# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:35:38 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(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
 5O3  5O3  '4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid'  ligand  47  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5O3
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
 5O3  C1   C   C1     0  -0.297  -7.1609  -1.1897  -1.0773
 5O3  C2   C   C      0  -0.033  -7.7889  -0.5047  -0.0553
 5O3  C3   C   C1     0  -0.263  -7.1386   0.4628   0.6956
 5O3  C4   C   C1     0  -0.276  -5.8160   0.7377   0.3857
 5O3  C5   C   C      0   0.263  -5.1527   0.0637  -0.6274
 5O3  C6   C   C      0   0.711  -2.7901   0.0987  -0.0632
 5O3  C7   C   CR6    0   0.400  -0.3591   0.4467   0.1644
 5O3  C8   C   CR16   0  -0.284  -0.0557  -0.5591   1.0856
 5O3  C9   C   CR16   0  -0.240   1.1739  -0.5688   1.7250
 5O3  C10  C   CR16   0  -0.235   2.1326   0.3973   1.4636
 5O3  C11  C   CR6    0  -0.187   1.8269   1.3756   0.5288
 5O3  C12  C   CR6    0   0.248   4.7052   0.6891  -0.7512
 5O3  C13  C   CR16   0  -0.237   5.8626   0.7533   0.0157
 5O3  C14  C   CR16   0  -0.295   6.5462  -0.4122   0.3235
 5O3  C15  C   CR6    0  -0.094   6.1072  -1.6514  -0.1360
 5O3  C16  C   C      0   0.399   6.8720  -2.9253   0.2032
 5O3  C17  C   CR16   0  -0.289   4.9555  -1.6957  -0.9167
 5O3  C18  C   CR16   0  -0.253   4.2506  -0.5406  -1.2150
 5O3  C19  C   CR16   0  -0.339   0.6027   1.4158  -0.1181
 5O3  CL   CL  CL     0  -0.133  -9.4480  -0.8733   0.2968
 5O3  C    C   C      0   0.287  -5.8196  -0.9211  -1.3773
 5O3  N3   N   NC1    0  -0.802   4.0005   1.8820  -1.0663
 5O3  N    N   NH2    0  -0.849  -5.1898  -1.5630  -2.4104
 5O3  O    O   O      0  -0.494  -2.9563  -0.4530   1.0087
 5O3  N1   N   NH1    0  -0.785  -3.8069   0.3577  -0.9334
 5O3  S    S   S      0   1.355   3.0536   2.5821   0.1106
 5O3  O1   O   OS     0  -0.649   2.4066   3.7113  -0.5342
 5O3  O2   O   OS     0  -0.639   3.8938   2.7861   1.2753
 5O3  N2   N   NH1    0  -0.786  -1.5659   0.5176  -0.5265
 5O3  O4   O   O      0  -0.592   7.8912  -2.7906   0.9066
 5O3  O3   O   OC    -1  -0.592   6.4106  -3.9891  -0.2520
 5O3  H1   H   H      0   0.281  -7.6957  -1.9437  -1.6404
 5O3  H2   H   H      0   0.273  -7.6450   0.9913   1.4905
 5O3  H3   H   H      0   0.269  -5.2871   1.5010   0.9420
 5O3  H4   H   HCR6   0   0.283  -0.7678  -1.3387   1.3022
 5O3  H5   H   HCR6   0   0.274   1.3887  -1.3540   2.4371
 5O3  H6   H   HCR6   0   0.282   3.0855   0.3773   1.9729
 5O3  H7   H   HCR6   0   0.258   6.2336   1.7103   0.3559
 5O3  H8   H   HCR6   0   0.247   7.4454  -0.3582   0.9221
 5O3  H9   H   HCR6   0   0.248   4.5980  -2.6475  -1.2857
 5O3  H10  H   HCR6   0   0.257   3.3462  -0.5925  -1.8096
 5O3  H11  H   HCR6   0   0.294   0.3810   2.2002  -0.8312
 5O3  H12  H   HNC1   0   0.418   3.5084   1.8535  -1.9543
 5O3  H13  H   HNH2   0   0.382  -4.1845  -1.6087  -2.3622
 5O3  H14  H   HNH2   0   0.389  -5.6031  -2.4300  -2.7126
 5O3  H15  H   HNH1   0   0.409  -3.6067   0.7939  -1.8215
