# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 06:57:33 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-sulfamoylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(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
 4SO  4SO  '4-sulfamoylbenzoic acid  '  ligand  20  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4SO
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
 4SO  OAA   O  OS    0  -0.661  -2.9886  -1.1115   0.8404
 4SO  OAB   O  O     0  -0.428   4.1148   1.1068   0.0024
 4SO  CAC   C  CR16  0  -0.241   1.3024   1.2407   0.0627
 4SO  CAD   C  CR16  0  -0.223  -0.0828   1.2539   0.0894
 4SO  CAE   C  CR6   0  -0.199  -0.7653   0.0501   0.0216
 4SO  SAF   S  S     0   1.366  -2.5403   0.0389   0.0710
 4SO  NAG   N  NC2   0  -0.887  -2.8918  -0.3006  -1.5028
 4SO  CAI   C  CR6   0  -0.070   1.9926   0.0366  -0.0252
 4SO  CAJ   C  CR16  0  -0.248   1.2890  -1.1657  -0.0901
 4SO  CAK   C  CR16  0  -0.203  -0.0941  -1.1618  -0.0673
 4SO  OAL   O  OS    0  -0.646  -2.9771   1.3653   0.4818
 4SO  OAM   O  OH1   0  -0.588   4.0301  -1.1196  -0.1072
 4SO  HAC   H  HCR6  0   0.281   1.8432   2.1755   0.1161
 4SO  HAD   H  HCR6  0   0.291  -0.6117   2.1935   0.1659
 4SO  HNAG  H  HNC2  0   0.423  -3.8233  -0.6927  -1.6034
 4SO  HNAA  H  HNC2  0   0.419  -2.7722   0.4964  -2.1194
 4SO  HAJ   H  HCR6  0   0.283   1.8073  -2.1115  -0.1582
 4SO  HAK   H  HCR6  0   0.294  -0.6349  -2.0971  -0.1188
 4SO  HOAM  H  HOH1  0   0.492   4.9961  -1.0450  -0.1122
 4SO  CAH   C  C     0   0.543   3.4811   0.0816  -0.0418

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
 4SO  SAF  OAA   double    1.455  0.020  1.455
 4SO  OAB  CAH   double    1.206  0.020  1.206
 4SO  CAI  CAC   aromatic  1.391  0.020  1.391
 4SO  CAC  CAD   aromatic  1.386  0.020  1.386
 4SO  CAC  HAC   single    0.930  0.020  1.080
 4SO  CAE  CAD   aromatic  1.386  0.020  1.386
 4SO  CAD  HAD   single    0.930  0.020  1.080
 4SO  CAK  CAE   aromatic  1.388  0.020  1.388
 4SO  CAE  SAF   single    1.776  0.020  1.776
 4SO  OAL  SAF   double    1.456  0.020  1.456
 4SO  NAG  SAF   single    1.648  0.020  1.648
 4SO  NAG  HNAG  single    0.890  0.020  1.040
 4SO  NAG  HNAA  single    0.890  0.020  1.040
 4SO  CAH  CAI   single    1.489  0.020  1.489
 4SO  CAH  OAM   single    1.322  0.020  1.322
 4SO  CAJ  CAI   aromatic  1.395  0.020  1.395
 4SO  CAJ  CAK   aromatic  1.383  0.020  1.383
 4SO  CAJ  HAJ   single    0.930  0.020  1.080
 4SO  CAK  HAK   single    0.930  0.020  1.080
 4SO  OAM  HOAM  single    0.850  0.020  0.980

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
 4SO  HAC   CAC  CAI   120.23  3.000
