# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:37:02 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[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
 VZ4  VZ4  '(9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate'  ligand  53  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VZ4
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
 VZ4  CAA   C  CH3   0  -0.662   3.2019  -3.0709  -1.1029
 VZ4  CAB   C  CH3   0  -0.667  -4.5394  -0.4535   1.7519
 VZ4  NAC   N  NC2   0  -0.887   5.0575   2.2212  -0.2890
 VZ4  OAE   O  OS    0  -0.633   4.6909   0.0850  -1.4744
 VZ4  OAF   O  OS    0  -0.632   6.3682   0.2308   0.4040
 VZ4  CAG   C  CR16  0  -0.351   1.8984   1.1498   0.5688
 VZ4  CAH   C  CR16  0  -0.390   0.8135  -1.3018   0.0301
 VZ4  CAI   C  CH2   0  -0.508   3.0000  -2.5002   0.2998
 VZ4  CAJ   C  CH2   0  -0.567  -6.0802   1.1018  -0.5024
 VZ4  CAK   C  CH2   0  -0.508  -0.2710   2.3373   0.2617
 VZ4  CAL   C  CH2   0  -0.461  -4.7634   1.8316  -0.1958
 VZ4  CAM   C  CH2   0  -0.432  -1.6229   2.1679  -0.4115
 VZ4  CAN   C  CH2   0  -0.453  -2.1253  -1.6273   0.1826
 VZ4  CAO   C  CH2   0  -0.407  -3.6054  -1.7605  -0.1938
 VZ4  CAQ   C  C     0   0.430  -5.7890  -0.3807  -0.3146
 VZ4  CAR   C  CR6   0   0.095   2.1760  -1.2404   0.3046
 VZ4  CAS   C  CR6   0   0.045   0.5425   1.0686   0.2709
 VZ4  CAT   C  CR6   0   0.261   2.6946   0.0193   0.5766
 VZ4  CAU   C  CR6   0   0.150  -0.0211  -0.1864   0.0074
 VZ4  CAV   C  CH1   0  -0.270  -1.4931  -0.3265  -0.3352
 VZ4  CAW   C  CH1   0  -0.237  -2.2975   0.9079   0.1065
 VZ4  CAX   C  CH1   0  -0.201  -3.7218   0.7272  -0.3807
 VZ4  CAY   C  CT    0  -0.206  -4.3808  -0.5205   0.2210
 VZ4  SAZ   S  S     0   1.565   5.1141   0.6031  -0.1967
 VZ4  HAA   H  HCH3  0   0.231   3.7870  -3.9902  -1.0598
 VZ4  HAAA  H  HCH3  0   0.224   2.2483  -3.3092  -1.5753
 VZ4  HAAB  H  HCH3  0   0.233   3.7284  -2.3647  -1.7429
 VZ4  HAB   H  HCH3  0   0.245  -5.0804  -1.3336   2.1036
 VZ4  HABA  H  HCH3  0   0.248  -3.5792  -0.4362   2.2659
 VZ4  HABB  H  HCH3  0   0.246  -5.0943   0.4254   2.0827
 VZ4  HAH   H  HCR6  0   0.245   0.3980  -2.2793  -0.1839
 VZ4  HAN   H  HCH2  0   0.228  -1.9980  -1.6850   1.2677
 VZ4  HANA  H  HCH2  0   0.247  -1.6016  -2.4918  -0.2279
 VZ4  HAO   H  HCH2  0   0.231  -3.6873  -1.8935  -1.2774
 VZ4  HAOA  H  HCH2  0   0.236  -4.0213  -2.6601   0.2660
