# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 15:55:10 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: (9beta,13alpha,14beta,17alpha)-2-ethylestra-1(10),2,4-triene-3,17-diyl disulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 WZB  WZB  '(9beta,13alpha,14beta,17alpha)-2-ethylestra-1(10),2,4-triene-3,17-diyl disulfamate'  ligand  60  30  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WZB
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 WZB  OAH   O  OS    0  -0.658   7.1158   0.1286   1.4208
 WZB  SBD   S  S     0   1.562   6.6531  -0.8577   0.4686
 WZB  OAG   O  OS    0  -0.640   7.5601  -1.3489  -0.5441
 WZB  NAD   N  NC2   0  -0.893   5.9353  -2.0489   1.3380
 WZB  OAS   O  OC2   0  -0.594   5.4264  -0.3035  -0.3684
 WZB  CAX   C  CH1   0   0.069   4.3792   0.4256   0.3088
 WZB  CAM   C  CH2   0  -0.464   4.5507   1.9462   0.1770
 WZB  CAO   C  CH2   0  -0.453   3.1103   2.5062   0.1217
 WZB  CBB   C  CT    0  -0.112   3.0095   0.1232  -0.2947
 WZB  CBA   C  CH1   0  -0.199   2.2300   1.2756   0.3569
 WZB  CAB   C  CH3   0  -0.673   3.0637   0.2257  -1.8227
 WZB  CAQ   C  CH2   0  -0.407   2.3786  -1.1964   0.1348
 WZB  CAP   C  CH2   0  -0.455   0.8831  -1.2337  -0.1958
 WZB  CAY   C  CH1   0  -0.266   0.1228  -0.0250   0.3667
 WZB  CAZ   C  CH1   0  -0.241   0.7717   1.3034  -0.0551
 WZB  CAN   C  CH2   0  -0.430  -0.0034   2.4583   0.5608
 WZB  CAL   C  CH2   0  -0.507  -1.4040   2.5137  -0.0266
 WZB  CAU   C  CR6   0   0.047  -2.0710   1.1644  -0.1021
 WZB  CAI   C  CR16  0  -0.332  -3.4346   1.1173  -0.3716
 WZB  CAW   C  CR6   0   0.149  -1.3633  -0.0337   0.0551
 WZB  CAJ   C  CR16  0  -0.393  -2.0662  -1.2321  -0.0530
 WZB  CAT   C  CR6   0   0.081  -3.4315  -1.3026  -0.3108
 WZB  CAK   C  CH2   0  -0.504  -4.1131  -2.6411  -0.3999
 WZB  CAA   C  CH3   0  -0.661  -4.5122  -3.1883   0.9702
 WZB  CAV   C  CR6   0   0.261  -4.0961  -0.0922  -0.4637
 WZB  OAR   O  OC2   0  -0.603  -5.4471  -0.1195  -0.8011
 WZB  SBC   S  S     0   1.572  -6.5682   0.2859   0.2868
 WZB  OAF   O  OS    0  -0.628  -7.7630  -0.3050  -0.2646
 WZB  OAE   O  OS    0  -0.640  -6.1171  -0.0609   1.6139
 WZB  NAC   N  NC2   0  -0.890  -6.5514   1.9154   0.1842
 WZB  HAD1  H  HNC2  0   0.421   5.7306  -2.8789   0.7926
 WZB  HAD2  H  HNC2  0   0.426   6.4545  -2.2820   2.1769
 WZB  HAX   H  HCH1  0   0.260   4.3624   0.1309   1.3634
 WZB  HAM1  H  HCH2  0   0.250   5.1203   2.3507   1.0130
 WZB  HAM2  H  HCH2  0   0.246   5.1042   2.1856  -0.7322
 WZB  HAO1  H  HCH2  0   0.243   2.9433   3.2783   0.8728
 WZB  HAO2  H  HCH2  0   0.229   2.9026   2.9588  -0.8502
 WZB  HBA   H  HCH1  0   0.223   2.2408   1.0818   1.4413
