# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:07:34 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 3-(trifluoromethyl)quinoxalin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)C1=Nc2ccccc2NC1=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
 A2J  A2J  3-(trifluoromethyl)quinoxalin-2(1H)-one  ligand  20  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A2J
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
 A2J  C4  C  CR66  0   0.173  -1.3707   0.6305   0.0192
 A2J  N2  N  N     0  -0.354  -0.0448   0.9812   0.0067
 A2J  C7  C  CR6   0   0.529   0.5791  -1.3814   0.0148
 A2J  C6  C  CR16  0  -0.297  -3.1079  -1.0596   0.0402
 A2J  C8  C  CR6   0  -0.195   0.8507   0.0736   0.0041
 A2J  C1  C  CR16  0  -0.224  -4.0555  -0.0573   0.0445
 A2J  C2  C  CR16  0  -0.242  -3.6834   1.2904   0.0370
 A2J  C3  C  CR16  0  -0.283  -2.3493   1.6292   0.0243
 A2J  C5  C  CR66  0   0.432  -1.7563  -0.7175   0.0279
 A2J  N1  N  NR16  0  -0.732  -0.7622  -1.6598   0.0254
 A2J  O1  O  O     0  -0.383   1.4299  -2.2408   0.0142
 A2J  F1  F  F     0  -0.299   2.9266   0.0324  -1.0869
 A2J  F2  F  F     0  -0.292   2.4050   1.8280  -0.0251
 A2J  F3  F  F     0  -0.299   2.9387   0.0568   1.0716
 A2J  H5  H  HCR6  0   0.251  -3.4095  -2.0991   0.0491
 A2J  H2  H  HCR6  0   0.254  -5.1037  -0.3219   0.0550
 A2J  H3  H  HCR6  0   0.249  -4.4418   2.0596   0.0413
 A2J  H4  H  HCR6  0   0.255  -2.0303   2.6629   0.0210
 A2J  H1  H  HNR6  0   0.394  -1.0121  -2.6393   0.0341
 A2J  C9  C  CT    0   1.063   2.2994   0.5041  -0.0094

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
 A2J  C2  C1  aromatic  1.398  0.020  1.398
 A2J  C2  C3  aromatic  1.377  0.020  1.377
 A2J  C1  C6  aromatic  1.379  0.020  1.379
 A2J  C3  C4  aromatic  1.398  0.020  1.398
 A2J  C6  C5  aromatic  1.394  0.020  1.394
 A2J  C4  C5  aromatic  1.402  0.020  1.402
 A2J  C4  N2  single    1.372  0.020  1.372
 A2J  C5  N1  single    1.370  0.020  1.370
 A2J  N2  C8  double    1.275  0.020  1.275
 A2J  C8  C9  single    1.511  0.020  1.511
 A2J  C8  C7  single    1.480  0.020  1.480
 A2J  F1  C9  single    1.333  0.020  1.333
 A2J  N1  C7  single    1.370  0.020  1.370
 A2J  F3  C9  single    1.333  0.020  1.333
 A2J  C9  F2  single    1.328  0.020  1.328
 A2J  C7  O1  double    1.209  0.020  1.209
 A2J  C6  H5  single    0.930  0.020  1.080
 A2J  C1  H2  single    0.930  0.020  1.080
 A2J  C2  H3  single    0.930  0.020  1.080
 A2J  C3  H4  single    0.930  0.020  1.080
 A2J  N1  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
 A2J  C5  C4  C3  119.62  3.000
 A2J  C5  C4  N2  120.78  3.000
 A2J  C3  C4  N2  119.60  3.000
 A2J  C8  N2  C4  119.80  3.000
 A2J  O1  C7  N1  122.99  3.000
 A2J  O1  C7  C8  124.71  3.000
 A2J  N1  C7  C8  112.30  3.000
 A2J  H5  C6  C5  120.39  3.000
 A2J  H5  C6  C1  120.42  3.000
 A2J  C5  C6  C1  119.19  3.000
 A2J  C9  C8  C7  117.12  3.000
 A2J  C7  C8  N2  124.81  3.000
 A2J  C9  C8  N2  118.07  3.000
 A2J  H2  C1  C2  119.60  3.000
 A2J  H2  C1  C6  119.22  3.000
 A2J  C2  C1  C6  121.17  3.000
 A2J  H3  C2  C3  120.34  3.000
 A2J  H3  C2  C1  119.97  3.000
 A2J  C3  C2  C1  119.69  3.000
 A2J  H4  C3  C2  121.40  3.000
 A2J  H4  C3  C4  118.43  3.000
 A2J  C2  C3  C4  120.17  3.000
 A2J  N1  C5  C6  122.32  3.000
 A2J  N1  C5  C4  117.51  3.000
 A2J  C6  C5  C4  120.17  3.000
 A2J  H1  N1  C5  119.16  3.000
 A2J  H1  N1  C7  116.04  3.000
 A2J  C5  N1  C7  124.81  3.000
 A2J  F3  C9  F2  107.81  3.000
 A2J  F2  C9  F1  107.80  3.000
 A2J  F3  C9  F1  108.12  3.000
 A2J  F2  C9  C8  111.11  3.000
 A2J  F3  C9  C8  110.91  3.000
 A2J  F1  C9  C8  110.94  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
 A2J  CONST_01  C1  C2  C3  C4     0.00   0.0  0
 A2J  CONST_02  C1  C6  C5  C4     0.00   0.0  0
 A2J  CONST_03  C3  C2  C1  C6     0.00   0.0  0
 A2J  CONST_04  C3  C4  C5  C6     0.00   0.0  0
 A2J  CONST_05  C5  C6  C1  C2     0.00   0.0  0
 A2J  CONST_06  C5  C4  C3  C2     0.00   0.0  0
 A2J  CONST_07  C5  N1  C7  C8     0.00   0.0  0
 A2J  CONST_08  O1  C7  N1  C5   180.00   0.0  0
 A2J  CONST_09  H3  C2  C3  C4   180.00   0.0  0
 A2J  CONST_10  H5  C6  C5  C4   180.00   0.0  0
 A2J  CONST_11  H4  C3  C4  N2     0.00   0.0  0
 A2J  CONST_12  H2  C1  C2  C3   180.00   0.0  0
 A2J  CONST_13  H1  N1  C7  C8   180.00   0.0  0
 A2J  Var_01    F1  C9  C8  N2  -120.31  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
 A2J  plan-1  C4  0.020
 A2J  plan-1  N2  0.020
 A2J  plan-1  C7  0.020
 A2J  plan-1  C6  0.020
 A2J  plan-1  C8  0.020
 A2J  plan-1  C1  0.020
 A2J  plan-1  C2  0.020
 A2J  plan-1  C3  0.020
 A2J  plan-1  C5  0.020
 A2J  plan-1  N1  0.020
 A2J  plan-1  O1  0.020
 A2J  plan-1  H5  0.020
 A2J  plan-1  H2  0.020
 A2J  plan-1  H3  0.020
 A2J  plan-1  H4  0.020
 A2J  plan-1  H1  0.020
 A2J  plan-1  C9  0.020

