# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:20:56 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  48  31  .  2021-08-05  2021-08-05  
;
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   CR16  0  -0.298  -6.3521  -1.8201  -1.1975
 5O3  C2   C   CR6   0  -0.032  -7.2375  -1.0934  -0.4254
 5O3  C3   C   CR16  0  -0.263  -6.8646   0.0716   0.2273
 5O3  C4   C   CR16  0  -0.279  -5.5571   0.5063   0.0755
 5O3  C5   C   CR6   0   0.266  -4.6418  -0.2014  -0.6871
 5O3  C6   C   C     0   0.722  -2.4335   0.3026   0.1953
 5O3  C7   C   CR6   0   0.407  -0.0850   0.9669   0.6337
 5O3  C8   C   CR16  0  -0.294   0.0900   0.3639   1.8846
 5O3  C9   C   CR16  0  -0.235   1.2515   0.5830   2.6060
 5O3  C10  C   CR16  0  -0.249   2.2727   1.3841   2.1169
 5O3  C11  C   CR6   0  -0.185   2.0893   1.9663   0.8739
 5O3  C12  C   CR6   0   0.355   4.3551   0.6647  -0.8662
 5O3  C13  C   CR16  0  -0.283   5.0278   0.2113   0.2680
 5O3  C14  C   CR16  0  -0.248   5.3339  -1.1309   0.3898
 5O3  C15  C   CR6   0  -0.091   5.0035  -2.0405  -0.6116
 5O3  C16  C   C     0   0.531   5.3617  -3.4635  -0.4231
 5O3  C17  C   CR16  0  -0.252   4.3493  -1.5758  -1.7520
 5O3  C18  C   CR16  0  -0.302   4.0203  -0.2397  -1.8734
 5O3  C19  C   CR16  0  -0.339   0.9341   1.7762   0.1325
 5O3  CL   CL  CL    0  -0.133  -8.8691  -1.6645  -0.2714
 5O3  C    C   CR6   0   0.288  -5.0276  -1.3880  -1.3351
 5O3  N3   N   NC1   0  -0.836   4.0176   2.0121  -1.0447
 5O3  N    N   NH2   0  -0.850  -4.1448  -2.0743  -2.1266
 5O3  O    O   O     0  -0.493  -2.7162  -0.0544   1.3241
 5O3  N1   N   NH1   0  -0.786  -3.3170   0.2575  -0.8419
 5O3  S    S   S     0   1.370   3.3722   2.9582   0.1668
 5O3  O1   O   OS    0  -0.641   2.7908   4.0928  -0.5261
 5O3  O2   O   OS    0  -0.631   4.3901   3.1742   1.1771
 5O3  N2   N   NH1   0  -0.791  -1.2033   0.7913  -0.1715
 5O3  O4   O   O     0  -0.441   5.9110  -3.8950   0.5632
 5O3  O3   O   OH1   0  -0.595   5.0161  -4.2263  -1.4517
 5O3  H1   H   HCR6  0   0.282  -6.6710  -2.7320  -1.6859
 5O3  H2   H   HCR6  0   0.273  -7.5679   0.6288   0.8291
 5O3  H3   H   HCR6  0   0.270  -5.2438   1.4250   0.5542
 5O3  H4   H   HCR6  0   0.292  -0.6707  -0.2770   2.2974
 5O3  H5   H   HCR6  0   0.276   1.3655   0.1090   3.5714
 5O3  H6   H   HCR6  0   0.285   3.1723   1.5405   2.6937
 5O3  H7   H   HCR6  0   0.290   5.3314   0.8928   1.0489
 5O3  H8   H   HCR6  0   0.272   5.8516  -1.4691   1.2772
 5O3  H9   H   HCR6  0   0.274   4.0765  -2.2498  -2.5518
 5O3  H10  H   HCR6  0   0.281   3.4952   0.1053  -2.7554
 5O3  H11  H   HCR6  0   0.299   0.8103   2.2539  -0.8324
 5O3  H12  H   HNC1  0   0.431   3.6179   2.2383  -1.9484
 5O3  H13  H   HNH2  0   0.382  -3.1672  -1.9664  -1.9077
 5O3  H14  H   HNH2  0   0.389  -4.3892  -3.0277  -2.3396
 5O3  H15  H   HNH1  0   0.409  -3.0166   0.5233  -1.7681
 5O3  H16  H   HNH1  0   0.417  -1.1133   1.1520  -1.1097
 5O3  H17  H   HOH1  0   0.488   5.2652  -5.1462  -1.2788

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  1.382  0.020  1.382
 5O3  C13  C12  aromatic  1.394  0.020  1.394
 5O3  C14  C15  aromatic  1.393  0.020  1.393
 5O3  N3   C12  single    1.400  0.020  1.400
 5O3  N3   S    single    1.667  0.020  1.667
 5O3  C12  C18  aromatic  1.395  0.020  1.395
 5O3  O4   C16  double    1.209  0.020  1.209
 5O3  O2   S    double    1.450  0.020  1.450
 5O3  C15  C16  single    1.479  0.020  1.479
 5O3  C15  C17  aromatic  1.394  0.020  1.394
 5O3  S    O1   double    1.451  0.020  1.451
 5O3  S    C11  single    1.769  0.020  1.769
 5O3  C16  O3   single    1.326  0.020  1.326
 5O3  C18  C17  aromatic  1.381  0.020  1.381
 5O3  C10  C11  aromatic  1.385  0.020  1.385
