# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:28:21 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=CC(=CNC1=O)C(F)(F)F
#
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
 8JW  8JW  3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one  ligand  17  12  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8JW
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
 8JW  C4  C  CR6   0   0.149   1.7306   0.8067  -0.0915
 8JW  C5  C  CT    0   1.056  -1.9623   0.0651   0.0133
 8JW  N1  N  NH2   0  -0.843   2.6331   1.8272  -0.1976
 8JW  F2  F  F     0  -0.304  -2.6543  -1.0776   0.0525
 8JW  F   F  F     0  -0.316  -2.3883   0.7456  -1.0629
 8JW  F1  F  F     0  -0.316  -2.3368   0.7879   1.0813
 8JW  C1  C  CR6   0  -0.342  -0.4936  -0.1546  -0.0168
 8JW  C2  C  CR16  0   0.007   0.0317  -1.4009  -0.0068
 8JW  N   N  NR16  0  -0.661   1.3799  -1.5500  -0.0302
 8JW  C3  C  CR6   0   0.510   2.3005  -0.5393  -0.0717
 8JW  O   O  O     0  -0.494   3.5065  -0.7619  -0.0841
 8JW  C   C  CR16  0  -0.243   0.3769   0.9700  -0.0532
 8JW  H3  H  HNH2  0   0.385   3.5658   1.6274   0.1255
 8JW  H4  H  HNH2  0   0.387   2.3103   2.7454   0.0596
 8JW  H2  H  HCR6  0   0.315  -0.5406  -2.3148   0.0213
 8JW  H   H  HNR6  0   0.429   1.7514  -2.4908  -0.0189
 8JW  H1  H  HCR6  0   0.280  -0.0334   1.9732  -0.0572

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
 8JW  F1  C5  single  1.343  0.020  1.343
 8JW  F   C5  single  1.343  0.020  1.343
 8JW  C5  C1  single  1.485  0.020  1.485
 8JW  C5  F2  single  1.337  0.020  1.337
 8JW  C   C1  single  1.423  0.020  1.423
 8JW  C   C4  double  1.364  0.020  1.364
 8JW  N1  C4  single  1.366  0.020  1.366
 8JW  C1  C2  double  1.352  0.020  1.352
 8JW  C4  C3  single  1.462  0.020  1.462
 8JW  C2  N   single  1.357  0.020  1.357
 8JW  C3  N   single  1.368  0.020  1.368
 8JW  C3  O   double  1.227  0.020  1.227
 8JW  N1  H3  single  0.890  0.020  1.040
 8JW  N1  H4  single  0.890  0.020  1.040
 8JW  C2  H2  single  0.930  0.020  1.080
 8JW  N   H   single  0.860  0.020  1.020
 8JW  C   H1  single  0.930  0.020  1.080

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
 8JW  C   C4  C3  119.78  3.000
 8JW  C3  C4  N1  115.54  3.000
 8JW  C   C4  N1  124.63  3.000
 8JW  C1  C5  F1  111.81  3.000
 8JW  C1  C5  F   111.86  3.000
 8JW  F1  C5  F   106.03  3.000
 8JW  C1  C5  F2  112.71  3.000
 8JW  F   C5  F2  107.01  3.000
 8JW  F1  C5  F2  107.01  3.000
 8JW  H4  N1  H3  113.32  3.000
 8JW  H4  N1  C4  116.71  3.000
 8JW  H3  N1  C4  116.02  3.000
 8JW  C   C1  C2  119.41  3.000
 8JW  C2  C1  C5  121.34  3.000
 8JW  C   C1  C5  119.25  3.000
 8JW  H2  C2  N   115.75  3.000
 8JW  H2  C2  C1  125.10  3.000
 8JW  N   C2  C1  119.15  3.000
 8JW  H   N   C3  116.13  3.000
 8JW  H   N   C2  117.84  3.000
 8JW  C3  N   C2  126.03  3.000
 8JW  O   C3  N   121.87  3.000
 8JW  O   C3  C4  123.40  3.000
 8JW  N   C3  C4  114.74  3.000
 8JW  H1  C   C1  120.01  3.000
 8JW  H1  C   C4  119.10  3.000
 8JW  C1  C   C4  120.89  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
 8JW  CONST_01  C2  N   C3  C4     0.00   0.0  0
 8JW  CONST_02  O   C3  N   C2   180.00   0.0  0
 8JW  CONST_03  H   N   C3  C4   180.00   0.0  0
 8JW  Var_01    C   C1  C5  F2  -179.69  30.0  3
 8JW  Var_02    H3  N1  C4  C3   -24.61  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
 8JW  plan-1  C4  0.020
 8JW  plan-1  C5  0.020
 8JW  plan-1  N1  0.020
 8JW  plan-1  C1  0.020
 8JW  plan-1  C2  0.020
 8JW  plan-1  N   0.020
 8JW  plan-1  C3  0.020
 8JW  plan-1  O   0.020
 8JW  plan-1  C   0.020
 8JW  plan-1  H2  0.020
 8JW  plan-1  H   0.020
 8JW  plan-1  H1  0.020

