# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:35:02 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
#
data_comp_list
loop_
_chem_comp.id
_chem_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
 DZG  DZG  1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine  ligand  52  30  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DZG
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
 DZG  CAA   C  CH3   0  -0.441  -2.4891  -4.4419   1.6378
 DZG  OAS   O  O2    0  -0.462  -2.4789  -3.9111   0.3243
 DZG  CAV   C  CR6   0   0.421  -2.5303  -2.5866   0.1622
 DZG  CAG   C  CR16  0  -0.364  -2.7036  -1.6725   1.2028
 DZG  CAI   C  CR16  0  -0.214  -2.7713  -0.3175   0.9255
 DZG  CAF   C  CR16  0  -0.337  -2.4163  -2.1214  -1.1523
 DZG  CAH   C  CR16  0  -0.214  -2.4687  -0.7712  -1.4240
 DZG  CAW   C  CR6   0  -0.230  -2.6489   0.1353  -0.3816
 DZG  SBC   S  S     0   1.377  -2.6870   1.8652  -0.7140
 DZG  OAB   O  OS    0  -0.651  -2.9396   2.0523  -2.1330
 DZG  OAC   O  OS    0  -0.652  -3.5550   2.5042   0.2613
 DZG  NBA   N  N     0  -0.566  -1.1525   2.4411  -0.4278
 DZG  CAP   C  CH2   0  -0.309  -0.1107   1.9335  -1.3232
 DZG  CAR   C  CH2   0  -0.334   1.1301   2.8022  -1.1848
 DZG  CAO   C  CH2   0  -0.317  -0.7304   2.4669   0.9729
 DZG  CAQ   C  CH2   0  -0.326   0.5162   3.3256   1.1023
 DZG  NBB   N  N     0  -0.558   1.5797   2.9091   0.1979
 DZG  SBD   S  S     0   1.382   2.8096   1.9427   0.7207
 DZG  OAD   O  OS    0  -0.650   3.8749   2.0653  -0.2610
 DZG  OAE   O  OS    0  -0.651   3.0596   2.3042   2.1064
 DZG  CAX   C  CR6   0  -0.224   2.2431   0.2702   0.6804
 DZG  CAL   C  CR16  0  -0.354   2.4786  -0.4964  -0.4524
 DZG  CAZ   C  CR6   0   0.339   1.9656  -1.7807  -0.5260
 DZG  OAU   O  O2    0  -0.474   2.2264  -2.5176  -1.6261
 DZG  CAN   C  CH2   0  -0.232   2.0382  -3.9148  -1.4417
 DZG  CAM   C  CH2   0  -0.226   0.7151  -4.1670  -0.7644
 DZG  OAT   O  O2    0  -0.468   0.6807  -3.5251   0.5044
 DZG  CAY   C  CR6   0   0.351   1.2091  -2.2916   0.5388
 DZG  CAK   C  CR16  0  -0.344   1.0079  -1.5163   1.6751
 DZG  CAJ   C  CR16  0  -0.253   1.5288  -0.2388   1.7582
 DZG  HAA   H  HCH3  0   0.265  -2.4051  -5.5202   1.5333
 DZG  HAAA  H  HCH3  0   0.233  -1.6429  -4.0770   2.2231
 DZG  HAAB  H  HCH3  0   0.235  -3.4183  -4.2084   2.1620
 DZG  HAG   H  HCR6  0   0.291  -2.8036  -1.9948   2.2296
 DZG  HAI   H  HCR6  0   0.289  -2.9299   0.3731   1.7432
 DZG  HAF   H  HCR6  0   0.278  -2.2989  -2.8316  -1.9604
