# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:09:14 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 5-methyl-2-[(phenylsulfonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(N[S](=O)(=O)c2ccccc2)c(c1)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
 A41  A41  '5-methyl-2-[(phenylsulfonyl)amino]benzoic acid'  ligand  33  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A41
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
 A41  C1    C  CR16  0  -0.233  -2.3697  -0.8901   2.7025
 A41  C2    C  CR16  0  -0.240  -1.7965  -1.7599   1.7847
 A41  C3    C  CR16  0  -0.223  -1.5802  -1.3498   0.4778
 A41  C4    C  CR6   0  -0.208  -1.9419  -0.0591   0.1109
 A41  C5    C  CR16  0  -0.227  -2.5135   0.8225   1.0197
 A41  C6    C  CR16  0  -0.243  -2.7312   0.3956   2.3198
 A41  S7    S  S     0   1.352  -1.5676   0.5083  -1.5218
 A41  N8    N  NC1   0  -0.801  -0.0020   1.0877  -1.4376
 A41  O9    O  OS    0  -0.648  -2.3854   1.6691  -1.8224
 A41  O10   O  OS    0  -0.638  -1.5597  -0.6355  -2.4139
 A41  C11   C  CR6   0   0.222   1.0169   0.1793  -1.0594
 A41  C12   C  CR16  0  -0.224   1.4901  -0.7120  -2.0146
 A41  C13   C  CR16  0  -0.294   2.4730  -1.6310  -1.6954
 A41  C14   C  CR6   0   0.122   3.0225  -1.6851  -0.4162
 A41  C15   C  CR16  0  -0.330   2.5432  -0.7955   0.5347
 A41  C16   C  CR6   0  -0.046   1.5449   0.1334   0.2396
 A41  C17   C  C     0   0.544   1.0823   1.0754   1.2893
 A41  O18   O  OH1   0  -0.579   1.3299   0.6437   2.5130
 A41  O19   O  O     0  -0.448   0.5414   2.1360   1.0649
 A41  C20   C  CH3   0  -0.721   4.1154  -2.6580  -0.0885
 A41  H1    H  HCR6  0   0.273  -2.5382  -1.2150   3.7207
 A41  H2    H  HCR6  0   0.274  -1.5163  -2.7611   2.0822
 A41  H3    H  HCR6  0   0.287  -1.1406  -2.0313  -0.2380
 A41  H5    H  HCR6  0   0.285  -2.7902   1.8254   0.7253
 A41  H6    H  HCR6  0   0.274  -3.1828   1.0697   3.0349
 A41  HN8   H  HNC1  0   0.420   0.0194   1.9502  -0.8969
 A41  H12   H  HCR6  0   0.273   1.0950  -0.6711  -3.0195
 A41  H13   H  HCR6  0   0.264   2.8283  -2.3090  -2.4619
 A41  H15   H  HCR6  0   0.268   2.9659  -0.8245   1.5302
 A41  H18   H  HOH1  0   0.491   1.0477   1.3062   3.1620
 A41  H201  H  HCH3  0   0.254   5.0520  -2.3650  -0.5660
 A41  H202  H  HCH3  0   0.248   4.2954  -2.7113   0.9841
 A41  H203  H  HCH3  0   0.251   3.8730  -3.6604  -0.4415

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
 A41  C1   C2    aromatic  1.388  0.020  1.388
 A41  C1   C6    aromatic  1.389  0.020  1.389
 A41  C1   H1    single    0.930  0.020  1.080
 A41  C2   C3    aromatic  1.387  0.020  1.387
 A41  C2   H2    single    0.930  0.020  1.080
 A41  C3   C4    aromatic  1.390  0.020  1.390
 A41  C3   H3    single    0.930  0.020  1.080
 A41  C4   C5    aromatic  1.389  0.020  1.389
 A41  C4   S7    single    1.769  0.020  1.769
 A41  C5   C6    aromatic  1.386  0.020  1.386
 A41  C5   H5    single    0.930  0.020  1.080
