# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:31:48 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N-[(4-aminophenyl)sulfonyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)NC(=O)c2ccccc2
#
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
 BS4  BS4  N-[(4-aminophenyl)sulfonyl]benzamide  ligand  31  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BS4
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
 BS4  NAA   N  NH2   0  -0.851  -4.5928   2.6795  -0.2581
 BS4  OAB   O  O     0  -0.427   0.7508   0.2088   1.5358
 BS4  OAC   O  OS    0  -0.651  -1.0400  -2.7200  -1.0450
 BS4  OAD   O  OS    0  -0.632  -0.8023  -2.3663   1.4312
 BS4  CAE   C  CR16  0  -0.244   5.0926   1.2618  -0.7180
 BS4  CAF   C  CR16  0  -0.241   4.2924   1.9945   0.1498
 BS4  CAG   C  CR16  0  -0.240   4.6584   0.0294  -1.1869
 BS4  CAH   C  CR16  0  -0.259   3.0627   1.4966   0.5475
 BS4  CAI   C  CR16  0  -0.284   3.4232  -0.4671  -0.7988
 BS4  CAJ   C  CR16  0  -0.324  -3.2224   1.0286  -1.3353
 BS4  CAK   C  CR16  0  -0.328  -3.2857   1.1701   1.0766
 BS4  CAL   C  CR16  0  -0.215  -2.3537  -0.0346  -1.2488
 BS4  CAM   C  CR16  0  -0.203  -2.4105   0.1102   1.1622
 BS4  NAN   N  NC1   0  -0.831   0.6895  -1.1690  -0.2492
 BS4  CAO   C  C     0   0.580   1.2868  -0.2157   0.5347
 BS4  CAP   C  CR6   0   0.359  -3.7095   1.6570  -0.1732
 BS4  CAQ   C  CR6   0  -0.033   2.6145   0.2666   0.0675
 BS4  CAR   C  CR6   0  -0.246  -1.9425  -0.4980   0.0007
 BS4  SAS   S  S     0   1.387  -0.8260  -1.8324   0.0851
 BS4  HNAA  H  HNH2  0   0.397  -4.7012   3.1554  -1.1377
 BS4  HNAB  H  HNH2  0   0.397  -4.7525   3.2512   0.5540
 BS4  HAE   H  HCR6  0   0.269   6.0549   1.6487  -1.0264
 BS4  HAF   H  HCR6  0   0.268   4.6264   2.9550   0.5186
 BS4  HAG   H  HCR6  0   0.270   5.2822  -0.5497  -1.8541
 BS4  HAH   H  HCR6  0   0.268   2.4439   2.0691   1.2248
 BS4  HAI   H  HCR6  0   0.265   3.1204  -1.4403  -1.1645
 BS4  HAJ   H  HCR6  0   0.273  -3.5362   1.3845  -2.3084
 BS4  HAK   H  HCR6  0   0.272  -3.6480   1.6368   1.9838
 BS4  HAL   H  HCR6  0   0.283  -1.9982  -0.4985  -2.1597
 BS4  HAM   H  HCR6  0   0.278  -2.0985  -0.2403   2.1356
 BS4  HNAN  H  HNC1  0   0.444   1.0600  -1.4005  -1.1621

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
 BS4  NAA  CAP   single    1.354  0.020  1.354
 BS4  OAB  CAO   double    1.212  0.020  1.212
 BS4  OAC  SAS   double    1.453  0.020  1.453
 BS4  OAD  SAS   double    1.448  0.020  1.448
 BS4  CAE  CAF   aromatic  1.389  0.020  1.389
 BS4  CAE  CAG   aromatic  1.388  0.020  1.388
 BS4  CAF  CAH   aromatic  1.385  0.020  1.385
 BS4  CAG  CAI   aromatic  1.387  0.020  1.387
 BS4  CAH  CAQ   aromatic  1.394  0.020  1.394
 BS4  CAI  CAQ   aromatic  1.394  0.020  1.394
 BS4  CAJ  CAL   aromatic  1.376  0.020  1.376
 BS4  CAJ  CAP   aromatic  1.408  0.020  1.408
