# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 14:57:08 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3ccc(cc3)[S](N)(=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
 KJD  KJD  4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide  ligand  39  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KJD
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
 KJD  C4   C  CR6   0  -0.002  -0.4832  -1.4171  -0.0432
 KJD  C14  C  CR16  0  -0.216  -4.1963  -1.0156  -0.5492
 KJD  C5   C  CR16  0  -0.239   0.6446  -0.5918  -0.0197
 KJD  C6   C  CR6   0   0.043   3.0923  -0.2164  -0.0554
 KJD  C11  C  CR6   0   0.496   5.1673   0.5038   0.9058
 KJD  C7   C  CR6   0   0.107  -1.8470  -0.8766   0.0254
 KJD  C8   C  CR16  0  -0.467   3.1684   0.8461  -0.9520
 KJD  C9   C  CR6   0   0.480   4.2400   1.7100  -0.8946
 KJD  C10  C  CR6   0   0.067   5.2714   1.5766   0.0263
 KJD  C12  C  CR16  0  -0.468   4.1129  -0.3812   0.8820
 KJD  C13  C  CR16  0  -0.308  -2.9106  -1.5211  -0.6141
 KJD  N1   N  N     0  -0.445   0.9745  -3.3161  -0.1840
 KJD  C3   C  CR16  0  -0.102  -0.2336  -2.7821  -0.1160
 KJD  N3   N  NC2   0  -0.879  -6.2795   1.7206  -1.1718
 KJD  C1   C  CR6   0  -0.035   1.9201  -1.1138  -0.0751
 KJD  C2   C  CR6   0   0.417   2.0433  -2.5215  -0.1757
 KJD  C15  C  CR6   0  -0.227  -4.4317   0.1603   0.1522
 KJD  C16  C  CR16  0  -0.214  -3.3947   0.8214   0.7956
 KJD  C17  C  CR16  0  -0.312  -2.1152   0.2983   0.7325
 KJD  F1   F  F     0  -0.315   4.3189   2.7323  -1.7630
 KJD  O1   O  OH1   0  -0.612   6.3289   2.3940   0.1144
 KJD  F2   F  F     0  -0.307   6.1404   0.3533   1.8128
 KJD  S1   S  S     0   1.362  -6.0678   0.8363   0.1978
 KJD  O2   O  OS    0  -0.657  -6.1324   1.7759   1.3045
 KJD  O3   O  OS    0  -0.658  -7.0123  -0.2655   0.1199
 KJD  H1   H  HCR6  0   0.286  -4.9994  -1.5364  -1.0535
 KJD  H2   H  HCR6  0   0.267   0.5277   0.4840   0.0403
 KJD  H3   H  HCR6  0   0.287   2.4045   0.9986  -1.7033
 KJD  H4   H  HCR6  0   0.290   4.0818  -1.1825   1.6088
 KJD  H5   H  HCR6  0   0.267  -2.7354  -2.4221  -1.1872
 KJD  H6   H  HNH2  0   0.399   4.0531  -2.6011  -0.5486
 KJD  H7   H  HNH2  0   0.392   3.2526  -4.0975  -0.5243
 KJD  H8   H  HCR6  0   0.262  -1.0565  -3.4894  -0.1036
 KJD  H9   H  HNC2  0   0.416  -6.2770   1.1694  -2.0225
 KJD  H10  H  HNC2  0   0.417  -5.6523   2.5136  -1.2472
 KJD  H11  H  HCR6  0   0.284  -3.5732   1.7282   1.3567
 KJD  H12  H  HCR6  0   0.268  -1.3213   0.8063   1.2645
 KJD  H13  H  HOH1  0   0.484   6.2759   3.1014  -0.5391
 KJD  N2   N  NH2   0  -0.825   3.2535  -3.1305  -0.2437