 5O3  C10  C9   aromatic  1.387  0.020  1.387
 5O3  C11  C19  aromatic  1.386  0.020  1.386
 5O3  C9   C8   aromatic  1.385  0.020  1.385
 5O3  C19  C7   aromatic  1.395  0.020  1.395
 5O3  C8   C7   aromatic  1.400  0.020  1.400
 5O3  C7   N2   single    1.389  0.020  1.389
 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  1.386  0.020  1.386
 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
 5O3  O3   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
 5O3  H1   C1   C    119.63  3.000
 5O3  H1   C1   C2   120.44  3.000
 5O3  C    C1   C2   119.93  3.000
 5O3  CL   C2   C3   119.18  3.000
 5O3  CL   C2   C1   118.62  3.000
 5O3  C3   C2   C1   122.20  3.000
 5O3  H2   C3   C4   120.88  3.000
 5O3  H2   C3   C2   121.37  3.000
 5O3  C4   C3   C2   117.75  3.000
 5O3  H3   C4   C5   119.06  3.000
 5O3  H3   C4   C3   119.39  3.000
 5O3  C5   C4   C3   121.54  3.000
 5O3  N1   C5   C    118.80  3.000
 5O3  C    C5   C4   120.23  3.000
 5O3  N1   C5   C4   120.97  3.000
 5O3  N2   C6   N1   112.90  3.000
 5O3  N1   C6   O    123.05  3.000
 5O3  N2   C6   O    124.05  3.000
 5O3  N2   C7   C19  116.96  3.000
 5O3  N2   C7   C8   124.35  3.000
 5O3  C19  C7   C8   118.67  3.000
 5O3  H4   C8   C9   119.14  3.000
 5O3  H4   C8   C7   120.71  3.000
 5O3  C9   C8   C7   120.15  3.000
 5O3  H5   C9   C10  119.36  3.000
 5O3  H5   C9   C8   118.95  3.000
 5O3  C10  C9   C8   121.68  3.000
 5O3  H6   C10  C11  121.92  3.000
 5O3  H6   C10  C9   120.57  3.000
 5O3  C11  C10  C9   117.51  3.000
 5O3  S    C11  C19  117.88  3.000
 5O3  C19  C11  C10  122.21  3.000
 5O3  S    C11  C10  119.90  3.000
 5O3  N3   C12  C18  118.30  3.000
 5O3  C18  C12  C13  119.50  3.000
 5O3  N3   C12  C13  122.19  3.000
 5O3  H7   C13  C14  119.13  3.000
 5O3  H7   C13  C12  121.24  3.000
 5O3  C14  C13  C12  119.62  3.000
 5O3  H8   C14  C15  119.95  3.000
 5O3  H8   C14  C13  118.81  3.000
 5O3  C15  C14  C13  121.23  3.000
 5O3  C17  C15  C16  122.57  3.000
 5O3  C17  C15  C14  118.80  3.000
 5O3  C16  C15  C14  118.63  3.000
 5O3  O3   C16  O4   123.08  3.000
 5O3  O3   C16  C15  113.04  3.000
 5O3  O4   C16  C15  123.88  3.000
 5O3  H9   C17  C18  118.55  3.000
 5O3  H9   C17  C15  121.05  3.000
 5O3  C18  C17  C15  120.40  3.000
 5O3  H10  C18  C17  119.69  3.000
 5O3  H10  C18  C12  119.87  3.000
 5O3  C17  C18  C12  120.44  3.000
 5O3  H11  C19  C11  120.74  3.000
 5O3  H11  C19  C7   119.49  3.000
 5O3  C11  C19  C7   119.77  3.000
 5O3  N    C    C5   120.81  3.000
 5O3  N    C    C1   120.78  3.000
 5O3  C5   C    C1   118.35  3.000
 5O3  H12  N3   S    111.62  3.000
 5O3  H12  N3   C12  115.05  3.000
 5O3  S    N3   C12  123.14  3.000
 5O3  H14  N    H13  112.51  3.000
 5O3  H14  N    C    116.11  3.000
 5O3  H13  N    C    116.49  3.000
 5O3  H15  N1   C6   119.78  3.000
 5O3  H15  N1   C5   117.77  3.000
 5O3  C6   N1   C5   122.41  3.000
 5O3  O2   S    O1   119.83  3.000
 5O3  O1   S    N3   104.59  3.000
 5O3  O2   S    N3   108.61  3.000
 5O3  O1   S    C11  109.79  3.000
 5O3  O2   S    C11  108.30  3.000
 5O3  N3   S    C11  104.66  3.000
 5O3  H16  N2   C7   114.95  3.000
 5O3  H16  N2   C6   117.08  3.000
 5O3  C7   N2   C6   127.68  3.000
 5O3  H17  O3   C16  109.93  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_53  H16  N2   C7   C8   180.00   0.0  0
 5O3  CONST_54  H12  N3   C12  C13  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  CONST_59  H17  O3   C16  C15  180.00   0.0  0
 5O3  Var_01    N3   S    C11  C10  106.36  30.0  1
 5O3  Var_02    C12  N3   S    C11  -46.86  30.0  2
 5O3  Var_03    O4   C16  C15  C14    1.14  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-2  H17  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

