# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:02:55 2021
#   Inital geometry file: a 119 line input string
#   Ligand name: 2-[[2-chloranyl-5-(phenylsulfonyl)phenyl]carbonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1NC(=O)c2cc(ccc2Cl)[S](=O)(=O)c3ccccc3
#
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
 G5O  G5O  '2-[[2-chloranyl-5-(phenylsulfonyl)phenyl]carbonylamino]benzoic acid'  ligand  42  28  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G5O
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
 G5O  C1   C   CR6   0  -0.169  109.1390  105.5690  102.5516
 G5O  C2   C   CR16  0  -0.225  107.7785  105.3034  102.4554
 G5O  C3   C   CR16  0  -0.240  107.3650  104.1808  101.7559
 G5O  C4   C   CR16  0  -0.233  108.3024  103.3449  101.1615
 G5O  C10  C   CR6   0  -0.149  109.7111  106.4260  105.1430
 G5O  C11  C   CR16  0  -0.232  110.8115  105.7143  105.5967
 G5O  C12  C   CR16  0  -0.181  110.8362  105.2729  106.9073
 G5O  C13  C   CR6   0  -0.079  109.7651  105.5412  107.7476
 G5O  C14  C   CR6   0   0.040  108.6634  106.2666  107.2995
 G5O  C15  C   CR16  0  -0.284  108.6493  106.7133  105.9833
 G5O  C17  C   C     0   0.521  107.4730  106.5273  108.1756
 G5O  C20  C   CR6   0   0.391  106.0509  108.4579  108.8266
 G5O  C21  C   CR6   0  -0.181  105.8615  109.8477  108.6351
 G5O  C24  C   CR16  0  -0.233  104.0806  108.4145  110.2207
 G5O  C25  C   CR16  0  -0.314  105.1456  107.7588  109.6289
 G5O  C26  C   C     0   0.589  106.7854  110.6492  107.8009
 G5O  C22  C   CR16  0  -0.263  104.7758  110.4780  109.2487
 G5O  C23  C   CR16  0  -0.252  103.8859  109.7756  110.0366
 G5O  C5   C   CR16  0  -0.239  109.6582  103.6275  101.2610
 G5O  C6   C   CR16  0  -0.239  110.0875  104.7470  101.9584
 G5O  N18  N   NH1   0  -0.766  107.1338  107.8387  108.2104
 G5O  O19  O   O     0  -0.429  106.9060  105.6214  108.7500
 G5O  O27  O   OH1   0  -0.582  106.4440  111.9206  107.7106
 G5O  O28  O   O     0  -0.465  107.7729  110.2084  107.2426
 G5O  O8   O   OS    0  -0.643  108.6318  108.0144  103.3675
 G5O  O9   O   OS    0  -0.644  111.0369  107.3095  103.0651
 G5O  S7   S   S     0   1.224  109.6695  106.9939  103.4601
 G5O  CL1  CL  CL    0  -0.085  109.8569  104.9999  109.3791
 G5O  H1   H   HCR6  0   0.286  107.0469  105.9560  102.9125
 G5O  H2   H   HCR6  0   0.277  106.3095  103.9612  101.6723
 G5O  H3   H   HCR6  0   0.276  107.9738  102.4696  100.6173
 G5O  H4   H   HCR6  0   0.300  111.6519  105.5016  104.9500
 G5O  H5   H   HCR6  0   0.304  111.6923  104.7264  107.2771
 G5O  H6   H   HCR6  0   0.303  107.7960  107.2704  105.6175
 G5O  H7   H   HCR6  0   0.273  103.3956  107.8464  110.8363
 G5O  H8   H   HCR6  0   0.295  105.2721  106.7031  109.7976
 G5O  H9   H   HCR6  0   0.278  104.6216  111.5377  109.1073
 G5O  H10  H   HCR6  0   0.268  103.0525  110.2838  110.5008
 G5O  H11  H   HCR6  0   0.276  110.3855  102.9789  100.7922
