# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:52:19 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1cn[nH]c1C(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
 T9Y  T9Y  'ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate'  ligand  21  14  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_T9Y
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
 T9Y  C4  C  CR15  0  -0.030  10.2298  -1.8407  -11.6898
 T9Y  C5  C  CR5   0   0.199  10.5839   0.2424  -12.2986
 T9Y  C6  C  CT    0   1.084  10.7692   1.7116  -12.4861
 T9Y  N1  N  NR15  0  -0.482  10.7420  -0.6150  -13.3130
 T9Y  F2  F  F     0  -0.300  11.7567   2.1900  -11.7318
 T9Y  F   F  F     0  -0.309  11.0761   1.9795  -13.7604
 T9Y  F1  F  F     0  -0.300   9.6631   2.3921  -12.1925
 T9Y  N   N  N     0  -0.232  10.5347  -1.8763  -12.9685
 T9Y  C3  C  CR5   0  -0.310  10.2434  -0.5233  -11.1968
 T9Y  C2  C  C     0   0.539   9.9441  -0.1487   -9.8129
 T9Y  O1  O  O     0  -0.446   9.6111  -0.9548   -8.9776
 T9Y  O   O  O2    0  -0.466  10.0901   1.1458   -9.6014
 T9Y  C1  C  CH2   0  -0.198   9.8111   1.6752   -8.2950
 T9Y  C   C  CH3   0  -0.689   8.3360   1.9403   -8.0937
 T9Y  H1  H  HCR5  0   0.287  10.0100  -2.7463  -11.1467
 T9Y  H2  H  HNR5  0   0.440  10.9912  -0.3976  -14.2677
 T9Y  H3  H  HCH2  0   0.241  10.2028   1.0058   -7.5285
 T9Y  H4  H  HCH2  0   0.252  10.3781   2.6032   -8.2522
 T9Y  H5  H  HCH3  0   0.243   8.1922   2.4159   -7.1233
 T9Y  H6  H  HCH3  0   0.237   7.9467   2.6142   -8.8566
 T9Y  H7  H  HCH3  0   0.239   7.7485   1.0232   -8.1043

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
 T9Y  F   C6  single    1.338  0.020  1.338
 T9Y  N1  N   aromatic  1.324  0.020  1.324
 T9Y  N1  C5  aromatic  1.338  0.020  1.338
 T9Y  N   C4  aromatic  1.315  0.020  1.315
 T9Y  C6  C5  single    1.493  0.020  1.493
 T9Y  C6  F1  single    1.331  0.020  1.331
 T9Y  C6  F2  single    1.332  0.020  1.332
 T9Y  C5  C3  aromatic  1.384  0.020  1.384
 T9Y  C4  C3  aromatic  1.407  0.020  1.407
 T9Y  C3  C2  single    1.465  0.020  1.465
 T9Y  C2  O   single    1.320  0.020  1.320
 T9Y  C2  O1  double    1.208  0.020  1.208
 T9Y  O   C1  single    1.437  0.020  1.437
 T9Y  C1  C   single    1.512  0.020  1.512
 T9Y  C4  H1  single    0.930  0.020  1.080
 T9Y  N1  H2  single    0.860  0.020  1.020
 T9Y  C1  H3  single    0.970  0.020  1.090
 T9Y  C1  H4  single    0.970  0.020  1.090
 T9Y  C   H5  single    0.970  0.020  1.090
 T9Y  C   H6  single    0.970  0.020  1.090
 T9Y  C   H7  single    0.970  0.020  1.090

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
 T9Y  H1  C4  C3  127.72  3.000
 T9Y  H1  C4  N   120.94  3.000
 T9Y  C3  C4  N   111.34  3.000
 T9Y  C3  C5  N1  106.15  3.000
 T9Y  C3  C5  C6  132.45  3.000
 T9Y  N1  C5  C6  121.40  3.000
 T9Y  F1  C6  F   107.35  3.000
 T9Y  F1  C6  F2  107.91  3.000
 T9Y  F   C6  F2  107.31  3.000
 T9Y  F2  C6  C5  111.99  3.000
 T9Y  F1  C6  C5  111.85  3.000
 T9Y  F   C6  C5  110.20  3.000
 T9Y  H2  N1  N   119.31  3.000
 T9Y  H2  N1  C5  127.44  3.000
 T9Y  N   N1  C5  113.25  3.000
 T9Y  N1  N   C4  105.28  3.000
 T9Y  C2  C3  C5  131.36  3.000
 T9Y  C2  C3  C4  124.66  3.000
 T9Y  C5  C3  C4  103.97  3.000
 T9Y  O   C2  O1  125.06  3.000
 T9Y  O1  C2  C3  122.63  3.000
 T9Y  O   C2  C3  112.31  3.000
 T9Y  C1  O   C2  119.05  3.000
 T9Y  H4  C1  H3  107.97  3.000
 T9Y  H4  C1  C   110.70  3.000
 T9Y  H3  C1  C   111.37  3.000
 T9Y  H4  C1  O   104.40  3.000
 T9Y  H3  C1  O   110.07  3.000
 T9Y  C   C1  O   112.03  3.000
 T9Y  H7  C   H6  108.73  3.000
 T9Y  H7  C   H5  107.75  3.000
 T9Y  H6  C   H5  107.83  3.000
 T9Y  H7  C   C1  112.16  3.000
 T9Y  H6  C   C1  111.33  3.000
 T9Y  H5  C   C1  108.89  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
 T9Y  CONST_01  C5  N1  N   C4     0.00   0.0  0
 T9Y  CONST_02  N1  C5  C3  C4     0.00   0.0  0
 T9Y  CONST_03  N   C4  C3  C5     0.00   0.0  0
 T9Y  CONST_04  C3  C4  N   N1     0.00   0.0  0
 T9Y  CONST_05  C3  C5  N1  N      0.00   0.0  0
 T9Y  CONST_06  C6  C5  C3  C4   180.00   0.0  0
 T9Y  CONST_07  N   N1  C5  C6   180.00   0.0  0
 T9Y  CONST_08  C2  C3  C5  N1   180.00   0.0  0
 T9Y  CONST_09  C2  C3  C4  N    180.00   0.0  0
 T9Y  CONST_10  H2  N1  N   C4   180.00   0.0  0
 T9Y  CONST_11  H1  C4  C3  C5   180.00   0.0  0
 T9Y  Var_01    O   C2  C3  C4   177.00  30.0  2
 T9Y  Var_02    F   C6  C5  N1     0.91  30.0  3
 T9Y  Var_03    C   C1  O   C2   -83.14  30.0  3
 T9Y  Var_04    H5  C   C1  O   -175.33  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
 T9Y  plan-1  C4  0.020
 T9Y  plan-1  C5  0.020
 T9Y  plan-1  C6  0.020
 T9Y  plan-1  N1  0.020
 T9Y  plan-1  N   0.020
 T9Y  plan-1  C3  0.020
 T9Y  plan-1  C2  0.020
 T9Y  plan-1  H1  0.020
 T9Y  plan-1  H2  0.020
 T9Y  plan-2  C3  0.020
 T9Y  plan-2  C2  0.020
 T9Y  plan-2  O1  0.020
 T9Y  plan-2  O   0.020