 BS4  CAK  CAM   aromatic  1.377  0.020  1.377
 BS4  CAK  CAP   aromatic  1.407  0.020  1.407
 BS4  CAL  CAR   aromatic  1.395  0.020  1.395
 BS4  CAM  CAR   aromatic  1.392  0.020  1.392
 BS4  NAN  CAO   single    1.371  0.020  1.371
 BS4  NAN  SAS   single    1.688  0.020  1.688
 BS4  CAO  CAQ   single    1.488  0.020  1.488
 BS4  CAR  SAS   single    1.742  0.020  1.742
 BS4  NAA  HNAA  single    0.890  0.020  1.040
 BS4  NAA  HNAB  single    0.890  0.020  1.040
 BS4  CAE  HAE   single    0.930  0.020  1.080
 BS4  CAF  HAF   single    0.930  0.020  1.080
 BS4  CAG  HAG   single    0.930  0.020  1.080
 BS4  CAH  HAH   single    0.930  0.020  1.080
 BS4  CAI  HAI   single    0.930  0.020  1.080
 BS4  CAJ  HAJ   single    0.930  0.020  1.080
 BS4  CAK  HAK   single    0.930  0.020  1.080
 BS4  CAL  HAL   single    0.930  0.020  1.080
 BS4  CAM  HAM   single    0.930  0.020  1.080
 BS4  NAN  HNAN  single    0.860  0.020  1.020

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
 BS4  HNAB  NAA  HNAA  114.83  3.000
 BS4  HNAB  NAA  CAP   118.83  3.000
 BS4  HNAA  NAA  CAP   118.84  3.000
 BS4  HAE   CAE  CAG   119.96  3.000
 BS4  HAE   CAE  CAF   120.11  3.000
 BS4  CAG   CAE  CAF   119.93  3.000
 BS4  HAF   CAF  CAH   119.70  3.000
 BS4  HAF   CAF  CAE   120.22  3.000
 BS4  CAH   CAF  CAE   120.07  3.000
 BS4  HAG   CAG  CAI   119.65  3.000
 BS4  HAG   CAG  CAE   120.22  3.000
 BS4  CAI   CAG  CAE   120.13  3.000
 BS4  HAH   CAH  CAQ   119.91  3.000
 BS4  HAH   CAH  CAF   119.84  3.000
 BS4  CAQ   CAH  CAF   120.25  3.000
 BS4  HAI   CAI  CAQ   121.39  3.000
 BS4  HAI   CAI  CAG   118.45  3.000
 BS4  CAQ   CAI  CAG   120.15  3.000
 BS4  HAJ   CAJ  CAP   119.66  3.000
 BS4  HAJ   CAJ  CAL   119.58  3.000
 BS4  CAP   CAJ  CAL   120.76  3.000
 BS4  HAK   CAK  CAP   119.63  3.000
 BS4  HAK   CAK  CAM   119.49  3.000
 BS4  CAP   CAK  CAM   120.87  3.000
 BS4  HAL   CAL  CAR   120.99  3.000
 BS4  HAL   CAL  CAJ   119.06  3.000
 BS4  CAR   CAL  CAJ   119.95  3.000
 BS4  HAM   CAM  CAR   120.85  3.000
 BS4  HAM   CAM  CAK   119.28  3.000
 BS4  CAR   CAM  CAK   119.86  3.000
 BS4  HNAN  NAN  SAS   114.68  3.000
 BS4  HNAN  NAN  CAO   121.02  3.000
 BS4  SAS   NAN  CAO   123.45  3.000
 BS4  CAQ   CAO  NAN   115.75  3.000
 BS4  CAQ   CAO  OAB   122.71  3.000
 BS4  NAN   CAO  OAB   121.54  3.000
 BS4  CAK   CAP  CAJ   118.33  3.000
 BS4  CAK   CAP  NAA   120.91  3.000
 BS4  CAJ   CAP  NAA   120.73  3.000
 BS4  CAO   CAQ  CAI   122.84  3.000
 BS4  CAO   CAQ  CAH   117.69  3.000
 BS4  CAI   CAQ  CAH   119.46  3.000
 BS4  SAS   CAR  CAM   120.64  3.000
 BS4  SAS   CAR  CAL   119.14  3.000
 BS4  CAM   CAR  CAL   120.22  3.000
 BS4  CAR   SAS  NAN   105.35  3.000
 BS4  CAR   SAS  OAD   109.75  3.000
 BS4  NAN   SAS  OAD   108.32  3.000
 BS4  CAR   SAS  OAC   109.62  3.000