 G5O  H12  H   HCR6  0   0.286  111.1433  104.9702  102.0282
 G5O  H13  H   HNH1  0   0.445  107.7377  108.4882  107.7113
 G5O  H14  H   HOH1  0   0.494  107.0847  112.3970  107.1610

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
 G5O  C5   C4   aromatic  1.388  0.020  1.388
 G5O  C5   C6   aromatic  1.387  0.020  1.387
 G5O  C4   C3   aromatic  1.390  0.020  1.390
 G5O  C6   C1   aromatic  1.388  0.020  1.388
 G5O  C3   C2   aromatic  1.386  0.020  1.386
 G5O  C1   C2   aromatic  1.389  0.020  1.389
 G5O  C1   S7   single    1.771  0.020  1.771
 G5O  O9   S7   double    1.458  0.020  1.458
 G5O  O8   S7   double    1.458  0.020  1.458
 G5O  S7   C10  single    1.777  0.020  1.777
 G5O  C10  C11  aromatic  1.387  0.020  1.387
 G5O  C10  C15  aromatic  1.384  0.020  1.384
 G5O  C11  C12  aromatic  1.383  0.020  1.383
 G5O  C15  C14  aromatic  1.390  0.020  1.390
 G5O  C12  C13  aromatic  1.388  0.020  1.388
 G5O  C14  C13  aromatic  1.393  0.020  1.393
 G5O  C14  C17  single    1.501  0.020  1.501
 G5O  C13  CL1  single    1.721  0.020  1.721
 G5O  N18  C17  single    1.355  0.020  1.355
 G5O  N18  C20  single    1.391  0.020  1.391
 G5O  O28  C26  double    1.217  0.020  1.217
 G5O  C17  O19  double    1.213  0.020  1.213
 G5O  C20  C25  aromatic  1.397  0.020  1.397
 G5O  C20  C21  aromatic  1.416  0.020  1.416
 G5O  C25  C24  aromatic  1.384  0.020  1.384
 G5O  C26  C21  single    1.481  0.020  1.481
 G5O  C26  O27  single    1.319  0.020  1.319
 G5O  C21  C22  aromatic  1.397  0.020  1.397
 G5O  C24  C23  aromatic  1.387  0.020  1.387
 G5O  C22  C23  aromatic  1.381  0.020  1.381
 G5O  C2   H1   single    0.930  0.020  1.080
 G5O  C3   H2   single    0.930  0.020  1.080
 G5O  C4   H3   single    0.930  0.020  1.080
 G5O  C11  H4   single    0.930  0.020  1.080
 G5O  C12  H5   single    0.930  0.020  1.080
 G5O  C15  H6   single    0.930  0.020  1.080
 G5O  C24  H7   single    0.930  0.020  1.080
 G5O  C25  H8   single    0.930  0.020  1.080
 G5O  C22  H9   single    0.930  0.020  1.080
 G5O  C23  H10  single    0.930  0.020  1.080
 G5O  C5   H11  single    0.930  0.020  1.080
 G5O  C6   H12  single    0.930  0.020  1.080
 G5O  N18  H13  single    0.860  0.020  1.020
 G5O  O27  H14  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
 G5O  S7   C1   C6   119.40  3.000
 G5O  S7   C1   C2   118.86  3.000
 G5O  C6   C1   C2   121.74  3.000
 G5O  H1   C2   C3   120.01  3.000
 G5O  H1   C2   C1   121.17  3.000
 G5O  C3   C2   C1   118.82  3.000
 G5O  H2   C3   C4   120.22  3.000
 G5O  H2   C3   C2   119.66  3.000
 G5O  C4   C3   C2   120.12  3.000
 G5O  H3   C4   C5   119.82  3.000
 G5O  H3   C4   C3   119.80  3.000
 G5O  C5   C4   C3   120.38  3.000
 G5O  S7   C10  C15  119.39  3.000
 G5O  C15  C10  C11  121.10  3.000
 G5O  S7   C10  C11  119.51  3.000
 G5O  H4   C11  C12  119.33  3.000
 G5O  H4   C11  C10  121.46  3.000
 G5O  C12  C11  C10  119.21  3.000
