# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 19:57:13 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-phenyl-N-(4-sulfamoylphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_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
 OYS  OYS  2-phenyl-N-(4-sulfamoylphenyl)acetamide  ligand  34  20  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OYS
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
 OYS  NAA   N  NC2   0  -0.887  -5.3914  -0.0151   1.5453
 OYS  OAB   O  O     0  -0.441   1.9412  -0.7916  -0.2556
 OYS  OAC   O  OS    0  -0.654  -5.1266  -1.5472  -0.5327
 OYS  OAD   O  OS    0  -0.670  -5.6548   0.8877  -0.7477
 OYS  CAE   C  CR16  0  -0.269   6.7493  -1.1786   0.0552
 OYS  CAF   C  CR16  0  -0.243   6.1972  -0.7919  -1.1592
 OYS  CAG   C  CR16  0  -0.242   6.1503  -0.7734   1.2408
 OYS  CAH   C  CR16  0  -0.302   5.0528  -0.0065  -1.1850
 OYS  CAI   C  CR16  0  -0.299   5.0059   0.0123   1.2100
 OYS  CAJ   C  CR16  0  -0.306  -0.9528  -0.5566  -0.1329
 OYS  CAK   C  CR16  0  -0.341  -1.4781   1.7667   0.2492
 OYS  CAL   C  CR16  0  -0.223  -2.3093  -0.8417  -0.1572
 OYS  CAM   C  CR16  0  -0.204  -2.8244   1.4799   0.2266
 OYS  CAN   C  CH2   0  -0.707   3.2052   1.2445  -0.0319
 OYS  CAP   C  C     0   0.563   1.9384   0.4071  -0.0727
 OYS  CAQ   C  CR6   0   0.155   4.4463   0.4053  -0.0022
 OYS  CAR   C  CR6   0   0.401  -0.5227   0.7568   0.0677
 OYS  CAS   C  CR6   0  -0.231  -3.2399   0.1682   0.0216
 OYS  SAT   S  S     0   1.360  -4.9649  -0.1841  -0.0430
 OYS  HNAA  H  HNC2  0   0.414  -5.0622  -0.7813   2.1238
 OYS  HNAB  H  HNC2  0   0.418  -6.3961   0.0956   1.6493
 OYS  HAF   H  HCR6  0   0.256   6.6600  -1.0981  -2.0886
 OYS  HAG   H  HCR6  0   0.256   6.5767  -1.0642   2.1922
 OYS  HAH   H  HCR6  0   0.251   4.6308   0.2936  -2.1369
 OYS  HAI   H  HCR6  0   0.251   4.5467   0.3262   2.1400
 OYS  HAJ   H  HCR6  0   0.294  -0.2486  -1.3587  -0.2721
 OYS  HAK   H  HCR6  0   0.286  -1.1568   2.7888   0.4065
 OYS  HAL   H  HCR6  0   0.284  -2.6245  -1.8631  -0.3196
 OYS  HAM   H  HCR6  0   0.288  -3.5405   2.2784   0.3664
 OYS  HAN   H  HCH2  0   0.309   3.2016   1.8932  -0.9136
 OYS  HANA  H  HCH2  0   0.299   3.1668   1.9118   0.8333
 OYS  NAO   N  NH1   0  -0.748   0.8079   1.1511   0.0996
 OYS  HAE   H  HCR6  0   0.255   7.6430  -1.7887   0.0776
 OYS  HNAO  H  HNH1  0   0.426   0.9525   2.1385   0.2530

loop_
_chem_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
 OYS  NAA  SAT   single    1.653  0.020  1.653
 OYS  NAA  HNAA  single    0.890  0.020  1.040
 OYS  NAA  HNAB  single    0.890  0.020  1.040
 OYS  CAP  OAB   double    1.213  0.020  1.213
 OYS  OAC  SAT   double    1.457  0.020  1.457
 OYS  SAT  OAD   double    1.457  0.020  1.457
 OYS  CAF  CAE   aromatic  1.389  0.020  1.389
 OYS  CAE  CAG   aromatic  1.389  0.020  1.389
 OYS  CAE  HAE   single    0.930  0.020  1.080
 OYS  CAH  CAF   aromatic  1.388  0.020  1.388
 OYS  CAF  HAF   single    0.930  0.020  1.080
 OYS  CAI  CAG   aromatic  1.388  0.020  1.388