 VZ4  HAV   H  HCH1  0   0.240  -1.5597  -0.3567  -1.4332
 VZ4  HNAC  H  HNC2  0   0.433   5.2827   2.7150   0.5670
 VZ4  HNAA  H  HNC2  0   0.431   4.2556   2.6062  -0.7735
 VZ4  HAG   H  HCR6  0   0.260   2.3272   2.1140   0.8188
 VZ4  HAI   H  HCH2  0   0.247   2.4943  -3.2462   0.9175
 VZ4  HAIA  H  HCH2  0   0.241   3.9702  -2.3293   0.7665
 VZ4  HAJ   H  HCH2  0   0.279  -6.9194   1.4111   0.1242
 VZ4  HAJA  H  HCH2  0   0.278  -6.3929   1.2594  -1.5382
 VZ4  HAK   H  HCH2  0   0.251   0.3023   3.1311  -0.2228
 VZ4  HAKA  H  HCH2  0   0.247  -0.4227   2.6660   1.2954
 VZ4  HAL   H  HCH2  0   0.250  -4.5990   2.6724  -0.8693
 VZ4  HALA  H  HCH2  0   0.233  -4.7541   2.2274   0.8219
 VZ4  HAM   H  HCH2  0   0.244  -2.2397   3.0476  -0.2160
 VZ4  HAMA  H  HCH2  0   0.222  -1.5029   2.1004  -1.4982
 VZ4  HAW   H  HCH1  0   0.226  -2.2930   0.9579   1.2037
 VZ4  HAX   H  HCH1  0   0.228  -3.6596   0.5488  -1.4665
 VZ4  OAD   O  O     0  -0.400  -6.5558  -1.2826  -0.5530
 VZ4  OAP   O  OC2   0  -0.598   4.0337   0.1418   0.9294

loop_
_chem_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
 VZ4  CAI   CAA   single    1.528  0.020  1.528
 VZ4  CAA   HAA   single    0.970  0.020  1.090
 VZ4  CAA   HAAA  single    0.970  0.020  1.090
 VZ4  CAA   HAAB  single    0.970  0.020  1.090
 VZ4  CAY   CAB   single    1.540  0.020  1.540
 VZ4  CAB   HAB   single    0.970  0.020  1.090
 VZ4  CAB   HABB  single    0.970  0.020  1.090
 VZ4  CAB   HABA  single    0.970  0.020  1.090
 VZ4  SAZ   NAC   single    1.622  0.020  1.622
 VZ4  NAC   HNAC  single    0.890  0.020  1.040
 VZ4  NAC   HNAA  single    0.890  0.020  1.040
 VZ4  CAQ   OAD   double    1.208  0.020  1.208
 VZ4  SAZ   OAE   deloc     1.442  0.020  1.442
 VZ4  SAZ   OAF   deloc     1.439  0.020  1.439
 VZ4  CAS   CAG   aromatic  1.391  0.020  1.391
 VZ4  CAG   CAT   aromatic  1.383  0.020  1.383
 VZ4  CAG   HAG   single    0.930  0.020  1.080
 VZ4  CAU   CAH   aromatic  1.393  0.020  1.393
 VZ4  HAH   CAH   single    0.930  0.020  1.080
 VZ4  CAH   CAR   aromatic  1.391  0.020  1.391
 VZ4  CAR   CAI   single    1.505  0.020  1.505
 VZ4  CAI   HAI   single    0.970  0.020  1.090
 VZ4  CAI   HAIA  single    0.970  0.020  1.090
 VZ4  CAJ   CAL   single    1.536  0.020  1.536
 VZ4  CAJ   CAQ   single    1.522  0.020  1.522
 VZ4  CAJ   HAJ   single    0.970  0.020  1.090
 VZ4  CAJ   HAJA  single    0.970  0.020  1.090
