# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:20:33 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(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
 1O1  1O1  '5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid'  ligand  47  30  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1O1
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
 1O1  C1   C  CR16  0  -0.210   2.8336  -1.5546  -0.8420
 1O1  C2   C  CR16  0  -0.251   1.8431  -2.3438  -1.3951
 1O1  C3   C  CR6   0   0.125   0.7671  -2.7939  -0.6292
 1O1  C4   C  CR16  0  -0.280   0.7167  -2.4424   0.7158
 1O1  C5   C  CR16  0  -0.188   1.6949  -1.6420   1.2867
 1O1  C6   C  CR6   0  -0.223   2.7484  -1.2043   0.5005
 1O1  S7   S  S     0   1.360   3.9412  -0.0835   1.1663
 1O1  O8   O  OS    0  -0.630   3.7596  -0.0280   2.6039
 1O1  O9   O  OS    0  -0.639   5.2528  -0.3540   0.6081
 1O1  N10  N  NC1   0  -0.806   3.4952   1.4010   0.5192
 1O1  C11  C  CR6   0   0.269   2.1205   1.6960   0.4652
 1O1  C12  C  CR6   0  -0.099   1.4265   1.7986  -0.7541
 1O1  C13  C  CR16  0  -0.306   0.0473   2.0004  -0.7359
 1O1  C14  C  CR6   0   0.321  -0.6309   2.0785   0.4631
 1O1  C15  C  CR16  0  -0.266   0.0528   2.0166   1.6657
 1O1  C16  C  CR16  0  -0.249   1.4235   1.8420   1.6603
 1O1  C17  C  C     0   0.579   2.1327   1.6907  -2.0540
 1O1  O18  O  O     0  -0.445   3.3361   1.6250  -2.1805
 1O1  O19  O  OH1   0  -0.566   1.3116   1.6750  -3.0882
 1O1  O20  O  O2    0  -0.503  -1.9930   2.2323   0.4638
 1O1  C21  C  CR6   0   0.382  -2.7623   1.1148   0.4035
 1O1  C22  C  CR16  0  -0.292  -4.1401   1.3165   0.4324
 1O1  C23  C  CR16  0  -0.230  -4.9900   0.2324   0.3748
 1O1  C24  C  CR6   0  -0.084  -4.4877  -1.0661   0.2893
 1O1  C25  C  CR16  0  -0.241  -3.1095  -1.2515   0.2640
 1O1  C26  C  CR16  0  -0.316  -2.2430  -0.1731   0.3204
 1O1  C27  C  C     0   0.522  -5.4462  -2.1893   0.2319
 1O1  C28  C  CH3   0  -0.718  -0.3170  -3.6182  -1.2538
 1O1  O29  O  OH1   0  -0.596  -4.8487  -3.3819   0.1563
 1O1  O30  O  O     0  -0.398  -6.6428  -2.0636   0.2509
 1O1  H1   H  HCR6  0   0.273   3.6596  -1.2229  -1.4566
 1O1  H2   H  HCR6  0   0.240   1.9111  -2.6125  -2.4411
 1O1  H3   H  HCR6  0   0.245  -0.0942  -2.8004   1.3383
 1O1  H4   H  HCR6  0   0.272   1.6287  -1.3749   2.3316
 1O1  H5   H  HNC1  0   0.417   3.9660   1.5565  -0.3705
 1O1  H6   H  HCR6  0   0.278  -0.5102   2.0811  -1.6585
 1O1  H7   H  HCR6  0   0.271  -0.4791   2.1092   2.6031
 1O1  H8   H  HCR6  0   0.280   1.9576   1.8118   2.5981
 1O1  H9   H  HOH1  0   0.469   1.8218   1.6193  -3.9069
 1O1  H10  H  HCR6  0   0.252  -4.5323   2.3222   0.5052
 1O1  H11  H  HCR6  0   0.261  -6.0597   0.3892   0.3979
 1O1  H12  H  HCR6  0   0.247  -2.6921  -2.2471   0.2005
 1O1  H13  H  HCR6  0   0.279  -1.1762  -0.3504   0.2990
 1O1  H14  H  HCH3  0   0.250  -1.0002  -2.9860  -1.8242
 1O1  H15  H  HCH3  0   0.248   0.0902  -4.3575  -1.9427
 1O1  H16  H  HCH3  0   0.238  -0.9053  -4.1468  -0.5051
 1O1  H17  H  HOH1  0   0.454  -5.5344  -4.0615   0.1267

