# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:09:14 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(C=C)cc1N[S](=O)(=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
 3R7  3R7  '4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid'  ligand  33  21  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3R7
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
 3R7  C10  C  CR16   0  -0.365  -1.3851   0.8698  -0.7995
 3R7  C11  C  CR6    0   0.337  -0.8890  -0.4246  -0.6652
 3R7  O01  O  O      0  -0.608  -0.0322  -3.1270  -0.2871
 3R7  C02  C  C      0   0.482  -0.9856  -2.7383   0.4493
 3R7  O03  O  OC    -1  -0.548  -1.5404  -3.4213   1.3148
 3R7  C04  C  CR6    0  -0.208  -1.4815  -1.3169   0.2427
 3R7  C05  C  CR16   0  -0.269  -2.5725  -0.8630   0.9823
 3R7  C06  C  CR16   0  -0.325  -3.0622   0.4211   0.8554
 3R7  C07  C  CR6    0   0.143  -2.4663   1.3111  -0.0420
 3R7  C08  C  C1     0  -0.232  -2.9344   2.6879  -0.2349
 3R7  C09  C  C2     0  -0.543  -3.9791   3.2631   0.3583
 3R7  N12  N  NC1    0  -0.861   0.1830  -0.8963  -1.4425
 3R7  S13  S  S      0   1.357   1.5610  -0.0316  -1.6587
 3R7  O14  O  OS     0  -0.663   2.5442  -0.9972  -2.1264
 3R7  O15  O  OS     0  -0.653   1.2958   1.1428  -2.4766
 3R7  C16  C  C      0  -0.183   2.0267   0.5271  -0.0408
 3R7  C17  C  C1     0  -0.238   2.0885   1.8830   0.2399
 3R7  C18  C  C1     0  -0.243   2.4495   2.2882   1.5184
 3R7  C19  C  C1     0  -0.239   2.7364   1.3448   2.4941
 3R7  C20  C  C1     0  -0.244   2.6654  -0.0124   2.1995
 3R7  C21  C  C1     0  -0.229   2.3106  -0.4294   0.9276
 3R7  H1   H  HCR6   0   0.271  -0.9406   1.5468  -1.5168
 3R7  H3   H  HCR6   0   0.254  -3.0399  -1.5418   1.6825
 3R7  H4   H  HCR6   0   0.247  -3.9095   0.7274   1.4551
 3R7  H5   H  H      0   0.252  -2.3544   3.2768  -0.9385
 3R7  H6   H  H      0   0.252  -4.2369   4.2909   0.1438
 3R7  H7   H  H      0   0.248  -4.6144   2.7471   1.0673
 3R7  H8   H  HNC1   0   0.432   0.3422  -1.9122  -1.1675
 3R7  H9   H  H      0   0.281   1.8641   2.6187  -0.5196
 3R7  H10  H  H      0   0.272   2.5039   3.3436   1.7486
 3R7  H11  H  H      0   0.272   3.0159   1.6659   3.4887
 3R7  H12  H  H      0   0.273   2.8869  -0.7472   2.9617
 3R7  H13  H  H      0   0.278   2.2467  -1.4872   0.7051

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
 3R7  O01  C02  deloc     1.266  0.020  1.266
 3R7  O03  C02  deloc     1.234  0.020  1.234
 3R7  C02  C04  single    1.520  0.020  1.520
 3R7  C18  C17  aromatic  1.389  0.020  1.389
 3R7  C18  C19  aromatic  1.387  0.020  1.387
 3R7  C17  C16  aromatic  1.386  0.020  1.386
 3R7  C04  C05  aromatic  1.394  0.020  1.394
 3R7  C04  C11  aromatic  1.404  0.020  1.404
 3R7  C05  C06  aromatic  1.380  0.020  1.380
 3R7  C19  C20  aromatic  1.391  0.020  1.391
 3R7  N12  C11  single    1.406  0.020  1.406
 3R7  N12  S13  single    1.641  0.020  1.641
