# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:57:54 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 4-(trifluoromethyl)pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc(n1)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
 PW7  PW7  4-(trifluoromethyl)pyrimidin-2-amine  ligand  15  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PW7
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
 PW7  N1  N  NH2   0  -0.820  -2.9114   1.4657  -0.0709
 PW7  C4  C  CR16  0  -0.375  -0.2115  -1.5118  -0.0082
 PW7  N   N  N     0  -0.471  -0.7206   0.8139  -0.0069
 PW7  C1  C  CR6   0   0.041   0.1447  -0.1754   0.0109
 PW7  C2  C  CR6   0   0.564  -2.0164   0.4725  -0.0437
 PW7  C3  C  CR16  0  -0.003  -1.5792  -1.7478  -0.0476
 PW7  F   F  F     0  -0.312   2.1942  -0.1098  -1.1259
 PW7  F1  F  F     0  -0.294   1.7865   1.5094   0.2323
 PW7  F2  F  F     0  -0.308   2.2579  -0.4456   0.9993
 PW7  N2  N  N     0  -0.443  -2.4801  -0.7848  -0.0639
 PW7  H1  H  HNH2  0   0.406  -2.6135   2.4222   0.0021
 PW7  H2  H  HNH2  0   0.405  -3.8947   1.2641  -0.0371
 PW7  H3  H  HCR6  0   0.288   0.5033  -2.3203   0.0066
 PW7  H4  H  HCR6  0   0.283  -1.9564  -2.7641  -0.0643
 PW7  C   C  CT    0   1.040   1.6054   0.2096   0.0332

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
 PW7  F   C   single    1.339  0.020  1.339
 PW7  F2  C   single    1.337  0.020  1.337
 PW7  N1  C2  single    1.337  0.020  1.337
 PW7  N   C2  aromatic  1.341  0.020  1.341
 PW7  N   C1  aromatic  1.314  0.020  1.314
 PW7  C   C1  single    1.511  0.020  1.511
 PW7  C   F1  single    1.327  0.020  1.327
 PW7  C2  N2  aromatic  1.340  0.020  1.340
 PW7  C1  C4  aromatic  1.383  0.020  1.383
 PW7  N2  C3  aromatic  1.319  0.020  1.319
 PW7  C4  C3  aromatic  1.388  0.020  1.388
 PW7  N1  H1  single    0.860  0.020  1.020
 PW7  N1  H2  single    0.860  0.020  1.020
 PW7  C4  H3  single    0.930  0.020  1.080
 PW7  C3  H4  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
 PW7  H2  N1  H1  118.63  3.000
 PW7  H2  N1  C2  120.36  3.000
 PW7  H1  N1  C2  120.48  3.000
 PW7  H3  C4  C3  121.70  3.000
 PW7  H3  C4  C1  123.58  3.000
 PW7  C3  C4  C1  114.72  3.000
 PW7  C2  N   C1  116.42  3.000
 PW7  C   C1  N   116.41  3.000
 PW7  C   C1  C4  119.70  3.000
 PW7  N   C1  C4  123.88  3.000
 PW7  N2  C2  N   125.02  3.000
 PW7  N2  C2  N1  117.70  3.000
 PW7  N   C2  N1  117.28  3.000
 PW7  H4  C3  N2  116.52  3.000
 PW7  H4  C3  C4  120.16  3.000
 PW7  N2  C3  C4  123.31  3.000
 PW7  C3  N2  C2  116.64  3.000
 PW7  F2  C   F1  107.75  3.000
 PW7  F1  C   F   107.67  3.000
 PW7  F2  C   F   107.09  3.000
 PW7  F1  C   C1  112.57  3.000
 PW7  F2  C   C1  110.95  3.000
 PW7  F   C   C1  110.59  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
 PW7  CONST_01  C2  N   C1  C4    0.00   0.0  0
 PW7  CONST_02  C2  N2  C3  C4    0.00   0.0  0
 PW7  CONST_03  C3  N2  C2  N     0.00   0.0  0
 PW7  CONST_04  C3  C4  C1  N     0.00   0.0  0
 PW7  CONST_05  N2  C2  N   C1    0.00   0.0  0
 PW7  CONST_06  N2  C3  C4  C1    0.00   0.0  0
 PW7  CONST_07  C1  N   C2  N1  180.00   0.0  0
 PW7  CONST_08  C3  N2  C2  N1  180.00   0.0  0
 PW7  CONST_09  C2  N   C1  C   180.00   0.0  0
 PW7  CONST_10  C3  C4  C1  C   180.00   0.0  0
 PW7  CONST_11  H3  C4  C1  N   180.00   0.0  0
 PW7  CONST_12  H4  C3  C4  C1  180.00   0.0  0
 PW7  CONST_13  H1  N1  C2  N     0.00   0.0  0
 PW7  CONST_14  H2  N1  C2  N   180.00   0.0  0
 PW7  Var_01    F   C   C1  C4   68.09  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
 PW7  plan-1  N1  0.020
 PW7  plan-1  C4  0.020
 PW7  plan-1  N   0.020
 PW7  plan-1  C1  0.020
 PW7  plan-1  C2  0.020
 PW7  plan-1  C3  0.020
 PW7  plan-1  N2  0.020
 PW7  plan-1  H3  0.020
 PW7  plan-1  H4  0.020
 PW7  plan-1  C   0.020
 PW7  plan-2  N1  0.020
 PW7  plan-2  C2  0.020
 PW7  plan-2  H1  0.020
 PW7  plan-2  H2  0.020

