# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 15:56:46 2022
#   Inital geometry file: a 123 line input string
#   Ligand name: (13alpha,14beta,17alpha)-3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-yl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)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
 WZC  WZC  '(13alpha,14beta,17alpha)-3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-yl sulfamate'  ligand  53  26  .  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_WZC
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
 WZC  OAD   O  OS    0  -0.658   5.8003   0.1380   1.2538
 WZC  SAZ   S  S     0   1.562   5.2780  -0.8599   0.3453
 WZC  OAE   O  OS    0  -0.640   6.1351  -1.4046  -0.6835
 WZC  NAC   N  NC2   0  -0.893   4.5562  -2.0043   1.2723
 WZC  OAP   O  OC2   0  -0.595   4.0393  -0.2924  -0.4647
 WZC  CAV   C  CH1   0   0.068   3.0440   0.4968   0.2245
 WZC  CAK   C  CH2   0  -0.465   3.2379   2.0009  -0.0133
 WZC  CAM   C  CH2   0  -0.452   1.8093   2.5925   0.0037
 WZC  CAX   C  CH1   0  -0.199   0.9165   1.3960   0.3464
 WZC  CAW   C  CH1   0  -0.238  -0.5587   1.4346  -0.0021
 WZC  CAJ   C  CH2   0  -0.429  -1.2820   2.6439   0.5701
 WZC  CAI   C  CH2   0  -0.503  -2.7058   2.6963   0.0397
 WZC  CAR   C  CR6   0   0.041  -3.4015   1.3588   0.0688
 WZC  CAG   C  CR16  0  -0.387  -4.7823   1.3310  -0.1431
 WZC  CAQ   C  CR6   0   0.272  -5.4956   0.1505  -0.1485
 WZC  OAF   O  OH1   0  -0.637  -6.8300   0.1768  -0.3599
 WZC  CAS   C  CR6   0   0.311  -4.8112  -1.0539   0.0723
 WZC  OAO   O  O2    0  -0.493  -5.5877  -2.1629   0.0572
 WZC  CAA   C  CH3   0  -0.432  -4.9740  -3.4178   0.2644
 WZC  CAH   C  CR16  0  -0.468  -3.4447  -1.0324   0.2824
 WZC  CAT   C  CR6   0   0.118  -2.7149   0.1635   0.2749
 WZC  CAU   C  CH1   0  -0.261  -1.2172   0.1521   0.5305
 WZC  CAL   C  CH2   0  -0.457  -0.5094  -1.1082   0.0135
 WZC  CAN   C  CH2   0  -0.405   1.0032  -1.0869   0.2598
 WZC  CAY   C  CT    0  -0.111   1.6357   0.1908  -0.2791
 WZC  CAB   C  CH3   0  -0.674   1.6036   0.2036  -1.8113
 WZC  HAC1  H  HNC2  0   0.426   5.1007  -2.2351   2.0959
 WZC  HAC2  H  HNC2  0   0.421   4.3003  -2.8394   0.7571
 WZC  HAV   H  HCH1  0   0.260   3.0862   0.2698   1.2949
 WZC  HAK1  H  HCH2  0   0.250   3.8810   2.4409   0.7483
 WZC  HAK2  H  HCH2  0   0.245   3.7218   2.1683  -0.9767
 WZC  HAM1  H  HCH2  0   0.242   1.7087   3.3955   0.7339
 WZC  HAM2  H  HCH2  0   0.229   1.5491   3.0160  -0.9689
 WZC  HAX   H  HCH1  0   0.222   0.9752   1.2584   1.4373
 WZC  HAW   H  HCH1  0   0.221  -0.6685   1.4659  -1.0944
 WZC  HAJ1  H  HCH2  0   0.216  -1.2804   2.5824   1.6641
 WZC  HAJ2  H  HCH2  0   0.240  -0.7640   3.5685   0.3059
 WZC  HAU   H  HCH1  0   0.229  -1.0727   0.1693   1.6219
 WZC  HAI1  H  HCH2  0   0.244  -3.2937   3.4277   0.6000
 WZC  HAI2  H  HCH2  0   0.238  -2.6859   3.0601  -0.9934
 WZC  HAG   H  HCR6  0   0.250  -5.3161   2.2608  -0.3100
 WZC  HAF   H  HOH1  0   0.470  -7.1802  -0.7220  -0.3597