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
 1O1  C28  C3   single    1.498  0.020  1.498
 1O1  C22  C23  aromatic  1.379  0.020  1.379
 1O1  C22  C21  aromatic  1.393  0.020  1.393
 1O1  C23  C24  aromatic  1.395  0.020  1.395
 1O1  C3   C4   aromatic  1.391  0.020  1.391
 1O1  C3   C2   aromatic  1.395  0.020  1.395
 1O1  C4   C5   aromatic  1.387  0.020  1.387
 1O1  O20  C21  single    1.358  0.020  1.358
 1O1  O20  C14  single    1.371  0.020  1.371
 1O1  O30  C27  double    1.203  0.020  1.203
 1O1  C21  C26  aromatic  1.391  0.020  1.391
 1O1  C2   C1   aromatic  1.382  0.020  1.382
 1O1  C24  C27  single    1.478  0.020  1.478
 1O1  C24  C25  aromatic  1.391  0.020  1.391
 1O1  C27  O29  single    1.336  0.020  1.336
 1O1  C14  C13  aromatic  1.380  0.020  1.380
 1O1  C14  C15  aromatic  1.385  0.020  1.385
 1O1  C13  C12  aromatic  1.394  0.020  1.394
 1O1  C26  C25  aromatic  1.385  0.020  1.385
 1O1  C5   C6   aromatic  1.385  0.020  1.385
 1O1  C1   C6   aromatic  1.390  0.020  1.390
 1O1  C15  C16  aromatic  1.382  0.020  1.382
 1O1  O18  C17  double    1.212  0.020  1.212
 1O1  C12  C17  single    1.483  0.020  1.483
 1O1  C12  C11  aromatic  1.407  0.020  1.407
 1O1  C6   S7   single    1.767  0.020  1.767
 1O1  C17  O19  single    1.321  0.020  1.321
 1O1  C16  C11  aromatic  1.391  0.020  1.391
 1O1  C11  N10  single    1.407  0.020  1.407
 1O1  N10  S7   single    1.680  0.020  1.680
 1O1  S7   O8   double    1.450  0.020  1.450
 1O1  S7   O9   double    1.451  0.020  1.451
 1O1  C1   H1   single    0.930  0.020  1.080
 1O1  C2   H2   single    0.930  0.020  1.080
 1O1  C4   H3   single    0.930  0.020  1.080
 1O1  C5   H4   single    0.930  0.020  1.080
 1O1  N10  H5   single    0.890  0.020  1.040
 1O1  C13  H6   single    0.930  0.020  1.080
 1O1  C15  H7   single    0.930  0.020  1.080
 1O1  C16  H8   single    0.930  0.020  1.080
 1O1  O19  H9   single    0.850  0.020  0.980
 1O1  C22  H10  single    0.930  0.020  1.080
 1O1  C23  H11  single    0.930  0.020  1.080
 1O1  C25  H12  single    0.930  0.020  1.080
 1O1  C26  H13  single    0.930  0.020  1.080
 1O1  C28  H14  single    0.970  0.020  1.090
 1O1  C28  H15  single    0.970  0.020  1.090
 1O1  C28  H16  single    0.970  0.020  1.090
 1O1  O29  H17  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
 1O1  H1   C1   C6   121.22  3.000
 1O1  H1   C1   C2   119.67  3.000
 1O1  C6   C1   C2   119.11  3.000
 1O1  H2   C2   C3   119.93  3.000
 1O1  H2   C2   C1   118.92  3.000
 1O1  C3   C2   C1   121.15  3.000
 1O1  C28  C3   C4   121.05  3.000
 1O1  C4   C3   C2   118.50  3.000
 1O1  C28  C3   C2   120.44  3.000
 1O1  H3   C4   C5   118.83  3.000
 1O1  H3   C4   C3   119.95  3.000
 1O1  C5   C4   C3   121.22  3.000
 1O1  H4   C5   C6   121.15  3.000
 1O1  H4   C5   C4   119.84  3.000
 1O1  C6   C5   C4   119.02  3.000
 1O1  S7   C6   C5   119.99  3.000
 1O1  S7   C6   C1   118.84  3.000
 1O1  C5   C6   C1   121.00  3.000
 1O1  N10  S7   O9   104.87  3.000
 1O1  O9   S7   O8   120.12  3.000