 5O3  H16  H   HNH1   0   0.414  -1.5608   1.1130  -1.3414

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
 5O3  C13  C14  aromatic  1.386  0.020  1.386
 5O3  C13  C12  aromatic  1.390  0.020  1.390
 5O3  C14  C15  aromatic  1.393  0.020  1.393
 5O3  N3   C12  single    1.421  0.020  1.421
 5O3  N3   S    single    1.665  0.020  1.665
 5O3  C12  C18  aromatic  1.391  0.020  1.391
 5O3  O4   C16  deloc     1.246  0.020  1.246
 5O3  O2   S    double    1.450  0.020  1.450
 5O3  C15  C16  single    1.524  0.020  1.524
 5O3  C15  C17  aromatic  1.392  0.020  1.392
 5O3  S    O1   double    1.452  0.020  1.452
 5O3  S    C11  single    1.771  0.020  1.771
 5O3  C16  O3   deloc     1.246  0.020  1.246
 5O3  C18  C17  aromatic  1.386  0.020  1.386
 5O3  C10  C11  aromatic  1.387  0.020  1.387
 5O3  C10  C9   aromatic  1.386  0.020  1.386
 5O3  C11  C19  aromatic  1.385  0.020  1.385
 5O3  C9   C8   aromatic  1.386  0.020  1.386
 5O3  C19  C7   aromatic  1.394  0.020  1.394
 5O3  C8   C7   aromatic  1.397  0.020  1.397
 5O3  C7   N2   single    1.392  0.020  1.392
 5O3  O    C6   double    1.217  0.020  1.217
 5O3  N2   C6   single    1.374  0.020  1.374
 5O3  C6   N1   single    1.363  0.020  1.363
 5O3  N1   C5   single    1.411  0.020  1.411
 5O3  C4   C5   aromatic  1.386  0.020  1.386
 5O3  C4   C3   aromatic  1.386  0.020  1.386
 5O3  C5   C    aromatic  1.406  0.020  1.406
 5O3  C3   C2   aromatic  1.387  0.020  1.387
 5O3  C    N    single    1.370  0.020  1.370
 5O3  C    C1   aromatic  1.400  0.020  1.400
 5O3  C2   C1   aromatic  1.381  0.020  1.381
 5O3  C2   CL   single    1.736  0.020  1.736
 5O3  C1   H1   single    0.930  0.020  1.080
 5O3  C3   H2   single    0.930  0.020  1.080
 5O3  C4   H3   single    0.930  0.020  1.080
 5O3  C8   H4   single    0.930  0.020  1.080
 5O3  C9   H5   single    0.930  0.020  1.080
 5O3  C10  H6   single    0.930  0.020  1.080
 5O3  C13  H7   single    0.930  0.020  1.080
 5O3  C14  H8   single    0.930  0.020  1.080
 5O3  C17  H9   single    0.930  0.020  1.080
 5O3  C18  H10  single    0.930  0.020  1.080
 5O3  C19  H11  single    0.930  0.020  1.080
 5O3  N3   H12  single    0.890  0.020  1.040
 5O3  N    H13  single    0.890  0.020  1.040
 5O3  N    H14  single    0.890  0.020  1.040
 5O3  N1   H15  single    0.860  0.020  1.020
 5O3  N2   H16  single    0.860  0.020  1.020

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
 5O3  H1   C1   C    119.70  3.000
 5O3  H1   C1   C2   120.38  3.000
 5O3  C    C1   C2   119.92  3.000
 5O3  CL   C2   C3   119.12  3.000
 5O3  CL   C2   C1   118.64  3.000
 5O3  C3   C2   C1   122.24  3.000
 5O3  H2   C3   C4   120.98  3.000
 5O3  H2   C3   C2   121.32  3.000
 5O3  C4   C3   C2   117.70  3.000
 5O3  H3   C4   C5   119.00  3.000
 5O3  H3   C4   C3   119.42  3.000
 5O3  C5   C4   C3   121.58  3.000
 5O3  N1   C5   C    118.86  3.000
 5O3  C    C5   C4   120.23  3.000
 5O3  N1   C5   C4   120.91  3.000
 5O3  N2   C6   N1   113.04  3.000
 5O3  N1   C6   O    123.13  3.000
 5O3  N2   C6   O    123.83  3.000
 5O3  N2   C7   C19  117.51  3.000
