# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:23:02 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cccc(N[S](=O)(=O)c2cccc(Cl)c2O)c1
#
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
 H7G  H7G  '(3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid'  ligand  34  22  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H7G
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
 H7G  C15  C   CR16  0  -0.224   2.2332   0.6227  -1.5646
 H7G  C17  C   CR16  0  -0.203   2.5375  -1.7533  -1.4666
 H7G  C20  C   CR6   0   0.485   1.9329  -0.5421   0.5434
 H7G  C22  C   CR16  0  -0.322  -1.5152   0.3356   0.1864
 H7G  C02  C   C     0   0.558  -4.1770  -1.6224   0.2776
 H7G  C05  C   CR6   0   0.155  -2.5020  -0.0489  -0.7123
 H7G  C06  C   CR16  0  -0.297  -2.9756   0.8836  -1.6284
 H7G  C07  C   CR16  0  -0.244  -2.4807   2.1802  -1.6325
 H7G  C08  C   CR16  0  -0.272  -1.5089   2.5674  -0.7226
 H7G  C09  C   CR6   0   0.288  -1.0225   1.6351   0.1854
 H7G  C14  C   CR6   0  -0.299   1.9397   0.6361  -0.2083
 H7G  C16  C   CR16  0  -0.275   2.5363  -0.5727  -2.1932
 H7G  C18  C   CR6   0  -0.153   2.2355  -1.7336  -0.1170
 H7G  N10  N   NC1   0  -0.804  -0.0246   2.0134   1.1238
 H7G  O01  O   O     0  -0.433  -4.6221  -0.7561   0.9848
 H7G  O03  O   OH1   0  -0.592  -4.6395  -2.8667   0.2599
 H7G  O12  O   OS    0  -0.644   2.3581   2.3585   1.7611
 H7G  O13  O   OS    0  -0.635   1.5368   3.1902  -0.4562
 H7G  O21  O   OH1   0  -0.599   1.6151  -0.4745   1.8349
 H7G  S11  S   S     0   1.368   1.5393   2.1742   0.5793
 H7G  CL1  CL  CL    0  -0.093   2.2173  -3.2029   0.7963
 H7G  H1   H   HCR6  0   0.292   2.2258   1.5422  -2.1320
 H7G  H2   H   HCR6  0   0.299   2.7689  -2.6939  -1.9474
 H7G  H3   H   HCR6  0   0.259  -1.1224  -0.3820   0.8979
 H7G  H4   H   HCH2  0   0.303  -2.2514  -2.1648  -0.4289
 H7G  H5   H   HCH2  0   0.309  -3.3831  -1.7457  -1.6877
 H7G  H6   H   HCR6  0   0.259  -3.7355   0.5977  -2.3456
 H7G  H7   H   HCR6  0   0.264  -2.8631   2.8993  -2.3447
 H7G  H8   H   HCR6  0   0.268  -1.1433   3.5843  -0.7113
 H7G  H9   H   HCR6  0   0.281   2.7673  -0.5881  -3.2485
 H7G  H10  H   HNC1  0   0.422  -0.0545   1.4889   1.9928
 H7G  H11  H   HOH1  0   0.482  -5.3737  -2.9582   0.8857
 H7G  H12  H   HOH1  0   0.485   1.6052  -1.3493   2.2484
 H7G  C04  C   CH2   0  -0.691  -3.0353  -1.4494  -0.6945

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
 H7G  O01  C02  double    1.204  0.020  1.204
 H7G  O03  C02  single    1.328  0.020  1.328
 H7G  C02  C04  single    1.509  0.020  1.509
 H7G  C04  C05  single    1.499  0.020  1.499
 H7G  C06  C05  aromatic  1.390  0.020  1.390
 H7G  C06  C07  aromatic  1.388  0.020  1.388
 H7G  C05  C22  aromatic  1.389  0.020  1.389
 H7G  C07  C08  aromatic  1.386  0.020  1.386
 H7G  C22  C09  aromatic  1.390  0.020  1.390
 H7G  C08  C09  aromatic  1.389  0.020  1.389
