# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:16:31 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  34  21  .  2021-08-04  2022-11-17
;
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  -0.303  -1.7000   0.9433  -1.2259
 3R7  C11  C  CR6   0   0.266  -0.9536  -0.1322  -0.7661
 3R7  O01  O  O     0  -0.448   0.1504  -2.6246   0.3004
 3R7  C02  C  C     0   0.545  -0.4934  -1.8689   0.9959
 3R7  O03  O  OH1   0  -0.580  -0.6042  -2.0190   2.3037
 3R7  C04  C  CR6   0  -0.093  -1.2443  -0.6984   0.4844
 3R7  C05  C  CR16  0  -0.249  -2.2893  -0.1518   1.2335
 3R7  C06  C  CR16  0  -0.305  -3.0216   0.9205   0.7703
 3R7  C07  C  CR6   0   0.141  -2.7381   1.4882  -0.4746
 3R7  C08  C  C1    0  -0.232  -3.4901   2.6156  -1.0324
 3R7  C09  C  C2    0  -0.532  -4.4955   3.2604  -0.4437
 3R7  N12  N  NC1   0  -0.803   0.0999  -0.6017  -1.5864
 3R7  S13  S  S     0   1.352   1.5263   0.2740  -1.5913
 3R7  O14  O  OS    0  -0.646   2.4384  -0.4983  -2.4143
 3R7  O15  O  OS    0  -0.636   1.1942   1.6410  -1.9436
 3R7  C16  C  CR6   0  -0.207   2.0857   0.2492   0.0859
 3R7  C17  C  CR16  0  -0.222   1.6102   1.2097   0.9708
 3R7  C18  C  CR16  0  -0.239   1.9737   1.1287   2.3066
 3R7  C19  C  CR16  0  -0.234   2.8020   0.1038   2.7430
 3R7  C20  C  CR16  0  -0.242   3.2763  -0.8447   1.8454
 3R7  C21  C  CR16  0  -0.228   2.9161  -0.7811   0.5089
 3R7  H1   H  HCR6  0   0.273  -1.4751   1.3519  -2.2018
 3R7  H2   H  HOH1  0   0.492  -0.1329  -2.8169   2.5875
 3R7  H3   H  HCR6  0   0.278  -2.5407  -0.5751   2.1956
 3R7  H4   H  HCR6  0   0.265  -3.8242   1.3082   1.3835
 3R7  H5   H  H     0   0.260  -3.1783   2.9345  -2.0215
 3R7  H6   H  H     0   0.260  -4.9880   4.0832  -0.9429
 3R7  H7   H  H     0   0.255  -4.8661   3.0058   0.5410
 3R7  H8   H  HNC1  0   0.421   0.3009  -1.5890  -1.4402
 3R7  H9   H  HCR6  0   0.287   0.9708   2.0143   0.6337
 3R7  H10  H  HCR6  0   0.274   1.6084   1.8695   3.0047
 3R7  H11  H  HCR6  0   0.274   3.0828   0.0452   3.7861
 3R7  H12  H  HCR6  0   0.274   3.9272  -1.6385   2.1857
 3R7  H13  H  HCR6  0   0.285   3.2850  -1.5229  -0.1859

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  double    1.212  0.020  1.212
 3R7  O03  C02  single    1.321  0.020  1.321
 3R7  C02  C04  single    1.482  0.020  1.482
 3R7  C18  C17  aromatic  1.387  0.020  1.387
 3R7  C18  C19  aromatic  1.388  0.020  1.388
 3R7  C17  C16  aromatic  1.390  0.020  1.390
 3R7  C04  C05  aromatic  1.397  0.020  1.397
 3R7  C04  C11  aromatic  1.403  0.020  1.403
 3R7  C05  C06  aromatic  1.379  0.020  1.379
 3R7  C19  C20  aromatic  1.389  0.020  1.389
 3R7  N12  C11  single    1.415  0.020  1.415
 3R7  N12  S13  single    1.674  0.020  1.674
 3R7  C11  C10  aromatic  1.388  0.020  1.388
 3R7  C16  S13  single    1.768  0.020  1.768
 3R7  C16  C21  aromatic  1.389  0.020  1.389