 5O3  N2   C7   C8   123.50  3.000
 5O3  C19  C7   C8   118.96  3.000
 5O3  H4   C8   C9   119.23  3.000
 5O3  H4   C8   C7   120.65  3.000
 5O3  C9   C8   C7   120.12  3.000
 5O3  H5   C9   C10  119.53  3.000
 5O3  H5   C9   C8   119.02  3.000
 5O3  C10  C9   C8   121.45  3.000
 5O3  H6   C10  C11  121.67  3.000
 5O3  H6   C10  C9   120.54  3.000
 5O3  C11  C10  C9   117.79  3.000
 5O3  S    C11  C19  118.83  3.000
 5O3  C19  C11  C10  122.00  3.000
 5O3  S    C11  C10  119.14  3.000
 5O3  N3   C12  C18  120.42  3.000
 5O3  C18  C12  C13  119.81  3.000
 5O3  N3   C12  C13  119.78  3.000
 5O3  H7   C13  C14  120.34  3.000
 5O3  H7   C13  C12  120.02  3.000
 5O3  C14  C13  C12  119.63  3.000
 5O3  H8   C14  C15  119.28  3.000
 5O3  H8   C14  C13  119.41  3.000
 5O3  C15  C14  C13  121.30  3.000
 5O3  C17  C15  C16  120.89  3.000
 5O3  C17  C15  C14  118.31  3.000
 5O3  C16  C15  C14  120.81  3.000
 5O3  O3   C16  O4   126.99  3.000
 5O3  O3   C16  C15  116.53  3.000
 5O3  O4   C16  C15  116.48  3.000
 5O3  H9   C17  C18  119.47  3.000
 5O3  H9   C17  C15  119.53  3.000
 5O3  C18  C17  C15  121.00  3.000
 5O3  H10  C18  C17  120.18  3.000
 5O3  H10  C18  C12  119.88  3.000
 5O3  C17  C18  C12  119.94  3.000
 5O3  H11  C19  C11  120.63  3.000
 5O3  H11  C19  C7   119.71  3.000
 5O3  C11  C19  C7   119.66  3.000
 5O3  N    C    C5   120.83  3.000
 5O3  N    C    C1   120.80  3.000
 5O3  C5   C    C1   118.32  3.000
 5O3  H12  N3   S    110.75  3.000
 5O3  H12  N3   C12  114.25  3.000
 5O3  S    N3   C12  118.58  3.000
 5O3  H14  N    H13  112.64  3.000
 5O3  H14  N    C    116.18  3.000
 5O3  H13  N    C    116.36  3.000
 5O3  H15  N1   C6   119.72  3.000
 5O3  H15  N1   C5   118.03  3.000
 5O3  C6   N1   C5   122.23  3.000
 5O3  O2   S    O1   120.34  3.000
 5O3  O1   S    N3   105.46  3.000
 5O3  O2   S    N3   107.30  3.000
 5O3  O1   S    C11  109.02  3.000
 5O3  O2   S    C11  107.91  3.000
 5O3  N3   S    C11  105.93  3.000
 5O3  H16  N2   C7   115.24  3.000
 5O3  H16  N2   C6   117.16  3.000
 5O3  C7   N2   C6   126.11  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
 5O3  CONST_01  C4   C5   C    C1     0.00   0.0  0
 5O3  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 5O3  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 5O3  CONST_04  C5   C    C1   C2     0.00   0.0  0
 5O3  CONST_05  C    C5   C4   C3     0.00   0.0  0
 5O3  CONST_06  C    C1   C2   C3     0.00   0.0  0
 5O3  CONST_07  C10  C11  C19  C7     0.00   0.0  0
 5O3  CONST_08  C10  C9   C8   C7     0.00   0.0  0
 5O3  CONST_09  C11  C10  C9   C8     0.00   0.0  0
 5O3  CONST_10  C11  C19  C7   C8     0.00   0.0  0
 5O3  CONST_11  C19  C11  C10  C9     0.00   0.0  0
 5O3  CONST_12  C19  C7   C8   C9     0.00   0.0  0
 5O3  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 5O3  CONST_14  C15  C17  C18  C12    0.00   0.0  0
 5O3  CONST_15  C17  C15  C14  C13    0.00   0.0  0
 5O3  CONST_16  C17  C18  C12  C13    0.00   0.0  0
 5O3  CONST_17  C18  C12  C13  C14    0.00   0.0  0
 5O3  CONST_18  C18  C17  C15  C14    0.00   0.0  0