 DZG  HAH   H  HCR6  0   0.284  -2.3851  -0.4336  -2.4479
 DZG  HAP   H  HCH2  0   0.246   0.1282   0.8864  -1.0963
 DZG  HAPA  H  HCH2  0   0.290  -0.4506   1.9901  -2.3554
 DZG  HAR   H  HCH2  0   0.290   1.9240   2.4132  -1.8196
 DZG  HARA  H  HCH2  0   0.279   0.9075   3.8130  -1.5348
 DZG  HAO   H  HCH2  0   0.290  -1.5122   2.9095   1.5860
 DZG  HAOA  H  HCH2  0   0.246  -0.5354   1.4540   1.3468
 DZG  HAQ   H  HCH2  0   0.275   0.2705   4.3600   0.8500
 DZG  HAQA  H  HCH2  0   0.292   0.8638   3.3180   2.1322
 DZG  HAL   H  HCR6  0   0.295   3.0620  -0.1193  -1.2827
 DZG  HAN   H  HCH2  0   0.269   2.0533  -4.3742  -2.4283
 DZG  HANA  H  HCH2  0   0.251   2.8624  -4.3288  -0.8518
 DZG  HAM   H  HCH2  0   0.246  -0.1043  -3.8004  -1.3880
 DZG  HAMA  H  HCH2  0   0.267   0.5662  -5.2307  -0.5888
 DZG  HAK   H  HCR6  0   0.277   0.4432  -1.9302   2.5003
 DZG  HAJ   H  HCR6  0   0.291   1.3712   0.3430   2.6559

loop_
_chem_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
 DZG  OAS  CAA   single    1.417  0.020  1.417
 DZG  CAA  HAA   single    0.970  0.020  1.090
 DZG  CAA  HAAA  single    0.970  0.020  1.090
 DZG  CAA  HAAB  single    0.970  0.020  1.090
 DZG  OAS  CAV   single    1.335  0.020  1.335
 DZG  CAG  CAV   aromatic  1.396  0.020  1.396
 DZG  CAV  CAF   aromatic  1.399  0.020  1.399
 DZG  CAG  CAI   aromatic  1.385  0.020  1.385
 DZG  CAG  HAG   single    0.930  0.020  1.080
 DZG  CAI  CAW   aromatic  1.389  0.020  1.389
 DZG  CAI  HAI   single    0.930  0.020  1.080
 DZG  CAF  CAH   aromatic  1.378  0.020  1.378
 DZG  CAF  HAF   single    0.930  0.020  1.080
 DZG  CAW  CAH   aromatic  1.393  0.020  1.393
 DZG  CAH  HAH   single    0.930  0.020  1.080
 DZG  CAW  SBC   single    1.762  0.020  1.762
 DZG  OAB  SBC   double    1.453  0.020  1.453
 DZG  SBC  NBA   single    1.664  0.020  1.664
 DZG  SBC  OAC   double    1.454  0.020  1.454
 DZG  CAO  NBA   single    1.463  0.020  1.463
 DZG  NBA  CAP   single    1.464  0.020  1.464
 DZG  CAP  CAR   single    1.521  0.020  1.521
 DZG  CAP  HAP   single    0.970  0.020  1.090
 DZG  CAP  HAPA  single    0.970  0.020  1.090
 DZG  NBB  CAR   single    1.458  0.020  1.458
 DZG  CAR  HAR   single    0.970  0.020  1.090
 DZG  CAR  HARA  single    0.970  0.020  1.090
 DZG  CAO  CAQ   single    1.519  0.020  1.519
 DZG  CAO  HAO   single    0.970  0.020  1.090
 DZG  CAO  HAOA  single    0.970  0.020  1.090
 DZG  CAQ  NBB   single    1.457  0.020  1.457
 DZG  CAQ  HAQ   single    0.970  0.020  1.090
 DZG  CAQ  HAQA  single    0.970  0.020  1.090
