# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:24:28 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(NC(=O)C2=C(Sc3c(Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1
#
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
 J97  J97  '3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid'  ligand  42  32  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J97
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
 J97  C14  C   CR6    0  -0.152  -2.9599  -1.9310  -0.0978
 J97  C01  C   CR6    0   0.051  -0.9698  -0.0539  -0.2151
 J97  C02  C   CR6    0  -0.352   0.2939   0.5160  -0.2223
 J97  C03  C   C      0   0.584   1.4829  -0.3618  -0.0659
 J97  C04  C   CR6    0   0.608   0.4380   1.9507  -0.3800
 J97  C07  C   CR6    0   0.202  -1.9560   2.1037  -0.5185
 J97  C08  C   CR16   0  -0.366  -2.1160   0.7732  -0.3686
 J97  C09  C   CT     0   1.062  -3.1169   3.0474  -0.6946
 J97  C17  C   CR6    0   0.410   3.9578  -0.3411   0.0426
 J97  C18  C   CR16   0  -0.417   5.0306   0.5530   0.0819
 J97  C19  C   CR6    0  -0.084   6.3411   0.1148   0.1992
 J97  C20  C   CR16   0  -0.311   6.5862  -1.2543   0.2799
 J97  C21  C   CR16   0  -0.235   5.5277  -2.1470   0.2416
 J97  C22  C   CR16   0  -0.326   4.2139  -1.7109   0.1235
 J97  C23  C   C      0   0.403   7.4866   1.1220   0.2397
 J97  C26  C   CR6    0  -0.001  -3.6041  -2.2126  -1.3048
 J97  C27  C   CR16   0  -0.199  -4.9641  -2.4711  -1.3569
 J97  C28  C   CR16   0  -0.263  -5.7004  -2.4519  -0.1837
 J97  C29  C   CR16   0  -0.199  -5.0959  -2.1703   1.0306
 J97  C30  C   CR6    0  -0.002  -3.7348  -1.9149   1.0643
 J97  F10  F   F      0  -0.298  -3.0314   3.6836  -1.8638
 J97  F11  F   F      0  -0.281  -4.2781   2.4075  -0.6562
 J97  F12  F   F      0  -0.299  -3.1215   3.9734   0.2650
 J97  N06  N   NR16   0  -0.738  -0.7301   2.6610  -0.5223
 J97  N15  N   NH1    0  -0.792   2.6889   0.2333  -0.0869
 J97  O05  O   O      0  -0.495   1.5018   2.5686  -0.3957
 J97  O16  O   O      0  -0.479   1.3147  -1.5691   0.0719
 J97  O24  O   OC    -1  -0.592   8.6365   0.6504   0.3172
 J97  O25  O   O      0  -0.591   7.1738   2.3267   0.1915
 J97  S13  S   S2     0   0.246  -1.1959  -1.7857  -0.0209
 J97  CL1  CL  CL     0  -0.085  -3.0049  -1.5312   2.5771
 J97  CL2  CL  CL     0  -0.085  -2.7100  -2.2036  -2.7777
 J97  H2   H   HCR6   0   0.289  -3.1077   0.3552  -0.3673
 J97  H3   H   HCR6   0   0.253   4.8429   1.6186   0.0194
 J97  H4   H   HCR6   0   0.243   7.6014  -1.6146   0.3731
 J97  H5   H   HCR6   0   0.251   5.7167  -3.2115   0.3031
 J97  H6   H   HCR6   0   0.277   3.4162  -2.4336   0.0948
 J97  H7   H   HCR6   0   0.295  -5.4419  -2.6849  -2.3025
 J97  H8   H   HCR6   0   0.291  -6.7626  -2.6512  -0.2169