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
 KJD  O2   S1   double    1.453  0.020  1.453
 KJD  N3   S1   single    1.644  0.020  1.644
 KJD  F1   C9   single    1.344  0.020  1.344
 KJD  O1   C10  single    1.339  0.020  1.339
 KJD  S1   C15  single    1.771  0.020  1.771
 KJD  S1   O3   double    1.453  0.020  1.453
 KJD  C9   C10  aromatic  1.389  0.020  1.389
 KJD  C9   C8   aromatic  1.378  0.020  1.378
 KJD  C10  C11  aromatic  1.391  0.020  1.391
 KJD  C15  C16  aromatic  1.388  0.020  1.388
 KJD  C15  C14  aromatic  1.389  0.020  1.389
 KJD  C8   C6   aromatic  1.392  0.020  1.392
 KJD  C16  C17  aromatic  1.384  0.020  1.384
 KJD  C14  C13  aromatic  1.383  0.020  1.383
 KJD  C11  F2   single    1.339  0.020  1.339
 KJD  C11  C12  aromatic  1.377  0.020  1.377
 KJD  C17  C7   aromatic  1.397  0.020  1.397
 KJD  C13  C7   aromatic  1.398  0.020  1.398
 KJD  C6   C12  aromatic  1.396  0.020  1.396
 KJD  C6   C1   single    1.476  0.020  1.476
 KJD  C5   C1   aromatic  1.379  0.020  1.379
 KJD  C5   C4   aromatic  1.398  0.020  1.398
 KJD  C7   C4   single    1.469  0.020  1.469
 KJD  C1   C2   aromatic  1.417  0.020  1.417
 KJD  C4   C3   aromatic  1.390  0.020  1.390
 KJD  C2   N2   single    1.357  0.020  1.357
 KJD  C2   N1   aromatic  1.332  0.020  1.332
 KJD  C3   N1   aromatic  1.323  0.020  1.323
 KJD  C14  H1   single    0.930  0.020  1.080
 KJD  C5   H2   single    0.930  0.020  1.080
 KJD  C8   H3   single    0.930  0.020  1.080
 KJD  C12  H4   single    0.930  0.020  1.080
 KJD  C13  H5   single    0.930  0.020  1.080
 KJD  N2   H6   single    0.890  0.020  1.040
 KJD  N2   H7   single    0.890  0.020  1.040
 KJD  C3   H8   single    0.930  0.020  1.080
 KJD  N3   H9   single    0.890  0.020  1.040
 KJD  N3   H10  single    0.890  0.020  1.040
 KJD  C16  H11  single    0.930  0.020  1.080
 KJD  C17  H12  single    0.930  0.020  1.080
 KJD  O1   H13  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
 KJD  C3   C4   C7   122.06  3.000
 KJD  C3   C4   C5   115.85  3.000
 KJD  C7   C4   C5   122.08  3.000
 KJD  H1   C14  C15  121.13  3.000
 KJD  H1   C14  C13  119.49  3.000
 KJD  C15  C14  C13  119.38  3.000
 KJD  H2   C5   C1   118.53  3.000
 KJD  H2   C5   C4   120.00  3.000
 KJD  C1   C5   C4   121.47  3.000
 KJD  C1   C6   C12  121.19  3.000
 KJD  C1   C6   C8   119.91  3.000
 KJD  C12  C6   C8   118.86  3.000
 KJD  F2   C11  C12  119.74  3.000
 KJD  C12  C11  C10  122.83  3.000
 KJD  F2   C11  C10  117.43  3.000
 KJD  C17  C7   C13  118.23  3.000
 KJD  C13  C7   C4   121.01  3.000
 KJD  C17  C7   C4   120.75  3.000