 WZC  HAH   H  HCR6  0   0.269  -2.9268  -1.9641   0.4646
 WZC  HAA1  H  HCH3  0   0.262  -5.7630  -4.1632   0.2082
 WZC  HAA2  H  HCH3  0   0.227  -4.2269  -3.6362  -0.5031
 WZC  HAA3  H  HCH3  0   0.229  -4.4979  -3.4788   1.2464
 WZC  HAL1  H  HCH2  0   0.241  -0.9122  -1.9948   0.5067
 WZC  HAL2  H  HCH2  0   0.225  -0.7231  -1.2355  -1.0515
 WZC  HAN1  H  HCH2  0   0.221   1.1927  -1.1543   1.3369
 WZC  HAN2  H  HCH2  0   0.232   1.4596  -1.9728  -0.1909
 WZC  HAB1  H  HCH3  0   0.238   2.1956  -0.6198  -2.2128
 WZC  HAB2  H  HCH3  0   0.240   0.5927   0.0814  -2.1965
 WZC  HAB3  H  HCH3  0   0.237   1.9944   1.1288  -2.2365

loop_
_chem_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
 WZC  OAD  SAZ   deloc     1.447  0.020  1.447
 WZC  SAZ  OAE   deloc     1.446  0.020  1.446
 WZC  SAZ  NAC   single    1.640  0.020  1.640
 WZC  SAZ  OAP   single    1.585  0.020  1.585
 WZC  OAP  CAV   single    1.445  0.020  1.445
 WZC  CAV  CAK   single    1.535  0.020  1.535
 WZC  CAV  CAY   single    1.527  0.020  1.527
 WZC  CAK  CAM   single    1.546  0.020  1.546
 WZC  CAM  CAX   single    1.532  0.020  1.532
 WZC  CAX  CAW   single    1.516  0.020  1.516
 WZC  CAX  CAY   single    1.537  0.020  1.537
 WZC  CAW  CAJ   single    1.521  0.020  1.521
 WZC  CAW  CAU   single    1.537  0.020  1.537
 WZC  CAJ  CAI   single    1.520  0.020  1.520
 WZC  CAI  CAR   single    1.508  0.020  1.508
 WZC  CAR  CAG   aromatic  1.397  0.020  1.397
 WZC  CAR  CAT   aromatic  1.394  0.020  1.394
 WZC  CAG  CAQ   aromatic  1.379  0.020  1.379
 WZC  CAQ  OAF   single    1.351  0.020  1.351
 WZC  CAQ  CAS   aromatic  1.403  0.020  1.403
 WZC  CAS  OAO   single    1.354  0.020  1.354
 WZC  CAS  CAH   aromatic  1.383  0.020  1.383
 WZC  OAO  CAA   single    1.412  0.020  1.412
 WZC  CAH  CAT   aromatic  1.401  0.020  1.401
 WZC  CAT  CAU   single    1.519  0.020  1.519
 WZC  CAU  CAL   single    1.535  0.020  1.535
 WZC  CAL  CAN   single    1.533  0.020  1.533
 WZC  CAN  CAY   single    1.524  0.020  1.524
 WZC  CAY  CAB   single    1.533  0.020  1.533
 WZC  NAC  HAC1  single    0.890  0.020  1.040
 WZC  NAC  HAC2  single    0.890  0.020  1.040
 WZC  CAV  HAV   single    0.970  0.020  1.090
 WZC  CAK  HAK1  single    0.970  0.020  1.090
 WZC  CAK  HAK2  single    0.970  0.020  1.090
 WZC  CAM  HAM1  single    0.970  0.020  1.090
 WZC  CAM  HAM2  single    0.970  0.020  1.090
 WZC  CAX  HAX   single    0.970  0.020  1.090
 WZC  CAW  HAW   single    0.970  0.020  1.090
 WZC  CAJ  HAJ1  single    0.970  0.020  1.090
 WZC  CAJ  HAJ2  single    0.970  0.020  1.090
 WZC  CAU  HAU   single    0.970  0.020  1.090
 WZC  CAI  HAI1  single    0.970  0.020  1.090
 WZC  CAI  HAI2  single    0.970  0.020  1.090
 WZC  CAG  HAG   single    0.930  0.020  1.080
 WZC  OAF  HAF   single    0.850  0.020  0.980
 WZC  CAH  HAH   single    0.930  0.020  1.080
 WZC  CAA  HAA1  single    0.970  0.020  1.090
 WZC  CAA  HAA2  single    0.970  0.020  1.090
 WZC  CAA  HAA3  single    0.970  0.020  1.090