 DZG  NBB  SBD   single    1.649  0.020  1.649
 DZG  OAE  SBD   double    1.454  0.020  1.454
 DZG  SBD  OAD   double    1.454  0.020  1.454
 DZG  SBD  CAX   single    1.766  0.020  1.766
 DZG  CAJ  CAX   aromatic  1.390  0.020  1.390
 DZG  CAX  CAL   aromatic  1.388  0.020  1.388
 DZG  CAL  CAZ   aromatic  1.385  0.020  1.385
 DZG  CAL  HAL   single    0.930  0.020  1.080
 DZG  CAY  CAZ   aromatic  1.403  0.020  1.403
 DZG  CAZ  OAU   single    1.350  0.020  1.350
 DZG  OAU  CAN   single    1.422  0.020  1.422
 DZG  CAM  CAN   single    1.508  0.020  1.508
 DZG  CAN  HAN   single    0.970  0.020  1.090
 DZG  CAN  HANA  single    0.970  0.020  1.090
 DZG  OAT  CAM   single    1.422  0.020  1.422
 DZG  CAM  HAM   single    0.970  0.020  1.090
 DZG  CAM  HAMA  single    0.970  0.020  1.090
 DZG  CAY  OAT   single    1.342  0.020  1.342
 DZG  CAK  CAY   aromatic  1.390  0.020  1.390
 DZG  CAJ  CAK   aromatic  1.382  0.020  1.382
 DZG  CAK  HAK   single    0.930  0.020  1.080
 DZG  CAJ  HAJ   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DZG  HAAB  CAA  HAAA  109.31  3.000
 DZG  HAAB  CAA  HAA   108.91  3.000
 DZG  HAAA  CAA  HAA   108.87  3.000
 DZG  HAAB  CAA  OAS   111.78  3.000
 DZG  HAAA  CAA  OAS   111.49  3.000
 DZG  HAA   CAA  OAS   106.39  3.000
 DZG  CAV   OAS  CAA   118.94  3.000
 DZG  CAF   CAV  CAG   119.52  3.000
 DZG  CAF   CAV  OAS   116.15  3.000
 DZG  CAG   CAV  OAS   124.32  3.000
 DZG  HAG   CAG  CAI   118.52  3.000
 DZG  HAG   CAG  CAV   121.63  3.000
 DZG  CAI   CAG  CAV   119.84  3.000
 DZG  HAI   CAI  CAW   121.07  3.000
 DZG  HAI   CAI  CAG   118.71  3.000
 DZG  CAW   CAI  CAG   120.22  3.000
 DZG  HAF   CAF  CAH   119.98  3.000
 DZG  HAF   CAF  CAV   119.49  3.000
 DZG  CAH   CAF  CAV   120.53  3.000
 DZG  HAH   CAH  CAW   121.02  3.000
 DZG  HAH   CAH  CAF   119.31  3.000
 DZG  CAW   CAH  CAF   119.66  3.000
 DZG  SBC   CAW  CAH   120.03  3.000
 DZG  SBC   CAW  CAI   119.73  3.000
 DZG  CAH   CAW  CAI   120.23  3.000
 DZG  NBA   SBC  OAC   106.45  3.000
 DZG  OAC   SBC  OAB   119.65  3.000
 DZG  NBA   SBC  OAB   106.48  3.000
 DZG  OAC   SBC  CAW   108.54  3.000
 DZG  NBA   SBC  CAW   106.71  3.000
 DZG  OAB   SBC  CAW   108.32  3.000
 DZG  CAO   NBA  CAP   112.71  3.000
 DZG  CAP   NBA  SBC   115.53  3.000
 DZG  CAO   NBA  SBC   115.90  3.000
 DZG  HAPA  CAP  HAP   108.28  3.000
 DZG  HAPA  CAP  CAR   108.15  3.000
 DZG  HAP   CAP  CAR   110.39  3.000
 DZG  HAPA  CAP  NBA   109.86  3.000
 DZG  HAP   CAP  NBA   111.05  3.000