 OYS  CAG  HAG   single    0.930  0.020  1.080
 OYS  CAH  CAQ   aromatic  1.392  0.020  1.392
 OYS  CAH  HAH   single    0.930  0.020  1.080
 OYS  CAQ  CAI   aromatic  1.392  0.020  1.392
 OYS  CAI  HAI   single    0.930  0.020  1.080
 OYS  CAR  CAJ   aromatic  1.397  0.020  1.397
 OYS  CAJ  CAL   aromatic  1.386  0.020  1.386
 OYS  CAJ  HAJ   single    0.930  0.020  1.080
 OYS  CAR  CAK   aromatic  1.402  0.020  1.402
 OYS  CAK  CAM   aromatic  1.377  0.020  1.377
 OYS  CAK  HAK   single    0.930  0.020  1.080
 OYS  CAL  CAS   aromatic  1.385  0.020  1.385
 OYS  CAL  HAL   single    0.930  0.020  1.080
 OYS  CAM  CAS   aromatic  1.391  0.020  1.391
 OYS  CAM  HAM   single    0.930  0.020  1.080
 OYS  CAN  CAP   single    1.519  0.020  1.519
 OYS  CAN  CAQ   single    1.499  0.020  1.499
 OYS  CAN  HAN   single    0.970  0.020  1.090
 OYS  CAN  HANA  single    0.970  0.020  1.090
 OYS  CAP  NAO   single    1.364  0.020  1.364
 OYS  NAO  CAR   single    1.388  0.020  1.388
 OYS  NAO  HNAO  single    0.860  0.020  1.020
 OYS  CAS  SAT   single    1.762  0.020  1.762

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OYS  HNAB  NAA  HNAA  110.15  3.000
 OYS  HNAB  NAA  SAT   111.38  3.000
 OYS  HNAA  NAA  SAT   112.75  3.000
 OYS  HAE   CAE  CAG   120.20  3.000
 OYS  HAE   CAE  CAF   120.21  3.000
 OYS  CAG   CAE  CAF   119.59  3.000
 OYS  HAF   CAF  CAH   119.77  3.000
 OYS  HAF   CAF  CAE   120.13  3.000
 OYS  CAH   CAF  CAE   120.09  3.000
 OYS  HAG   CAG  CAI   119.76  3.000
 OYS  HAG   CAG  CAE   120.13  3.000
 OYS  CAI   CAG  CAE   120.11  3.000
 OYS  HAH   CAH  CAQ   119.67  3.000
 OYS  HAH   CAH  CAF   119.61  3.000
 OYS  CAQ   CAH  CAF   120.72  3.000
 OYS  HAI   CAI  CAQ   119.69  3.000
 OYS  HAI   CAI  CAG   119.61  3.000
 OYS  CAQ   CAI  CAG   120.70  3.000
 OYS  HAJ   CAJ  CAR   121.18  3.000
 OYS  HAJ   CAJ  CAL   118.99  3.000
 OYS  CAR   CAJ  CAL   119.82  3.000
 OYS  HAK   CAK  CAR   119.77  3.000
 OYS  HAK   CAK  CAM   119.29  3.000
 OYS  CAR   CAK  CAM   120.94  3.000
 OYS  HAL   CAL  CAS   120.82  3.000
 OYS  HAL   CAL  CAJ   118.82  3.000
 OYS  CAS   CAL  CAJ   120.35  3.000
 OYS  HAM   CAM  CAS   121.16  3.000
 OYS  HAM   CAM  CAK   119.44  3.000
 OYS  CAS   CAM  CAK   119.40  3.000
 OYS  HANA  CAN  HAN   106.00  3.000
 OYS  HANA  CAN  CAQ   110.81  3.000
 OYS  HAN   CAN  CAQ   110.52  3.000
 OYS  HANA  CAN  CAP   109.17  3.000
 OYS  HAN   CAN  CAP   107.60  3.000
 OYS  CAQ   CAN  CAP   112.49  3.000
 OYS  NAO   CAP  CAN   112.76  3.000
 OYS  NAO   CAP  OAB   124.06  3.000
 OYS  CAN   CAP  OAB   123.17  3.000
 OYS  CAN   CAQ  CAI   120.56  3.000
 OYS  CAN   CAQ  CAH   120.65  3.000
 OYS  CAI   CAQ  CAH   118.79  3.000
 OYS  NAO   CAR  CAK   116.46  3.000
 OYS  NAO   CAR  CAJ   124.45  3.000
 OYS  CAK   CAR  CAJ   119.09  3.000
 OYS  SAT   CAS  CAM   119.11  3.000
 OYS  SAT   CAS  CAL   120.49  3.000
 OYS  CAM   CAS  CAL   120.39  3.000
 OYS  CAS   SAT  OAD   109.53  3.000
 OYS  CAS   SAT  OAC   107.94  3.000
 OYS  OAD   SAT  OAC   118.24  3.000