 WZB  HAB1  H  HCH3  0   0.239   3.6980  -0.5592  -2.2363
 WZB  HAB2  H  HCH3  0   0.239   2.0799   0.1028  -2.2723
 WZB  HAB3  H  HCH3  0   0.238   3.4562   1.1825  -2.1685
 WZB  HAQ1  H  HCH2  0   0.233   2.8783  -2.0464  -0.3382
 WZB  HAQ2  H  HCH2  0   0.222   2.5103  -1.3193   1.2155
 WZB  HAZ   H  HCH1  0   0.224   0.7027   1.3997  -1.1470
 WZB  HAP1  H  HCH2  0   0.227   0.7314  -1.2906  -1.2774
 WZB  HAP2  H  HCH2  0   0.244   0.4765  -2.1595   0.2140
 WZB  HAY   H  HCH1  0   0.237   0.2177  -0.0751   1.4622
 WZB  HAN1  H  HCH2  0   0.220  -0.0469   2.3291   1.6478
 WZB  HAN2  H  HCH2  0   0.244   0.5022   3.4084   0.3768
 WZB  HAL1  H  HCH2  0   0.251  -2.0333   3.1999   0.5451
 WZB  HAL2  H  HCH2  0   0.246  -1.3486   2.9309  -1.0378
 WZB  HAI   H  HCR6  0   0.266  -3.9830   2.0401  -0.5153
 WZB  HAJ   H  HCR6  0   0.241  -1.5383  -2.1701   0.0679
 WZB  HAK1  H  HCH2  0   0.244  -4.9934  -2.5851  -1.0415
 WZB  HAK2  H  HCH2  0   0.245  -3.4308  -3.3451  -0.8810
 WZB  HAA1  H  HCH3  0   0.231  -4.9753  -4.1706   0.8716
 WZB  HAA2  H  HCH3  0   0.225  -3.6409  -3.2945   1.6178
 WZB  HAA3  H  HCH3  0   0.228  -5.2211  -2.5289   1.4688
 WZB  HAC1  H  HNC2  0   0.428  -7.0582   2.2817  -0.6142
 WZB  HAC2  H  HNC2  0   0.432  -6.8345   2.3642   1.0482

loop_
_chem_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
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 WZB  OAH  SBD   deloc     1.447  0.020  1.447
 WZB  SBD  OAG   deloc     1.445  0.020  1.445
 WZB  SBD  NAD   single    1.640  0.020  1.640
 WZB  SBD  OAS   single    1.585  0.020  1.585
 WZB  OAS  CAX   single    1.445  0.020  1.445
 WZB  CAX  CAM   single    1.536  0.020  1.536
 WZB  CAX  CBB   single    1.527  0.020  1.527
 WZB  CAM  CAO   single    1.546  0.020  1.546
 WZB  CAO  CBA   single    1.531  0.020  1.531
 WZB  CBB  CBA   single    1.536  0.020  1.536
 WZB  CBB  CAB   single    1.532  0.020  1.532
 WZB  CBB  CAQ   single    1.524  0.020  1.524
 WZB  CBA  CAZ   single    1.516  0.020  1.516
 WZB  CAQ  CAP   single    1.532  0.020  1.532
 WZB  CAP  CAY   single    1.535  0.020  1.535
 WZB  CAY  CAZ   single    1.537  0.020  1.537
 WZB  CAY  CAW   single    1.518  0.020  1.518
 WZB  CAZ  CAN   single    1.521  0.020  1.521
 WZB  CAN  CAL   single    1.520  0.020  1.520
 WZB  CAL  CAU   single    1.507  0.020  1.507
 WZB  CAU  CAI   aromatic  1.391  0.020  1.391
 WZB  CAU  CAW   aromatic  1.400  0.020  1.400
 WZB  CAI  CAV   aromatic  1.382  0.020  1.382
 WZB  CAW  CAJ   aromatic  1.394  0.020  1.394
 WZB  CAJ  CAT   aromatic  1.391  0.020  1.391
 WZB  CAT  CAK   single    1.505  0.020  1.505
 WZB  CAT  CAV   aromatic  1.389  0.020  1.389