 WZC  CAL  HAL1  single    0.970  0.020  1.090
 WZC  CAL  HAL2  single    0.970  0.020  1.090
 WZC  CAN  HAN1  single    0.970  0.020  1.090
 WZC  CAN  HAN2  single    0.970  0.020  1.090
 WZC  CAB  HAB1  single    0.970  0.020  1.090
 WZC  CAB  HAB2  single    0.970  0.020  1.090
 WZC  CAB  HAB3  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WZC  OAP   SAZ  NAC   101.23  3.000
 WZC  OAP   SAZ  OAE   103.57  3.000
 WZC  NAC   SAZ  OAE   113.59  3.000
 WZC  OAP   SAZ  OAD   110.86  3.000
 WZC  NAC   SAZ  OAD   106.57  3.000
 WZC  OAE   SAZ  OAD   119.51  3.000
 WZC  HAC2  NAC  HAC1  111.15  3.000
 WZC  HAC2  NAC  SAZ   113.49  3.000
 WZC  HAC1  NAC  SAZ   112.44  3.000
 WZC  CAV   OAP  SAZ   119.34  3.000
 WZC  HAV   CAV  CAY   108.45  3.000
 WZC  HAV   CAV  CAK   110.47  3.000
 WZC  CAY   CAV  CAK   105.17  3.000
 WZC  HAV   CAV  OAP   109.06  3.000
 WZC  CAY   CAV  OAP   111.62  3.000
 WZC  CAK   CAV  OAP   111.98  3.000
 WZC  HAK2  CAK  HAK1  107.07  3.000
 WZC  HAK2  CAK  CAM   111.15  3.000
 WZC  HAK1  CAK  CAM   112.53  3.000
 WZC  HAK2  CAK  CAV   110.07  3.000
 WZC  HAK1  CAK  CAV   111.22  3.000
 WZC  CAM   CAK  CAV   104.86  3.000
 WZC  HAM2  CAM  HAM1  106.79  3.000
 WZC  HAM2  CAM  CAX   111.30  3.000
 WZC  HAM1  CAM  CAX   111.83  3.000
 WZC  HAM2  CAM  CAK   111.01  3.000
 WZC  HAM1  CAM  CAK   112.00  3.000
 WZC  CAX   CAM  CAK   104.01  3.000
 WZC  HAX   CAX  CAY   106.28  3.000
 WZC  HAX   CAX  CAW   106.43  3.000
 WZC  CAY   CAX  CAW   112.45  3.000
 WZC  HAX   CAX  CAM   106.74  3.000
 WZC  CAY   CAX  CAM   104.41  3.000
 WZC  CAW   CAX  CAM   119.72  3.000
 WZC  HAW   CAW  CAU   109.00  3.000
 WZC  HAW   CAW  CAJ   107.70  3.000
 WZC  CAU   CAW  CAJ   109.23  3.000
 WZC  HAW   CAW  CAX   109.06  3.000
 WZC  CAU   CAW  CAX   108.42  3.000
 WZC  CAJ   CAW  CAX   113.36  3.000
 WZC  HAJ2  CAJ  HAJ1  106.77  3.000
 WZC  HAJ2  CAJ  CAI   109.30  3.000
 WZC  HAJ1  CAJ  CAI   110.58  3.000
 WZC  HAJ2  CAJ  CAW   110.89  3.000
 WZC  HAJ1  CAJ  CAW   109.29  3.000
 WZC  CAI   CAJ  CAW   109.97  3.000
 WZC  HAI2  CAI  HAI1  105.72  3.000
 WZC  HAI2  CAI  CAR   108.73  3.000
 WZC  HAI1  CAI  CAR   109.60  3.000
 WZC  HAI2  CAI  CAJ   108.87  3.000
 WZC  HAI1  CAI  CAJ   110.37  3.000
 WZC  CAR   CAI  CAJ   113.25  3.000
 WZC  CAT   CAR  CAG   119.49  3.000
 WZC  CAT   CAR  CAI   122.43  3.000
 WZC  CAG   CAR  CAI   118.08  3.000
 WZC  HAG   CAG  CAQ   118.59  3.000
 WZC  HAG   CAG  CAR   119.50  3.000
 WZC  CAQ   CAG  CAR   121.91  3.000
 WZC  CAS   CAQ  OAF   121.55  3.000
 WZC  CAS   CAQ  CAG   118.81  3.000
 WZC  OAF   CAQ  CAG   119.64  3.000
 WZC  HAF   OAF  CAQ   109.89  3.000
 WZC  CAH   CAS  OAO   125.54  3.000
 WZC  CAH   CAS  CAQ   119.52  3.000
 WZC  OAO   CAS  CAQ   114.94  3.000
 WZC  CAA   OAO  CAS   118.49  3.000
 WZC  HAA3  CAA  HAA2  108.78  3.000
 WZC  HAA3  CAA  HAA1  108.93  3.000
 WZC  HAA2  CAA  HAA1  108.83  3.000
 WZC  HAA3  CAA  OAO   111.76  3.000
 WZC  HAA2  CAA  OAO   111.81  3.000
 WZC  HAA1  CAA  OAO   106.64  3.000