 KJD  H3   C8   C9   119.32  3.000
 KJD  H3   C8   C6   121.06  3.000
 KJD  C9   C8   C6   119.62  3.000
 KJD  F1   C9   C10  117.25  3.000
 KJD  C10  C9   C8   123.02  3.000
 KJD  F1   C9   C8   119.73  3.000
 KJD  O1   C10  C9   124.83  3.000
 KJD  C9   C10  C11  115.95  3.000
 KJD  O1   C10  C11  119.21  3.000
 KJD  H4   C12  C11  119.10  3.000
 KJD  H4   C12  C6   121.16  3.000
 KJD  C11  C12  C6   119.72  3.000
 KJD  H5   C13  C7   120.19  3.000
 KJD  H5   C13  C14  118.67  3.000
 KJD  C7   C13  C14  121.14  3.000
 KJD  C2   N1   C3   119.46  3.000
 KJD  H8   C3   N1   115.48  3.000
 KJD  H8   C3   C4   120.23  3.000
 KJD  N1   C3   C4   124.29  3.000
 KJD  H10  N3   H9   111.18  3.000
 KJD  H10  N3   S1   113.77  3.000
 KJD  H9   N3   S1   113.98  3.000
 KJD  C2   C1   C6   122.40  3.000
 KJD  C2   C1   C5   117.34  3.000
 KJD  C6   C1   C5   120.24  3.000
 KJD  C1   C2   N2   121.82  3.000
 KJD  N2   C2   N1   116.60  3.000
 KJD  C1   C2   N1   121.57  3.000
 KJD  S1   C15  C16  119.77  3.000
 KJD  C16  C15  C14  120.70  3.000
 KJD  S1   C15  C14  119.52  3.000
 KJD  H11  C16  C17  119.56  3.000
 KJD  H11  C16  C15  121.10  3.000
 KJD  C17  C16  C15  119.33  3.000
 KJD  H12  C17  C16  118.59  3.000
 KJD  H12  C17  C7   120.18  3.000
 KJD  C16  C17  C7   121.22  3.000
 KJD  H13  O1   C10  111.08  3.000
 KJD  O3   S1   O2   120.14  3.000
 KJD  O3   S1   C15  108.04  3.000
 KJD  O2   S1   C15  107.91  3.000
 KJD  O3   S1   N3   106.23  3.000
 KJD  C15  S1   N3   107.63  3.000
 KJD  O2   S1   N3   106.32  3.000
 KJD  H7   N2   H6   114.94  3.000
 KJD  H7   N2   C2   116.38  3.000
 KJD  H6   N2   C2   119.20  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
 KJD  CONST_01  C6   C1   C5   C4   180.00   0.0  0
 KJD  CONST_02  C2   C1   C5   C4     0.00   0.0  0
 KJD  CONST_03  C16  C17  C7   C4   180.00   0.0  0
 KJD  CONST_04  C14  C13  C7   C4   180.00   0.0  0
 KJD  CONST_05  C2   N1   C3   C4     0.00   0.0  0
 KJD  CONST_06  C17  C16  C15  C14    0.00   0.0  0
 KJD  CONST_07  C17  C7   C13  C14    0.00   0.0  0
 KJD  CONST_10  N1   C2   C1   C5     0.00   0.0  0
 KJD  CONST_13  N1   C3   C4   C5     0.00   0.0  0
 KJD  CONST_14  C10  C9   C8   C6     0.00   0.0  0
 KJD  CONST_15  C10  C11  C12  C6     0.00   0.0  0
 KJD  CONST_16  N1   C2   C1   C6   180.00   0.0  0
 KJD  CONST_17  C8   C9   C10  C11    0.00   0.0  0
 KJD  CONST_18  C8   C6   C12  C11    0.00   0.0  0
 KJD  CONST_19  C1   C6   C12  C11  180.00   0.0  0
 KJD  CONST_20  C15  C16  C17  C7     0.00   0.0  0
 KJD  CONST_21  C15  C14  C13  C7     0.00   0.0  0
 KJD  CONST_22  C1   C5   C4   C7   180.00   0.0  0