 4SO  HAC   CAC  CAD   119.39  3.000
 4SO  CAI   CAC  CAD   120.37  3.000
 4SO  HAD   CAD  CAE   121.17  3.000
 4SO  HAD   CAD  CAC   119.93  3.000
 4SO  CAE   CAD  CAC   118.90  3.000
 4SO  CAK   CAE  SAF   118.66  3.000
 4SO  SAF   CAE  CAD   119.77  3.000
 4SO  CAK   CAE  CAD   121.57  3.000
 4SO  OAL   SAF  NAG   113.16  3.000
 4SO  NAG   SAF  CAE   100.83  3.000
 4SO  OAL   SAF  CAE   107.58  3.000
 4SO  NAG   SAF  OAA   106.05  3.000
 4SO  OAL   SAF  OAA   118.61  3.000
 4SO  CAE   SAF  OAA   109.13  3.000
 4SO  HNAA  NAG  HNAG  110.55  3.000
 4SO  HNAA  NAG  SAF   113.16  3.000
 4SO  HNAG  NAG  SAF   111.70  3.000
 4SO  CAJ   CAI  CAH   121.99  3.000
 4SO  CAJ   CAI  CAC   119.94  3.000
 4SO  CAH   CAI  CAC   118.07  3.000
 4SO  HAJ   CAJ  CAK   118.88  3.000
 4SO  HAJ   CAJ  CAI   121.03  3.000
 4SO  CAK   CAJ  CAI   120.09  3.000
 4SO  HAK   CAK  CAJ   119.78  3.000
 4SO  HAK   CAK  CAE   121.08  3.000
 4SO  CAJ   CAK  CAE   119.14  3.000
 4SO  HOAM  OAM  CAH   110.13  3.000
 4SO  OAM   CAH  CAI   112.83  3.000
 4SO  OAM   CAH  OAB   123.77  3.000
 4SO  CAI   CAH  OAB   123.40  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
 4SO  CONST_01  CAK   CAJ  CAI  CAC     0.00   0.0  0
 4SO  CONST_02  CAK   CAE  CAD  CAC     0.00   0.0  0
 4SO  CONST_03  CAJ   CAI  CAC  CAD     0.00   0.0  0
 4SO  CONST_04  CAJ   CAK  CAE  CAD     0.00   0.0  0
 4SO  CONST_05  CAI   CAC  CAD  CAE     0.00   0.0  0
 4SO  CONST_06  CAI   CAJ  CAK  CAE     0.00   0.0  0
 4SO  CONST_07  SAF   CAE  CAD  CAC   180.00   0.0  0
 4SO  CONST_08  CAH   CAI  CAC  CAD   180.00   0.0  0
 4SO  CONST_09  CAJ   CAK  CAE  SAF   180.00   0.0  0
 4SO  CONST_10  CAK   CAJ  CAI  CAH   180.00   0.0  0
 4SO  CONST_11  HAJ   CAJ  CAI  CAC   180.00   0.0  0
 4SO  CONST_12  HAK   CAK  CAE  CAD   180.00   0.0  0
 4SO  CONST_13  HAC   CAC  CAD  CAE   180.00   0.0  0
 4SO  CONST_14  HAD   CAD  CAC  CAI   180.00   0.0  0
 4SO  CONST_15  HOAM  OAM  CAH  CAI   180.00   0.0  0
 4SO  Var_01    CAD   CAE  SAF  OAA  -142.46  30.0  2
 4SO  Var_02    CAC   CAI  CAH  OAB    -0.82  30.0  2
 4SO  Var_03    HNAG  NAG  SAF  CAE   158.14  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
 4SO  plan-1  CAC   0.020
 4SO  plan-1  CAD   0.020
 4SO  plan-1  CAE   0.020
 4SO  plan-1  SAF   0.020
 4SO  plan-1  CAI   0.020
 4SO  plan-1  CAJ   0.020
 4SO  plan-1  CAK   0.020
 4SO  plan-1  HAC   0.020
 4SO  plan-1  HAD   0.020
 4SO  plan-1  HAJ   0.020
 4SO  plan-1  HAK   0.020
 4SO  plan-1  CAH   0.020
 4SO  plan-2  OAB   0.020
 4SO  plan-2  CAI   0.020
 4SO  plan-2  OAM   0.020
 4SO  plan-2  HOAM  0.020
 4SO  plan-2  CAH   0.020

