# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 23:52:39 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  32  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  C1     0  -0.322  -2.6841  -1.7973   2.1646
 A41  C2    C  C1     0  -0.160  -2.7748  -2.3554   0.8979
 A41  C3    C  C1     0  -0.267  -2.4390  -1.6058  -0.2217
 A41  C4    C  C      0  -0.139  -2.0197  -0.2954  -0.0506
 A41  C5    C  C1     0  -0.290  -1.9211   0.2760   1.2130
 A41  C6    C  C1     0  -0.181  -2.2546  -0.4842   2.3216
 A41  S7    S  S      0   1.398  -1.6045   0.7043  -1.4568
 A41  N8    N  NC1    0  -0.809  -0.0471   1.1697  -1.2267
 A41  O9    O  OS     0  -0.602  -2.3824   1.9338  -1.4023
 A41  O10   O  OS     0  -0.644  -1.7120  -0.1297  -2.6449
 A41  C11   C  CR6    0   0.329   0.9445   0.2491  -0.8308
 A41  C12   C  CR16   0  -0.317   1.1358  -0.9622  -1.4924
 A41  C13   C  CR16   0  -0.282   2.1302  -1.8311  -1.0807
 A41  C14   C  CR6    0   0.061   2.9723  -1.5169  -0.0159
 A41  C15   C  CR16   0  -0.266   2.7741  -0.3017   0.6246
 A41  C16   C  CR6    0  -0.200   1.7728   0.5911   0.2493
 A41  C17   C  C      0   0.438   1.6198   1.8920   1.0238
 A41  O18   O  OC    -1  -0.602   2.3573   2.0751   1.9961
 A41  O19   O  O      0  -0.600   0.7388   2.7048   0.6147
 A41  C20   C  CH3    0  -0.698   4.0602  -2.4597   0.4102
 A41  H1    H  H      0   0.246  -2.9438  -2.3862   3.0343
 A41  H2    H  H      0   0.272  -3.1054  -3.3780   0.7754
 A41  H3    H  H      0   0.190  -2.5081  -2.0431  -1.2079
 A41  H5    H  H      0   0.242  -1.5749   1.2938   1.3434
 A41  H6    H  H      0   0.264  -2.1774  -0.0511   3.3098
 A41  HN8   H  HNC1   0   0.430   0.0505   2.0137  -0.5857
 A41  H12   H  HCR6   0   0.296   0.5165  -1.2294  -2.3371
 A41  H13   H  HCR6   0   0.246   2.2544  -2.7708  -1.6067
 A41  H15   H  HCR6   0   0.242   3.4104  -0.0333   1.4588
 A41  H201  H  HCH3   0   0.279   4.8504  -2.5216  -0.3406
 A41  H202  H  HCH3   0   0.242   4.5196  -2.1407   1.3451
 A41  H203  H  HCH3   0   0.204   3.6775  -3.4708   0.5547

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  1.387  0.020  1.387
 A41  C1   C6    aromatic  1.390  0.020  1.390
 A41  C1   H1    single    0.930  0.020  1.080
 A41  C2   C3    aromatic  1.389  0.020  1.389
 A41  C2   H2    single    0.930  0.020  1.080
 A41  C3   C4    aromatic  1.386  0.020  1.386
 A41  C3   H3    single    0.930  0.020  1.080
 A41  C4   C5    aromatic  1.390  0.020  1.390
 A41  C4   S7    single    1.775  0.020  1.775
 A41  C5   C6    aromatic  1.385  0.020  1.385
 A41  C5   H5    single    0.930  0.020  1.080
 A41  C6   H6    single    0.930  0.020  1.080
 A41  S7   N8    single    1.642  0.020  1.642
 A41  S7   O9    double    1.456  0.020  1.456
 A41  S7   O10   double    1.456  0.020  1.456
 A41  N8   C11   single    1.410  0.020  1.410
 A41  N8   HN8   single    0.890  0.020  1.040
 A41  C11  C12   aromatic  1.393  0.020  1.393
 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    1.501  0.020  1.501
 A41  C15  C16   aromatic  1.393  0.020  1.393
 A41  C15  H15   single    0.930  0.020  1.080
 A41  C16  C17   single    1.522  0.020  1.522
 A41  C17  O18   deloc     1.234  0.020  1.234
 A41  C17  O19   deloc     1.267  0.020  1.267
 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    119.83  3.000
 A41  H1    C1   C2    119.96  3.000
 A41  C6    C1   C2    120.22  3.000
 A41  H2    C2   C3    119.54  3.000
 A41  H2    C2   C1    120.25  3.000
 A41  C3    C2   C1    120.21  3.000
 A41  H3    C3   C4    120.95  3.000
 A41  H3    C3   C2    120.11  3.000
 A41  C4    C3   C2    118.94  3.000
 A41  S7    C4   C5    118.17  3.000
 A41  S7    C4   C3    120.36  3.000
 A41  C5    C4   C3    121.47  3.000
 A41  H5    C5   C6    119.76  3.000
 A41  H5    C5   C4    121.23  3.000
 A41  C6    C5   C4    119.00  3.000
 A41  H6    C6   C5    119.63  3.000
 A41  H6    C6   C1    120.22  3.000
 A41  C5    C6   C1    120.15  3.000
 A41  O10   S7   O9    118.35  3.000
 A41  O10   S7   N8    110.30  3.000
 A41  O9    S7   N8    105.21  3.000
 A41  O10   S7   C4    107.86  3.000
 A41  O9    S7   C4    108.73  3.000
 A41  N8    S7   C4    105.70  3.000
 A41  HN8   N8   C11   106.51  3.000
 A41  HN8   N8   S7    113.34  3.000
 A41  C11   N8   S7    121.43  3.000
 A41  C16   C11  C12   119.75  3.000
 A41  C16   C11  N8    118.17  3.000
 A41  C12   C11  N8    122.07  3.000
 A41  H12   C12  C13   119.28  3.000
 A41  H12   C12  C11   120.48  3.000
 A41  C13   C12  C11   120.24  3.000
 A41  H13   C13  C14   119.80  3.000
 A41  H13   C13  C12   118.85  3.000
 A41  C14   C13  C12   121.35  3.000
 A41  C20   C14  C15   121.49  3.000
 A41  C20   C14  C13   120.88  3.000
 A41  C15   C14  C13   117.63  3.000
 A41  H15   C15  C16   118.10  3.000
 A41  H15   C15  C14   119.25  3.000
 A41  C16   C15  C14   122.65  3.000
 A41  C17   C16  C15   118.89  3.000
 A41  C17   C16  C11   122.73  3.000
 A41  C15   C16  C11   118.38  3.000
 A41  O19   C17  O18   125.10  3.000
 A41  O19   C17  C16   117.01  3.000
 A41  O18   C17  C16   117.89  3.000
 A41  H203  C20  H202  107.80  3.000
 A41  H203  C20  H201  107.00  3.000
 A41  H202  C20  H201  107.56  3.000
 A41  H203  C20  C14   111.43  3.000
 A41  H202  C20  C14   111.42  3.000
 A41  H201  C20  C14   111.40  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
 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_31  HN8   N8   C11  C12   180.00   0.0  0
 A41  Var_01    N8    S7   C4   C3   -121.61  30.0  2
 A41  Var_02    C11   N8   S7   C4     46.35  30.0  3
 A41  Var_03    O18   C17  C16  C11   176.78  30.0  2
 A41  Var_04    H201  C20  C14  C13    68.86  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