 KJD  CONST_23  N1   C3   C4   C7   180.00   0.0  0
 KJD  CONST_25  C12  C11  C10  C9     0.00   0.0  0
 KJD  CONST_26  C12  C6   C8   C9     0.00   0.0  0
 KJD  CONST_27  C1   C6   C8   C9   180.00   0.0  0
 KJD  CONST_29  C16  C15  C14  C13    0.00   0.0  0
 KJD  CONST_30  C16  C17  C7   C13    0.00   0.0  0
 KJD  CONST_32  C1   C5   C4   C3     0.00   0.0  0
 KJD  CONST_34  C1   C2   N1   C3     0.00   0.0  0
 KJD  CONST_35  N2   C2   C1   C5   180.00   0.0  0
 KJD  CONST_36  F1   C9   C8   C6   180.00   0.0  0
 KJD  CONST_37  F2   C11  C12  C6   180.00   0.0  0
 KJD  CONST_38  N2   C2   C1   C6     0.00   0.0  0
 KJD  CONST_39  F1   C9   C10  C11  180.00   0.0  0
 KJD  CONST_40  O1   C10  C9   C8   180.00   0.0  0
 KJD  CONST_41  F2   C11  C10  C9   180.00   0.0  0
 KJD  CONST_42  O1   C10  C11  C12  180.00   0.0  0
 KJD  CONST_43  S1   C15  C14  C13  180.00   0.0  0
 KJD  CONST_44  C3   N1   C2   N2   180.00   0.0  0
 KJD  CONST_45  S1   C15  C16  C17  180.00   0.0  0
 KJD  CONST_46  H12  C17  C7   C4     0.00   0.0  0
 KJD  CONST_47  H5   C13  C7   C4     0.00   0.0  0
 KJD  CONST_48  H11  C16  C15  C14  180.00   0.0  0
 KJD  CONST_49  H8   C3   C4   C5   180.00   0.0  0
 KJD  CONST_50  H2   C5   C1   C6     0.00   0.0  0
 KJD  CONST_51  H1   C14  C13  C7   180.00   0.0  0
 KJD  CONST_52  H4   C12  C6   C8   180.00   0.0  0
 KJD  CONST_53  H3   C8   C9   C10  180.00   0.0  0
 KJD  CONST_55  H7   N2   C2   N1     0.00   0.0  0
 KJD  Var_01    O2   S1   C15  C14  162.05  30.0  2
 KJD  Var_02    H9   N3   S1   C15   65.97  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
 KJD  plan-1  C4   0.020
 KJD  plan-1  C5   0.020
 KJD  plan-1  C6   0.020
 KJD  plan-1  C7   0.020
 KJD  plan-1  N1   0.020
 KJD  plan-1  C3   0.020
 KJD  plan-1  C1   0.020
 KJD  plan-1  C2   0.020
 KJD  plan-1  H2   0.020
 KJD  plan-1  H8   0.020
 KJD  plan-1  N2   0.020
 KJD  plan-2  C6   0.020
 KJD  plan-2  C11  0.020
 KJD  plan-2  C8   0.020
 KJD  plan-2  C9   0.020
 KJD  plan-2  C10  0.020
 KJD  plan-2  C12  0.020
 KJD  plan-2  C1   0.020
 KJD  plan-2  F1   0.020
 KJD  plan-2  O1   0.020
 KJD  plan-2  F2   0.020
 KJD  plan-2  H3   0.020
 KJD  plan-2  H4   0.020
 KJD  plan-3  C4   0.020
 KJD  plan-3  C14  0.020
 KJD  plan-3  C7   0.020
 KJD  plan-3  C13  0.020
 KJD  plan-3  C15  0.020
 KJD  plan-3  C16  0.020
 KJD  plan-3  C17  0.020
 KJD  plan-3  S1   0.020
 KJD  plan-3  H1   0.020
 KJD  plan-3  H5   0.020
 KJD  plan-3  H11  0.020
 KJD  plan-3  H12  0.020
 KJD  plan-4  C2   0.020
 KJD  plan-4  H6   0.020
 KJD  plan-4  H7   0.020
 KJD  plan-4  N2   0.020