 VZ4  CAM   CAK   single    1.520  0.020  1.520
 VZ4  CAK   CAS   single    1.507  0.020  1.507
 VZ4  CAK   HAK   single    0.970  0.020  1.090
 VZ4  CAK   HAKA  single    0.970  0.020  1.090
 VZ4  CAL   CAX   single    1.529  0.020  1.529
 VZ4  CAL   HAL   single    0.970  0.020  1.090
 VZ4  CAL   HALA  single    0.970  0.020  1.090
 VZ4  CAM   CAW   single    1.520  0.020  1.520
 VZ4  CAM   HAM   single    0.970  0.020  1.090
 VZ4  CAM   HAMA  single    0.970  0.020  1.090
 VZ4  CAV   CAN   single    1.536  0.020  1.536
 VZ4  CAO   CAN   single    1.533  0.020  1.533
 VZ4  CAN   HAN   single    0.970  0.020  1.090
 VZ4  CAN   HANA  single    0.970  0.020  1.090
 VZ4  HAOA  CAO   single    0.970  0.020  1.090
 VZ4  CAY   CAO   single    1.520  0.020  1.520
 VZ4  CAO   HAO   single    0.970  0.020  1.090
 VZ4  CAT   OAP   single    1.390  0.020  1.390
 VZ4  OAP   SAZ   single    1.627  0.020  1.627
 VZ4  CAQ   CAY   single    1.513  0.020  1.513
 VZ4  CAT   CAR   aromatic  1.389  0.020  1.389
 VZ4  CAS   CAU   aromatic  1.401  0.020  1.401
 VZ4  CAV   CAU   single    1.518  0.020  1.518
 VZ4  HAV   CAV   single    0.970  0.020  1.090
 VZ4  CAW   CAV   single    1.538  0.020  1.538
 VZ4  CAX   CAW   single    1.516  0.020  1.516
 VZ4  CAW   HAW   single    0.970  0.020  1.090
 VZ4  CAX   CAY   single    1.534  0.020  1.534
 VZ4  CAX   HAX   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
 VZ4  HAAB  CAA  HAAA  108.05  3.000
 VZ4  HAAB  CAA  HAA   108.10  3.000
 VZ4  HAAA  CAA  HAA   107.58  3.000
 VZ4  HAAB  CAA  CAI   111.18  3.000
 VZ4  HAAA  CAA  CAI   111.33  3.000
 VZ4  HAA   CAA  CAI   110.46  3.000
 VZ4  HABB  CAB  HABA  107.00  3.000
 VZ4  HABA  CAB  HAB   107.32  3.000
 VZ4  HABB  CAB  HAB   107.45  3.000
 VZ4  HABA  CAB  CAY   112.27  3.000
 VZ4  HABB  CAB  CAY   112.88  3.000
 VZ4  HAB   CAB  CAY   109.65  3.000
 VZ4  HNAA  NAC  HNAC  113.25  3.000
 VZ4  HNAA  NAC  SAZ   115.73  3.000
 VZ4  HNAC  NAC  SAZ   115.48  3.000
 VZ4  HAG   CAG  CAT   119.86  3.000
 VZ4  HAG   CAG  CAS   119.14  3.000
 VZ4  CAT   CAG  CAS   120.99  3.000
 VZ4  HAH   CAH  CAU   119.30  3.000
 VZ4  HAH   CAH  CAR   117.02  3.000
 VZ4  CAU   CAH  CAR   123.68  3.000
 VZ4  HAIA  CAI  HAI   106.07  3.000
 VZ4  HAIA  CAI  CAR   110.77  3.000
 VZ4  HAI   CAI  CAR   108.44  3.000
 VZ4  HAIA  CAI  CAA   109.51  3.000
 VZ4  HAI   CAI  CAA   108.98  3.000
 VZ4  CAR   CAI  CAA   112.82  3.000