 H7G  C09  N10  single    1.421  0.020  1.421
 H7G  N10  S11  single    1.664  0.020  1.664
 H7G  O13  S11  double    1.451  0.020  1.451
 H7G  S11  C14  single    1.774  0.020  1.774
 H7G  S11  O12  double    1.450  0.020  1.450
 H7G  C15  C14  aromatic  1.388  0.020  1.388
 H7G  C15  C16  aromatic  1.384  0.020  1.384
 H7G  C14  C20  aromatic  1.398  0.020  1.398
 H7G  C16  C17  aromatic  1.386  0.020  1.386
 H7G  C20  O21  single    1.332  0.020  1.332
 H7G  C20  C18  aromatic  1.395  0.020  1.395
 H7G  C17  C18  aromatic  1.383  0.020  1.383
 H7G  C18  CL1  single    1.730  0.020  1.730
 H7G  C15  H1   single    0.930  0.020  1.080
 H7G  C17  H2   single    0.930  0.020  1.080
 H7G  C22  H3   single    0.930  0.020  1.080
 H7G  C04  H4   single    0.970  0.020  1.090
 H7G  C04  H5   single    0.970  0.020  1.090
 H7G  C06  H6   single    0.930  0.020  1.080
 H7G  C07  H7   single    0.930  0.020  1.080
 H7G  C08  H8   single    0.930  0.020  1.080
 H7G  C16  H9   single    0.930  0.020  1.080
 H7G  N10  H10  single    0.890  0.020  1.040
 H7G  O03  H11  single    0.850  0.020  0.980
 H7G  O21  H12  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
 H7G  H1   C15  C16  119.87  3.000
 H7G  H1   C15  C14  120.24  3.000
 H7G  C16  C15  C14  119.89  3.000
 H7G  H2   C17  C18  119.53  3.000
 H7G  H2   C17  C16  120.52  3.000
 H7G  C18  C17  C16  119.94  3.000
 H7G  O21  C20  C18  123.65  3.000
 H7G  C18  C20  C14  117.66  3.000
 H7G  O21  C20  C14  118.68  3.000
 H7G  H3   C22  C09  119.40  3.000
 H7G  H3   C22  C05  119.92  3.000
 H7G  C09  C22  C05  120.68  3.000
 H7G  O03  C02  O01  123.61  3.000
 H7G  O03  C02  C04  111.25  3.000
 H7G  O01  C02  C04  125.14  3.000
 H7G  C06  C05  C04  120.89  3.000
 H7G  C06  C05  C22  118.86  3.000
 H7G  C04  C05  C22  120.25  3.000
 H7G  H6   C06  C07  119.65  3.000
 H7G  H6   C06  C05  119.88  3.000
 H7G  C07  C06  C05  120.47  3.000
 H7G  H7   C07  C08  119.61  3.000
 H7G  H7   C07  C06  119.79  3.000
 H7G  C08  C07  C06  120.59  3.000
 H7G  H8   C08  C09  120.40  3.000
 H7G  H8   C08  C07  120.45  3.000
 H7G  C09  C08  C07  119.14  3.000
 H7G  N10  C09  C08  119.92  3.000
 H7G  N10  C09  C22  119.83  3.000
 H7G  C08  C09  C22  120.25  3.000
 H7G  S11  C14  C20  119.41  3.000
 H7G  C20  C14  C15  121.24  3.000
 H7G  S11  C14  C15  119.34  3.000
 H7G  H9   C16  C17  119.98  3.000
 H7G  H9   C16  C15  120.18  3.000
 H7G  C17  C16  C15  119.85  3.000
 H7G  CL1  C18  C20  118.23  3.000
 H7G  CL1  C18  C17  120.35  3.000
 H7G  C20  C18  C17  121.42  3.000
 H7G  H10  N10  S11  110.96  3.000
 H7G  H10  N10  C09  114.01  3.000
 H7G  S11  N10  C09  118.01  3.000
 H7G  H11  O03  C02  110.12  3.000
 H7G  H12  O21  C20  111.77  3.000
 H7G  O13  S11  O12  119.60  3.000
 H7G  O12  S11  N10  106.04  3.000
 H7G  O13  S11  N10  107.44  3.000
 H7G  O12  S11  C14  110.17  3.000
 H7G  O13  S11  C14  106.90  3.000
 H7G  N10  S11  C14  105.88  3.000
