# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:37:52 2021
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(C(N)=O)c(n1)C(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
 UQJ  UQJ  3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide  ligand  19  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UQJ
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
 UQJ  N1  N  NH2   0  -0.833  13.6164  13.9951  -38.9704
 UQJ  C4  C  CR5   0   0.115  13.4490  11.6823  -36.8841
 UQJ  C5  C  CH1   0   0.468  14.8871  11.9728  -36.6603
 UQJ  N   N  NR5   0  -0.286  11.6318  10.6812  -36.5137
 UQJ  C   C  CH3   0  -0.524  10.7172   9.7881  -35.8387
 UQJ  O   O  O     0  -0.489  11.8259  13.0104  -39.9200
 UQJ  C1  C  CR15  0   0.127  11.3805  11.4550  -37.5739
 UQJ  C2  C  CR5   0  -0.238  12.5400  12.1456  -37.8630
 UQJ  C3  C  C     0   0.388  12.6326  13.0844  -39.0011
 UQJ  F   F  F     0  -0.424  15.6055  11.7419  -37.7917
 UQJ  F1  F  F     0  -0.228  15.0746  13.2954  -36.3586
 UQJ  N2  N  N     0  -0.288  12.8806  10.7988  -36.0885
 UQJ  H4  H  HNH2  0   0.409  13.6904  14.6641  -39.7197
 UQJ  H5  H  HNH2  0   0.400  14.1687  14.1698  -38.1500
 UQJ  H6  H  HCH1  0   0.252  15.2973  11.3760  -35.8454
 UQJ  H2  H  HCH3  0   0.284  10.5778  10.1050  -34.8079
 UQJ  H   H  HCH3  0   0.262   9.7612   9.8121  -36.3522
 UQJ  H1  H  HCH3  0   0.274  11.1074   8.7734  -35.8572
 UQJ  H3  H  HCR5  0   0.330  10.4127  11.4820  -38.0474

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
 UQJ  C   N   single    1.446  0.020  1.446
 UQJ  N   C1  aromatic  1.336  0.020  1.336
 UQJ  C1  C2  aromatic  1.380  0.020  1.380
 UQJ  C3  C2  single    1.478  0.020  1.478
 UQJ  O   C3  double    1.225  0.020  1.225
 UQJ  N1  C3  single    1.341  0.020  1.341
 UQJ  C2  C4  aromatic  1.414  0.020  1.414
 UQJ  N2  C4  aromatic  1.318  0.020  1.318
 UQJ  N   N2  aromatic  1.324  0.020  1.324
 UQJ  C4  C5  single    1.484  0.020  1.484
 UQJ  F   C5  single    1.360  0.020  1.360
 UQJ  C5  F1  single    1.369  0.020  1.369
 UQJ  N1  H4  single    0.860  0.020  1.020
 UQJ  N1  H5  single    0.860  0.020  1.020
 UQJ  C5  H6  single    0.970  0.020  1.090
 UQJ  C   H2  single    0.970  0.020  1.090
 UQJ  C   H   single    0.970  0.020  1.090
 UQJ  C   H1  single    0.970  0.020  1.090
 UQJ  C1  H3  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
 UQJ  H5  N1  H4  116.86  3.000
 UQJ  H5  N1  C3  122.70  3.000
 UQJ  H4  N1  C3  119.21  3.000
 UQJ  N2  C4  C2  111.12  3.000
 UQJ  N2  C4  C5  117.27  3.000
 UQJ  C2  C4  C5  131.55  3.000
 UQJ  H6  C5  F1  108.22  3.000
 UQJ  H6  C5  F   109.28  3.000
 UQJ  F1  C5  F   105.96  3.000
 UQJ  H6  C5  C4  111.72  3.000
 UQJ  F1  C5  C4  110.79  3.000
 UQJ  F   C5  C4  110.68  3.000
 UQJ  N2  N   C1  112.37  3.000
 UQJ  N2  N   C   120.10  3.000
 UQJ  C1  N   C   127.53  3.000
 UQJ  H1  C   H   109.18  3.000
 UQJ  H1  C   H2  109.52  3.000
 UQJ  H   C   H2  109.21  3.000
 UQJ  H1  C   N   109.97  3.000
 UQJ  H   C   N   108.83  3.000
 UQJ  H2  C   N   110.10  3.000
 UQJ  H3  C1  C2  130.53  3.000
 UQJ  H3  C1  N   122.14  3.000
 UQJ  C2  C1  N   107.33  3.000
 UQJ  C3  C2  C1  122.12  3.000
 UQJ  C3  C2  C4  134.50  3.000
 UQJ  C1  C2  C4  103.36  3.000
 UQJ  C2  C3  O   119.86  3.000
 UQJ  O   C3  N1  122.77  3.000
 UQJ  C2  C3  N1  117.36  3.000
 UQJ  N   N2  C4  105.81  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
 UQJ  CONST_01  N   C1  C2  C4     0.00   0.0  0
 UQJ  CONST_02  C1  N   N2  C4     0.00   0.0  0
 UQJ  CONST_03  C2  C4  N2  N      0.00   0.0  0
 UQJ  CONST_04  N2  C4  C2  C1     0.00   0.0  0
 UQJ  CONST_05  N2  N   C1  C2     0.00   0.0  0
 UQJ  CONST_06  C   N   N2  C4   180.00   0.0  0
 UQJ  CONST_07  C1  C2  C4  C5   180.00   0.0  0
 UQJ  CONST_08  N   N2  C4  C5   180.00   0.0  0
 UQJ  CONST_09  C3  C2  C1  N    180.00   0.0  0
 UQJ  CONST_10  C2  C1  N   C    180.00   0.0  0
 UQJ  CONST_11  N2  C4  C2  C3   180.00   0.0  0
 UQJ  CONST_12  H3  C1  C2  C4   180.00   0.0  0
 UQJ  CONST_13  H4  N1  C3  C2   180.00   0.0  0
 UQJ  CONST_14  H5  N1  C3  C2     0.00   0.0  0
 UQJ  Var_01    C1  C2  C3  N1   160.04  30.0  2
 UQJ  Var_02    F   C5  C4  C2   -53.66  30.0  2
 UQJ  Var_03    H2  C   N   C1  -118.02  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
 UQJ  plan-1  C4  0.020
 UQJ  plan-1  C5  0.020
 UQJ  plan-1  N   0.020
 UQJ  plan-1  C   0.020
 UQJ  plan-1  C1  0.020
 UQJ  plan-1  C2  0.020
 UQJ  plan-1  C3  0.020
 UQJ  plan-1  N2  0.020
 UQJ  plan-1  H3  0.020
 UQJ  plan-2  N1  0.020
 UQJ  plan-2  O   0.020
 UQJ  plan-2  C2  0.020
 UQJ  plan-2  C3  0.020
 UQJ  plan-2  H4  0.020
 UQJ  plan-2  H5  0.020