 VZ4  HAJA  CAJ  HAJ   106.43  3.000
 VZ4  HAJA  CAJ  CAQ   108.18  3.000
 VZ4  HAJ   CAJ  CAQ   110.61  3.000
 VZ4  HAJA  CAJ  CAL   111.45  3.000
 VZ4  HAJ   CAJ  CAL   114.18  3.000
 VZ4  CAQ   CAJ  CAL   105.91  3.000
 VZ4  HAKA  CAK  HAK   105.85  3.000
 VZ4  HAKA  CAK  CAS   108.76  3.000
 VZ4  HAK   CAK  CAS   109.34  3.000
 VZ4  HAKA  CAK  CAM   109.17  3.000
 VZ4  HAK   CAK  CAM   110.57  3.000
 VZ4  CAS   CAK  CAM   112.89  3.000
 VZ4  HALA  CAL  HAL   107.16  3.000
 VZ4  HALA  CAL  CAX   111.63  3.000
 VZ4  HAL   CAL  CAX   112.32  3.000
 VZ4  HALA  CAL  CAJ   111.44  3.000
 VZ4  HAL   CAL  CAJ   111.87  3.000
 VZ4  CAX   CAL  CAJ   102.51  3.000
 VZ4  HAMA  CAM  HAM   106.81  3.000
 VZ4  HAMA  CAM  CAW   109.61  3.000
 VZ4  HAM   CAM  CAW   110.85  3.000
 VZ4  HAMA  CAM  CAK   110.42  3.000
 VZ4  HAM   CAM  CAK   109.47  3.000
 VZ4  CAW   CAM  CAK   109.65  3.000
 VZ4  HANA  CAN  HAN   105.99  3.000
 VZ4  HANA  CAN  CAV   110.28  3.000
 VZ4  HAN   CAN  CAV   109.34  3.000
 VZ4  HANA  CAN  CAO   107.59  3.000
 VZ4  HAN   CAN  CAO   110.57  3.000
 VZ4  CAV   CAN  CAO   112.84  3.000
 VZ4  HAOA  CAO  HAO   106.74  3.000
 VZ4  HAO   CAO  CAY   109.33  3.000
 VZ4  HAOA  CAO  CAY   111.26  3.000
 VZ4  HAO   CAO  CAN   109.02  3.000
 VZ4  CAY   CAO  CAN   110.77  3.000
 VZ4  HAOA  CAO  CAN   109.62  3.000
 VZ4  CAY   CAQ  CAJ   108.16  3.000
 VZ4  CAY   CAQ  OAD   126.29  3.000
 VZ4  CAJ   CAQ  OAD   125.55  3.000
 VZ4  CAT   CAR  CAI   123.72  3.000
 VZ4  CAT   CAR  CAH   116.37  3.000
 VZ4  CAI   CAR  CAH   119.91  3.000
 VZ4  CAU   CAS  CAK   122.40  3.000
 VZ4  CAU   CAS  CAG   119.01  3.000
 VZ4  CAK   CAS  CAG   118.58  3.000
 VZ4  CAR   CAT  OAP   119.29  3.000
 VZ4  CAR   CAT  CAG   121.69  3.000
 VZ4  OAP   CAT  CAG   118.95  3.000
 VZ4  CAV   CAU  CAS   121.02  3.000
 VZ4  CAV   CAU  CAH   120.71  3.000
 VZ4  CAS   CAU  CAH   118.24  3.000
 VZ4  HAV   CAV  CAW   106.07  3.000
 VZ4  CAW   CAV  CAU   111.61  3.000
 VZ4  HAV   CAV  CAU   106.65  3.000
 VZ4  CAW   CAV  CAN   111.56  3.000
 VZ4  HAV   CAV  CAN   106.75  3.000
 VZ4  CAU   CAV  CAN   113.65  3.000
 VZ4  HAW   CAW  CAX   109.28  3.000
 VZ4  HAW   CAW  CAV   108.73  3.000
 VZ4  CAX   CAW  CAV   107.66  3.000
 VZ4  HAW   CAW  CAM   107.51  3.000
 VZ4  CAX   CAW  CAM   113.97  3.000
 VZ4  CAV   CAW  CAM   109.59  3.000
 VZ4  HAX   CAX  CAY   106.20  3.000
 VZ4  HAX   CAX  CAW   106.43  3.000