 A41  C6   H6    single    0.930  0.020  1.080
 A41  S7   N8    single    1.671  0.020  1.671
 A41  S7   O9    double    1.451  0.020  1.451
 A41  S7   O10   double    1.451  0.020  1.451
 A41  N8   C11   single    1.416  0.020  1.416
 A41  N8   HN8   single    0.890  0.020  1.040
 A41  C11  C12   aromatic  1.390  0.020  1.390
 A41  C11  C16   aromatic  1.403  0.020  1.403
 A41  C12  C13   aromatic  1.383  0.020  1.383
 A41  C12  H12   single    0.930  0.020  1.080
 A41  C13  C14   aromatic  1.393  0.020  1.393
 A41  C13  H13   single    0.930  0.020  1.080
 A41  C14  C15   aromatic  1.388  0.020  1.388
 A41  C14  C20   single    1.499  0.020  1.499
 A41  C15  C16   aromatic  1.395  0.020  1.395
 A41  C15  H15   single    0.930  0.020  1.080
 A41  C16  C17   single    1.484  0.020  1.484
 A41  C17  O18   single    1.321  0.020  1.321
 A41  C17  O19   double    1.212  0.020  1.212
 A41  O18  H18   single    0.850  0.020  0.980
 A41  C20  H201  single    0.970  0.020  1.090
 A41  C20  H202  single    0.970  0.020  1.090
 A41  C20  H203  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
 A41  H1    C1   C6    119.78  3.000
 A41  H1    C1   C2    119.89  3.000
 A41  C6    C1   C2    120.34  3.000
 A41  H2    C2   C3    119.51  3.000
 A41  H2    C2   C1    120.34  3.000
 A41  C3    C2   C1    120.15  3.000
 A41  H3    C3   C4    121.08  3.000
 A41  H3    C3   C2    120.05  3.000
 A41  C4    C3   C2    118.87  3.000
 A41  S7    C4   C5    119.17  3.000
 A41  S7    C4   C3    119.12  3.000
 A41  C5    C4   C3    121.59  3.000
 A41  H5    C5   C6    120.07  3.000
 A41  H5    C5   C4    121.05  3.000
 A41  C6    C5   C4    118.88  3.000
 A41  H6    C6   C5    119.60  3.000
 A41  H6    C6   C1    120.21  3.000
 A41  C5    C6   C1    120.18  3.000
 A41  O10   S7   O9    120.42  3.000
 A41  O10   S7   N8    107.41  3.000
 A41  O9    S7   N8    105.12  3.000
 A41  O10   S7   C4    108.42  3.000
 A41  O9    S7   C4    109.18  3.000
 A41  N8    S7   C4    105.25  3.000
 A41  HN8   N8   C11   112.72  3.000
 A41  HN8   N8   S7    109.89  3.000
 A41  C11   N8   S7    117.70  3.000
 A41  C16   C11  C12   119.16  3.000
 A41  C16   C11  N8    122.61  3.000
 A41  C12   C11  N8    118.22  3.000
 A41  H12   C12  C13   119.98  3.000
 A41  H12   C12  C11   119.37  3.000
 A41  C13   C12  C11   120.64  3.000
 A41  H13   C13  C14   119.74  3.000
 A41  H13   C13  C12   119.06  3.000
 A41  C14   C13  C12   121.20  3.000
 A41  C20   C14  C15   121.19  3.000
 A41  C20   C14  C13   120.88  3.000
 A41  C15   C14  C13   117.91  3.000
 A41  H15   C15  C16   119.47  3.000
 A41  H15   C15  C14   118.59  3.000
 A41  C16   C15  C14   121.94  3.000
 A41  C17   C16  C15   119.73  3.000
 A41  C17   C16  C11   121.11  3.000
 A41  C15   C16  C11   119.14  3.000
 A41  O19   C17  O18   122.77  3.000
 A41  O19   C17  C16   124.31  3.000
 A41  O18   C17  C16   112.91  3.000
 A41  H18   O18  C17   110.02  3.000