 H7G  H5   C04  H4   105.74  3.000
 H7G  H5   C04  C05  110.83  3.000
 H7G  H4   C04  C05  111.04  3.000
 H7G  H5   C04  C02  108.27  3.000
 H7G  H4   C04  C02  108.10  3.000
 H7G  C05  C04  C02  112.58  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
 H7G  CONST_01  C18  C20  C14  C15    0.00   0.0  0
 H7G  CONST_02  C18  C17  C16  C15    0.00   0.0  0
 H7G  CONST_03  C14  C15  C16  C17    0.00   0.0  0
 H7G  CONST_04  C14  C20  C18  C17    0.00   0.0  0
 H7G  CONST_05  C16  C15  C14  C20    0.00   0.0  0
 H7G  CONST_06  C16  C17  C18  C20    0.00   0.0  0
 H7G  CONST_07  C07  C06  C05  C22    0.00   0.0  0
 H7G  CONST_08  C07  C08  C09  C22    0.00   0.0  0
 H7G  CONST_09  C08  C07  C06  C05    0.00   0.0  0
 H7G  CONST_10  C08  C09  C22  C05    0.00   0.0  0
 H7G  CONST_11  C09  C22  C05  C06    0.00   0.0  0
 H7G  CONST_12  C09  C08  C07  C06    0.00   0.0  0
 H7G  CONST_13  O21  C20  C14  C15  180.00   0.0  0
 H7G  CONST_14  O21  C20  C18  C17  180.00   0.0  0
 H7G  CONST_15  C07  C06  C05  C04  180.00   0.0  0
 H7G  CONST_16  C09  C22  C05  C04  180.00   0.0  0
 H7G  CONST_17  N10  C09  C22  C05  180.00   0.0  0
 H7G  CONST_18  N10  C09  C08  C07  180.00   0.0  0
 H7G  CONST_19  CL1  C18  C20  C14  180.00   0.0  0
 H7G  CONST_20  S11  C14  C15  C16  180.00   0.0  0
 H7G  CONST_21  CL1  C18  C17  C16  180.00   0.0  0
 H7G  CONST_22  S11  C14  C20  C18  180.00   0.0  0
 H7G  CONST_23  H2   C17  C16  C15  180.00   0.0  0
 H7G  CONST_24  H1   C15  C16  C17  180.00   0.0  0
 H7G  CONST_25  H6   C06  C05  C22  180.00   0.0  0
 H7G  CONST_26  H8   C08  C09  C22  180.00   0.0  0
 H7G  CONST_27  H7   C07  C06  C05  180.00   0.0  0
 H7G  CONST_28  H3   C22  C05  C06  180.00   0.0  0
 H7G  CONST_29  H9   C16  C15  C14  180.00   0.0  0
 H7G  CONST_33  H11  O03  C02  C04  180.00   0.0  0
 H7G  Var_01    N10  S11  C14  C15  117.23  30.0  2
 H7G  Var_02    C02  C04  C05  C22   87.05  30.0  2
 H7G  Var_03    C14  S11  N10  C09  -54.42  30.0  3
 H7G  Var_04    O01  C02  C04  C05   -0.82  30.0  1

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
 H7G  plan-1  C15  0.020
 H7G  plan-1  C17  0.020
 H7G  plan-1  C20  0.020
 H7G  plan-1  C14  0.020
 H7G  plan-1  C16  0.020
 H7G  plan-1  C18  0.020
 H7G  plan-1  O21  0.020
 H7G  plan-1  S11  0.020
 H7G  plan-1  CL1  0.020
 H7G  plan-1  H1   0.020
 H7G  plan-1  H2   0.020
 H7G  plan-1  H9   0.020
 H7G  plan-2  C22  0.020
 H7G  plan-2  C05  0.020
 H7G  plan-2  C06  0.020
 H7G  plan-2  C07  0.020
 H7G  plan-2  C08  0.020
 H7G  plan-2  C09  0.020
 H7G  plan-2  N10  0.020
 H7G  plan-2  H3   0.020
 H7G  plan-2  H6   0.020
 H7G  plan-2  H7   0.020
 H7G  plan-2  H8   0.020
 H7G  plan-2  C04  0.020
 H7G  plan-3  C09  0.020
 H7G  plan-3  N10  0.020
 H7G  plan-3  S11  0.020
 H7G  plan-3  H10  0.020
 H7G  plan-4  C02  0.020
 H7G  plan-4  O01  0.020
 H7G  plan-4  O03  0.020
 H7G  plan-4  H11  0.020
 H7G  plan-4  C04  0.020