 OYS  CAS   SAT  NAA   101.36  3.000
 OYS  OAD   SAT  NAA   105.51  3.000
 OYS  OAC   SAT  NAA   112.94  3.000
 OYS  HNAO  NAO  CAR   114.74  3.000
 OYS  HNAO  NAO  CAP   115.72  3.000
 OYS  CAR   NAO  CAP   129.52  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
 OYS  CONST_01  CAQ   CAH  CAF  CAE    0.00   0.0  0
 OYS  CONST_02  CAQ   CAI  CAG  CAE    0.00   0.0  0
 OYS  CONST_03  CAI   CAG  CAE  CAF    0.00   0.0  0
 OYS  CONST_04  CAI   CAQ  CAH  CAF    0.00   0.0  0
 OYS  CONST_05  CAH   CAF  CAE  CAG    0.00   0.0  0
 OYS  CONST_06  CAH   CAQ  CAI  CAG    0.00   0.0  0
 OYS  CONST_07  CAM   CAK  CAR  CAJ    0.00   0.0  0
 OYS  CONST_08  CAM   CAS  CAL  CAJ    0.00   0.0  0
 OYS  CONST_09  CAL   CAJ  CAR  CAK    0.00   0.0  0
 OYS  CONST_10  CAL   CAS  CAM  CAK    0.00   0.0  0
 OYS  CONST_11  CAS   CAL  CAJ  CAR    0.00   0.0  0
 OYS  CONST_12  CAS   CAM  CAK  CAR    0.00   0.0  0
 OYS  CONST_13  CAN   CAQ  CAH  CAF  180.00   0.0  0
 OYS  CONST_14  CAN   CAQ  CAI  CAG  180.00   0.0  0
 OYS  CONST_15  SAT   CAS  CAL  CAJ  180.00   0.0  0
 OYS  CONST_16  SAT   CAS  CAM  CAK  180.00   0.0  0
 OYS  CONST_17  NAO   CAR  CAJ  CAL  180.00   0.0  0
 OYS  CONST_18  NAO   CAR  CAK  CAM  180.00   0.0  0
 OYS  CONST_19  HAH   CAH  CAF  CAE  180.00   0.0  0
 OYS  CONST_20  HAI   CAI  CAG  CAE  180.00   0.0  0
 OYS  CONST_21  HAG   CAG  CAE  CAF  180.00   0.0  0
 OYS  CONST_22  HAF   CAF  CAE  CAG  180.00   0.0  0
 OYS  CONST_23  HAE   CAE  CAF  CAH  180.00   0.0  0
 OYS  CONST_24  HAK   CAK  CAR  CAJ  180.00   0.0  0
 OYS  CONST_25  HAJ   CAJ  CAR  CAK  180.00   0.0  0
 OYS  CONST_26  HAM   CAM  CAS  CAL  180.00   0.0  0
 OYS  CONST_27  HAL   CAL  CAS  CAM  180.00   0.0  0
 OYS  CONST_28  CAP   NAO  CAR  CAJ    0.00   0.0  0
 OYS  CONST_29  CAP   NAO  CAR  CAK  180.00   0.0  0
 OYS  CONST_30  HNAO  NAO  CAR  CAJ  180.00   0.0  0
 OYS  CONST_31  CAR   NAO  CAP  OAB    0.00   0.0  0
 OYS  CONST_32  CAR   NAO  CAP  CAN  180.00   0.0  0
 OYS  Var_01    CAL   CAS  SAT  NAA  108.78  30.0  2
 OYS  Var_02    CAP   CAN  CAQ  CAH   88.74  30.0  2
 OYS  Var_03    CAQ   CAN  CAP  OAB   -9.96  30.0  2
 OYS  Var_04    HNAA  NAA  SAT  CAS  -73.05  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
 OYS  plan-1  CAE   0.020
 OYS  plan-1  CAF   0.020
 OYS  plan-1  CAG   0.020
 OYS  plan-1  CAH   0.020
 OYS  plan-1  CAI   0.020
 OYS  plan-1  CAN   0.020
 OYS  plan-1  CAQ   0.020
 OYS  plan-1  HAF   0.020
 OYS  plan-1  HAG   0.020
 OYS  plan-1  HAH   0.020
 OYS  plan-1  HAI   0.020
 OYS  plan-1  HAE   0.020
 OYS  plan-2  CAJ   0.020
 OYS  plan-2  CAK   0.020
 OYS  plan-2  CAL   0.020
 OYS  plan-2  CAM   0.020
 OYS  plan-2  CAR   0.020
 OYS  plan-2  CAS   0.020
 OYS  plan-2  SAT   0.020
 OYS  plan-2  HAJ   0.020
 OYS  plan-2  HAK   0.020
 OYS  plan-2  HAL   0.020
 OYS  plan-2  HAM   0.020
 OYS  plan-2  NAO   0.020
 OYS  plan-3  OAB   0.020
 OYS  plan-3  CAN   0.020
 OYS  plan-3  CAP   0.020
 OYS  plan-3  CAR   0.020
 OYS  plan-3  NAO   0.020
 OYS  plan-3  HNAO  0.020

