# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:58:09 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)C1=CC=C(C(=O)Nc2cccc(c2)c3[nH]nnn3)C(=O)N1
#
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
 J8Y  J8Y  2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide  ligand  34  25  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J8Y
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
 J8Y  C14  C  CR16  0  -0.301  -4.7042   1.6863   0.0464
 J8Y  C11  C  CR6   0   0.433  -1.9485   1.1831  -0.0083
 J8Y  C12  C  CR16  0  -0.312  -2.4250   2.4965   0.0082
 J8Y  C13  C  CR16  0  -0.229  -3.7930   2.7278   0.0359
 J8Y  C02  C  CR6   0   0.594   1.9093  -0.5483  -0.0341
 J8Y  C04  C  CR6   0   0.189   4.3167  -0.2652  -0.0338
 J8Y  C05  C  CR16  0  -0.377   4.2263   1.0858  -0.0423
 J8Y  C06  C  CR16  0  -0.094   2.9369   1.6552  -0.0432
 J8Y  C07  C  CR6   0  -0.322   1.8017   0.8969  -0.0368
 J8Y  C08  C  C     0   0.580   0.4887   1.6165  -0.0277
 J8Y  C15  C  CR6   0   0.077  -4.2308   0.3761   0.0299
 J8Y  C16  C  CR16  0  -0.411  -2.8644   0.1314   0.0014
 J8Y  C17  C  CR5   0   0.507  -5.1400  -0.7627   0.0382
 J8Y  F23  F  F     0  -0.301   5.6977  -1.8858  -1.0080
 J8Y  F24  F  F     0  -0.281   6.6549  -0.1748  -0.1140
 J8Y  F25  F  F     0  -0.300   5.7611  -1.6874   1.1321
 J8Y  N03  N  NR16  0  -0.726   3.2009  -1.0273  -0.0311
 J8Y  N10  N  NH1   0  -0.800  -0.6033   0.8207  -0.0312
 J8Y  N18  N  NR15  0  -0.505  -6.4598  -0.7283   0.2425
 J8Y  N19  N  N     0  -0.071  -6.9413  -1.9568   0.1772
 J8Y  N20  N  N     0  -0.138  -5.9484  -2.7195  -0.0594
 J8Y  N21  N  N     0  -0.344  -4.8192  -2.0235  -0.1527
 J8Y  O01  O  O     0  -0.493   0.9761  -1.3496  -0.0344
 J8Y  O09  O  O     0  -0.463   0.4549   2.8358  -0.0172
 J8Y  H1   H  HCR6  0   0.257  -5.7638   1.9048   0.0576
 J8Y  H2   H  HCR6  0   0.291  -1.7467   3.3327  -0.0001
 J8Y  H3   H  HCR6  0   0.272  -4.1500   3.7488   0.0469
 J8Y  H4   H  HCR6  0   0.304   5.1013   1.7155  -0.0445
 J8Y  H6   H  HCR6  0   0.298   2.8497   2.7332  -0.0464
 J8Y  H7   H  HCR6  0   0.277  -2.5075  -0.8914  -0.0089
 J8Y  H8   H  HNH1  0   0.441  -0.4032  -0.1793  -0.0369
 J8Y  H9   H  HNR5  0   0.451  -7.0741   0.0485   0.4420
 J8Y  H5   H  HNR6  0   0.440   3.2751  -2.0390  -0.0319
 J8Y  C22  C  CT    0   1.056   5.6267  -1.0053  -0.0074

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
 J8Y  F23  C22  single    1.335  0.020  1.335
 J8Y  F25  C22  single    1.335  0.020  1.335
 J8Y  C22  F24  single    1.326  0.020  1.326
 J8Y  C22  C04  single    1.505  0.020  1.505
 J8Y  C05  C04  double    1.354  0.020  1.354
 J8Y  C05  C06  single    1.410  0.020  1.410
 J8Y  C04  N03  single    1.351  0.020  1.351
 J8Y  C06  C07  double    1.365  0.020  1.365
 J8Y  N03  C02  single    1.378  0.020  1.378
 J8Y  C07  C02  single    1.449  0.020  1.449
 J8Y  C07  C08  single    1.497  0.020  1.497
 J8Y  C02  O01  double    1.230  0.020  1.230
 J8Y  O09  C08  double    1.220  0.020  1.220