 J97  H9   H   HCR6   0   0.295  -5.6780  -2.1496   1.9411
 J97  H10  H   HNH1   0   0.440   2.6589   1.2469  -0.1905
 J97  H1   H   HNR6   0   0.440  -0.6132   3.6622  -0.6308

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
 J97  C28  C29  aromatic  1.385  0.020  1.385
 J97  C28  C27  aromatic  1.385  0.020  1.385
 J97  C29  C30  aromatic  1.385  0.020  1.385
 J97  C27  C26  aromatic  1.385  0.020  1.385
 J97  C30  CL1  single    1.723  0.020  1.723
 J97  C30  C14  aromatic  1.397  0.020  1.397
 J97  F12  C09  single    1.334  0.020  1.334
 J97  C26  C14  aromatic  1.397  0.020  1.397
 J97  C26  CL2  single    1.723  0.020  1.723
 J97  C14  S13  single    1.772  0.020  1.772
 J97  F10  C09  single    1.334  0.020  1.334
 J97  C09  F11  single    1.326  0.020  1.326
 J97  C09  C07  single    1.506  0.020  1.506
 J97  C08  C07  double    1.348  0.020  1.348
 J97  C08  C01  single    1.422  0.020  1.422
 J97  C07  N06  single    1.347  0.020  1.347
 J97  S13  C01  single    1.757  0.020  1.757
 J97  C01  C02  double    1.386  0.020  1.386
 J97  N06  C04  single    1.374  0.020  1.374
 J97  C02  C04  single    1.450  0.020  1.450
 J97  C02  C03  single    1.486  0.020  1.486
 J97  C04  O05  double    1.230  0.020  1.230
 J97  O16  C03  double    1.227  0.020  1.227
 J97  C03  N15  single    1.345  0.020  1.345
 J97  N15  C17  single    1.399  0.020  1.399
 J97  C17  C22  aromatic  1.396  0.020  1.396
 J97  C17  C18  aromatic  1.397  0.020  1.397
 J97  C22  C21  aromatic  1.389  0.020  1.389
 J97  C18  C19  aromatic  1.387  0.020  1.387
 J97  C21  C20  aromatic  1.385  0.020  1.385
 J97  C19  C20  aromatic  1.393  0.020  1.393
 J97  C19  C23  single    1.526  0.020  1.526
 J97  C23  O25  deloc     1.246  0.020  1.246
 J97  C23  O24  deloc     1.245  0.020  1.245
 J97  C08  H2   single    0.930  0.020  1.080
 J97  C18  H3   single    0.930  0.020  1.080
 J97  C20  H4   single    0.930  0.020  1.080
 J97  C21  H5   single    0.930  0.020  1.080
 J97  C22  H6   single    0.930  0.020  1.080
 J97  C27  H7   single    0.930  0.020  1.080
 J97  C28  H8   single    0.930  0.020  1.080
 J97  C29  H9   single    0.930  0.020  1.080
 J97  N15  H10  single    0.860  0.020  1.020
 J97  N06  H1   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
 J97  S13  C14  C30  121.02  3.000
 J97  S13  C14  C26  120.88  3.000
 J97  C30  C14  C26  117.73  3.000
 J97  S13  C01  C08  118.78  3.000
 J97  S13  C01  C02  121.53  3.000
 J97  C08  C01  C02  119.68  3.000
 J97  C04  C02  C03  121.07  3.000
 J97  C03  C02  C01  119.07  3.000
 J97  C04  C02  C01  119.85  3.000
 J97  O16  C03  N15  124.07  3.000
 J97  N15  C03  C02  117.02  3.000
 J97  O16  C03  C02  118.91  3.000
