# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:32:37 2021
#   Inital geometry file: a 52 line input string
#   Ligand name: N,N-dimethyl-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1c[nH]nc1
#
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
 UVG  UVG  N,N-dimethyl-1H-pyrazole-4-carboxamide  ligand  19  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UVG
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
 UVG  N1  N  NR15  0  -0.422  -23.3660  11.6486  26.4884
 UVG  C4  C  CR15  0   0.061  -22.3904  11.5597  25.5829
 UVG  C5  C  CR15  0  -0.072  -22.1033  13.2618  26.9459
 UVG  N   N  NT    0  -0.451  -19.3047  13.5624  25.5523
 UVG  C   C  CH3   0  -0.535  -19.0452  13.6691  26.9735
 UVG  O   O  O     0  -0.504  -20.3672  12.5996  23.8114
 UVG  C1  C  CH3   0  -0.526  -18.2337  14.0349  24.6996
 UVG  C3  C  CR5   0  -0.277  -21.5169  12.5978  25.8458
 UVG  N2  N  N     0  -0.263  -23.2222  12.6773  27.3199
 UVG  H1  H  HNR5  0   0.427  -24.1596  11.0346  26.5849
 UVG  H2  H  HCR5  0   0.299  -22.3695  10.7843  24.8355
 UVG  H3  H  HCR5  0   0.270  -21.7648  14.1503  27.4564
 UVG  H4  H  HCH3  0   0.260  -19.6472  12.9680  27.5431
 UVG  H5  H  HCH3  0   0.257  -17.9992  13.4254  27.1621
 UVG  H6  H  HCH3  0   0.243  -19.2278  14.6788  27.3471
 UVG  H7  H  HCH3  0   0.245  -17.8277  14.9550  25.1188
 UVG  H8  H  HCH3  0   0.238  -17.4219  13.3066  24.6268
 UVG  H9  H  HCH3  0   0.253  -18.5992  14.2469  23.6995
 UVG  C2  C  C     0   0.498  -20.3496  12.9118  24.9995

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
 UVG  O   C2  double    1.229  0.020  1.229
 UVG  C1  N   single    1.448  0.020  1.448
 UVG  C2  N   single    1.349  0.020  1.349
 UVG  C2  C3  single    1.476  0.020  1.476
 UVG  C4  C3  aromatic  1.382  0.020  1.382
 UVG  C4  N1  aromatic  1.334  0.020  1.334
 UVG  N   C   single    1.449  0.020  1.449
 UVG  C3  C5  aromatic  1.412  0.020  1.412
 UVG  N1  N2  aromatic  1.331  0.020  1.331
 UVG  C5  N2  aromatic  1.317  0.020  1.317
 UVG  N1  H1  single    0.860  0.020  1.020
 UVG  C4  H2  single    0.930  0.020  1.080
 UVG  C5  H3  single    0.930  0.020  1.080
 UVG  C   H4  single    0.970  0.020  1.090
 UVG  C   H5  single    0.970  0.020  1.090
 UVG  C   H6  single    0.970  0.020  1.090
 UVG  C1  H7  single    0.970  0.020  1.090
 UVG  C1  H8  single    0.970  0.020  1.090
 UVG  C1  H9  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
 UVG  H1  N1  N2  119.75  3.000
 UVG  H1  N1  C4  126.88  3.000
 UVG  N2  N1  C4  113.37  3.000
 UVG  H2  C4  C3  131.33  3.000
 UVG  H2  C4  N1  122.22  3.000
 UVG  C3  C4  N1  106.45  3.000
 UVG  H3  C5  N2  119.84  3.000
 UVG  H3  C5  C3  128.70  3.000
 UVG  N2  C5  C3  111.43  3.000
 UVG  C2  N   C1  119.26  3.000
 UVG  C2  N   C   125.18  3.000
 UVG  C1  N   C   114.91  3.000
 UVG  H6  C   H5  107.93  3.000
 UVG  H6  C   H4  108.96  3.000
 UVG  H5  C   H4  107.27  3.000
 UVG  H6  C   N   111.95  3.000
 UVG  H5  C   N   108.97  3.000
 UVG  H4  C   N   111.59  3.000
 UVG  H9  C1  H8  108.59  3.000
 UVG  H9  C1  H7  108.36  3.000
 UVG  H8  C1  H7  108.15  3.000
 UVG  H9  C1  N   110.92  3.000
 UVG  H8  C1  N   111.78  3.000
 UVG  H7  C1  N   108.94  3.000
 UVG  C2  C3  C5  132.46  3.000
 UVG  C5  C3  C4  103.82  3.000
 UVG  C2  C3  C4  123.42  3.000
 UVG  C5  N2  N1  104.93  3.000
 UVG  C3  C2  O   119.29  3.000
 UVG  C3  C2  N   118.70  3.000
 UVG  O   C2  N   121.99  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
 UVG  CONST_01  C5  C3  C4  N1     0.00   0.0  0
 UVG  CONST_02  C3  C5  N2  N1     0.00   0.0  0
 UVG  CONST_03  N2  C5  C3  C4     0.00   0.0  0
 UVG  CONST_04  C5  N2  N1  C4     0.00   0.0  0
 UVG  CONST_05  N2  N1  C4  C3     0.00   0.0  0
 UVG  CONST_06  C2  C3  C4  N1   180.00   0.0  0
 UVG  CONST_07  N2  C5  C3  C2   180.00   0.0  0
 UVG  CONST_08  H3  C5  N2  N1   180.00   0.0  0
 UVG  CONST_09  H2  C4  C3  C5   180.00   0.0  0
 UVG  CONST_10  H1  N1  N2  C5   180.00   0.0  0
 UVG  CONST_12  C3  C2  N   C1   180.00   0.0  0
 UVG  CONST_14  C1  N   C2  O      0.00   0.0  0
 UVG  Var_01    O   C2  C3  C4    26.16  30.0  2
 UVG  Var_02    H7  C1  N   C    -41.44  30.0  3
 UVG  Var_03    H4  C   N   C1  -156.74  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
 UVG  plan-1  N1  0.020
 UVG  plan-1  C4  0.020
 UVG  plan-1  C5  0.020
 UVG  plan-1  C3  0.020
 UVG  plan-1  N2  0.020
 UVG  plan-1  H1  0.020
 UVG  plan-1  H2  0.020
 UVG  plan-1  H3  0.020
 UVG  plan-1  C2  0.020
 UVG  plan-2  N   0.020
 UVG  plan-2  C   0.020
 UVG  plan-2  O   0.020
 UVG  plan-2  C1  0.020
 UVG  plan-2  C3  0.020
 UVG  plan-2  C2  0.020