 J8Y  C08  N10  single    1.351  0.020  1.351
 J8Y  N10  C11  single    1.393  0.020  1.393
 J8Y  C11  C12  aromatic  1.397  0.020  1.397
 J8Y  C11  C16  aromatic  1.395  0.020  1.395
 J8Y  C12  C13  aromatic  1.388  0.020  1.388
 J8Y  C16  C15  aromatic  1.388  0.020  1.388
 J8Y  C13  C14  aromatic  1.384  0.020  1.384
 J8Y  C15  C14  aromatic  1.393  0.020  1.393
 J8Y  C15  C17  single    1.457  0.020  1.457
 J8Y  C17  N21  aromatic  1.315  0.020  1.315
 J8Y  C17  N18  aromatic  1.336  0.020  1.336
 J8Y  N21  N20  aromatic  1.330  0.020  1.330
 J8Y  N18  N19  aromatic  1.321  0.020  1.321
 J8Y  N20  N19  aromatic  1.274  0.020  1.274
 J8Y  C14  H1   single    0.930  0.020  1.080
 J8Y  C12  H2   single    0.930  0.020  1.080
 J8Y  C13  H3   single    0.930  0.020  1.080
 J8Y  C05  H4   single    0.930  0.020  1.080
 J8Y  C06  H6   single    0.930  0.020  1.080
 J8Y  C16  H7   single    0.930  0.020  1.080
 J8Y  N10  H8   single    0.860  0.020  1.020
 J8Y  N18  H9   single    0.860  0.020  1.020
 J8Y  N03  H5   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
 J8Y  H1   C14  C15  121.52  3.000
 J8Y  H1   C14  C13  119.53  3.000
 J8Y  C15  C14  C13  118.94  3.000
 J8Y  N10  C11  C16  115.97  3.000
 J8Y  C16  C11  C12  119.00  3.000
 J8Y  N10  C11  C12  125.03  3.000
 J8Y  H2   C12  C13  119.45  3.000
 J8Y  H2   C12  C11  121.00  3.000
 J8Y  C13  C12  C11  119.54  3.000
 J8Y  H3   C13  C12  118.88  3.000
 J8Y  H3   C13  C14  119.53  3.000
 J8Y  C12  C13  C14  121.59  3.000
 J8Y  O01  C02  N03  119.00  3.000
 J8Y  O01  C02  C07  126.39  3.000
 J8Y  N03  C02  C07  114.61  3.000
 J8Y  N03  C04  C22  116.19  3.000
 J8Y  N03  C04  C05  120.51  3.000
 J8Y  C22  C04  C05  123.30  3.000
 J8Y  H4   C05  C06  120.43  3.000
 J8Y  H4   C05  C04  121.91  3.000
 J8Y  C06  C05  C04  117.65  3.000
 J8Y  H6   C06  C07  119.12  3.000
 J8Y  H6   C06  C05  118.45  3.000
 J8Y  C07  C06  C05  122.43  3.000
 J8Y  C08  C07  C06  117.53  3.000
 J8Y  C08  C07  C02  122.99  3.000
 J8Y  C06  C07  C02  119.48  3.000
 J8Y  O09  C08  N10  124.49  3.000
 J8Y  N10  C08  C07  115.19  3.000
 J8Y  O09  C08  C07  120.32  3.000
 J8Y  C17  C15  C16  118.45  3.000
 J8Y  C17  C15  C14  121.52  3.000
 J8Y  C16  C15  C14  120.03  3.000
 J8Y  H7   C16  C15  119.39  3.000
 J8Y  H7   C16  C11  119.71  3.000
 J8Y  C15  C16  C11  120.90  3.000
 J8Y  N21  C17  N18  106.73  3.000
 J8Y  N18  C17  C15  126.66  3.000
 J8Y  N21  C17  C15  126.60  3.000
 J8Y  H5   N03  C04  120.14  3.000
 J8Y  H5   N03  C02  114.54  3.000
 J8Y  C04  N03  C02  125.32  3.000
 J8Y  H8   N10  C08  114.77  3.000
 J8Y  H8   N10  C11  116.40  3.000
 J8Y  C08  N10  C11  128.83  3.000
 J8Y  H9   N18  N19  120.21  3.000
 J8Y  H9   N18  C17  130.60  3.000
 J8Y  N19  N18  C17  109.18  3.000
 J8Y  N20  N19  N18  106.37  3.000
 J8Y  N21  N20  N19  111.18  3.000
 J8Y  N20  N21  C17  106.53  3.000
 J8Y  F25  C22  F24  108.10  3.000
 J8Y  F24  C22  F23  108.16  3.000
 J8Y  F25  C22  F23  107.31  3.000
 J8Y  F24  C22  C04  111.44  3.000