 G5O  H5   C12  C13  120.13  3.000
 G5O  H5   C12  C11  119.98  3.000
 G5O  C13  C12  C11  119.89  3.000
 G5O  CL1  C13  C14  120.71  3.000
 G5O  CL1  C13  C12  118.16  3.000
 G5O  C14  C13  C12  121.09  3.000
 G5O  C17  C14  C15  119.26  3.000
 G5O  C17  C14  C13  122.00  3.000
 G5O  C15  C14  C13  118.68  3.000
 G5O  H6   C15  C14  119.56  3.000
 G5O  H6   C15  C10  120.41  3.000
 G5O  C14  C15  C10  120.02  3.000
 G5O  O19  C17  N18  126.40  3.000
 G5O  O19  C17  C14  121.16  3.000
 G5O  N18  C17  C14  112.44  3.000
 G5O  N18  C20  C25  122.41  3.000
 G5O  C25  C20  C21  118.83  3.000
 G5O  N18  C20  C21  118.76  3.000
 G5O  C22  C21  C26  119.22  3.000
 G5O  C22  C21  C20  119.17  3.000
 G5O  C26  C21  C20  121.61  3.000
 G5O  H7   C24  C23  120.12  3.000
 G5O  H7   C24  C25  118.81  3.000
 G5O  C23  C24  C25  121.08  3.000
 G5O  H8   C25  C24  119.22  3.000
 G5O  H8   C25  C20  120.30  3.000
 G5O  C24  C25  C20  120.48  3.000
 G5O  O28  C26  O27  121.84  3.000
 G5O  O27  C26  C21  113.50  3.000
 G5O  O28  C26  C21  124.66  3.000
 G5O  H9   C22  C23  118.80  3.000
 G5O  H9   C22  C21  119.74  3.000
 G5O  C23  C22  C21  121.46  3.000
 G5O  H10  C23  C22  120.19  3.000
 G5O  H10  C23  C24  120.83  3.000
 G5O  C22  C23  C24  118.97  3.000
 G5O  H11  C5   C6   119.60  3.000
 G5O  H11  C5   C4   120.24  3.000
 G5O  C6   C5   C4   120.16  3.000
 G5O  H12  C6   C5   120.08  3.000
 G5O  H12  C6   C1   121.15  3.000
 G5O  C5   C6   C1   118.77  3.000
 G5O  H13  N18  C20  113.27  3.000
 G5O  H13  N18  C17  117.16  3.000
 G5O  C20  N18  C17  129.57  3.000
 G5O  H14  O27  C26  109.96  3.000
 G5O  O9   S7   O8   119.91  3.000
 G5O  O8   S7   C10  107.49  3.000
 G5O  O9   S7   C10  107.69  3.000
 G5O  C10  S7   C1   103.63  3.000
 G5O  O8   S7   C1   108.50  3.000
 G5O  O9   S7   C1   108.43  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
 G5O  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 G5O  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 G5O  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 G5O  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 G5O  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 G5O  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 G5O  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 G5O  CONST_08  C13  C14  C15  C10    0.00   0.0  0
 G5O  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 G5O  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 G5O  CONST_11  C15  C10  C11  C12    0.00   0.0  0
 G5O  CONST_12  C15  C14  C13  C12    0.00   0.0  0
 G5O  CONST_13  C23  C24  C25  C20    0.00   0.0  0
 G5O  CONST_14  C23  C22  C21  C20    0.00   0.0  0
 G5O  CONST_15  C24  C25  C20  C21    0.00   0.0  0
 G5O  CONST_16  C24  C23  C22  C21    0.00   0.0  0
 G5O  CONST_17  C22  C21  C20  C25    0.00   0.0  0
 G5O  CONST_18  C22  C23  C24  C25    0.00   0.0  0
 G5O  CONST_19  S7   C1   C2   C3   180.00   0.0  0