 WZB  CAK  CAA   single    1.528  0.020  1.528
 WZB  CAV  OAR   single    1.393  0.020  1.393
 WZB  OAR  SBC   single    1.614  0.020  1.614
 WZB  SBC  OAF   deloc     1.443  0.020  1.443
 WZB  SBC  OAE   deloc     1.444  0.020  1.444
 WZB  SBC  NAC   single    1.633  0.020  1.633
 WZB  NAD  HAD1  single    0.890  0.020  1.040
 WZB  NAD  HAD2  single    0.890  0.020  1.040
 WZB  CAX  HAX   single    0.970  0.020  1.090
 WZB  CAM  HAM1  single    0.970  0.020  1.090
 WZB  CAM  HAM2  single    0.970  0.020  1.090
 WZB  CAO  HAO1  single    0.970  0.020  1.090
 WZB  CAO  HAO2  single    0.970  0.020  1.090
 WZB  CBA  HBA   single    0.970  0.020  1.090
 WZB  CAB  HAB1  single    0.970  0.020  1.090
 WZB  CAB  HAB2  single    0.970  0.020  1.090
 WZB  CAB  HAB3  single    0.970  0.020  1.090
 WZB  CAQ  HAQ1  single    0.970  0.020  1.090
 WZB  CAQ  HAQ2  single    0.970  0.020  1.090
 WZB  CAZ  HAZ   single    0.970  0.020  1.090
 WZB  CAP  HAP1  single    0.970  0.020  1.090
 WZB  CAP  HAP2  single    0.970  0.020  1.090
 WZB  CAY  HAY   single    0.970  0.020  1.090
 WZB  CAN  HAN1  single    0.970  0.020  1.090
 WZB  CAN  HAN2  single    0.970  0.020  1.090
 WZB  CAL  HAL1  single    0.970  0.020  1.090
 WZB  CAL  HAL2  single    0.970  0.020  1.090
 WZB  CAI  HAI   single    0.930  0.020  1.080
 WZB  CAJ  HAJ   single    0.930  0.020  1.080
 WZB  CAK  HAK1  single    0.970  0.020  1.090
 WZB  CAK  HAK2  single    0.970  0.020  1.090
 WZB  CAA  HAA1  single    0.970  0.020  1.090
 WZB  CAA  HAA2  single    0.970  0.020  1.090
 WZB  CAA  HAA3  single    0.970  0.020  1.090
 WZB  NAC  HAC1  single    0.890  0.020  1.040
 WZB  NAC  HAC2  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WZB  OAS   SBD  NAD   101.25  3.000
 WZB  OAS   SBD  OAG   103.55  3.000
 WZB  NAD   SBD  OAG   113.53  3.000
 WZB  OAS   SBD  OAH   110.90  3.000
 WZB  NAD   SBD  OAH   106.63  3.000
 WZB  OAG   SBD  OAH   119.48  3.000
 WZB  HAD2  NAD  HAD1  111.11  3.000
 WZB  HAD2  NAD  SBD   112.43  3.000
 WZB  HAD1  NAD  SBD   113.44  3.000
 WZB  CAX   OAS  SBD   119.33  3.000
 WZB  HAX   CAX  CBB   108.27  3.000
 WZB  HAX   CAX  CAM   110.53  3.000
 WZB  CBB   CAX  CAM   105.21  3.000
 WZB  HAX   CAX  OAS   109.07  3.000
 WZB  CBB   CAX  OAS   111.41  3.000
 WZB  CAM   CAX  OAS   112.24  3.000
 WZB  HAM2  CAM  HAM1  107.02  3.000
 WZB  HAM2  CAM  CAO   111.31  3.000
 WZB  HAM1  CAM  CAO   112.33  3.000
 WZB  HAM2  CAM  CAX   110.20  3.000
 WZB  HAM1  CAM  CAX   111.11  3.000
 WZB  CAO   CAM  CAX   104.92  3.000
 WZB  HAO2  CAO  HAO1  106.89  3.000
 WZB  HAO2  CAO  CBA   111.13  3.000
 WZB  HAO1  CAO  CBA   112.04  3.000
 WZB  HAO2  CAO  CAM   111.04  3.000