 J8Y  F25  C22  C04  110.73  3.000
 J8Y  F23  C22  C04  110.96  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
 J8Y  CONST_01  C11  C12  C13  C14     0.00   0.0  0
 J8Y  CONST_02  C11  C16  C15  C14     0.00   0.0  0
 J8Y  CONST_03  N21  C17  C15  C14   180.00   0.0  0
 J8Y  CONST_04  N18  C17  C15  C14     0.00   0.0  0
 J8Y  CONST_05  C17  C15  C16  C11   180.00   0.0  0
 J8Y  CONST_06  C15  C16  C11  C12     0.00   0.0  0
 J8Y  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 J8Y  CONST_08  C16  C11  C12  C13     0.00   0.0  0
 J8Y  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 J8Y  CONST_10  C17  C15  C14  C13   180.00   0.0  0
 J8Y  CONST_11  N20  N21  C17  C15   180.00   0.0  0
 J8Y  CONST_12  N19  N18  C17  C15   180.00   0.0  0
 J8Y  CONST_13  N21  C17  C15  C16     0.00   0.0  0
 J8Y  CONST_14  N18  C17  C15  C16   180.00   0.0  0
 J8Y  CONST_15  N19  N20  N21  C17     0.00   0.0  0
 J8Y  CONST_16  N20  N19  N18  C17     0.00   0.0  0
 J8Y  CONST_17  N20  N21  C17  N18     0.00   0.0  0
 J8Y  CONST_18  N21  N20  N19  N18     0.00   0.0  0
 J8Y  CONST_19  N21  C17  N18  N19     0.00   0.0  0
 J8Y  CONST_20  C07  C02  N03  C04     0.00   0.0  0
 J8Y  CONST_21  N10  C11  C12  C13   180.00   0.0  0
 J8Y  CONST_22  N10  C11  C16  C15   180.00   0.0  0
 J8Y  CONST_23  O01  C02  N03  C04   180.00   0.0  0
 J8Y  CONST_24  H2   C12  C13  C14   180.00   0.0  0
 J8Y  CONST_25  H7   C16  C15  C14   180.00   0.0  0
 J8Y  CONST_26  H3   C13  C12  C11   180.00   0.0  0
 J8Y  CONST_27  H1   C14  C13  C12   180.00   0.0  0
 J8Y  CONST_28  H9   N18  C17  C15     0.00   0.0  0
 J8Y  CONST_29  H5   N03  C02  C07   180.00   0.0  0
 J8Y  CONST_30  C07  C08  N10  C11   180.00   0.0  0
 J8Y  CONST_31  C08  N10  C11  C12     0.00   0.0  0
 J8Y  CONST_32  C16  C11  N10  C08   180.00   0.0  0
 J8Y  CONST_33  H8   N10  C11  C12   180.00   0.0  0
 J8Y  CONST_34  O09  C08  N10  C11     0.00   0.0  0
 J8Y  Var_01    O09  C08  C07  C02   179.28  30.0  2
 J8Y  Var_02    F23  C22  C04  C05  -126.17  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
 J8Y  plan-1  C15  0.020
 J8Y  plan-1  C17  0.020
 J8Y  plan-1  N18  0.020
 J8Y  plan-1  N19  0.020
 J8Y  plan-1  N20  0.020
 J8Y  plan-1  N21  0.020
 J8Y  plan-1  H9   0.020
 J8Y  plan-2  C14  0.020
 J8Y  plan-2  C11  0.020
 J8Y  plan-2  C12  0.020
 J8Y  plan-2  C13  0.020
 J8Y  plan-2  C15  0.020
 J8Y  plan-2  C16  0.020
 J8Y  plan-2  C17  0.020
 J8Y  plan-2  N10  0.020
 J8Y  plan-2  H1   0.020
 J8Y  plan-2  H2   0.020
 J8Y  plan-2  H3   0.020
 J8Y  plan-2  H7   0.020
 J8Y  plan-3  C02  0.020
 J8Y  plan-3  C04  0.020
 J8Y  plan-3  C05  0.020
 J8Y  plan-3  C06  0.020
 J8Y  plan-3  C07  0.020
 J8Y  plan-3  C08  0.020
 J8Y  plan-3  N03  0.020
 J8Y  plan-3  O01  0.020
 J8Y  plan-3  H4   0.020
 J8Y  plan-3  H6   0.020
 J8Y  plan-3  H5   0.020
 J8Y  plan-3  C22  0.020
 J8Y  plan-4  C11  0.020
 J8Y  plan-4  C07  0.020
 J8Y  plan-4  C08  0.020
 J8Y  plan-4  N10  0.020
 J8Y  plan-4  O09  0.020
 J8Y  plan-4  H8   0.020