 VZ4  CAY   CAX  CAW   111.99  3.000
 VZ4  HAX   CAX  CAL   105.93  3.000
 VZ4  CAY   CAX  CAL   104.32  3.000
 VZ4  CAW   CAX  CAL   120.99  3.000
 VZ4  CAX   CAY  CAQ   100.71  3.000
 VZ4  CAX   CAY  CAO   109.71  3.000
 VZ4  CAQ   CAY  CAO   116.97  3.000
 VZ4  CAX   CAY  CAB   113.49  3.000
 VZ4  CAQ   CAY  CAB   104.59  3.000
 VZ4  CAO   CAY  CAB   111.05  3.000
 VZ4  OAP   SAZ  OAF   102.49  3.000
 VZ4  OAP   SAZ  OAE   108.44  3.000
 VZ4  OAF   SAZ  OAE   122.17  3.000
 VZ4  OAP   SAZ  NAC   107.40  3.000
 VZ4  OAF   SAZ  NAC   108.19  3.000
 VZ4  OAE   SAZ  NAC   107.32  3.000
 VZ4  SAZ   OAP  CAT   119.27  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
 VZ4  CONST_01  CAH   CAU  CAS  CAG     0.00   0.0  0
 VZ4  CONST_02  CAH   CAR  CAT  CAG     0.00   0.0  0
 VZ4  CONST_03  CAS   CAU  CAH  CAR     0.00   0.0  0
 VZ4  CONST_04  CAS   CAG  CAT  CAR     0.00   0.0  0
 VZ4  CONST_05  CAU   CAS  CAG  CAT     0.00   0.0  0
 VZ4  CONST_06  CAU   CAH  CAR  CAT     0.00   0.0  0
 VZ4  CONST_07  CAI   CAR  CAT  CAG   180.00   0.0  0
 VZ4  CONST_08  OAP   CAT  CAR  CAH   180.00   0.0  0
 VZ4  CONST_09  CAU   CAH  CAR  CAI   180.00   0.0  0
 VZ4  CONST_10  CAS   CAG  CAT  OAP   180.00   0.0  0
 VZ4  CONST_11  HAG   CAG  CAS  CAK     0.00   0.0  0
 VZ4  CONST_12  HAH   CAH  CAU  CAS   180.00   0.0  0
 VZ4  Var_01    CAM   CAK  CAS  CAG   165.34  30.0  1
 VZ4  Var_02    CAY   CAQ  CAJ  CAL     5.40  30.0  1
 VZ4  Var_03    CAX   CAL  CAJ  CAQ    20.77  30.0  1
 VZ4  Var_04    CAW   CAM  CAK  CAS    47.06  30.0  1
 VZ4  Var_05    CAY   CAO  CAN  CAV   -52.34  30.0  1
 VZ4  Var_06    CAH   CAR  CAI  CAA    70.89  30.0  2
 VZ4  Var_07    HAA   CAA  CAI  CAR  -178.97  30.0  3
 VZ4  Var_08    HNAC  NAC  SAZ  OAE   176.67  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
 VZ4  chir_01  CAV  CAN  CAU  CAW  positiv
 VZ4  chir_02  CAW  CAM  CAV  CAX  positiv
 VZ4  chir_03  CAX  CAL  CAW  CAY  negativ
 VZ4  chir_04  CAY  CAO  CAQ  CAX  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
 VZ4  plan-1  CAJ  0.020
 VZ4  plan-1  CAQ  0.020
 VZ4  plan-1  CAY  0.020
 VZ4  plan-1  OAD  0.020
 VZ4  plan-2  CAG  0.020
 VZ4  plan-2  CAH  0.020
 VZ4  plan-2  CAI  0.020
 VZ4  plan-2  CAK  0.020
 VZ4  plan-2  CAR  0.020
 VZ4  plan-2  CAS  0.020
 VZ4  plan-2  CAT  0.020
 VZ4  plan-2  CAU  0.020
 VZ4  plan-2  CAV  0.020
 VZ4  plan-2  HAH  0.020
 VZ4  plan-2  HAG  0.020
 VZ4  plan-2  OAP  0.020

