# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:19:27 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-phenyl-2-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccccc1C(=O)Nc2ccccc2
#
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
 TFZ  TFZ  N-phenyl-2-(trifluoromethyl)benzamide  ligand  29  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TFZ
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
 TFZ  N    N  NH1   0  -0.729   1.1855  -0.7077  -0.0160
 TFZ  O    O  O     0  -0.444   0.2255   0.8443   1.3539
 TFZ  F1   F  F     0  -0.303  -3.1747   1.5512  -1.4790
 TFZ  C2   C  CR6   0  -0.220  -2.2817  -0.1618  -0.1361
 TFZ  F2   F  F     0  -0.313  -1.0422   1.5069  -1.2452
 TFZ  C3   C  CR6   0  -0.038  -1.1639  -0.8189   0.3866
 TFZ  F3   F  F     0  -0.310  -2.2989   2.1403   0.3877
 TFZ  C4   C  CR16  0  -0.257  -1.2792  -2.1439   0.7890
 TFZ  C5   C  CR16  0  -0.232  -2.4932  -2.8096   0.6960
 TFZ  C6   C  CR16  0  -0.238  -3.6002  -2.1528   0.1868
 TFZ  C7   C  CR16  0  -0.281  -3.4917  -0.8355  -0.2361
 TFZ  C8   C  C     0   0.471   0.1462  -0.1227   0.6218
 TFZ  C9   C  CR6   0   0.373   2.5413  -0.3536   0.0026
 TFZ  C10  C  CR16  0  -0.310   3.1110   0.5175   0.9314
 TFZ  C11  C  CR16  0  -0.245   4.4723   0.7873   0.8694
 TFZ  C12  C  CR16  0  -0.270   5.2788   0.2063  -0.0976
 TFZ  C13  C  CR16  0  -0.245   4.7087  -0.6648  -1.0172
 TFZ  C14  C  CR16  0  -0.342   3.3534  -0.9417  -0.9697
 TFZ  HN   H  HNH1  0   0.424   0.9512  -1.4555  -0.6526
 TFZ  H4   H  HCR6  0   0.281  -0.4182  -2.6575   1.1974
 TFZ  H5   H  HCR6  0   0.276  -2.5701  -3.8377   1.0230
 TFZ  H6   H  HCR6  0   0.276  -4.5510  -2.6621   0.1087
 TFZ  H7   H  HCR6  0   0.280  -4.3629  -0.3460  -0.6483
 TFZ  H10  H  HCR6  0   0.279   2.5157   0.9805   1.7007
 TFZ  H11  H  HCR6  0   0.260   4.9033   1.4630   1.5970
 TFZ  H12  H  HCR6  0   0.257   6.3371   0.4271  -0.1344
 TFZ  H13  H  HCR6  0   0.262   5.3189  -1.1322  -1.7788
 TFZ  H14  H  HCR6  0   0.271   2.9169  -1.6196  -1.6940
 TFZ  C1   C  CT    0   1.066  -2.1972   1.2593  -0.6138

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
 TFZ  N    C8   single    1.352  0.020  1.352
 TFZ  N    C9   single    1.401  0.020  1.401
 TFZ  O    C8   double    1.216  0.020  1.216
 TFZ  C1   F1   single    1.338  0.020  1.338
 TFZ  C1   C2   single    1.502  0.020  1.502
 TFZ  C1   F2   single    1.339  0.020  1.339
 TFZ  C1   F3   single    1.338  0.020  1.338
 TFZ  C2   C3   aromatic  1.398  0.020  1.398
 TFZ  C2   C7   aromatic  1.388  0.020  1.388
 TFZ  C3   C4   aromatic  1.390  0.020  1.390
 TFZ  C3   C8   single    1.502  0.020  1.502
 TFZ  C4   C5   aromatic  1.388  0.020  1.388
 TFZ  C5   C6   aromatic  1.384  0.020  1.384
 TFZ  C6   C7   aromatic  1.388  0.020  1.388
 TFZ  C9   C10  aromatic  1.395  0.020  1.395
 TFZ  C9   C14  aromatic  1.397  0.020  1.397
 TFZ  C10  C11  aromatic  1.389  0.020  1.389
 TFZ  C11  C12  aromatic  1.387  0.020  1.387
 TFZ  C12  C13  aromatic  1.389  0.020  1.389
 TFZ  C13  C14  aromatic  1.384  0.020  1.384
 TFZ  N    HN   single    0.860  0.020  1.020
 TFZ  C4   H4   single    0.930  0.020  1.080
 TFZ  C5   H5   single    0.930  0.020  1.080
 TFZ  C6   H6   single    0.930  0.020  1.080
 TFZ  C7   H7   single    0.930  0.020  1.080
 TFZ  C10  H10  single    0.930  0.020  1.080
 TFZ  C11  H11  single    0.930  0.020  1.080
 TFZ  C12  H12  single    0.930  0.020  1.080
 TFZ  C13  H13  single    0.930  0.020  1.080
 TFZ  C14  H14  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
 TFZ  HN   N    C9   114.83  3.000
 TFZ  HN   N    C8   116.06  3.000
 TFZ  C9   N    C8   128.90  3.000
 TFZ  C7   C2   C3   119.72  3.000
 TFZ  C7   C2   C1   119.03  3.000
 TFZ  C3   C2   C1   121.25  3.000
 TFZ  C8   C3   C4   117.97  3.000
 TFZ  C8   C3   C2   122.55  3.000
 TFZ  C4   C3   C2   119.35  3.000
 TFZ  H4   C4   C5   119.57  3.000
 TFZ  H4   C4   C3   119.72  3.000
 TFZ  C5   C4   C3   120.70  3.000
