# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:27:37 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2
#
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
 UG5  UG5  4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde  ligand  24  17  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UG5
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
 UG5  C02  C  C1    0   0.120  19.7708  -20.8149  -4.4275
 UG5  C03  C  CR6   0  -0.017  19.1084  -21.2012  -3.1705
 UG5  C04  C  CR16  0  -0.256  17.8814  -21.8639  -3.1714
 UG5  C05  C  CR16  0  -0.280  17.2789  -22.2144  -1.9797
 UG5  C06  C  CR6   0   0.378  17.8960  -21.8850  -0.7750
 UG5  C08  C  CR15  0   0.103  17.8954  -22.6319   1.5844
 UG5  C10  C  CR5   0  -0.186  15.8269  -22.5476   2.0183
 UG5  C11  C  CT    0   1.055  14.6015  -22.6157   2.8443
 UG5  C15  C  CR15  0  -0.068  15.9336  -22.1699   0.7151
 UG5  C16  C  CR16  0  -0.282  19.1148  -21.2183  -0.7599
 UG5  C17  C  CR16  0  -0.266  19.7201  -20.8894  -1.9606
 UG5  F12  F  F     0  -0.313  14.4832  -23.7923   3.4702
 UG5  F13  F  F     0  -0.316  14.5882  -21.6781   3.8037
 UG5  F14  F  F     0  -0.305  13.5045  -22.4372   2.1018
 UG5  N07  N  NR5   0  -0.539  17.2731  -22.2207   0.4445
 UG5  N09  N  N     0  -0.435  17.0492  -22.8374   2.5492
 UG5  H1   H  H     0   0.202  20.7402  -20.3021  -4.2959
 UG5  H4   H  HCR6  0   0.277  17.4007  -22.1176  -4.1070
 UG5  H5   H  HCR6  0   0.292  16.3400  -22.7525  -1.9867
 UG5  H6   H  HCR5  0   0.307  18.9626  -22.7852   1.6359
 UG5  H7   H  HCR5  0   0.326  15.2046  -21.8514  -0.0113
 UG5  H8   H  HCR6  0   0.292  19.5803  -20.9368   0.1753
 UG5  H9   H  HCR6  0   0.281  20.6699  -20.3685  -1.9523
 UG5  O1   O  O     0  -0.370  19.3201  -21.0232  -5.5285

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
 UG5  C02  C03  single    1.472  0.020  1.472
 UG5  C04  C03  aromatic  1.395  0.020  1.395
 UG5  C04  C05  aromatic  1.381  0.020  1.381
 UG5  C03  C17  aromatic  1.391  0.020  1.391
 UG5  C05  C06  aromatic  1.393  0.020  1.393
 UG5  C17  C16  aromatic  1.384  0.020  1.384
 UG5  C06  C16  aromatic  1.389  0.020  1.389
 UG5  C06  N07  single    1.410  0.020  1.410
 UG5  N07  C15  aromatic  1.368  0.020  1.368
 UG5  N07  C08  aromatic  1.362  0.020  1.362
 UG5  C15  C10  aromatic  1.361  0.020  1.361
 UG5  C08  N09  aromatic  1.300  0.020  1.300
 UG5  C10  N09  aromatic  1.364  0.020  1.364
 UG5  C10  C11  single    1.479  0.020  1.479
 UG5  F14  C11  single    1.337  0.020  1.337
 UG5  C11  F12  single    1.338  0.020  1.338
 UG5  C11  F13  single    1.342  0.020  1.342
 UG5  C02  H1   single    0.930  0.020  1.080
 UG5  C04  H4   single    0.930  0.020  1.080
 UG5  C05  H5   single    0.930  0.020  1.080
 UG5  C08  H6   single    0.930  0.020  1.080
 UG5  C15  H7   single    0.930  0.020  1.080
 UG5  C16  H8   single    0.930  0.020  1.080
 UG5  C17  H9   single    0.930  0.020  1.080
 UG5  C02  O1   double    1.208  0.020  1.208

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
 UG5  O1   C02  H1   121.08  3.000
 UG5  O1   C02  C03  124.41  3.000
 UG5  H1   C02  C03  114.51  3.000
 UG5  C17  C03  C04  119.60  3.000
 UG5  C17  C03  C02  119.07  3.000
 UG5  C04  C03  C02  121.32  3.000
 UG5  H4   C04  C05  119.54  3.000
