# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:09:24 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-(trifluoromethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)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
 FCR  FCR  4-(trifluoromethyl)phenol  ligand  16  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FCR
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
 FCR  C1  C  CR6   0  -0.224  -0.0068  -0.0091  -0.3266
 FCR  C2  C  CR16  0  -0.254   1.2239  -0.0378   0.3280
 FCR  C3  C  CR16  0  -0.325   1.2899   0.0193   1.7053
 FCR  C4  C  CR6   0   0.368   0.1160   0.1063   2.4560
 FCR  C5  C  CR16  0  -0.371  -1.1145   0.1350   1.8055
 FCR  C6  C  CR16  0  -0.269  -1.1721   0.0779   0.4224
 FCR  C7  C  CT    0   1.048  -0.0335  -0.0628  -1.8160
 FCR  O4  O  OH1   0  -0.620   0.2330   0.1590   3.7910
 FCR  F1  F  F     0  -0.304  -1.2752  -0.0827  -2.3110
 FCR  F2  F  F     0  -0.318   0.5881   0.9926  -2.3690
 FCR  F3  F  F     0  -0.317   0.5937  -1.1509  -2.2924
 FCR  H2  H  HCR6  0   0.275   2.1476  -0.1060  -0.2331
 FCR  H3  H  HCR6  0   0.276   2.2492  -0.0031   2.2061
 FCR  H5  H  HCR6  0   0.282  -2.0332   0.2030   2.3763
 FCR  H6  H  HCR6  0   0.273  -2.1428   0.1035  -0.0538
 FCR  H4  H  HOH1  0   0.479  -0.6340   0.2330   4.2065

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
 FCR  C1  C2  aromatic  1.394  0.020  1.394
 FCR  C1  C6  aromatic  1.388  0.020  1.388
 FCR  C1  C7  single    1.491  0.020  1.491
 FCR  C2  C3  aromatic  1.380  0.020  1.380
 FCR  C2  H2  single    0.930  0.020  1.080
 FCR  C3  C4  aromatic  1.396  0.020  1.396
 FCR  C3  H3  single    0.930  0.020  1.080
 FCR  C4  C5  aromatic  1.392  0.020  1.392
 FCR  C4  O4  single    1.341  0.020  1.341
 FCR  C5  C6  aromatic  1.386  0.020  1.386
 FCR  C5  H5  single    0.930  0.020  1.080
 FCR  C6  H6  single    0.930  0.020  1.080
 FCR  C7  F1  single    1.337  0.020  1.337
 FCR  C7  F2  single    1.344  0.020  1.344
 FCR  C7  F3  single    1.343  0.020  1.343
 FCR  O4  H4  single    0.850  0.020  0.980

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
 FCR  C7  C1  C6  121.76  3.000
 FCR  C7  C1  C2  118.96  3.000
 FCR  C6  C1  C2  119.28  3.000
 FCR  H2  C2  C3  118.62  3.000
 FCR  H2  C2  C1  120.73  3.000
 FCR  C3  C2  C1  120.65  3.000
 FCR  H3  C3  C4  119.85  3.000
 FCR  H3  C3  C2  120.21  3.000
 FCR  C4  C3  C2  119.94  3.000
 FCR  O4  C4  C5  122.78  3.000
 FCR  O4  C4  C3  117.67  3.000
 FCR  C5  C4  C3  119.55  3.000
 FCR  H5  C5  C6  119.54  3.000
 FCR  H5  C5  C4  120.30  3.000
 FCR  C6  C5  C4  120.16  3.000
 FCR  H6  C6  C5  118.42  3.000
 FCR  H6  C6  C1  121.16  3.000
 FCR  C5  C6  C1  120.42  3.000
 FCR  F3  C7  F2  105.92  3.000
 FCR  F3  C7  F1  106.88  3.000
 FCR  F2  C7  F1  106.79  3.000
 FCR  F3  C7  C1  112.04  3.000
 FCR  F2  C7  C1  112.00  3.000
 FCR  F1  C7  C1  112.78  3.000
 FCR  H4  O4  C4  110.70  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
 FCR  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 FCR  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 FCR  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 FCR  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 FCR  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 FCR  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 FCR  CONST_07  O4  C4  C3  C2  180.00   0.0  0
 FCR  CONST_08  C7  C1  C2  C3  180.00   0.0  0
 FCR  CONST_09  C7  C1  C6  C5  180.00   0.0  0
 FCR  CONST_10  O4  C4  C5  C6  180.00   0.0  0
 FCR  CONST_11  H3  C3  C2  C1  180.00   0.0  0
 FCR  CONST_12  H5  C5  C6  C1  180.00   0.0  0
 FCR  CONST_13  H6  C6  C1  C2  180.00   0.0  0
 FCR  CONST_14  H2  C2  C3  C4  180.00   0.0  0
 FCR  Var_01    F1  C7  C1  C2  177.45  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
 FCR  plan-1  C1  0.020
 FCR  plan-1  C2  0.020
 FCR  plan-1  C3  0.020
 FCR  plan-1  C4  0.020
 FCR  plan-1  C5  0.020
 FCR  plan-1  C6  0.020
 FCR  plan-1  C7  0.020
 FCR  plan-1  O4  0.020
 FCR  plan-1  H2  0.020
 FCR  plan-1  H3  0.020
 FCR  plan-1  H5  0.020
 FCR  plan-1  H6  0.020