 WZB  HAO1  CAO  CAM   112.00  3.000
 WZB  CBA   CAO  CAM   103.83  3.000
 WZB  CAQ   CBB  CAB   110.70  3.000
 WZB  CAQ   CBB  CBA   108.65  3.000
 WZB  CAB   CBB  CBA   113.00  3.000
 WZB  CAQ   CBB  CAX   115.55  3.000
 WZB  CAB   CBB  CAX   110.43  3.000
 WZB  CBA   CBB  CAX    97.99  3.000
 WZB  HBA   CBA  CAZ   106.27  3.000
 WZB  HBA   CBA  CBB   106.30  3.000
 WZB  CAZ   CBA  CBB   112.75  3.000
 WZB  HBA   CBA  CAO   106.67  3.000
 WZB  CAZ   CBA  CAO   119.78  3.000
 WZB  CBB   CBA  CAO   104.24  3.000
 WZB  HAB3  CAB  HAB2  107.07  3.000
 WZB  HAB3  CAB  HAB1  107.57  3.000
 WZB  HAB2  CAB  HAB1  106.72  3.000
 WZB  HAB3  CAB  CBB   112.80  3.000
 WZB  HAB2  CAB  CBB   111.86  3.000
 WZB  HAB1  CAB  CBB   110.52  3.000
 WZB  HAQ2  CAQ  HAQ1  106.52  3.000
 WZB  HAQ2  CAQ  CAP   109.11  3.000
 WZB  HAQ1  CAQ  CAP   109.49  3.000
 WZB  HAQ2  CAQ  CBB   108.98  3.000
 WZB  HAQ1  CAQ  CBB   111.22  3.000
 WZB  CAP   CAQ  CBB   111.36  3.000
 WZB  HAP2  CAP  HAP1  106.00  3.000
 WZB  HAP2  CAP  CAY   110.24  3.000
 WZB  HAP1  CAP  CAY   109.55  3.000
 WZB  HAP2  CAP  CAQ   107.66  3.000
 WZB  HAP1  CAP  CAQ   110.50  3.000
 WZB  CAY   CAP  CAQ   112.66  3.000
 WZB  HAY   CAY  CAW   106.76  3.000
 WZB  HAY   CAY  CAZ   106.02  3.000
 WZB  CAW   CAY  CAZ   111.21  3.000
 WZB  HAY   CAY  CAP   106.63  3.000
 WZB  CAW   CAY  CAP   113.89  3.000
 WZB  CAZ   CAY  CAP   111.77  3.000
 WZB  HAZ   CAZ  CAN   107.70  3.000
 WZB  HAZ   CAZ  CAY   108.78  3.000
 WZB  CAN   CAZ  CAY   109.26  3.000
 WZB  HAZ   CAZ  CBA   109.41  3.000
 WZB  CAN   CAZ  CBA   113.21  3.000
 WZB  CAY   CAZ  CBA   108.40  3.000
 WZB  HAN2  CAN  HAN1  106.75  3.000
 WZB  HAN2  CAN  CAL   109.26  3.000
 WZB  HAN1  CAN  CAL   110.56  3.000
 WZB  HAN2  CAN  CAZ   110.88  3.000
 WZB  HAN1  CAN  CAZ   109.42  3.000
 WZB  CAL   CAN  CAZ   109.92  3.000
 WZB  HAL2  CAL  HAL1  105.84  3.000
 WZB  HAL2  CAL  CAU   108.49  3.000
 WZB  HAL1  CAL  CAU   109.49  3.000
 WZB  HAL2  CAL  CAN   108.91  3.000
 WZB  HAL1  CAL  CAN   110.58  3.000
 WZB  CAU   CAL  CAN   113.24  3.000
 WZB  CAW   CAU  CAI   119.23  3.000
 WZB  CAW   CAU  CAL   122.46  3.000
 WZB  CAI   CAU  CAL   118.30  3.000
 WZB  HAI   CAI  CAV   119.65  3.000
 WZB  HAI   CAI  CAU   119.55  3.000
 WZB  CAV   CAI  CAU   120.80  3.000
 WZB  CAJ   CAW  CAU   118.17  3.000
 WZB  CAJ   CAW  CAY   120.97  3.000
 WZB  CAU   CAW  CAY   120.85  3.000
 WZB  HAJ   CAJ  CAT   117.07  3.000
 WZB  HAJ   CAJ  CAW   119.36  3.000
 WZB  CAT   CAJ  CAW   123.57  3.000
 WZB  CAV   CAT  CAK   123.49  3.000
 WZB  CAV   CAT  CAJ   116.47  3.000
 WZB  CAK   CAT  CAJ   120.04  3.000
 WZB  HAK2  CAK  HAK1  106.15  3.000