 J97  O05  C04  N06  118.29  3.000
 J97  O05  C04  C02  125.74  3.000
 J97  N06  C04  C02  115.97  3.000
 J97  N06  C07  C09  116.23  3.000
 J97  N06  C07  C08  121.11  3.000
 J97  C09  C07  C08  122.66  3.000
 J97  H2   C08  C07  119.52  3.000
 J97  H2   C08  C01  121.12  3.000
 J97  C07  C08  C01  119.36  3.000
 J97  F12  C09  F11  108.13  3.000
 J97  F11  C09  F10  108.15  3.000
 J97  F12  C09  F10  107.44  3.000
 J97  F11  C09  C07  111.66  3.000
 J97  F10  C09  C07  110.60  3.000
 J97  F12  C09  C07  110.71  3.000
 J97  N15  C17  C22  125.08  3.000
 J97  C22  C17  C18  119.04  3.000
 J97  N15  C17  C18  115.87  3.000
 J97  H3   C18  C19  118.63  3.000
 J97  H3   C18  C17  119.64  3.000
 J97  C19  C18  C17  121.72  3.000
 J97  C23  C19  C20  121.00  3.000
 J97  C23  C19  C18  120.21  3.000
 J97  C20  C19  C18  118.79  3.000
 J97  H4   C20  C21  120.33  3.000
 J97  H4   C20  C19  119.84  3.000
 J97  C21  C20  C19  119.82  3.000
 J97  H5   C21  C22  118.58  3.000
 J97  H5   C21  C20  119.91  3.000
 J97  C22  C21  C20  121.51  3.000
 J97  H6   C22  C21  119.48  3.000
 J97  H6   C22  C17  121.41  3.000
 J97  C21  C22  C17  119.11  3.000
 J97  O25  C23  O24  126.91  3.000
 J97  O24  C23  C19  116.42  3.000
 J97  O25  C23  C19  116.67  3.000
 J97  CL2  C26  C27  118.57  3.000
 J97  CL2  C26  C14  119.88  3.000
 J97  C27  C26  C14  121.53  3.000
 J97  H7   C27  C28  120.58  3.000
 J97  H7   C27  C26  120.26  3.000
 J97  C28  C27  C26  119.17  3.000
 J97  H8   C28  C29  119.54  3.000
 J97  H8   C28  C27  119.58  3.000
 J97  C29  C28  C27  120.88  3.000
 J97  H9   C29  C30  120.35  3.000
 J97  H9   C29  C28  120.48  3.000
 J97  C30  C29  C28  119.18  3.000
 J97  CL1  C30  C29  118.60  3.000
 J97  CL1  C30  C14  119.87  3.000
 J97  C29  C30  C14  121.52  3.000
 J97  H1   N06  C07  120.93  3.000
 J97  H1   N06  C04  115.05  3.000
 J97  C07  N06  C04  124.02  3.000
 J97  H10  N15  C17  116.39  3.000
 J97  H10  N15  C03  114.53  3.000
 J97  C17  N15  C03  129.06  3.000
 J97  C01  S13  C14  101.78  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
 J97  CONST_01  C28  C29  C30  C14    0.00   0.0  0
 J97  CONST_02  C28  C27  C26  C14    0.00   0.0  0
 J97  CONST_03  C20  C21  C22  C17    0.00   0.0  0
 J97  CONST_04  C20  C19  C18  C17    0.00   0.0  0
 J97  CONST_05  C21  C22  C17  C18    0.00   0.0  0
 J97  CONST_06  C21  C20  C19  C18    0.00   0.0  0
 J97  CONST_07  C22  C17  C18  C19    0.00   0.0  0
 J97  CONST_08  C22  C21  C20  C19    0.00   0.0  0
 J97  CONST_09  C29  C28  C27  C26    0.00   0.0  0
 J97  CONST_10  C29  C30  C14  C26    0.00   0.0  0
 J97  CONST_11  C30  C29  C28  C27    0.00   0.0  0
 J97  CONST_12  C30  C14  C26  C27    0.00   0.0  0
 J97  CONST_13  C07  N06  C04  C02    0.00   0.0  0