 1O1  N10  S7   O8   108.35  3.000
 1O1  O9   S7   C6   110.30  3.000
 1O1  O8   S7   C6   108.26  3.000
 1O1  N10  S7   C6   103.66  3.000
 1O1  H5   N10  C11  112.71  3.000
 1O1  H5   N10  S7   110.41  3.000
 1O1  C11  N10  S7   117.36  3.000
 1O1  C16  C11  C12  119.33  3.000
 1O1  C16  C11  N10  118.59  3.000
 1O1  C12  C11  N10  122.04  3.000
 1O1  C17  C12  C13  119.53  3.000
 1O1  C17  C12  C11  121.30  3.000
 1O1  C13  C12  C11  119.17  3.000
 1O1  H6   C13  C14  118.95  3.000
 1O1  H6   C13  C12  120.66  3.000
 1O1  C14  C13  C12  120.38  3.000
 1O1  O20  C14  C15  119.68  3.000
 1O1  C15  C14  C13  120.63  3.000
 1O1  O20  C14  C13  119.68  3.000
 1O1  H7   C15  C16  120.12  3.000
 1O1  H7   C15  C14  120.40  3.000
 1O1  C16  C15  C14  119.47  3.000
 1O1  H8   C16  C15  119.40  3.000
 1O1  H8   C16  C11  119.69  3.000
 1O1  C15  C16  C11  120.90  3.000
 1O1  O19  C17  O18  122.35  3.000
 1O1  O19  C17  C12  113.03  3.000
 1O1  O18  C17  C12  124.62  3.000
 1O1  H9   O19  C17  109.63  3.000
 1O1  C21  O20  C14  118.07  3.000
 1O1  C26  C21  C22  120.31  3.000
 1O1  C26  C21  O20  123.57  3.000
 1O1  C22  C21  O20  116.12  3.000
 1O1  H10  C22  C23  120.68  3.000
 1O1  H10  C22  C21  119.65  3.000
 1O1  C23  C22  C21  119.67  3.000
 1O1  H11  C23  C24  119.51  3.000
 1O1  H11  C23  C22  119.66  3.000
 1O1  C24  C23  C22  120.84  3.000
 1O1  C27  C24  C25  122.73  3.000
 1O1  C25  C24  C23  118.82  3.000
 1O1  C27  C24  C23  118.45  3.000
 1O1  H12  C25  C26  118.55  3.000
 1O1  H12  C25  C24  120.42  3.000
 1O1  C26  C25  C24  121.04  3.000
 1O1  H13  C26  C25  119.26  3.000
 1O1  H13  C26  C21  121.40  3.000
 1O1  C25  C26  C21  119.33  3.000
 1O1  O30  C27  O29  122.60  3.000
 1O1  O29  C27  C24  112.99  3.000
 1O1  O30  C27  C24  124.40  3.000
 1O1  H16  C28  H15  107.89  3.000
 1O1  H16  C28  H14  107.59  3.000
 1O1  H15  C28  H14  107.25  3.000
 1O1  H16  C28  C3   111.80  3.000
 1O1  H15  C28  C3   111.50  3.000
 1O1  H14  C28  C3   110.61  3.000
 1O1  H17  O29  C27  108.19  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
 1O1  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 1O1  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 1O1  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 1O1  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 1O1  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 1O1  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 1O1  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 1O1  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 1O1  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 1O1  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 1O1  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 1O1  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 1O1  CONST_13  C24  C23  C22  C21    0.00   0.0  0
 1O1  CONST_14  C24  C25  C26  C21    0.00   0.0  0
 1O1  CONST_15  C25  C24  C23  C22    0.00   0.0  0
 1O1  CONST_16  C25  C26  C21  C22    0.00   0.0  0
 1O1  CONST_17  C26  C21  C22  C23    0.00   0.0  0