 3R7  C11  C10  aromatic  1.393  0.020  1.393
 3R7  C16  S13  single    1.774  0.020  1.774
 3R7  C16  C21  aromatic  1.390  0.020  1.390
 3R7  O15  S13  double    1.456  0.020  1.456
 3R7  C06  C07  aromatic  1.397  0.020  1.397
 3R7  S13  O14  double    1.455  0.020  1.455
 3R7  C20  C21  aromatic  1.385  0.020  1.385
 3R7  C10  C07  aromatic  1.392  0.020  1.392
 3R7  C07  C08  single    1.467  0.020  1.467
 3R7  C08  C09  double    1.332  0.020  1.332
 3R7  C10  H1   single    0.930  0.020  1.080
 3R7  C05  H3   single    0.930  0.020  1.080
 3R7  C06  H4   single    0.930  0.020  1.080
 3R7  C08  H5   single    0.930  0.020  1.080
 3R7  C09  H6   single    0.930  0.020  1.080
 3R7  C09  H7   single    0.930  0.020  1.080
 3R7  N12  H8   single    0.890  0.020  1.040
 3R7  C17  H9   single    0.930  0.020  1.080
 3R7  C18  H10  single    0.930  0.020  1.080
 3R7  C19  H11  single    0.930  0.020  1.080
 3R7  C20  H12  single    0.930  0.020  1.080
 3R7  C21  H13  single    0.930  0.020  1.080

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
 3R7  H1   C10  C07  118.79  3.000
 3R7  H1   C10  C11  119.94  3.000
 3R7  C07  C10  C11  121.26  3.000
 3R7  N12  C11  C04  117.78  3.000
 3R7  N12  C11  C10  122.02  3.000
 3R7  C04  C11  C10  120.18  3.000
 3R7  C04  C02  O03  117.79  3.000
 3R7  C04  C02  O01  116.99  3.000
 3R7  O03  C02  O01  125.21  3.000
 3R7  C05  C04  C02  119.20  3.000
 3R7  C05  C04  C11  117.80  3.000
 3R7  C02  C04  C11  123.00  3.000
 3R7  H3   C05  C06  119.35  3.000
 3R7  H3   C05  C04  118.51  3.000
 3R7  C06  C05  C04  122.14  3.000
 3R7  H4   C06  C07  120.63  3.000
 3R7  H4   C06  C05  119.35  3.000
 3R7  C07  C06  C05  120.02  3.000
 3R7  C08  C07  C06  123.10  3.000
 3R7  C08  C07  C10  118.29  3.000
 3R7  C06  C07  C10  118.61  3.000
 3R7  H5   C08  C09  118.26  3.000
 3R7  H5   C08  C07  115.08  3.000
 3R7  C09  C08  C07  126.66  3.000
 3R7  H7   C09  H6   116.30  3.000
 3R7  H7   C09  C08  123.09  3.000
 3R7  H6   C09  C08  120.61  3.000
 3R7  H8   N12  S13  114.28  3.000
 3R7  H8   N12  C11  106.95  3.000
 3R7  S13  N12  C11  122.44  3.000
 3R7  C16  S13  O15  107.83  3.000
 3R7  O15  S13  O14  118.54  3.000
 3R7  C16  S13  O14  108.95  3.000
 3R7  O14  S13  N12  105.07  3.000
 3R7  O15  S13  N12  110.25  3.000
 3R7  C16  S13  N12  105.44  3.000
 3R7  C21  C16  C17  121.52  3.000
 3R7  C21  C16  S13  118.17  3.000
 3R7  C17  C16  S13  120.30  3.000
 3R7  H9   C17  C18  120.15  3.000
 3R7  H9   C17  C16  120.94  3.000
 3R7  C18  C17  C16  118.91  3.000
 3R7  H10  C18  C19  120.23  3.000
 3R7  H10  C18  C17  119.58  3.000
 3R7  C19  C18  C17  120.19  3.000
 3R7  H11  C19  C20  119.84  3.000
 3R7  H11  C19  C18  119.88  3.000
 3R7  C20  C19  C18  120.28  3.000
 3R7  H12  C20  C21  119.68  3.000
 3R7  H12  C20  C19  120.22  3.000
 3R7  C21  C20  C19  120.10  3.000
 3R7  H13  C21  C20  119.86  3.000
 3R7  H13  C21  C16  121.13  3.000
