# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:40:44 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-(trifluoromethyl)benzene-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1N)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
 X0V  X0V  4-(trifluoromethyl)benzene-1,2-diamine  ligand  19  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_X0V
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
 X0V  C1    C  CT    0   1.043   2.0012   0.0781   0.0320
 X0V  C2    C  CR6   0  -0.221   0.5295  -0.1390  -0.0284
 X0V  C3    C  CR6   0   0.259  -1.7042   0.7950   0.0420
 X0V  C4    C  CR16  0  -0.355  -0.3285   0.9593   0.0400
 X0V  C6    C  CR6   0   0.258  -2.2435  -0.5116  -0.0088
 X0V  C7    C  CR16  0  -0.307   0.0027  -1.4183  -0.1053
 X0V  F1    F  F     0  -0.322   2.4426   0.2227   1.2964
 X0V  F2    F  F     0  -0.310   2.6946  -0.9407  -0.4931
 X0V  F3    F  F     0  -0.315   2.3840   1.1864  -0.6212
 X0V  C8    C  CR16  0  -0.320  -1.3736  -1.5937  -0.0935
 X0V  N1    N  NH2   0  -0.861  -2.5803   1.8698   0.1472
 X0V  N2    N  NH2   0  -0.851  -3.6149  -0.6678  -0.0243
 X0V  H4    H  HCR6  0   0.266   0.0688   1.9670   0.0811
 X0V  H7    H  HCR6  0   0.260   0.6415  -2.2888  -0.1647
 X0V  H11N  H  HNH2  0   0.379  -2.1320   2.7688   0.0549
 X0V  H12N  H  HNH2  0   0.375  -3.3693   1.8188  -0.4833
 X0V  H8    H  HCR6  0   0.261  -1.7823  -2.5963  -0.1379
 X0V  H21N  H  HNH2  0   0.378  -4.1233  -0.0164   0.5568
 X0V  H22N  H  HNH2  0   0.382  -3.9318  -1.6115   0.1371

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
 X0V  C1  C2    single    1.489  0.020  1.489
 X0V  C1  F1    single    1.347  0.020  1.347
 X0V  C1  F2    single    1.340  0.020  1.340
 X0V  C1  F3    single    1.342  0.020  1.342
 X0V  C2  C4    aromatic  1.395  0.020  1.395
 X0V  C2  C7    aromatic  1.386  0.020  1.386
 X0V  C3  C4    aromatic  1.386  0.020  1.386
 X0V  C3  C6    aromatic  1.414  0.020  1.414
 X0V  C3  N1    single    1.391  0.020  1.391
 X0V  C6  C8    aromatic  1.391  0.020  1.391
 X0V  C6  N2    single    1.380  0.020  1.380
 X0V  C7  C8    aromatic  1.388  0.020  1.388
 X0V  C4  H4    single    0.930  0.020  1.080
 X0V  C7  H7    single    0.930  0.020  1.080
 X0V  N1  H11N  single    0.890  0.020  1.040
 X0V  N1  H12N  single    0.890  0.020  1.040
 X0V  C8  H8    single    0.930  0.020  1.080
 X0V  N2  H21N  single    0.890  0.020  1.040
 X0V  N2  H22N  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
 X0V  F3    C1  F2    106.83  3.000
 X0V  F3    C1  F1    105.94  3.000
 X0V  F2    C1  F1    106.26  3.000
 X0V  F3    C1  C2    112.50  3.000
 X0V  F2    C1  C2    112.63  3.000
 X0V  F1    C1  C2    112.19  3.000
 X0V  C7    C2  C4    119.72  3.000
 X0V  C7    C2  C1    120.84  3.000
 X0V  C4    C2  C1    119.41  3.000
 X0V  N1    C3  C6    118.46  3.000
 X0V  N1    C3  C4    122.28  3.000
 X0V  C6    C3  C4    119.21  3.000
 X0V  H4    C4  C3    118.30  3.000
 X0V  H4    C4  C2    120.55  3.000
 X0V  C3    C4  C2    121.15  3.000
 X0V  N2    C6  C8    122.18  3.000
 X0V  N2    C6  C3    118.93  3.000
 X0V  C8    C6  C3    118.84  3.000
 X0V  H7    C7  C8    118.99  3.000
 X0V  H7    C7  C2    121.45  3.000
 X0V  C8    C7  C2    119.56  3.000
 X0V  H8    C8  C7    119.39  3.000
 X0V  H8    C8  C6    119.11  3.000
 X0V  C7    C8  C6    121.50  3.000
 X0V  H12N  N1  H11N  109.55  3.000
 X0V  H12N  N1  C3    113.92  3.000
 X0V  H11N  N1  C3    113.69  3.000
 X0V  H22N  N2  H21N  110.69  3.000
 X0V  H22N  N2  C6    114.60  3.000
 X0V  H21N  N2  C6    114.87  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
 X0V  CONST_01  C6    C3  C4  C2    0.00   0.0  0
 X0V  CONST_02  C6    C8  C7  C2    0.00   0.0  0
 X0V  CONST_03  C7    C2  C4  C3    0.00   0.0  0
 X0V  CONST_04  C7    C8  C6  C3    0.00   0.0  0
 X0V  CONST_05  C8    C7  C2  C4    0.00   0.0  0
 X0V  CONST_06  C8    C6  C3  C4    0.00   0.0  0
 X0V  CONST_07  C3    C4  C2  C1  180.00   0.0  0
 X0V  CONST_08  C8    C7  C2  C1  180.00   0.0  0
 X0V  CONST_09  N1    C3  C4  C2  180.00   0.0  0
 X0V  CONST_10  N2    C6  C3  C4  180.00   0.0  0
 X0V  CONST_11  N2    C6  C8  C7  180.00   0.0  0
 X0V  CONST_12  N1    C3  C6  C8  180.00   0.0  0
 X0V  CONST_13  H8    C8  C7  C2  180.00   0.0  0
 X0V  CONST_14  H7    C7  C2  C4  180.00   0.0  0
 X0V  CONST_15  H4    C4  C3  C6  180.00   0.0  0
 X0V  CONST_17  H22N  N2  C6  C3  180.00   0.0  0
 X0V  CONST_18  H11N  N1  C3  C4    0.00   0.0  0
 X0V  Var_01    F1    C1  C2  C4   81.85  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
 X0V  plan-1  C1    0.020
 X0V  plan-1  C2    0.020
 X0V  plan-1  C3    0.020
 X0V  plan-1  C4    0.020
 X0V  plan-1  C6    0.020
 X0V  plan-1  C7    0.020
 X0V  plan-1  C8    0.020
 X0V  plan-1  N1    0.020
 X0V  plan-1  N2    0.020
 X0V  plan-1  H4    0.020
 X0V  plan-1  H7    0.020
 X0V  plan-1  H8    0.020
 X0V  plan-2  C3    0.020
 X0V  plan-2  N1    0.020
 X0V  plan-2  H11N  0.020
 X0V  plan-2  H12N  0.020
 X0V  plan-3  C6    0.020
 X0V  plan-3  N2    0.020
 X0V  plan-3  H21N  0.020
 X0V  plan-3  H22N  0.020

