# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 21:10:45 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 5-(trifluoromethyl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1[nH]cnc1
#
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
 1DQ  1DQ  5-(trifluoromethyl)-1H-imidazole  ligand  12  9  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1DQ
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
 1DQ  FAA  F  F     0  -0.315  -1.6018   0.8610   0.9165
 1DQ  CAI  C  CT    0   1.073  -1.1159   0.0227  -0.0108
 1DQ  FAB  F  F     0  -0.300  -1.6465  -1.1806   0.2122
 1DQ  FAC  F  F     0  -0.315  -1.5866   0.4575  -1.1897
 1DQ  CAH  C  CR5   0  -0.011   0.3574  -0.0472   0.0153
 1DQ  CAE  C  CR15  0  -0.203   1.2008  -1.1166   0.1299
 1DQ  NAG  N  N     0  -0.434   2.4923  -0.6938   0.0882
 1DQ  CAD  C  CR15  0   0.110   2.4331   0.6081  -0.0498
 1DQ  NAF  N  NR15  0  -0.610   1.1654   1.0479  -0.1002
 1DQ  H1   H  HCR5  0   0.277   0.9416  -2.1582   0.2380
 1DQ  H3   H  HCR5  0   0.293   3.2748   1.2795  -0.1178
 1DQ  H4   H  HNR5  0   0.434   0.8818   2.0118  -0.1953

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
 1DQ  FAB  CAI  single    1.334  0.020  1.334
 1DQ  NAF  CAD  aromatic  1.343  0.020  1.343
 1DQ  NAF  CAH  aromatic  1.366  0.020  1.366
 1DQ  CAD  NAG  aromatic  1.311  0.020  1.311
 1DQ  CAH  CAI  single    1.475  0.020  1.475
 1DQ  CAH  CAE  aromatic  1.367  0.020  1.367
 1DQ  CAI  FAC  single    1.342  0.020  1.342
 1DQ  CAI  FAA  single    1.341  0.020  1.341
 1DQ  NAG  CAE  aromatic  1.360  0.020  1.360
 1DQ  CAE  H1   single    0.930  0.020  1.080
 1DQ  CAD  H3   single    0.930  0.020  1.080
 1DQ  NAF  H4   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
 1DQ  CAH  CAI  FAC  112.41  3.000
 1DQ  FAC  CAI  FAB  107.44  3.000
 1DQ  CAH  CAI  FAB  110.58  3.000
 1DQ  FAC  CAI  FAA  106.14  3.000
 1DQ  CAH  CAI  FAA  112.28  3.000
 1DQ  FAB  CAI  FAA  107.71  3.000
 1DQ  NAF  CAH  CAE  105.63  3.000
 1DQ  CAE  CAH  CAI  130.91  3.000
 1DQ  NAF  CAH  CAI  123.46  3.000
 1DQ  H1   CAE  NAG  122.11  3.000
 1DQ  H1   CAE  CAH  127.99  3.000
 1DQ  NAG  CAE  CAH  109.90  3.000
 1DQ  CAD  NAG  CAE  105.62  3.000
 1DQ  H3   CAD  NAF  122.03  3.000
 1DQ  H3   CAD  NAG  126.13  3.000
 1DQ  NAF  CAD  NAG  111.84  3.000
 1DQ  H4   NAF  CAD  125.57  3.000
 1DQ  H4   NAF  CAH  127.41  3.000
 1DQ  CAD  NAF  CAH  107.02  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
 1DQ  CONST_01  NAG  CAD  NAF  CAH    0.00   0.0  0
 1DQ  CONST_02  CAD  NAG  CAE  CAH    0.00   0.0  0
 1DQ  CONST_03  CAD  NAF  CAH  CAE    0.00   0.0  0
 1DQ  CONST_04  NAF  CAD  NAG  CAE    0.00   0.0  0
 1DQ  CONST_05  NAF  CAH  CAE  NAG    0.00   0.0  0
 1DQ  CONST_06  CAD  NAF  CAH  CAI  180.00   0.0  0
 1DQ  CONST_07  NAG  CAE  CAH  CAI  180.00   0.0  0
 1DQ  CONST_08  H3   CAD  NAF  CAH  180.00   0.0  0
 1DQ  CONST_09  H4   NAF  CAH  CAE  180.00   0.0  0
 1DQ  CONST_10  H1   CAE  NAG  CAD  180.00   0.0  0
 1DQ  Var_01    NAF  CAH  CAI  FAA  -55.49  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
 1DQ  plan-1  CAI  0.020
 1DQ  plan-1  CAH  0.020
 1DQ  plan-1  CAE  0.020
 1DQ  plan-1  NAG  0.020
 1DQ  plan-1  CAD  0.020
 1DQ  plan-1  NAF  0.020
 1DQ  plan-1  H1   0.020
 1DQ  plan-1  H3   0.020
 1DQ  plan-1  H4   0.020