 UG5  H4   C04  C03  120.19  3.000
 UG5  C05  C04  C03  120.27  3.000
 UG5  H5   C05  C06  120.50  3.000
 UG5  H5   C05  C04  119.95  3.000
 UG5  C06  C05  C04  119.54  3.000
 UG5  N07  C06  C16  119.50  3.000
 UG5  N07  C06  C05  119.73  3.000
 UG5  C16  C06  C05  120.77  3.000
 UG5  H6   C08  N09  125.86  3.000
 UG5  H6   C08  N07  122.31  3.000
 UG5  N09  C08  N07  111.81  3.000
 UG5  N09  C10  C15  111.19  3.000
 UG5  N09  C10  C11  121.01  3.000
 UG5  C15  C10  C11  127.76  3.000
 UG5  F14  C11  F13  107.20  3.000
 UG5  F13  C11  F12  106.21  3.000
 UG5  F14  C11  F12  107.74  3.000
 UG5  F13  C11  C10  112.04  3.000
 UG5  F12  C11  C10  112.02  3.000
 UG5  F14  C11  C10  111.31  3.000
 UG5  H7   C15  N07  122.70  3.000
 UG5  H7   C15  C10  132.43  3.000
 UG5  N07  C15  C10  104.83  3.000
 UG5  H8   C16  C17  119.98  3.000
 UG5  H8   C16  C06  120.78  3.000
 UG5  C17  C16  C06  119.22  3.000
 UG5  H9   C17  C16  119.40  3.000
 UG5  H9   C17  C03  120.00  3.000
 UG5  C16  C17  C03  120.59  3.000
 UG5  C15  N07  C08  107.04  3.000
 UG5  C08  N07  C06  126.43  3.000
 UG5  C15  N07  C06  126.52  3.000
 UG5  C10  N09  C08  105.13  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
 UG5  CONST_01  C06  C05  C04  C03    0.00   0.0  0
 UG5  CONST_02  C06  C16  C17  C03    0.00   0.0  0
 UG5  CONST_03  C16  C17  C03  C04    0.00   0.0  0
 UG5  CONST_04  C16  C06  C05  C04    0.00   0.0  0
 UG5  CONST_05  N07  C06  C05  C04  180.00   0.0  0
 UG5  CONST_06  C17  C03  C04  C05    0.00   0.0  0
 UG5  CONST_07  C17  C16  C06  C05    0.00   0.0  0
 UG5  CONST_10  C10  C15  N07  C06  180.00   0.0  0
 UG5  CONST_11  N09  C08  N07  C06  180.00   0.0  0
 UG5  CONST_13  C10  C15  N07  C08    0.00   0.0  0
 UG5  CONST_14  C15  C10  N09  C08    0.00   0.0  0
 UG5  CONST_15  N07  C08  N09  C10    0.00   0.0  0
 UG5  CONST_17  N09  C08  N07  C15    0.00   0.0  0
 UG5  CONST_18  N07  C06  C16  C17  180.00   0.0  0
 UG5  CONST_19  N09  C10  C15  N07    0.00   0.0  0
 UG5  CONST_20  C05  C04  C03  C02  180.00   0.0  0
 UG5  CONST_21  C16  C17  C03  C02  180.00   0.0  0
 UG5  CONST_22  C11  C10  N09  C08  180.00   0.0  0
 UG5  CONST_23  N07  C15  C10  C11  180.00   0.0  0
 UG5  CONST_24  H5   C05  C04  C03  180.00   0.0  0
 UG5  CONST_25  H8   C16  C17  C03  180.00   0.0  0
 UG5  CONST_26  H9   C17  C03  C04  180.00   0.0  0
 UG5  CONST_27  H4   C04  C05  C06  180.00   0.0  0
 UG5  CONST_28  H7   C15  N07  C06    0.00   0.0  0
 UG5  CONST_29  H6   C08  N07  C06    0.00   0.0  0
 UG5  Var_01    O1   C02  C03  C04    0.51  30.0  2
 UG5  Var_02    F14  C11  C10  C15    9.11  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
 UG5  plan-1  C06  0.020
 UG5  plan-1  C08  0.020
 UG5  plan-1  C10  0.020
 UG5  plan-1  C11  0.020
 UG5  plan-1  C15  0.020
 UG5  plan-1  N07  0.020
 UG5  plan-1  N09  0.020
 UG5  plan-1  H6   0.020
 UG5  plan-1  H7   0.020
 UG5  plan-2  C02  0.020
 UG5  plan-2  C03  0.020
 UG5  plan-2  C04  0.020
 UG5  plan-2  C05  0.020
 UG5  plan-2  C06  0.020
 UG5  plan-2  C16  0.020
 UG5  plan-2  C17  0.020
 UG5  plan-2  N07  0.020
 UG5  plan-2  H4   0.020
 UG5  plan-2  H5   0.020
 UG5  plan-2  H8   0.020
 UG5  plan-2  H9   0.020
 UG5  plan-3  C02  0.020
 UG5  plan-3  C03  0.020
 UG5  plan-3  H1   0.020
 UG5  plan-3  O1   0.020