 DZG  CAR   CAP  NBA   109.07  3.000
 DZG  HARA  CAR  HAR   107.00  3.000
 DZG  HARA  CAR  NBB   107.39  3.000
 DZG  HAR   CAR  NBB   110.76  3.000
 DZG  HARA  CAR  CAP   109.45  3.000
 DZG  HAR   CAR  CAP   109.74  3.000
 DZG  NBB   CAR  CAP   112.32  3.000
 DZG  HAOA  CAO  HAO   108.14  3.000
 DZG  HAOA  CAO  CAQ   110.30  3.000
 DZG  HAO   CAO  CAQ   108.16  3.000
 DZG  HAOA  CAO  NBA   111.18  3.000
 DZG  HAO   CAO  NBA   109.84  3.000
 DZG  CAQ   CAO  NBA   109.16  3.000
 DZG  HAQA  CAQ  HAQ   107.29  3.000
 DZG  HAQA  CAQ  NBB   110.65  3.000
 DZG  HAQ   CAQ  NBB   106.94  3.000
 DZG  HAQA  CAQ  CAO   109.83  3.000
 DZG  HAQ   CAQ  CAO   109.33  3.000
 DZG  NBB   CAQ  CAO   112.61  3.000
 DZG  SBD   NBB  CAQ   121.01  3.000
 DZG  SBD   NBB  CAR   119.19  3.000
 DZG  CAQ   NBB  CAR   112.62  3.000
 DZG  CAX   SBD  OAE   108.20  3.000
 DZG  CAX   SBD  OAD   107.42  3.000
 DZG  OAE   SBD  OAD   119.78  3.000
 DZG  CAX   SBD  NBB   107.97  3.000
 DZG  OAD   SBD  NBB   106.44  3.000
 DZG  OAE   SBD  NBB   106.54  3.000
 DZG  CAJ   CAX  CAL   121.19  3.000
 DZG  CAL   CAX  SBD   119.16  3.000
 DZG  CAJ   CAX  SBD   119.60  3.000
 DZG  HAL   CAL  CAZ   118.80  3.000
 DZG  HAL   CAL  CAX   121.67  3.000
 DZG  CAZ   CAL  CAX   119.52  3.000
 DZG  CAY   CAZ  OAU   121.62  3.000
 DZG  OAU   CAZ  CAL   118.57  3.000
 DZG  CAY   CAZ  CAL   119.81  3.000
 DZG  CAN   OAU  CAZ   113.91  3.000
 DZG  HANA  CAN  HAN   108.57  3.000
 DZG  HANA  CAN  CAM   110.82  3.000
 DZG  HAN   CAN  CAM   110.41  3.000
 DZG  HANA  CAN  OAU   109.99  3.000
 DZG  HAN   CAN  OAU   107.18  3.000
 DZG  CAM   CAN  OAU   109.80  3.000
 DZG  HAMA  CAM  HAM   108.50  3.000
 DZG  HAMA  CAM  OAT   107.09  3.000
 DZG  HAM   CAM  OAT   109.84  3.000
 DZG  HAMA  CAM  CAN   110.85  3.000
 DZG  HAM   CAM  CAN   110.21  3.000
 DZG  OAT   CAM  CAN   110.27  3.000
 DZG  CAY   OAT  CAM   115.34  3.000
 DZG  CAK   CAY  OAT   118.45  3.000
 DZG  CAK   CAY  CAZ   119.70  3.000
 DZG  OAT   CAY  CAZ   121.84  3.000
 DZG  HAK   CAK  CAJ   120.29  3.000
 DZG  HAK   CAK  CAY   119.04  3.000
 DZG  CAJ   CAK  CAY   120.67  3.000
 DZG  HAJ   CAJ  CAK   119.49  3.000
 DZG  HAJ   CAJ  CAX   121.45  3.000
 DZG  CAK   CAJ  CAX   119.06  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
 DZG  CONST_01  CAW  CAI  CAG  CAV     0.00   0.0  0
 DZG  CONST_02  CAW  CAH  CAF  CAV     0.00   0.0  0
 DZG  CONST_03  CAH  CAF  CAV  CAG     0.00   0.0  0
 DZG  CONST_04  CAH  CAW  CAI  CAG     0.00   0.0  0
 DZG  CONST_05  CAF  CAV  CAG  CAI     0.00   0.0  0