 3R7  O15  S13  double    1.450  0.020  1.450
 3R7  C06  C07  aromatic  1.397  0.020  1.397
 3R7  S13  O14  double    1.451  0.020  1.451
 3R7  C20  C21  aromatic  1.386  0.020  1.386
 3R7  C10  C07  aromatic  1.393  0.020  1.393
 3R7  C07  C08  single    1.466  0.020  1.466
 3R7  C08  C09  double    1.332  0.020  1.332
 3R7  C10  H1   single    0.930  0.020  1.080
 3R7  O03  H2   single    0.850  0.020  0.980
 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  119.61  3.000
 3R7  H1   C10  C11  118.68  3.000
 3R7  C07  C10  C11  121.71  3.000
 3R7  N12  C11  C04  122.48  3.000
 3R7  N12  C11  C10  117.74  3.000
 3R7  C04  C11  C10  119.78  3.000
 3R7  C04  C02  O03  112.89  3.000
 3R7  C04  C02  O01  124.31  3.000
 3R7  O03  C02  O01  122.80  3.000
 3R7  H2   O03  C02  110.04  3.000
 3R7  C05  C04  C02  120.20  3.000
 3R7  C05  C04  C11  118.36  3.000
 3R7  C02  C04  C11  121.43  3.000
 3R7  H3   C05  C06  118.70  3.000
 3R7  H3   C05  C04  119.87  3.000
 3R7  C06  C05  C04  121.43  3.000
 3R7  H4   C06  C07  120.66  3.000
 3R7  H4   C06  C05  118.84  3.000
 3R7  C07  C06  C05  120.51  3.000
 3R7  C08  C07  C06  123.20  3.000
 3R7  C08  C07  C10  118.57  3.000
 3R7  C06  C07  C10  118.22  3.000
 3R7  H5   C08  C09  118.54  3.000
 3R7  H5   C08  C07  115.19  3.000
 3R7  C09  C08  C07  126.27  3.000
 3R7  H7   C09  H6   116.30  3.000
 3R7  H7   C09  C08  123.15  3.000
 3R7  H6   C09  C08  120.55  3.000
 3R7  H8   N12  S13  109.85  3.000
 3R7  H8   N12  C11  112.67  3.000
 3R7  S13  N12  C11  117.55  3.000
 3R7  C16  S13  O15  108.42  3.000
 3R7  O15  S13  O14  120.52  3.000
 3R7  C16  S13  O14  109.37  3.000
 3R7  O14  S13  N12  105.01  3.000
 3R7  O15  S13  N12  107.38  3.000
 3R7  C16  S13  N12  105.04  3.000
 3R7  C21  C16  C17  121.55  3.000
 3R7  C21  C16  S13  119.23  3.000
 3R7  C17  C16  S13  119.08  3.000
 3R7  H9   C17  C18  119.91  3.000
 3R7  H9   C17  C16  121.19  3.000
 3R7  C18  C17  C16  118.90  3.000
 3R7  H10  C18  C19  120.29  3.000
 3R7  H10  C18  C17  119.56  3.000
 3R7  C19  C18  C17  120.15  3.000
 3R7  H11  C19  C20  119.83  3.000
 3R7  H11  C19  C18  119.86  3.000
 3R7  C20  C19  C18  120.31  3.000
 3R7  H12  C20  C21  119.58  3.000
 3R7  H12  C20  C19  120.22  3.000
 3R7  C21  C20  C19  120.20  3.000
 3R7  H13  C21  C20  119.98  3.000
 3R7  H13  C21  C16  121.13  3.000
 3R7  C20  C21  C16  118.89  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_32  H2   O03  C02  C04   180.00   0.0  0
 3R7  Var_01    C09  C08  C07  C10  -179.16  30.0  2
 3R7  Var_02    O01  C02  C04  C11   -19.69  30.0  2
 3R7  Var_03    C16  S13  N12  C11    59.88  30.0  3
 3R7  Var_04    C17  C16  S13  N12   -86.06  30.0  2
 3R7  Var_05    H6   C09  C08  C07  -179.92   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-4  H2   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

