# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 21:55:13 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 5-methyl-3-(trifluoromethyl)-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(c1)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
 1DV  1DV  5-methyl-3-(trifluoromethyl)-1H-pyrazole  ligand  15  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DV
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
 1DV  FAB  F  F     0  -0.306  -2.1236  -1.0824   0.2563
 1DV  CAJ  C  CT    0   1.065  -1.4821   0.0552  -0.0124
 1DV  FAC  F  F     0  -0.318  -1.9031   0.4726  -1.2171
 1DV  FAD  F  F     0  -0.315  -1.8980   0.9740   0.8703
 1DV  CAI  C  CR5   0  -0.023  -0.0083  -0.1067   0.0285
 1DV  CAE  C  CR15  0  -0.533   0.9566   0.9119  -0.0098
 1DV  CAH  C  CR5   0   0.404   2.1581   0.2404   0.0240
 1DV  CAA  C  CH3   0  -0.731   3.5596   0.7324   0.0135
 1DV  NAG  N  NR15  0  -0.462   1.8386  -1.0687   0.0772
 1DV  NAF  N  N     0  -0.274   0.5377  -1.3042   0.0812
 1DV  H1   H  HCR5  0   0.279   0.8078   1.9780  -0.0548
 1DV  H2   H  HCH3  0   0.263   4.1038   0.4025   0.8988
 1DV  H3   H  HCH3  0   0.263   4.1010   0.3722  -0.8620
 1DV  H4   H  HCH3  0   0.263   3.5750   1.8194  -0.0065
 1DV  H5   H  HNR5  0   0.426   2.4803  -1.8459   0.1205

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
 1DV  CAA  CAH  single    1.485  0.020  1.485
 1DV  CAE  CAH  aromatic  1.377  0.020  1.377
 1DV  CAE  CAI  aromatic  1.404  0.020  1.404
 1DV  CAH  NAG  aromatic  1.349  0.020  1.349
 1DV  FAD  CAJ  single    1.340  0.020  1.340
 1DV  CAI  CAJ  single    1.483  0.020  1.483
 1DV  CAI  NAF  aromatic  1.317  0.020  1.317
 1DV  CAJ  FAB  single    1.333  0.020  1.333
 1DV  CAJ  FAC  single    1.343  0.020  1.343
 1DV  NAG  NAF  aromatic  1.322  0.020  1.322
 1DV  CAE  H1   single    0.930  0.020  1.080
 1DV  CAA  H2   single    0.970  0.020  1.090
 1DV  CAA  H3   single    0.970  0.020  1.090
 1DV  CAA  H4   single    0.970  0.020  1.090
 1DV  NAG  H5   single    0.860  0.020  1.020

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
 1DV  CAI  CAJ  FAD  111.41  3.000
 1DV  CAI  CAJ  FAC  111.73  3.000
 1DV  FAD  CAJ  FAC  106.29  3.000
 1DV  FAC  CAJ  FAB  107.17  3.000
 1DV  CAI  CAJ  FAB  112.30  3.000
 1DV  FAD  CAJ  FAB  107.63  3.000
 1DV  NAF  CAI  CAE  112.08  3.000
 1DV  NAF  CAI  CAJ  120.81  3.000
 1DV  CAE  CAI  CAJ  127.10  3.000
 1DV  H1   CAE  CAH  127.16  3.000
 1DV  H1   CAE  CAI  128.63  3.000
 1DV  CAH  CAE  CAI  104.20  3.000
 1DV  NAG  CAH  CAA  123.05  3.000
 1DV  NAG  CAH  CAE  105.52  3.000
 1DV  CAA  CAH  CAE  131.43  3.000
 1DV  H4   CAA  H3   107.96  3.000
 1DV  H4   CAA  H2   108.08  3.000
 1DV  H3   CAA  H2   107.70  3.000
 1DV  H4   CAA  CAH  110.16  3.000
 1DV  H3   CAA  CAH  111.39  3.000
 1DV  H2   CAA  CAH  111.41  3.000
 1DV  H5   NAG  NAF  119.25  3.000
 1DV  H5   NAG  CAH  126.79  3.000
 1DV  NAF  NAG  CAH  113.96  3.000
 1DV  NAG  NAF  CAI  104.24  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
 1DV  CONST_01  NAG  CAH  CAE  CAI     0.00   0.0  0
 1DV  CONST_02  CAH  NAG  NAF  CAI     0.00   0.0  0
 1DV  CONST_03  NAF  NAG  CAH  CAE     0.00   0.0  0
 1DV  CONST_04  NAG  NAF  CAI  CAE     0.00   0.0  0
 1DV  CONST_05  NAF  CAI  CAE  CAH     0.00   0.0  0
 1DV  CONST_06  CAH  CAE  CAI  CAJ   180.00   0.0  0
 1DV  CONST_07  NAG  NAF  CAI  CAJ   180.00   0.0  0
 1DV  CONST_08  CAA  CAH  CAE  CAI   180.00   0.0  0
 1DV  CONST_09  NAF  NAG  CAH  CAA   180.00   0.0  0
 1DV  CONST_10  H5   NAG  NAF  CAI   180.00   0.0  0
 1DV  CONST_11  H1   CAE  CAH  NAG   180.00   0.0  0
 1DV  Var_01    CAE  CAI  CAJ  FAB  -169.91  30.0  2
 1DV  Var_02    H2   CAA  CAH  CAE   121.19  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
 1DV  plan-1  CAJ  0.020
 1DV  plan-1  CAI  0.020
 1DV  plan-1  CAE  0.020
 1DV  plan-1  CAH  0.020
 1DV  plan-1  CAA  0.020
 1DV  plan-1  NAG  0.020
 1DV  plan-1  NAF  0.020
 1DV  plan-1  H1   0.020
 1DV  plan-1  H5   0.020