 3R7  C20  C21  C16  119.01  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
 3R7  CONST_01  C05  C04  C11  C10     0.00   0.0  0
 3R7  CONST_02  C05  C06  C07  C10     0.00   0.0  0
 3R7  CONST_03  C06  C05  C04  C11     0.00   0.0  0
 3R7  CONST_04  C06  C07  C10  C11     0.00   0.0  0
 3R7  CONST_05  C07  C06  C05  C04     0.00   0.0  0
 3R7  CONST_06  C07  C10  C11  C04     0.00   0.0  0
 3R7  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 3R7  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 3R7  CONST_09  C20  C19  C18  C17     0.00   0.0  0
 3R7  CONST_10  C20  C21  C16  C17     0.00   0.0  0
 3R7  CONST_11  C21  C16  C17  C18     0.00   0.0  0
 3R7  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 3R7  CONST_13  C02  C04  C11  C10   180.00   0.0  0
 3R7  CONST_14  C08  C07  C10  C11   180.00   0.0  0
 3R7  CONST_15  C06  C05  C04  C02   180.00   0.0  0
 3R7  CONST_16  N12  C11  C04  C05   180.00   0.0  0
 3R7  CONST_17  C08  C07  C06  C05   180.00   0.0  0
 3R7  CONST_18  N12  C11  C10  C07   180.00   0.0  0
 3R7  CONST_19  C18  C17  C16  S13   180.00   0.0  0
 3R7  CONST_20  C20  C21  C16  S13   180.00   0.0  0
 3R7  CONST_21  H4   C06  C07  C10   180.00   0.0  0
 3R7  CONST_22  H3   C05  C04  C11   180.00   0.0  0
 3R7  CONST_23  H1   C10  C11  C04   180.00   0.0  0
 3R7  CONST_24  H10  C18  C17  C16   180.00   0.0  0
 3R7  CONST_25  H12  C20  C21  C16   180.00   0.0  0
 3R7  CONST_26  H11  C19  C18  C17   180.00   0.0  0
 3R7  CONST_27  H13  C21  C16  C17   180.00   0.0  0
 3R7  CONST_28  H9   C17  C18  C19   180.00   0.0  0
 3R7  CONST_31  H8   N12  C11  C10   180.00   0.0  0
 3R7  Var_01    C09  C08  C07  C10   177.20  30.0  2
 3R7  Var_02    O01  C02  C04  C11    -3.24  30.0  3
 3R7  Var_03    C16  S13  N12  C11    47.21  30.0  3
 3R7  Var_04    C17  C16  S13  N12  -118.09  30.0  2
 3R7  Var_05    H6   C09  C08  C07   179.89   0.0  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
 3R7  plan-1  C10  0.020
 3R7  plan-1  C11  0.020
 3R7  plan-1  C02  0.020
 3R7  plan-1  C04  0.020
 3R7  plan-1  C05  0.020
 3R7  plan-1  C06  0.020
 3R7  plan-1  C07  0.020
 3R7  plan-1  C08  0.020
 3R7  plan-1  N12  0.020
 3R7  plan-1  H1   0.020
 3R7  plan-1  H3   0.020
 3R7  plan-1  H4   0.020
 3R7  plan-2  S13  0.020
 3R7  plan-2  C16  0.020
 3R7  plan-2  C17  0.020
 3R7  plan-2  C18  0.020
 3R7  plan-2  C19  0.020
 3R7  plan-2  C20  0.020
 3R7  plan-2  C21  0.020
 3R7  plan-2  H9   0.020
 3R7  plan-2  H10  0.020
 3R7  plan-2  H11  0.020
 3R7  plan-2  H12  0.020
 3R7  plan-2  H13  0.020
 3R7  plan-3  C11  0.020
 3R7  plan-3  N12  0.020
 3R7  plan-3  S13  0.020
 3R7  plan-3  H8   0.020
 3R7  plan-4  O01  0.020
 3R7  plan-4  C02  0.020
 3R7  plan-4  O03  0.020
 3R7  plan-4  C04  0.020
 3R7  plan-5  C07  0.020
 3R7  plan-5  C08  0.020
 3R7  plan-5  C09  0.020
 3R7  plan-5  H5   0.020
 3R7  plan-5  H6   0.020
 3R7  plan-5  H7   0.020

