# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:57:40 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  45  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  -0.214   2.7679  -1.5392  -0.9137
 1O1  C2   C  CR16   0  -0.282   1.7682  -2.3431  -1.4290
 1O1  C3   C  CR6    0   0.112   0.7473  -2.8376  -0.6150
 1O1  C4   C  CR16   0  -0.298   0.7636  -2.5163   0.7390
 1O1  C5   C  CR16   0  -0.206   1.7567  -1.7080   1.2735
 1O1  C6   C  CR6    0  -0.218   2.7551  -1.2274   0.4414
 1O1  S7   S  S      0   1.350   3.9631  -0.0929   1.0623
 1O1  O8   O  OS     0  -0.653   3.8404  -0.0522   2.5114
 1O1  O9   O  OS     0  -0.663   5.2623  -0.3881   0.4767
 1O1  N10  N  NC1    0  -0.816   3.5195   1.3794   0.4363
 1O1  C11  C  CR6    0   0.230   2.1365   1.6795   0.4320
 1O1  C12  C  CR6    0  -0.145   1.4738   1.8364  -0.7947
 1O1  C13  C  CR16   0  -0.354   0.0978   2.0375  -0.7810
 1O1  C14  C  CR6    0   0.310  -0.6000   2.0763   0.4108
 1O1  C15  C  CR16   0  -0.302   0.0639   1.9770   1.6229
 1O1  C16  C  CR16   0  -0.266   1.4347   1.7900   1.6291
 1O1  C17  C  C      0   0.480   2.1914   1.7942  -2.1390
 1O1  O18  O  O      0  -0.602   3.4462   1.6667  -2.1126
 1O1  O19  O  OC    -1  -0.549   1.4995   1.9028  -3.1559
 1O1  O20  O  O2     0  -0.516  -1.9670   2.2151   0.3927
 1O1  C21  C  C      0   0.358  -2.7167   1.0758   0.4273
 1O1  C22  C  C1     0  -0.320  -4.0975   1.2439   0.4821
 1O1  C23  C  C1     0  -0.283  -4.9222   0.1327   0.5186
 1O1  C24  C  C      0  -0.111  -4.4031  -1.1612   0.5034
 1O1  C25  C  C1     0  -0.286  -3.0213  -1.3032   0.4455
 1O1  C26  C  C1     0  -0.334  -2.1732  -0.2048   0.4066
 1O1  C27  C  C      0   0.392  -5.3156  -2.3758   0.5500
 1O1  C28  C  CH3    0  -0.732  -0.3516  -3.6725  -1.1988
 1O1  O29  O  OC    -1  -0.594  -4.7622  -3.4923   0.5201
 1O1  O30  O  O      0  -0.598  -6.5408  -2.1524   0.6148
 1O1  H1   H  HCR6   0   0.279   3.5395  -1.1555  -1.5679
 1O1  H2   H  HCR6   0   0.262   1.7777  -2.5866  -2.4842
 1O1  H3   H  HCR6   0   0.265  -0.0139  -2.8982   1.3897
 1O1  H4   H  HCR6   0   0.278   1.7427  -1.4610   2.3258
 1O1  H5   H  HNC1   0   0.420   3.8418   1.4711  -0.5617
 1O1  H6   H  HCR6   0   0.268  -0.4325   2.1383  -1.7191
 1O1  H7   H  HCR6   0   0.276  -0.4841   2.0371   2.5548
 1O1  H8   H  HCR6   0   0.274   1.9572   1.7156   2.5721
 1O1  H10  H  H      0   0.260  -4.5160   2.2429   0.4973
 1O1  H11  H  H      0   0.245  -5.9942   0.2722   0.5619
 1O1  H12  H  H      0   0.246  -2.5931  -2.2975   0.4311
 1O1  H13  H  H      0   0.277  -1.1030  -0.3601   0.3612
 1O1  H14  H  HCH3   0   0.256  -1.0527  -3.0474  -1.7554
 1O1  H15  H  HCH3   0   0.257   0.0387  -4.4155  -1.8941
 1O1  H16  H  HCH3   0   0.249  -0.9166  -4.1930  -0.4271

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  1.384  0.020  1.384
 1O1  C22  C21  aromatic  1.392  0.020  1.392
 1O1  C23  C24  aromatic  1.394  0.020  1.394
 1O1  C3   C4   aromatic  1.392  0.020  1.392
 1O1  C3   C2   aromatic  1.396  0.020  1.396
 1O1  C4   C5   aromatic  1.388  0.020  1.388
 1O1  O20  C21  single    1.364  0.020  1.364
 1O1  O20  C14  single    1.374  0.020  1.374
 1O1  O30  C27  deloc     1.247  0.020  1.247
 1O1  C21  C26  aromatic  1.391  0.020  1.391
 1O1  C2   C1   aromatic  1.382  0.020  1.382
 1O1  C24  C27  single    1.520  0.020  1.520
 1O1  C24  C25  aromatic  1.390  0.020  1.390
 1O1  C27  O29  deloc     1.246  0.020  1.246
 1O1  C14  C13  aromatic  1.382  0.020  1.382
 1O1  C14  C15  aromatic  1.386  0.020  1.386
 1O1  C13  C12  aromatic  1.391  0.020  1.391
 1O1  C26  C25  aromatic  1.388  0.020  1.388
 1O1  C5   C6   aromatic  1.386  0.020  1.386
 1O1  C1   C6   aromatic  1.390  0.020  1.390
 1O1  C15  C16  aromatic  1.383  0.020  1.383
