# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 17:54:56 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-bromanyl-5-(trifluoromethyl)benzene-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(cc(Br)c1N)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
 UFV  UFV  3-bromanyl-5-(trifluoromethyl)benzene-1,2-diamine  ligand  19  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UFV
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
 UFV  C1    C   CR6   0  -0.173   0.9337  -0.0322   0.0575
 UFV  C2    C   CR16  0  -0.308  -0.2841  -0.7027   0.0512
 UFV  C3    C   CR6   0  -0.213  -1.4504   0.0347  -0.0052
 UFV  C4    C   CR16  0  -0.350  -1.3963   1.4281  -0.0271
 UFV  C5    C   CR6   0   0.266  -0.1851   2.0931  -0.0144
 UFV  C6    C   CR6   0   0.314   1.0293   1.3570   0.0040
 UFV  N1    N   NH2   0  -0.843   2.2076   2.0582   0.0212
 UFV  N2    N   NH2   0  -0.861  -0.1012   3.4770  -0.0762
 UFV  BR    BR  BR    0  -0.043   2.5140  -1.0702   0.1243
 UFV  C7    C   CT    0   1.050  -2.7845  -0.6300  -0.0421
 UFV  F1    F   F     0  -0.304  -2.7066  -1.9567   0.1027
 UFV  F2    F   F     0  -0.317  -3.5993  -0.1789   0.9252
 UFV  F3    F   F     0  -0.318  -3.4259  -0.4029  -1.2009
 UFV  H2    H   HCR6  0   0.281  -0.3021  -1.7826   0.0845
 UFV  H4    H   HCR6  0   0.276  -2.3057   2.0177  -0.0419
 UFV  H21N  H   HNH2  0   0.385  -0.9958   3.9364   0.0068
 UFV  H22N  H   HNH2  0   0.380   0.5462   3.8803   0.5879
 UFV  H11N  H   HNH2  0   0.389   3.0522   1.5423  -0.1679
 UFV  H12N  H   HNH2  0   0.389   2.1885   2.9295  -0.4890

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
 UFV  C1  C2    aromatic  1.390  0.020  1.390
 UFV  C1  C6    aromatic  1.393  0.020  1.393
 UFV  C1  BR    single    1.892  0.020  1.892
 UFV  C2  C3    aromatic  1.381  0.020  1.381
 UFV  C3  C4    aromatic  1.395  0.020  1.395
 UFV  C3  C7    single    1.491  0.020  1.491
 UFV  C4  C5    aromatic  1.382  0.020  1.382
 UFV  C5  C6    aromatic  1.420  0.020  1.420
 UFV  C5  N2    single    1.388  0.020  1.388
 UFV  C6  N1    single    1.371  0.020  1.371
 UFV  C7  F1    single    1.337  0.020  1.337
 UFV  C7  F2    single    1.343  0.020  1.343
 UFV  C7  F3    single    1.344  0.020  1.344
 UFV  C2  H2    single    0.930  0.020  1.080
 UFV  C4  H4    single    0.930  0.020  1.080
 UFV  N2  H21N  single    0.890  0.020  1.040
 UFV  N2  H22N  single    0.890  0.020  1.040
 UFV  N1  H11N  single    0.890  0.020  1.040
 UFV  N1  H12N  single    0.890  0.020  1.040

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
 UFV  BR    C1  C6    119.41  3.000
 UFV  BR    C1  C2    117.85  3.000
 UFV  C6    C1  C2    122.73  3.000
 UFV  H2    C2  C3    121.39  3.000
 UFV  H2    C2  C1    119.77  3.000
 UFV  C3    C2  C1    118.85  3.000
 UFV  C7    C3  C4    118.67  3.000
 UFV  C7    C3  C2    121.24  3.000
 UFV  C4    C3  C2    120.09  3.000
 UFV  H4    C4  C5    118.27  3.000
 UFV  H4    C4  C3    120.75  3.000
 UFV  C5    C4  C3    120.98  3.000
 UFV  N2    C5  C6    117.76  3.000
 UFV  N2    C5  C4    122.18  3.000
 UFV  C6    C5  C4    120.01  3.000
 UFV  N1    C6  C5    118.03  3.000
 UFV  N1    C6  C1    124.63  3.000
 UFV  C5    C6  C1    117.29  3.000
 UFV  H12N  N1  H11N  111.27  3.000
 UFV  H12N  N1  C6    114.75  3.000
 UFV  H11N  N1  C6    117.13  3.000
 UFV  H22N  N2  H21N  109.39  3.000
 UFV  H22N  N2  C5    114.03  3.000
 UFV  H21N  N2  C5    113.37  3.000
 UFV  F3    C7  F2    105.95  3.000
 UFV  F3    C7  F1    106.79  3.000
 UFV  F2    C7  F1    106.90  3.000
 UFV  F3    C7  C3    111.91  3.000
 UFV  F2    C7  C3    112.04  3.000
 UFV  F1    C7  C3    112.81  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
 UFV  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 UFV  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 UFV  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 UFV  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 UFV  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 UFV  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 UFV  CONST_07  C7    C3  C2  C1  180.00   0.0  0
 UFV  CONST_08  N2    C5  C6  C1  180.00   0.0  0
 UFV  CONST_09  N1    C6  C1  C2  180.00   0.0  0
 UFV  CONST_10  BR    C1  C2  C3  180.00   0.0  0
 UFV  CONST_11  N2    C5  C4  C3  180.00   0.0  0
 UFV  CONST_12  N1    C6  C5  C4  180.00   0.0  0
 UFV  CONST_13  C7    C3  C4  C5  180.00   0.0  0
 UFV  CONST_14  BR    C1  C6  C5  180.00   0.0  0
 UFV  CONST_15  H4    C4  C3  C2  180.00   0.0  0
 UFV  CONST_16  H2    C2  C3  C4  180.00   0.0  0
 UFV  CONST_19  H21N  N2  C5  C4    0.00   0.0  0
 UFV  Var_01    F1    C7  C3  C2    5.48  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
 UFV  plan-1  C1    0.020
 UFV  plan-1  C2    0.020
 UFV  plan-1  C3    0.020
 UFV  plan-1  C4    0.020
 UFV  plan-1  C5    0.020
 UFV  plan-1  C6    0.020
 UFV  plan-1  N1    0.020
 UFV  plan-1  N2    0.020
 UFV  plan-1  BR    0.020
 UFV  plan-1  C7    0.020
 UFV  plan-1  H2    0.020
 UFV  plan-1  H4    0.020
 UFV  plan-2  C6    0.020
 UFV  plan-2  N1    0.020
 UFV  plan-2  H11N  0.020
 UFV  plan-2  H12N  0.020
 UFV  plan-3  C5    0.020
 UFV  plan-3  N2    0.020
 UFV  plan-3  H21N  0.020
 UFV  plan-3  H22N  0.020

