# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:26:49 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-(trifluoromethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(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
 3AE  3AE  '4-(trifluoromethyl)benzoic acid'  ligand  17  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3AE
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
 3AE  O01  O  O      0  -0.586   3.8857   1.1632  -0.0124
 3AE  C01  C  CR16   0  -0.262   1.0948   1.2217   0.0127
 3AE  C02  C  CR6    0  -0.093   1.8159   0.0318  -0.0012
 3AE  F01  F  F      0  -0.315  -2.9381  -0.0058  -1.2699
 3AE  F02  F  F      0  -0.308  -2.9900  -1.0820   0.5896
 3AE  O    O  OC    -1  -0.586   3.9027  -1.0673  -0.0299
 3AE  C03  C  C      0   0.405   3.3427   0.0437  -0.0157
 3AE  C04  C  CR16   0  -0.251  -0.2719  -1.1873   0.0111
 3AE  C05  C  CR6    0  -0.202  -0.9793   0.0094   0.0278
 3AE  C06  C  CR16   0  -0.266   1.1134  -1.1694  -0.0016
 3AE  F    F  F      0  -0.308  -3.0064   1.0696   0.5895
 3AE  C07  C  CT     0   1.048  -2.4733  -0.0021  -0.0095
 3AE  C    C  CR16   0  -0.249  -0.2905   1.2170   0.0260
 3AE  H1   H  HCR6   0   0.244   1.6262   2.1636   0.0141
 3AE  H3   H  HCR6   0   0.245  -0.7889  -2.1378   0.0114
 3AE  H4   H  HCR6   0   0.245   1.6597  -2.1027  -0.0107
 3AE  H5   H  HCR6   0   0.240  -0.8240   2.1583   0.0396

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
 3AE  F01  C07  single    1.343  0.020  1.343
 3AE  F    C07  single    1.338  0.020  1.338
 3AE  F02  C07  single    1.339  0.020  1.339
 3AE  C07  C05  single    1.495  0.020  1.495
 3AE  C05  C    aromatic  1.390  0.020  1.390
 3AE  C05  C04  aromatic  1.390  0.020  1.390
 3AE  C    C01  aromatic  1.385  0.020  1.385
 3AE  C04  C06  aromatic  1.385  0.020  1.385
 3AE  C01  C02  aromatic  1.391  0.020  1.391
 3AE  C06  C02  aromatic  1.391  0.020  1.391
 3AE  C02  C03  single    1.527  0.020  1.527
 3AE  C03  O01  deloc     1.244  0.020  1.244
 3AE  C03  O    deloc     1.244  0.020  1.244
 3AE  C01  H1   single    0.930  0.020  1.080
 3AE  C04  H3   single    0.930  0.020  1.080
 3AE  C06  H4   single    0.930  0.020  1.080
 3AE  C    H5   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
 3AE  H1   C01  C    119.62  3.000
 3AE  H1   C01  C02  119.35  3.000
 3AE  C    C01  C02  121.02  3.000
 3AE  C06  C02  C03  120.76  3.000
 3AE  C03  C02  C01  120.77  3.000
 3AE  C06  C02  C01  118.47  3.000
 3AE  O    C03  C02  116.31  3.000
 3AE  O    C03  O01  127.38  3.000
 3AE  C02  C03  O01  116.31  3.000
 3AE  H3   C04  C06  119.28  3.000
 3AE  H3   C04  C05  120.87  3.000
 3AE  C06  C04  C05  119.85  3.000
 3AE  C    C05  C07  120.13  3.000
 3AE  C    C05  C04  119.71  3.000
 3AE  C07  C05  C04  120.11  3.000
 3AE  H4   C06  C04  119.61  3.000
 3AE  H4   C06  C02  119.34  3.000
 3AE  C04  C06  C02  121.05  3.000
 3AE  F    C07  C05  112.39  3.000
 3AE  C05  C07  F02  112.39  3.000
 3AE  F    C07  F02  106.98  3.000
 3AE  C05  C07  F01  111.67  3.000
 3AE  F02  C07  F01  106.50  3.000
 3AE  F    C07  F01  106.52  3.000
 3AE  H5   C    C05  120.75  3.000
 3AE  H5   C    C01  119.35  3.000
 3AE  C05  C    C01  119.89  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
 3AE  CONST_01  C04  C05  C    C01    0.00   0.0  0
 3AE  CONST_02  C04  C06  C02  C01    0.00   0.0  0
 3AE  CONST_03  C05  C    C01  C02    0.00   0.0  0
 3AE  CONST_04  C05  C04  C06  C02    0.00   0.0  0
 3AE  CONST_05  C    C05  C04  C06    0.00   0.0  0
 3AE  CONST_06  C    C01  C02  C06    0.00   0.0  0
 3AE  CONST_07  C07  C05  C    C01  180.00   0.0  0
 3AE  CONST_08  C    C01  C02  C03  180.00   0.0  0
 3AE  CONST_09  C04  C06  C02  C03  180.00   0.0  0
 3AE  CONST_10  C07  C05  C04  C06  180.00   0.0  0
 3AE  CONST_11  H4   C06  C02  C01  180.00   0.0  0
 3AE  CONST_12  H5   C    C01  C02  180.00   0.0  0
 3AE  CONST_13  H3   C04  C06  C02  180.00   0.0  0
 3AE  CONST_14  H1   C01  C    C05  180.00   0.0  0
 3AE  Var_01    C01  C02  C03  O01    0.09  30.0  2
 3AE  Var_02    C    C05  C07  F01   89.09  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
 3AE  plan-1  C01  0.020
 3AE  plan-1  C02  0.020
 3AE  plan-1  C03  0.020
 3AE  plan-1  C04  0.020
 3AE  plan-1  C05  0.020
 3AE  plan-1  C06  0.020
 3AE  plan-1  C07  0.020
 3AE  plan-1  C    0.020
 3AE  plan-1  H1   0.020
 3AE  plan-1  H3   0.020
 3AE  plan-1  H4   0.020
 3AE  plan-1  H5   0.020
 3AE  plan-2  O01  0.020
 3AE  plan-2  C02  0.020
 3AE  plan-2  O    0.020
 3AE  plan-2  C03  0.020