 DZG  CONST_06  CAF  CAH  CAW  CAI     0.00   0.0  0
 DZG  CONST_07  CAY  CAK  CAJ  CAX     0.00   0.0  0
 DZG  CONST_08  CAY  CAZ  CAL  CAX     0.00   0.0  0
 DZG  CONST_09  CAK  CAJ  CAX  CAL     0.00   0.0  0
 DZG  CONST_10  CAK  CAY  CAZ  CAL     0.00   0.0  0
 DZG  CONST_11  CAJ  CAX  CAL  CAZ     0.00   0.0  0
 DZG  CONST_12  CAJ  CAK  CAY  CAZ     0.00   0.0  0
 DZG  CONST_13  CAI  CAG  CAV  OAS   180.00   0.0  0
 DZG  CONST_14  CAH  CAF  CAV  OAS   180.00   0.0  0
 DZG  CONST_15  SBC  CAW  CAI  CAG   180.00   0.0  0
 DZG  CONST_16  SBC  CAW  CAH  CAF   180.00   0.0  0
 DZG  CONST_17  CAK  CAJ  CAX  SBD   180.00   0.0  0
 DZG  CONST_18  CAZ  CAL  CAX  SBD   180.00   0.0  0
 DZG  CONST_19  HAI  CAI  CAG  CAV   180.00   0.0  0
 DZG  CONST_20  HAH  CAH  CAF  CAV   180.00   0.0  0
 DZG  CONST_21  HAF  CAF  CAV  CAG   180.00   0.0  0
 DZG  CONST_22  HAG  CAG  CAV  CAF   180.00   0.0  0
 DZG  CONST_23  HAK  CAK  CAJ  CAX   180.00   0.0  0
 DZG  CONST_24  HAJ  CAJ  CAX  CAL   180.00   0.0  0
 DZG  CONST_25  HAL  CAL  CAZ  OAU     0.00   0.0  0
 DZG  Var_01    NBB  CAQ  CAO  NBA   -53.81  30.0  1
 DZG  Var_02    NBB  CAR  CAP  NBA    54.32  30.0  1
 DZG  Var_03    CAQ  CAO  NBA  CAP    57.94  30.0  1
 DZG  Var_04    CAQ  NBB  CAR  CAP   -52.33  30.0  1
 DZG  Var_05    CAO  NBA  CAP  CAR   -58.25  30.0  1
 DZG  Var_06    CAO  CAQ  NBB  CAR    52.13  30.0  1
 DZG  Var_07    CAM  CAN  OAU  CAZ    47.45  30.0  1
 DZG  Var_08    OAT  CAM  CAN  OAU   -59.96  30.0  1
 DZG  Var_09    CAY  CAZ  OAU  CAN   -18.04  30.0  1
 DZG  Var_10    CAK  CAY  OAT  CAM   169.14  30.0  1
 DZG  Var_11    NBA  SBC  CAW  CAI    82.38  30.0  2
 DZG  Var_12    CAX  SBD  NBB  CAR   -65.80  30.0  3
 DZG  Var_13    CAJ  CAX  SBD  NBB   -84.78  30.0  2
 DZG  Var_14    CAG  CAV  OAS  CAA    -5.44  30.0  2
 DZG  Var_15    HAA  CAA  OAS  CAV  -178.01  30.0  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
 DZG  plan-1  OAS  0.020
 DZG  plan-1  CAV  0.020
 DZG  plan-1  CAG  0.020
 DZG  plan-1  CAI  0.020
 DZG  plan-1  CAF  0.020
 DZG  plan-1  CAH  0.020
 DZG  plan-1  CAW  0.020
 DZG  plan-1  SBC  0.020
 DZG  plan-1  HAG  0.020
 DZG  plan-1  HAI  0.020
 DZG  plan-1  HAF  0.020
 DZG  plan-1  HAH  0.020
 DZG  plan-2  SBD  0.020
 DZG  plan-2  CAX  0.020
 DZG  plan-2  CAL  0.020
 DZG  plan-2  CAZ  0.020
 DZG  plan-2  OAU  0.020
 DZG  plan-2  OAT  0.020
 DZG  plan-2  CAY  0.020
 DZG  plan-2  CAK  0.020
 DZG  plan-2  CAJ  0.020
 DZG  plan-2  HAL  0.020
 DZG  plan-2  HAK  0.020
 DZG  plan-2  HAJ  0.020

