# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:46:57 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-(trifluoromethyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(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
 ANI  ANI  4-(trifluoromethyl)aniline  ligand  17  11  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ANI
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
 ANI  N    N  NH2   0  -0.854  36.3061  19.1203  37.7241
 ANI  C1   C  CR6   0   0.329  35.9705  18.1996  38.6751
 ANI  C2   C  CR16  0  -0.314  35.3593  18.5950  39.8762
 ANI  C3   C  CR16  0  -0.262  35.0759  17.6723  40.8605
 ANI  C4   C  CR6   0  -0.236  35.3900  16.3245  40.6891
 ANI  C5   C  CR16  0  -0.276  35.9840  15.9218  39.4981
 ANI  C6   C  CR16  0  -0.315  36.2713  16.8408  38.5066
 ANI  C7   C  CT    0   1.045  35.0574  15.3583  41.7689
 ANI  F1   F  F     0  -0.307  35.5805  14.1442  41.5606
 ANI  F2   F  F     0  -0.319  35.4984  15.7711  42.9699
 ANI  F3   F  F     0  -0.321  33.7303  15.1826  41.9086
 ANI  HN1  H  HNH2  0   0.387  36.4709  18.7821  36.7902
 ANI  HN2  H  HNH2  0   0.387  35.8273  20.0054  37.7499
 ANI  H2   H  HCR6  0   0.264  35.1091  19.6376  40.0308
 ANI  H3   H  HCR6  0   0.266  34.6047  18.0182  41.7725
 ANI  H5   H  HCR6  0   0.263  36.2330  14.8833  39.3248
 ANI  H6   H  HCR6  0   0.263  36.7372  16.5051  37.5880

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
 ANI  N   C1   single    1.366  0.020  1.366
 ANI  N   HN1  single    0.890  0.020  1.040
 ANI  N   HN2  single    0.890  0.020  1.040
 ANI  C1  C2   aromatic  1.404  0.020  1.404
 ANI  C1  C6   aromatic  1.402  0.020  1.402
 ANI  C2  C3   aromatic  1.379  0.020  1.379
 ANI  C2  H2   single    0.930  0.020  1.080
 ANI  C3  C4   aromatic  1.394  0.020  1.394
 ANI  C3  H3   single    0.930  0.020  1.080
 ANI  C4  C5   aromatic  1.390  0.020  1.390
 ANI  C4  C7   single    1.487  0.020  1.487
 ANI  C5  C6   aromatic  1.382  0.020  1.382
 ANI  C5  H5   single    0.930  0.020  1.080
 ANI  C6  H6   single    0.930  0.020  1.080
 ANI  C7  F1   single    1.338  0.020  1.338
 ANI  C7  F2   single    1.344  0.020  1.344
 ANI  C7  F3   single    1.346  0.020  1.346

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
 ANI  HN2  N   HN1  113.39  3.000
 ANI  HN2  N   C1   117.26  3.000
 ANI  HN1  N   C1   117.38  3.000
 ANI  C6   C1  C2   117.97  3.000
 ANI  C6   C1  N    121.13  3.000
 ANI  C2   C1  N    120.85  3.000
 ANI  H2   C2  C3   119.66  3.000
 ANI  H2   C2  C1   119.57  3.000
 ANI  C3   C2  C1   120.77  3.000
 ANI  H3   C3  C4   120.67  3.000
 ANI  H3   C3  C2   118.47  3.000
 ANI  C4   C3  C2   120.85  3.000
 ANI  C7   C4  C5   121.97  3.000
 ANI  C7   C4  C3   119.24  3.000
 ANI  C5   C4  C3   118.78  3.000
 ANI  H5   C5  C6   118.39  3.000
 ANI  H5   C5  C4   120.89  3.000
 ANI  C6   C5  C4   120.71  3.000
 ANI  H6   C6  C5   119.45  3.000
 ANI  H6   C6  C1   119.64  3.000
 ANI  C5   C6  C1   120.91  3.000
 ANI  F3   C7  F2   105.71  3.000
 ANI  F3   C7  F1   106.45  3.000
 ANI  F2   C7  F1   106.82  3.000
 ANI  F3   C7  C4   112.38  3.000
 ANI  F2   C7  C4   112.08  3.000
 ANI  F1   C7  C4   112.90  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
 ANI  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 ANI  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 ANI  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 ANI  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 ANI  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 ANI  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 ANI  CONST_07  C3  C2  C1  N    180.00   0.0  0
 ANI  CONST_08  C5  C6  C1  N    180.00   0.0  0
 ANI  CONST_09  C7  C4  C3  C2   180.00   0.0  0
 ANI  CONST_10  C7  C4  C5  C6   180.00   0.0  0
 ANI  CONST_11  H3  C3  C2  C1   180.00   0.0  0
 ANI  CONST_12  H5  C5  C6  C1   180.00   0.0  0
 ANI  CONST_13  H6  C6  C1  C2   180.00   0.0  0
 ANI  CONST_14  H2  C2  C3  C4   180.00   0.0  0
 ANI  Var_01    F1  C7  C4  C3  -171.00  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
 ANI  plan-1  N    0.020
 ANI  plan-1  C1   0.020
 ANI  plan-1  C2   0.020
 ANI  plan-1  C3   0.020
 ANI  plan-1  C4   0.020
 ANI  plan-1  C5   0.020
 ANI  plan-1  C6   0.020
 ANI  plan-1  C7   0.020
 ANI  plan-1  H2   0.020
 ANI  plan-1  H3   0.020
 ANI  plan-1  H5   0.020
 ANI  plan-1  H6   0.020
 ANI  plan-2  N    0.020
 ANI  plan-2  C1   0.020
 ANI  plan-2  HN1  0.020
 ANI  plan-2  HN2  0.020