 WZC  HAH   CAH  CAT   119.14  3.000
 WZC  HAH   CAH  CAS   119.04  3.000
 WZC  CAT   CAH  CAS   121.82  3.000
 WZC  CAU   CAT  CAH   120.41  3.000
 WZC  CAU   CAT  CAR   121.12  3.000
 WZC  CAH   CAT  CAR   118.44  3.000
 WZC  HAU   CAU  CAL   106.62  3.000
 WZC  HAU   CAU  CAT   107.22  3.000
 WZC  CAL   CAU  CAT   113.83  3.000
 WZC  HAU   CAU  CAW   105.92  3.000
 WZC  CAL   CAU  CAW   111.76  3.000
 WZC  CAT   CAU  CAW   110.97  3.000
 WZC  HAL2  CAL  HAL1  105.86  3.000
 WZC  HAL2  CAL  CAN   110.55  3.000
 WZC  HAL1  CAL  CAN   107.63  3.000
 WZC  HAL2  CAL  CAU   109.47  3.000
 WZC  HAL1  CAL  CAU   110.15  3.000
 WZC  CAN   CAL  CAU   112.92  3.000
 WZC  HAN2  CAN  HAN1  106.44  3.000
 WZC  HAN2  CAN  CAY   111.11  3.000
 WZC  HAN1  CAN  CAY   109.11  3.000
 WZC  HAN2  CAN  CAL   109.53  3.000
 WZC  HAN1  CAN  CAL   109.14  3.000
 WZC  CAY   CAN  CAL   111.37  3.000
 WZC  CAB   CAY  CAN   110.60  3.000
 WZC  CAB   CAY  CAX   112.99  3.000
 WZC  CAN   CAY  CAX   108.62  3.000
 WZC  CAB   CAY  CAV   110.33  3.000
 WZC  CAN   CAY  CAV   115.73  3.000
 WZC  CAX   CAY  CAV    98.07  3.000
 WZC  HAB3  CAB  HAB2  106.85  3.000
 WZC  HAB3  CAB  HAB1  107.60  3.000
 WZC  HAB2  CAB  HAB1  106.80  3.000
 WZC  HAB3  CAB  CAY   112.91  3.000
 WZC  HAB2  CAB  CAY   111.85  3.000
 WZC  HAB1  CAB  CAY   110.51  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
 WZC  CONST_01  CAS   CAQ  CAG  CAR     0.00   0.0  0
 WZC  CONST_02  CAS   CAH  CAT  CAR     0.00   0.0  0
 WZC  CONST_03  CAH   CAT  CAR  CAG     0.00   0.0  0
 WZC  CONST_04  CAH   CAS  CAQ  CAG     0.00   0.0  0
 WZC  CONST_05  CAT   CAR  CAG  CAQ     0.00   0.0  0
 WZC  CONST_06  CAT   CAH  CAS  CAQ     0.00   0.0  0
 WZC  CONST_07  OAF   CAQ  CAG  CAR   180.00   0.0  0
 WZC  CONST_08  OAO   CAS  CAQ  CAG   180.00   0.0  0
 WZC  CONST_09  CAH   CAS  CAQ  OAF   180.00   0.0  0
 WZC  CONST_10  CAT   CAH  CAS  OAO   180.00   0.0  0
 WZC  CONST_11  HAG   CAG  CAR  CAI     0.00   0.0  0
 WZC  CONST_12  HAH   CAH  CAT  CAR   180.00   0.0  0
 WZC  Var_01    CAX   CAM  CAK  CAV     3.77  30.0  1
 WZC  Var_02    CAR   CAI  CAJ  CAW    44.73  30.0  1
 WZC  Var_03    CAG   CAR  CAI  CAJ   167.66  30.0  1
 WZC  Var_04    CAY   CAN  CAL  CAU   -52.70  30.0  1
 WZC  Var_05    CAH   CAS  OAO  CAA    -0.34  30.0  2
 WZC  Var_06    HAA1  CAA  OAO  CAS  -179.68  30.0  3
 WZC  Var_07    HAC1  NAC  SAZ  OAD   -42.26  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
 WZC  chir_01  CAV  OAP  CAK  CAY  negativ
 WZC  chir_02  CAX  CAY  CAW  CAM  positiv
 WZC  chir_03  CAW  CAX  CAJ  CAU  positiv
 WZC  chir_04  CAU  CAW  CAT  CAL  negativ
 WZC  chir_05  CAY  CAN  CAX  CAV  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 WZC  plan-1  CAI  0.020
 WZC  plan-1  CAR  0.020
 WZC  plan-1  CAG  0.020
 WZC  plan-1  CAQ  0.020
 WZC  plan-1  OAF  0.020
 WZC  plan-1  CAS  0.020
 WZC  plan-1  OAO  0.020
 WZC  plan-1  CAH  0.020
 WZC  plan-1  CAT  0.020
 WZC  plan-1  CAU  0.020
 WZC  plan-1  HAG  0.020
 WZC  plan-1  HAH  0.020