 A41  H203  C20  H202  108.11  3.000
 A41  H203  C20  H201  107.21  3.000
 A41  H202  C20  H201  107.59  3.000
 A41  H203  C20  C14   111.34  3.000
 A41  H202  C20  C14   111.57  3.000
 A41  H201  C20  C14   110.83  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
 A41  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 A41  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 A41  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 A41  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 A41  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 A41  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 A41  CONST_07  C14   C13  C12  C11    0.00   0.0  0
 A41  CONST_08  C14   C15  C16  C11    0.00   0.0  0
 A41  CONST_09  C15   C16  C11  C12    0.00   0.0  0
 A41  CONST_10  C15   C14  C13  C12    0.00   0.0  0
 A41  CONST_11  C16   C11  C12  C13    0.00   0.0  0
 A41  CONST_12  C16   C15  C14  C13    0.00   0.0  0
 A41  CONST_13  S7    C4   C3   C2   180.00   0.0  0
 A41  CONST_14  S7    C4   C5   C6   180.00   0.0  0
 A41  CONST_15  C13   C12  C11  N8   180.00   0.0  0
 A41  CONST_16  C15   C16  C11  N8   180.00   0.0  0
 A41  CONST_17  C17   C16  C11  C12  180.00   0.0  0
 A41  CONST_18  C20   C14  C13  C12  180.00   0.0  0
 A41  CONST_19  C17   C16  C15  C14  180.00   0.0  0
 A41  CONST_20  C20   C14  C15  C16  180.00   0.0  0
 A41  CONST_21  H3    C3   C2   C1   180.00   0.0  0
 A41  CONST_22  H5    C5   C6   C1   180.00   0.0  0
 A41  CONST_23  H6    C6   C1   C2   180.00   0.0  0
 A41  CONST_24  H1    C1   C2   C3   180.00   0.0  0
 A41  CONST_25  H2    C2   C3   C4   180.00   0.0  0
 A41  CONST_26  H13   C13  C12  C11  180.00   0.0  0
 A41  CONST_27  H15   C15  C16  C11  180.00   0.0  0
 A41  CONST_28  H12   C12  C13  C14  180.00   0.0  0
 A41  CONST_32  H18   O18  C17  C16  180.00   0.0  0
 A41  Var_01    N8    S7   C4   C3   -85.71  30.0  2
 A41  Var_02    C11   N8   S7   C4    60.38  30.0  3
 A41  Var_03    O18   C17  C16  C11  159.31  30.0  2
 A41  Var_04    H201  C20  C14  C13   71.37  30.0  2

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
 A41  plan-1  C1   0.020
 A41  plan-1  C2   0.020
 A41  plan-1  C3   0.020
 A41  plan-1  C4   0.020
 A41  plan-1  C5   0.020
 A41  plan-1  C6   0.020
 A41  plan-1  S7   0.020
 A41  plan-1  H1   0.020
 A41  plan-1  H2   0.020
 A41  plan-1  H3   0.020
 A41  plan-1  H5   0.020
 A41  plan-1  H6   0.020
 A41  plan-2  N8   0.020
 A41  plan-2  C11  0.020
 A41  plan-2  C12  0.020
 A41  plan-2  C13  0.020
 A41  plan-2  C14  0.020
 A41  plan-2  C15  0.020
 A41  plan-2  C16  0.020
 A41  plan-2  C17  0.020
 A41  plan-2  C20  0.020
 A41  plan-2  H12  0.020
 A41  plan-2  H13  0.020
 A41  plan-2  H15  0.020
 A41  plan-3  S7   0.020
 A41  plan-3  N8   0.020
 A41  plan-3  C11  0.020
 A41  plan-3  HN8  0.020
 A41  plan-4  C16  0.020
 A41  plan-4  C17  0.020
 A41  plan-4  O18  0.020
 A41  plan-4  O19  0.020
 A41  plan-4  H18  0.020