 1O1  CONST_18  C26  C25  C24  C23    0.00   0.0  0
 1O1  CONST_19  C28  C3   C2   C1   180.00   0.0  0
 1O1  CONST_20  S7   C6   C1   C2   180.00   0.0  0
 1O1  CONST_21  S7   C6   C5   C4   180.00   0.0  0
 1O1  CONST_22  C28  C3   C4   C5   180.00   0.0  0
 1O1  CONST_23  C13  C12  C11  N10  180.00   0.0  0
 1O1  CONST_24  C15  C16  C11  N10  180.00   0.0  0
 1O1  CONST_25  O20  C14  C13  C12  180.00   0.0  0
 1O1  CONST_26  C17  C12  C13  C14  180.00   0.0  0
 1O1  CONST_27  O20  C14  C15  C16  180.00   0.0  0
 1O1  CONST_28  C17  C12  C11  C16  180.00   0.0  0
 1O1  CONST_29  C23  C22  C21  O20  180.00   0.0  0
 1O1  CONST_30  C25  C26  C21  O20  180.00   0.0  0
 1O1  CONST_31  C27  C24  C23  C22  180.00   0.0  0
 1O1  CONST_32  C27  C24  C25  C26  180.00   0.0  0
 1O1  CONST_33  H4   C5   C6   C1   180.00   0.0  0
 1O1  CONST_34  H3   C4   C3   C2   180.00   0.0  0
 1O1  CONST_35  H1   C1   C2   C3   180.00   0.0  0
 1O1  CONST_36  H2   C2   C3   C4   180.00   0.0  0
 1O1  CONST_37  H6   C13  C12  C11  180.00   0.0  0
 1O1  CONST_38  H7   C15  C16  C11  180.00   0.0  0
 1O1  CONST_39  H8   C16  C11  C12  180.00   0.0  0
 1O1  CONST_40  H11  C23  C22  C21  180.00   0.0  0
 1O1  CONST_41  H12  C25  C26  C21  180.00   0.0  0
 1O1  CONST_42  H13  C26  C21  C22  180.00   0.0  0
 1O1  CONST_43  H10  C22  C23  C24  180.00   0.0  0
 1O1  CONST_47  H9   O19  C17  C12  180.00   0.0  0
 1O1  CONST_48  H17  O29  C27  C24  180.00   0.0  0
 1O1  Var_01    C22  C21  O20  C14  178.82  30.0  2
 1O1  Var_02    N10  S7   C6   C1    73.13  30.0  2
 1O1  Var_03    C11  N10  S7   C6    41.18  30.0  1
 1O1  Var_04    O18  C17  C12  C11   -6.56  30.0  2
 1O1  Var_05    O30  C27  C24  C23    0.16  30.0  2
 1O1  Var_06    H14  C28  C3   C2   -77.88  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
 1O1  plan-1  C1   0.020
 1O1  plan-1  C2   0.020
 1O1  plan-1  C3   0.020
 1O1  plan-1  C4   0.020
 1O1  plan-1  C5   0.020
 1O1  plan-1  C6   0.020
 1O1  plan-1  S7   0.020
 1O1  plan-1  C28  0.020
 1O1  plan-1  H1   0.020
 1O1  plan-1  H2   0.020
 1O1  plan-1  H3   0.020
 1O1  plan-1  H4   0.020
 1O1  plan-2  N10  0.020
 1O1  plan-2  C11  0.020
 1O1  plan-2  C12  0.020
 1O1  plan-2  C13  0.020
 1O1  plan-2  C14  0.020
 1O1  plan-2  C15  0.020
 1O1  plan-2  C16  0.020
 1O1  plan-2  C17  0.020
 1O1  plan-2  O20  0.020
 1O1  plan-2  H6   0.020
 1O1  plan-2  H7   0.020
 1O1  plan-2  H8   0.020
 1O1  plan-3  O20  0.020
 1O1  plan-3  C21  0.020
 1O1  plan-3  C22  0.020
 1O1  plan-3  C23  0.020
 1O1  plan-3  C24  0.020
 1O1  plan-3  C25  0.020
 1O1  plan-3  C26  0.020
 1O1  plan-3  C27  0.020
 1O1  plan-3  H10  0.020
 1O1  plan-3  H11  0.020
 1O1  plan-3  H12  0.020
 1O1  plan-3  H13  0.020
 1O1  plan-4  S7   0.020
 1O1  plan-4  N10  0.020
 1O1  plan-4  C11  0.020
 1O1  plan-4  H5   0.020
 1O1  plan-5  C12  0.020
 1O1  plan-5  C17  0.020
 1O1  plan-5  O18  0.020
 1O1  plan-5  O19  0.020
 1O1  plan-5  H9   0.020
 1O1  plan-6  C24  0.020
 1O1  plan-6  C27  0.020
 1O1  plan-6  O29  0.020
 1O1  plan-6  O30  0.020
 1O1  plan-6  H17  0.020

