# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:13:15 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-(trifluoromethyl)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)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
 FBF  FBF  4-(trifluoromethyl)benzenecarboximidamide  ligand  20  13  .  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_FBF
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
 FBF  C1    C  CR16  0  -0.278  -1.1410  -1.1557   0.2506
 FBF  C2    C  CR16  0  -0.264   0.2461  -1.1668   0.2302
 FBF  C3    C  CR6   0  -0.201   0.9436   0.0183   0.0468
 FBF  C4    C  CR16  0  -0.259   0.2495   1.2139  -0.1156
 FBF  C5    C  CR16  0  -0.259  -1.1326   1.2193  -0.0865
 FBF  C6    C  CR6   0   0.054  -1.8445   0.0344   0.0913
 FBF  C7    C  C     0   0.340  -3.3343   0.0775   0.1279
 FBF  N8    N  N     0  -0.646  -3.8978   1.1636   0.4925
 FBF  N9    N  NH2   0  -0.822  -3.9582  -1.0934  -0.1884
 FBF  C10   C  CT    0   1.052   2.4383   0.0233  -0.0244
 FBF  F11   F  F     0  -0.304   2.9828  -1.0570   0.5440
 FBF  F12   F  F     0  -0.314   2.8711   0.0530  -1.2945
 FBF  F13   F  F     0  -0.309   2.9659   1.0936   0.5829
 FBF  H1    H  HCR6  0   0.270  -1.6620  -2.0894   0.4167
 FBF  H2    H  HCR6  0   0.276   0.7636  -2.1064   0.3665
 FBF  H4    H  HCR6  0   0.277   0.7767   2.1470  -0.2657
 FBF  H5    H  HCR6  0   0.267  -1.6695   2.1495  -0.2096
 FBF  HN8   H  H     0   0.328  -4.9104   1.0851   0.4523
 FBF  HN9   H  HNH2  0   0.397  -3.4988  -1.7303  -0.8186
 FBF  HN9A  H  HNH2  0   0.394  -4.9591  -1.0686  -0.3023

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
 FBF  C6   C1    aromatic  1.392  0.020  1.392
 FBF  C2   C1    aromatic  1.387  0.020  1.387
 FBF  C1   H1    single    0.930  0.020  1.080
 FBF  C3   C2    aromatic  1.387  0.020  1.387
 FBF  C2   H2    single    0.930  0.020  1.080
 FBF  C4   C3    aromatic  1.392  0.020  1.392
 FBF  C10  C3    single    1.496  0.020  1.496
 FBF  C4   C5    aromatic  1.382  0.020  1.382
 FBF  C4   H4    single    0.930  0.020  1.080
 FBF  C5   C6    aromatic  1.394  0.020  1.394
 FBF  C5   H5    single    0.930  0.020  1.080
 FBF  C6   C7    single    1.491  0.020  1.491
 FBF  N8   C7    double    1.277  0.020  1.277
 FBF  C7   N9    single    1.364  0.020  1.364
 FBF  N8   HN8   single    0.890  0.020  1.040
 FBF  N9   HN9   single    0.890  0.020  1.040
 FBF  N9   HN9A  single    0.890  0.020  1.040
 FBF  F13  C10   single    1.339  0.020  1.339
 FBF  C10  F12   single    1.342  0.020  1.342
 FBF  C10  F11   single    1.337  0.020  1.337

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
 FBF  H1    C1   C6   120.80  3.000
 FBF  H1    C1   C2   118.48  3.000
 FBF  C6    C1   C2   120.70  3.000
 FBF  H2    C2   C3   121.22  3.000
 FBF  H2    C2   C1   118.92  3.000
 FBF  C3    C2   C1   119.86  3.000
 FBF  C10   C3   C4   119.32  3.000
 FBF  C10   C3   C2   120.76  3.000
 FBF  C4    C3   C2   119.89  3.000
 FBF  H4    C4   C5   119.12  3.000
 FBF  H4    C4   C3   120.92  3.000
 FBF  C5    C4   C3   119.96  3.000
 FBF  H5    C5   C6   119.50  3.000
 FBF  H5    C5   C4   119.83  3.000
 FBF  C6    C5   C4   120.67  3.000
 FBF  C7    C6   C5   119.28  3.000
 FBF  C7    C6   C1   121.80  3.000
 FBF  C5    C6   C1   118.91  3.000
 FBF  N9    C7   N8   126.48  3.000
 FBF  N9    C7   C6   115.25  3.000
 FBF  N8    C7   C6   118.20  3.000
 FBF  HN8   N8   C7   111.27  3.000
 FBF  HN9A  N9   HN9  113.46  3.000
 FBF  HN9A  N9   C7   117.35  3.000
 FBF  HN9   N9   C7   118.65  3.000
 FBF  F13   C10  F12  106.53  3.000
 FBF  F12   C10  F11  106.79  3.000
 FBF  F13   C10  F11  107.02  3.000
 FBF  F11   C10  C3   112.58  3.000
 FBF  F12   C10  C3   111.54  3.000
 FBF  F13   C10  C3   112.01  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
 FBF  CONST_01  C4    C5   C6  C1     0.00   0.0  0
 FBF  CONST_02  C4    C3   C2  C1     0.00   0.0  0
 FBF  CONST_03  C5    C6   C1  C2     0.00   0.0  0
 FBF  CONST_04  C5    C4   C3  C2     0.00   0.0  0
 FBF  CONST_05  C6    C1   C2  C3     0.00   0.0  0
 FBF  CONST_06  C6    C5   C4  C3     0.00   0.0  0
 FBF  CONST_07  C10   C3   C2  C1   180.00   0.0  0
 FBF  CONST_08  C7    C6   C1  C2   180.00   0.0  0
 FBF  CONST_09  C7    C6   C5  C4   180.00   0.0  0
 FBF  CONST_10  C10   C3   C4  C5   180.00   0.0  0
 FBF  CONST_11  H5    C5   C6  C1   180.00   0.0  0
 FBF  CONST_12  H4    C4   C3  C2   180.00   0.0  0
 FBF  CONST_13  H1    C1   C2  C3   180.00   0.0  0
 FBF  CONST_14  H2    C2   C3  C4   180.00   0.0  0
 FBF  CONST_15  HN8   N8   C7  C6   180.00   0.0  0
 FBF  CONST_17  HN9A  N9   C7  C6   180.00   0.0  0
 FBF  Var_01    N8    C7   C6  C1   153.26  30.0  2
 FBF  Var_02    F13   C10  C3  C2  -142.18  30.0  3

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
 FBF  plan-1  C1    0.020
 FBF  plan-1  C2    0.020
 FBF  plan-1  C3    0.020
 FBF  plan-1  C4    0.020
 FBF  plan-1  C5    0.020
 FBF  plan-1  C6    0.020
 FBF  plan-1  C7    0.020
 FBF  plan-1  C10   0.020
 FBF  plan-1  H1    0.020
 FBF  plan-1  H2    0.020
 FBF  plan-1  H4    0.020
 FBF  plan-1  H5    0.020
 FBF  plan-2  C6    0.020
 FBF  plan-2  C7    0.020
 FBF  plan-2  N8    0.020
 FBF  plan-2  N9    0.020
 FBF  plan-2  HN8   0.020
 FBF  plan-2  HN9   0.020
 FBF  plan-2  HN9A  0.020