 J97  CONST_14  C23  C19  C18  C17  180.00   0.0  0
 J97  CONST_15  N15  C17  C18  C19  180.00   0.0  0
 J97  CONST_16  N15  C17  C22  C21  180.00   0.0  0
 J97  CONST_17  C23  C19  C20  C21  180.00   0.0  0
 J97  CONST_18  CL1  C30  C14  C26  180.00   0.0  0
 J97  CONST_19  S13  C14  C26  C27  180.00   0.0  0
 J97  CONST_20  CL1  C30  C29  C28  180.00   0.0  0
 J97  CONST_21  CL2  C26  C27  C28  180.00   0.0  0
 J97  CONST_22  S13  C14  C30  C29  180.00   0.0  0
 J97  CONST_23  CL2  C26  C14  C30  180.00   0.0  0
 J97  CONST_24  O05  C04  N06  C07  180.00   0.0  0
 J97  CONST_25  H9   C29  C30  C14  180.00   0.0  0
 J97  CONST_26  H7   C27  C26  C14  180.00   0.0  0
 J97  CONST_27  H5   C21  C22  C17  180.00   0.0  0
 J97  CONST_28  H6   C22  C17  C18  180.00   0.0  0
 J97  CONST_29  H4   C20  C19  C18  180.00   0.0  0
 J97  CONST_30  H3   C18  C19  C20  180.00   0.0  0
 J97  CONST_31  H8   C28  C27  C26  180.00   0.0  0
 J97  CONST_32  H1   N06  C04  C02  180.00   0.0  0
 J97  CONST_33  C17  N15  C03  C02  180.00   0.0  0
 J97  CONST_34  C22  C17  N15  C03    0.00   0.0  0
 J97  CONST_35  C18  C17  N15  C03  180.00   0.0  0
 J97  CONST_36  H10  N15  C17  C18    0.00   0.0  0
 J97  CONST_37  O16  C03  N15  C17    0.00   0.0  0
 J97  Var_01    C08  C01  S13  C14    0.29  30.0  3
 J97  Var_02    C30  C14  S13  C01  -93.20  30.0  3
 J97  Var_03    O16  C03  C02  C01   -0.34  30.0  2
 J97  Var_04    F12  C09  C07  C08  121.71  30.0  3
 J97  Var_05    O25  C23  C19  C18    1.48  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
 J97  plan-1  C01  0.020
 J97  plan-1  C02  0.020
 J97  plan-1  C03  0.020
 J97  plan-1  C04  0.020
 J97  plan-1  C07  0.020
 J97  plan-1  C08  0.020
 J97  plan-1  C09  0.020
 J97  plan-1  N06  0.020
 J97  plan-1  O05  0.020
 J97  plan-1  S13  0.020
 J97  plan-1  H2   0.020
 J97  plan-1  H1   0.020
 J97  plan-2  C17  0.020
 J97  plan-2  C18  0.020
 J97  plan-2  C19  0.020
 J97  plan-2  C20  0.020
 J97  plan-2  C21  0.020
 J97  plan-2  C22  0.020
 J97  plan-2  C23  0.020
 J97  plan-2  N15  0.020
 J97  plan-2  H3   0.020
 J97  plan-2  H4   0.020
 J97  plan-2  H5   0.020
 J97  plan-2  H6   0.020
 J97  plan-3  C14  0.020
 J97  plan-3  C26  0.020
 J97  plan-3  C27  0.020
 J97  plan-3  C28  0.020
 J97  plan-3  C29  0.020
 J97  plan-3  C30  0.020
 J97  plan-3  S13  0.020
 J97  plan-3  CL1  0.020
 J97  plan-3  CL2  0.020
 J97  plan-3  H7   0.020
 J97  plan-3  H8   0.020
 J97  plan-3  H9   0.020
 J97  plan-4  C02  0.020
 J97  plan-4  C03  0.020
 J97  plan-4  C17  0.020
 J97  plan-4  N15  0.020
 J97  plan-4  O16  0.020
 J97  plan-4  H10  0.020
 J97  plan-5  C19  0.020
 J97  plan-5  C23  0.020
 J97  plan-5  O24  0.020
 J97  plan-5  O25  0.020