 1O1  O18  C17  deloc     1.262  0.020  1.262
 1O1  C12  C17  single    1.524  0.020  1.524
 1O1  C12  C11  aromatic  1.403  0.020  1.403
 1O1  C6   S7   single    1.770  0.020  1.770
 1O1  C17  O19  deloc     1.235  0.020  1.235
 1O1  C16  C11  aromatic  1.392  0.020  1.392
 1O1  C11  N10  single    1.415  0.020  1.415
 1O1  N10  S7   single    1.660  0.020  1.660
 1O1  S7   O8   double    1.455  0.020  1.455
 1O1  S7   O9   double    1.455  0.020  1.455
 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  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

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   121.08  3.000
 1O1  H1   C1   C2   119.77  3.000
 1O1  C6   C1   C2   119.14  3.000
 1O1  H2   C2   C3   119.66  3.000
 1O1  H2   C2   C1   119.18  3.000
 1O1  C3   C2   C1   121.16  3.000
 1O1  C28  C3   C4   121.08  3.000
 1O1  C4   C3   C2   118.48  3.000
 1O1  C28  C3   C2   120.42  3.000
 1O1  H3   C4   C5   119.18  3.000
 1O1  H3   C4   C3   119.64  3.000
 1O1  C5   C4   C3   121.17  3.000
 1O1  H4   C5   C6   120.97  3.000
 1O1  H4   C5   C4   119.92  3.000
 1O1  C6   C5   C4   119.10  3.000
 1O1  S7   C6   C5   120.23  3.000
 1O1  S7   C6   C1   118.65  3.000
 1O1  C5   C6   C1   120.93  3.000
 1O1  N10  S7   O9   105.47  3.000
 1O1  O9   S7   O8   118.80  3.000
 1O1  N10  S7   O8   109.16  3.000
 1O1  O9   S7   C6   109.76  3.000
 1O1  O8   S7   C6   108.05  3.000
 1O1  N10  S7   C6   104.70  3.000
 1O1  H5   N10  C11  106.13  3.000
 1O1  H5   N10  S7   110.66  3.000
 1O1  C11  N10  S7   116.77  3.000
 1O1  C16  C11  C12  120.32  3.000
 1O1  C16  C11  N10  120.45  3.000
 1O1  C12  C11  N10  119.21  3.000
 1O1  C17  C12  C13  118.58  3.000
 1O1  C17  C12  C11  123.06  3.000
 1O1  C13  C12  C11  118.36  3.000
 1O1  H6   C13  C14  119.84  3.000
 1O1  H6   C13  C12  119.33  3.000
 1O1  C14  C13  C12  120.81  3.000
 1O1  O20  C14  C15  119.70  3.000
 1O1  C15  C14  C13  120.70  3.000
 1O1  O20  C14  C13  119.60  3.000
 1O1  H7   C15  C16  120.34  3.000
 1O1  H7   C15  C14  120.43  3.000
 1O1  C16  C15  C14  119.24  3.000
 1O1  H8   C16  C15  119.50  3.000
 1O1  H8   C16  C11  120.08  3.000
 1O1  C15  C16  C11  120.42  3.000
 1O1  O19  C17  O18  125.69  3.000
 1O1  O19  C17  C12  117.39  3.000
 1O1  O18  C17  C12  116.91  3.000
 1O1  C21  O20  C14  117.51  3.000
 1O1  C26  C21  C22  119.94  3.000
 1O1  C26  C21  O20  123.62  3.000
 1O1  C22  C21  O20  116.43  3.000
 1O1  H10  C22  C23  120.65  3.000
 1O1  H10  C22  C21  119.68  3.000
 1O1  C23  C22  C21  119.67  3.000
 1O1  H11  C23  C24  119.28  3.000
 1O1  H11  C23  C22  119.20  3.000
 1O1  C24  C23  C22  121.52  3.000
 1O1  C27  C24  C25  121.09  3.000
 1O1  C25  C24  C23  117.73  3.000
 1O1  C27  C24  C23  121.18  3.000
 1O1  H12  C25  C26  118.99  3.000
 1O1  H12  C25  C24  119.17  3.000
 1O1  C26  C25  C24  121.84  3.000
 1O1  H13  C26  C25  119.45  3.000
 1O1  H13  C26  C21  121.26  3.000
 1O1  C25  C26  C21  119.29  3.000
 1O1  O30  C27  O29  126.72  3.000
 1O1  O29  C27  C24  116.65  3.000
 1O1  O30  C27  C24  116.63  3.000
 1O1  H16  C28  H15  108.18  3.000
 1O1  H16  C28  H14  107.56  3.000
 1O1  H15  C28  H14  107.16  3.000
 1O1  H16  C28  C3   111.76  3.000
 1O1  H15  C28  C3   111.46  3.000
 1O1  H14  C28  C3   110.52  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_46  H5   N10  C11  C12    0.00   0.0  0
 1O1  Var_01    C22  C21  O20  C14  176.60  30.0  2
 1O1  Var_02    N10  S7   C6   C1    70.18  30.0  2
 1O1  Var_03    C11  N10  S7   C6    41.53  30.0  1
 1O1  Var_04    O18  C17  C12  C11   -3.01  30.0  2
 1O1  Var_05    O30  C27  C24  C23   -0.66  30.0  2
 1O1  Var_06    H14  C28  C3   C2   -75.08  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-6  C24  0.020
 1O1  plan-6  C27  0.020
 1O1  plan-6  O29  0.020
 1O1  plan-6  O30  0.020