 WZB  HAK2  CAK  CAA   109.11  3.000
 WZB  HAK1  CAK  CAA   109.57  3.000
 WZB  HAK2  CAK  CAT   108.45  3.000
 WZB  HAK1  CAK  CAT   110.77  3.000
 WZB  CAA   CAK  CAT   112.56  3.000
 WZB  HAA3  CAA  HAA2  107.88  3.000
 WZB  HAA3  CAA  HAA1  108.08  3.000
 WZB  HAA2  CAA  HAA1  107.77  3.000
 WZB  HAA3  CAA  CAK   111.32  3.000
 WZB  HAA2  CAA  CAK   111.01  3.000
 WZB  HAA1  CAA  CAK   110.63  3.000
 WZB  OAR   CAV  CAT   118.27  3.000
 WZB  OAR   CAV  CAI   119.85  3.000
 WZB  CAT   CAV  CAI   121.76  3.000
 WZB  SBC   OAR  CAV   120.37  3.000
 WZB  NAC   SBC  OAE   107.11  3.000
 WZB  NAC   SBC  OAF   113.16  3.000
 WZB  OAE   SBC  OAF   120.78  3.000
 WZB  NAC   SBC  OAR   101.61  3.000
 WZB  OAE   SBC  OAR   110.01  3.000
 WZB  OAF   SBC  OAR   102.40  3.000
 WZB  HAC2  NAC  HAC1  111.81  3.000
 WZB  HAC2  NAC  SBC   112.67  3.000
 WZB  HAC1  NAC  SBC   113.88  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
 WZB  CONST_01  CAT   CAV  CAI  CAU     0.00   0.0  0
 WZB  CONST_02  CAT   CAJ  CAW  CAU     0.00   0.0  0
 WZB  CONST_03  CAJ   CAW  CAU  CAI     0.00   0.0  0
 WZB  CONST_04  CAJ   CAT  CAV  CAI     0.00   0.0  0
 WZB  CONST_05  CAV   CAI  CAU  CAW     0.00   0.0  0
 WZB  CONST_06  CAV   CAT  CAJ  CAW     0.00   0.0  0
 WZB  CONST_07  OAR   CAV  CAI  CAU   180.00   0.0  0
 WZB  CONST_08  CAK   CAT  CAV  CAI   180.00   0.0  0
 WZB  CONST_09  CAK   CAT  CAJ  CAW   180.00   0.0  0
 WZB  CONST_10  OAR   CAV  CAT  CAJ   180.00   0.0  0
 WZB  CONST_11  HAJ   CAJ  CAW  CAY     0.00   0.0  0
 WZB  CONST_12  HAI   CAI  CAU  CAL     0.00   0.0  0
 WZB  Var_01    CBA   CAO  CAM  CAX     5.07  30.0  1
 WZB  Var_02    CAY   CAP  CAQ  CBB   -53.28  30.0  1
 WZB  Var_03    CAU   CAL  CAN  CAZ    45.17  30.0  1
 WZB  Var_04    CAI   CAU  CAL  CAN   167.59  30.0  1
 WZB  Var_05    CAA   CAK  CAT  CAJ    83.98  30.0  2
 WZB  Var_06    OAF   SBC  OAR  CAV  -160.74  30.0  3
 WZB  Var_07    HAA1  CAA  CAK  CAT  -178.30  30.0  3
 WZB  Var_08    HAD1  NAD  SBD  OAH  -168.88  30.0  3
 WZB  Var_09    HAC1  NAC  SBC  OAR    78.77  30.0  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
 WZB  chir_01  CAX  OAS  CAM  CBB  negativ
 WZB  chir_02  CBB  CAQ  CBA  CAX  negativ
 WZB  chir_03  CBA  CAO  CBB  CAZ  positiv
 WZB  chir_04  CAY  CAW  CAZ  CAP  positiv
 WZB  chir_05  CAZ  CAN  CAY  CBA  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 WZB  plan-1  CAY  0.020
 WZB  plan-1  CAL  0.020
 WZB  plan-1  CAU  0.020
 WZB  plan-1  CAI  0.020
 WZB  plan-1  CAW  0.020
 WZB  plan-1  CAJ  0.020
 WZB  plan-1  CAT  0.020
 WZB  plan-1  CAK  0.020
 WZB  plan-1  CAV  0.020
 WZB  plan-1  OAR  0.020
 WZB  plan-1  HAI  0.020
 WZB  plan-1  HAJ  0.020