 BS4  NAN   SAS  OAC   102.61  3.000
 BS4  OAD   SAS  OAC   120.01  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
 BS4  CONST_01  CAQ   CAH  CAF  CAE    0.00   0.0  0
 BS4  CONST_02  CAQ   CAI  CAG  CAE    0.00   0.0  0
 BS4  CONST_03  CAI   CAG  CAE  CAF    0.00   0.0  0
 BS4  CONST_04  CAI   CAQ  CAH  CAF    0.00   0.0  0
 BS4  CONST_05  CAH   CAF  CAE  CAG    0.00   0.0  0
 BS4  CONST_06  CAH   CAQ  CAI  CAG    0.00   0.0  0
 BS4  CONST_07  CAM   CAR  CAL  CAJ    0.00   0.0  0
 BS4  CONST_08  CAM   CAK  CAP  CAJ    0.00   0.0  0
 BS4  CONST_09  CAL   CAR  CAM  CAK    0.00   0.0  0
 BS4  CONST_10  CAL   CAJ  CAP  CAK    0.00   0.0  0
 BS4  CONST_11  CAR   CAL  CAJ  CAP    0.00   0.0  0
 BS4  CONST_12  CAR   CAM  CAK  CAP    0.00   0.0  0
 BS4  CONST_13  CAL   CAJ  CAP  NAA  180.00   0.0  0
 BS4  CONST_14  CAM   CAK  CAP  NAA  180.00   0.0  0
 BS4  CONST_15  CAO   CAQ  CAH  CAF  180.00   0.0  0
 BS4  CONST_16  CAO   CAQ  CAI  CAG  180.00   0.0  0
 BS4  CONST_17  SAS   CAR  CAL  CAJ  180.00   0.0  0
 BS4  CONST_18  SAS   CAR  CAM  CAK  180.00   0.0  0
 BS4  CONST_19  HAH   CAH  CAF  CAE  180.00   0.0  0
 BS4  CONST_20  HAI   CAI  CAG  CAE  180.00   0.0  0
 BS4  CONST_21  HAG   CAG  CAE  CAF  180.00   0.0  0
 BS4  CONST_22  HAF   CAF  CAE  CAG  180.00   0.0  0
 BS4  CONST_23  HAE   CAE  CAF  CAH  180.00   0.0  0
 BS4  CONST_24  HAK   CAK  CAP  CAJ  180.00   0.0  0
 BS4  CONST_25  HAJ   CAJ  CAP  CAK  180.00   0.0  0
 BS4  CONST_26  HAM   CAM  CAR  CAL  180.00   0.0  0
 BS4  CONST_27  HAL   CAL  CAR  CAM  180.00   0.0  0
 BS4  CONST_29  HNAB  NAA  CAP  CAJ  180.00   0.0  0
 BS4  CONST_30  SAS   NAN  CAO  CAQ  180.00   0.0  0
 BS4  CONST_31  HNAN  NAN  CAO  CAQ    0.00   0.0  0
 BS4  CONST_32  SAS   NAN  CAO  OAB    0.00   0.0  0
 BS4  Var_01    CAH   CAQ  CAO  OAB  -19.54  30.0  2
 BS4  Var_02    CAL   CAR  SAS  OAC  -31.57  30.0  2
 BS4  Var_03    CAR   SAS  NAN  CAO   62.50  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
 BS4  plan-1  CAE   0.020
 BS4  plan-1  CAF   0.020
 BS4  plan-1  CAG   0.020
 BS4  plan-1  CAH   0.020
 BS4  plan-1  CAI   0.020
 BS4  plan-1  CAO   0.020
 BS4  plan-1  CAQ   0.020
 BS4  plan-1  HAE   0.020
 BS4  plan-1  HAF   0.020
 BS4  plan-1  HAG   0.020
 BS4  plan-1  HAH   0.020
 BS4  plan-1  HAI   0.020
 BS4  plan-2  NAA   0.020
 BS4  plan-2  CAJ   0.020
 BS4  plan-2  CAK   0.020
 BS4  plan-2  CAL   0.020
 BS4  plan-2  CAM   0.020
 BS4  plan-2  CAP   0.020
 BS4  plan-2  CAR   0.020
 BS4  plan-2  SAS   0.020
 BS4  plan-2  HAJ   0.020
 BS4  plan-2  HAK   0.020
 BS4  plan-2  HAL   0.020
 BS4  plan-2  HAM   0.020
 BS4  plan-3  OAB   0.020
 BS4  plan-3  NAN   0.020
 BS4  plan-3  CAO   0.020
 BS4  plan-3  CAQ   0.020
 BS4  plan-3  SAS   0.020
 BS4  plan-3  HNAN  0.020
 BS4  plan-4  NAA   0.020
 BS4  plan-4  CAP   0.020
 BS4  plan-4  HNAA  0.020
 BS4  plan-4  HNAB  0.020