 5O3  CONST_19  N1   C5   C    C1   180.00   0.0  0
 5O3  CONST_20  N    C    C1   C2   180.00   0.0  0
 5O3  CONST_21  N1   C5   C4   C3   180.00   0.0  0
 5O3  CONST_22  N    C    C5   C4   180.00   0.0  0
 5O3  CONST_23  CL   C2   C3   C4   180.00   0.0  0
 5O3  CONST_24  S    C11  C19  C7   180.00   0.0  0
 5O3  CONST_25  S    C11  C10  C9   180.00   0.0  0
 5O3  CONST_26  N2   C7   C8   C9   180.00   0.0  0
 5O3  CONST_27  N2   C7   C19  C11  180.00   0.0  0
 5O3  CONST_28  C16  C15  C14  C13  180.00   0.0  0
 5O3  CONST_29  N3   C12  C13  C14  180.00   0.0  0
 5O3  CONST_30  C18  C17  C15  C16  180.00   0.0  0
 5O3  CONST_31  N3   C12  C18  C17  180.00   0.0  0
 5O3  CONST_32  C    C1   C2   CL   180.00   0.0  0
 5O3  CONST_33  H2   C3   C2   C1   180.00   0.0  0
 5O3  CONST_34  H3   C4   C3   C2   180.00   0.0  0
 5O3  CONST_35  H1   C1   C2   C3   180.00   0.0  0
 5O3  CONST_36  H5   C9   C8   C7   180.00   0.0  0
 5O3  CONST_37  H6   C10  C9   C8   180.00   0.0  0
 5O3  CONST_38  H11  C19  C7   C8   180.00   0.0  0
 5O3  CONST_39  H4   C8   C9   C10  180.00   0.0  0
 5O3  CONST_40  H8   C14  C13  C12  180.00   0.0  0
 5O3  CONST_41  H9   C17  C18  C12  180.00   0.0  0
 5O3  CONST_42  H10  C18  C12  C13  180.00   0.0  0
 5O3  CONST_43  H7   C13  C14  C15  180.00   0.0  0
 5O3  CONST_55  O    C6   N1   C5     0.00   0.0  0
 5O3  CONST_56  O    C6   N2   C7     0.00   0.0  0
 5O3  CONST_57  N2   C6   N1   C5   180.00   0.0  0
 5O3  CONST_58  N1   C6   N2   C7   180.00   0.0  0
 5O3  Var_01    N3   S    C11  C10   84.59  30.0  2
 5O3  Var_02    C12  N3   S    C11  -60.79  30.0  1
 5O3  Var_03    O4   C16  C15  C14    0.22  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
 5O3  plan-1  C1   0.020
 5O3  plan-1  C2   0.020
 5O3  plan-1  C3   0.020
 5O3  plan-1  C4   0.020
 5O3  plan-1  C5   0.020
 5O3  plan-1  CL   0.020
 5O3  plan-1  C    0.020
 5O3  plan-1  N    0.020
 5O3  plan-1  N1   0.020
 5O3  plan-1  H1   0.020
 5O3  plan-1  H2   0.020
 5O3  plan-1  H3   0.020
 5O3  plan-2  C15  0.020
 5O3  plan-2  C16  0.020
 5O3  plan-2  O4   0.020
 5O3  plan-2  O3   0.020
 5O3  plan-3  C7   0.020
 5O3  plan-3  C8   0.020
 5O3  plan-3  C9   0.020
 5O3  plan-3  C10  0.020
 5O3  plan-3  C11  0.020
 5O3  plan-3  C19  0.020
 5O3  plan-3  S    0.020
 5O3  plan-3  N2   0.020
 5O3  plan-3  H4   0.020
 5O3  plan-3  H5   0.020
 5O3  plan-3  H6   0.020
 5O3  plan-3  H11  0.020
 5O3  plan-4  C12  0.020
 5O3  plan-4  C13  0.020
 5O3  plan-4  C14  0.020
 5O3  plan-4  C15  0.020
 5O3  plan-4  C16  0.020
 5O3  plan-4  C17  0.020
 5O3  plan-4  C18  0.020
 5O3  plan-4  N3   0.020
 5O3  plan-4  H7   0.020
 5O3  plan-4  H8   0.020
 5O3  plan-4  H9   0.020
 5O3  plan-4  H10  0.020
 5O3  plan-5  C5   0.020
 5O3  plan-5  C6   0.020
 5O3  plan-5  C7   0.020
 5O3  plan-5  O    0.020
 5O3  plan-5  N1   0.020
 5O3  plan-5  N2   0.020
 5O3  plan-5  H15  0.020
 5O3  plan-5  H16  0.020
 5O3  plan-6  C12  0.020
 5O3  plan-6  N3   0.020
 5O3  plan-6  S    0.020
 5O3  plan-6  H12  0.020
 5O3  plan-7  C    0.020
 5O3  plan-7  N    0.020
 5O3  plan-7  H13  0.020
 5O3  plan-7  H14  0.020