 TFZ  H5   C5   C6   120.36  3.000
 TFZ  H5   C5   C4   119.86  3.000
 TFZ  C6   C5   C4   119.78  3.000
 TFZ  H6   C6   C7   119.59  3.000
 TFZ  H6   C6   C5   120.41  3.000
 TFZ  C7   C6   C5   120.00  3.000
 TFZ  H7   C7   C6   118.88  3.000
 TFZ  H7   C7   C2   120.67  3.000
 TFZ  C6   C7   C2   120.45  3.000
 TFZ  C3   C8   O    121.33  3.000
 TFZ  C3   C8   N    113.33  3.000
 TFZ  O    C8   N    125.31  3.000
 TFZ  C14  C9   C10  119.27  3.000
 TFZ  C14  C9   N    116.55  3.000
 TFZ  C10  C9   N    124.17  3.000
 TFZ  H10  C10  C11  119.33  3.000
 TFZ  H10  C10  C9   121.21  3.000
 TFZ  C11  C10  C9   119.45  3.000
 TFZ  H11  C11  C12  119.91  3.000
 TFZ  H11  C11  C10  118.78  3.000
 TFZ  C12  C11  C10  121.31  3.000
 TFZ  H12  C12  C13  120.47  3.000
 TFZ  H12  C12  C11  120.47  3.000
 TFZ  C13  C12  C11  119.06  3.000
 TFZ  H13  C13  C14  119.34  3.000
 TFZ  H13  C13  C12  120.36  3.000
 TFZ  C14  C13  C12  120.31  3.000
 TFZ  H14  C14  C13  119.77  3.000
 TFZ  H14  C14  C9   119.63  3.000
 TFZ  C13  C14  C9   120.60  3.000
 TFZ  F3   C1   F2   107.26  3.000
 TFZ  F3   C1   C2   112.39  3.000
 TFZ  F2   C1   C2   111.92  3.000
 TFZ  F3   C1   F1   106.56  3.000
 TFZ  F2   C1   F1   106.55  3.000
 TFZ  C2   C1   F1   111.79  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
 TFZ  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 TFZ  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 TFZ  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 TFZ  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 TFZ  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 TFZ  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 TFZ  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 TFZ  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 TFZ  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 TFZ  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 TFZ  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 TFZ  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 TFZ  CONST_13  C11  C10  C9   N     180.00   0.0  0
 TFZ  CONST_14  C13  C14  C9   N     180.00   0.0  0
 TFZ  CONST_15  C4   C3   C2   C1    180.00   0.0  0
 TFZ  CONST_16  C6   C7   C2   C1    180.00   0.0  0
 TFZ  CONST_17  C8   C3   C4   C5    180.00   0.0  0
 TFZ  CONST_18  C8   C3   C2   C7    180.00   0.0  0
 TFZ  CONST_19  H4   C4   C3   C2    180.00   0.0  0
 TFZ  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 TFZ  CONST_21  H7   C7   C2   C3    180.00   0.0  0
 TFZ  CONST_22  H5   C5   C4   C3    180.00   0.0  0
 TFZ  CONST_23  H11  C11  C10  C9    180.00   0.0  0
 TFZ  CONST_24  H13  C13  C14  C9    180.00   0.0  0
 TFZ  CONST_25  H14  C14  C9   C10   180.00   0.0  0
 TFZ  CONST_26  H12  C12  C11  C10   180.00   0.0  0
 TFZ  CONST_27  H10  C10  C11  C12   180.00   0.0  0
 TFZ  CONST_28  C9   N    C8   C3    180.00   0.0  0
 TFZ  CONST_29  C10  C9   N    C8      0.00   0.0  0
 TFZ  CONST_30  C14  C9   N    C8    180.00   0.0  0
 TFZ  CONST_31  HN   N    C9   C10   180.00   0.0  0
 TFZ  CONST_32  C9   N    C8   O       0.00   0.0  0
 TFZ  Var_01    C2   C3   C8   N    -123.60  30.0  3
 TFZ  Var_02    C3   C2   C1   F1    158.02  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
 TFZ  plan-1  C2   0.020
 TFZ  plan-1  C3   0.020
 TFZ  plan-1  C4   0.020
 TFZ  plan-1  C5   0.020
 TFZ  plan-1  C6   0.020
 TFZ  plan-1  C7   0.020
 TFZ  plan-1  C8   0.020
 TFZ  plan-1  H4   0.020
 TFZ  plan-1  H5   0.020
 TFZ  plan-1  H6   0.020
 TFZ  plan-1  H7   0.020
 TFZ  plan-1  C1   0.020
 TFZ  plan-2  N    0.020
 TFZ  plan-2  C9   0.020
 TFZ  plan-2  C10  0.020
 TFZ  plan-2  C11  0.020
 TFZ  plan-2  C12  0.020
 TFZ  plan-2  C13  0.020
 TFZ  plan-2  C14  0.020
 TFZ  plan-2  H10  0.020
 TFZ  plan-2  H11  0.020
 TFZ  plan-2  H12  0.020
 TFZ  plan-2  H13  0.020
 TFZ  plan-2  H14  0.020
 TFZ  plan-3  N    0.020
 TFZ  plan-3  O    0.020
 TFZ  plan-3  C3   0.020
 TFZ  plan-3  C8   0.020
 TFZ  plan-3  C9   0.020
 TFZ  plan-3  HN   0.020