 G5O  CONST_20  C17  C14  C15  C10  180.00   0.0  0
 G5O  CONST_21  CL1  C13  C12  C11  180.00   0.0  0
 G5O  CONST_22  S7   C10  C11  C12  180.00   0.0  0
 G5O  CONST_23  C17  C14  C13  C12  180.00   0.0  0
 G5O  CONST_24  S7   C10  C15  C14  180.00   0.0  0
 G5O  CONST_25  CL1  C13  C14  C15  180.00   0.0  0
 G5O  CONST_26  N18  C20  C25  C24  180.00   0.0  0
 G5O  CONST_27  C26  C21  C20  C25  180.00   0.0  0
 G5O  CONST_28  C23  C22  C21  C26  180.00   0.0  0
 G5O  CONST_29  N18  C20  C21  C22  180.00   0.0  0
 G5O  CONST_30  S7   C1   C6   C5   180.00   0.0  0
 G5O  CONST_31  H11  C5   C6   C1   180.00   0.0  0
 G5O  CONST_32  H2   C3   C2   C1   180.00   0.0  0
 G5O  CONST_33  H3   C4   C3   C2   180.00   0.0  0
 G5O  CONST_34  H12  C6   C1   C2   180.00   0.0  0
 G5O  CONST_35  H1   C2   C3   C4   180.00   0.0  0
 G5O  CONST_36  H5   C12  C11  C10  180.00   0.0  0
 G5O  CONST_37  H6   C15  C10  C11  180.00   0.0  0
 G5O  CONST_38  H4   C11  C12  C13  180.00   0.0  0
 G5O  CONST_39  H7   C24  C25  C20  180.00   0.0  0
 G5O  CONST_40  H9   C22  C21  C20  180.00   0.0  0
 G5O  CONST_41  H8   C25  C20  C21  180.00   0.0  0
 G5O  CONST_42  H10  C23  C22  C21  180.00   0.0  0
 G5O  CONST_43  C20  N18  C17  C14  180.00   0.0  0
 G5O  CONST_44  C25  C20  N18  C17    0.00   0.0  0
 G5O  CONST_45  C21  C20  N18  C17  180.00   0.0  0
 G5O  CONST_46  H13  N18  C20  C21    0.00   0.0  0
 G5O  CONST_47  O19  C17  N18  C20    0.00   0.0  0
 G5O  CONST_48  H14  O27  C26  C21  180.00   0.0  0
 G5O  Var_01    C11  C10  S7   C1    81.61  30.0  2
 G5O  Var_02    C10  S7   C1   C2    84.18  30.0  2
 G5O  Var_03    N18  C17  C14  C13  128.83  30.0  2
 G5O  Var_04    O28  C26  C21  C20   -1.41  30.0  3

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
 G5O  plan-1  C10  0.020
 G5O  plan-1  C11  0.020
 G5O  plan-1  C12  0.020
 G5O  plan-1  C13  0.020
 G5O  plan-1  C14  0.020
 G5O  plan-1  C15  0.020
 G5O  plan-1  C17  0.020
 G5O  plan-1  S7   0.020
 G5O  plan-1  CL1  0.020
 G5O  plan-1  H4   0.020
 G5O  plan-1  H5   0.020
 G5O  plan-1  H6   0.020
 G5O  plan-2  C20  0.020
 G5O  plan-2  C21  0.020
 G5O  plan-2  C24  0.020
 G5O  plan-2  C25  0.020
 G5O  plan-2  C26  0.020
 G5O  plan-2  C22  0.020
 G5O  plan-2  C23  0.020
 G5O  plan-2  N18  0.020
 G5O  plan-2  H7   0.020
 G5O  plan-2  H8   0.020
 G5O  plan-2  H9   0.020
 G5O  plan-2  H10  0.020
 G5O  plan-3  C1   0.020
 G5O  plan-3  C2   0.020
 G5O  plan-3  C3   0.020
 G5O  plan-3  C4   0.020
 G5O  plan-3  C5   0.020
 G5O  plan-3  C6   0.020
 G5O  plan-3  S7   0.020
 G5O  plan-3  H1   0.020
 G5O  plan-3  H2   0.020
 G5O  plan-3  H3   0.020
 G5O  plan-3  H11  0.020
 G5O  plan-3  H12  0.020
 G5O  plan-4  C14  0.020
 G5O  plan-4  C17  0.020
 G5O  plan-4  C20  0.020
 G5O  plan-4  N18  0.020
 G5O  plan-4  O19  0.020
 G5O  plan-4  H13  0.020
 G5O  plan-5  C21  0.020
 G5O  plan-5  C26  0.020
 G5O  plan-5  O27  0.020
 G5O  plan-5  O28  0.020
 G5O  plan-5  H14  0.020

