# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:03:15 2021
#   Inital geometry file: a 46 line input string
#   Ligand name: 5-amino-3-methyl-1H-pyrazole-4-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]c(N)c1C#N
#
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
 WPS  WPS  5-amino-3-methyl-1H-pyrazole-4-carbonitrile  ligand  15  9  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WPS
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
 WPS  N1  N  NR15  0  -0.485  -3.1618  14.8899   1.6381
 WPS  N3  N  NS    0  -0.261  -2.0852  14.7248  -2.9081
 WPS  C4  C  CSP   0  -0.020  -2.1971  14.7736  -1.7586
 WPS  C3  C  CR5   0  -0.257  -2.3322  14.8361  -0.3655
 WPS  C1  C  CR5   0   0.316  -1.3120  14.9930   0.6141
 WPS  C   C  CH3   0  -0.717   0.1485  15.1013   0.3633
 WPS  C2  C  CR5   0   0.624  -3.5242  14.7724   0.3574
 WPS  N2  N  NH2   0  -0.810  -4.7944  14.5656  -0.0644
 WPS  N   N  N     0  -0.290  -1.8273  15.0262   1.8128
 WPS  H1  H  HNR5  0   0.395  -3.7600  14.8635   2.4455
 WPS  H2  H  HCH3  0   0.251   0.6805  15.3342   1.2830
 WPS  H3  H  HCH3  0   0.248   0.5481  14.1674  -0.0329
 WPS  H4  H  HCH3  0   0.243   0.3657  15.8832  -0.3643
 WPS  H5  H  HNH2  0   0.377  -5.5399  14.8987   0.5230
 WPS  H6  H  HNH2  0   0.386  -4.9709  14.7557  -1.0364

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
 WPS  N3  C4  triple    1.156  0.020  1.156
 WPS  C4  C3  single    1.401  0.020  1.401
 WPS  C3  C2  aromatic  1.395  0.020  1.395
 WPS  C3  C1  aromatic  1.423  0.020  1.423
 WPS  N2  C2  single    1.354  0.020  1.354
 WPS  C2  N1  aromatic  1.336  0.020  1.336
 WPS  C   C1  single    1.486  0.020  1.486
 WPS  C1  N   aromatic  1.305  0.020  1.305
 WPS  N1  N   aromatic  1.353  0.020  1.353
 WPS  N1  H1  single    0.860  0.020  1.020
 WPS  C   H2  single    0.970  0.020  1.090
 WPS  C   H3  single    0.970  0.020  1.090
 WPS  C   H4  single    0.970  0.020  1.090
 WPS  N2  H5  single    0.890  0.020  1.040
 WPS  N2  H6  single    0.890  0.020  1.040

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
 WPS  H1  N1  N   119.07  3.000
 WPS  H1  N1  C2  127.31  3.000
 WPS  N   N1  C2  113.59  3.000
 WPS  C3  C4  N3  180.00  3.000
 WPS  C2  C3  C1  105.12  3.000
 WPS  C1  C3  C4  128.33  3.000
 WPS  C2  C3  C4  126.54  3.000
 WPS  N   C1  C   122.77  3.000
 WPS  N   C1  C3  110.61  3.000
 WPS  C   C1  C3  126.63  3.000
 WPS  H4  C   H3  107.38  3.000
 WPS  H4  C   H2  108.26  3.000
 WPS  H3  C   H2  108.14  3.000
 WPS  H4  C   C1  111.16  3.000
 WPS  H3  C   C1  111.05  3.000
 WPS  H2  C   C1  110.71  3.000
 WPS  N2  C2  C3  130.30  3.000
 WPS  N2  C2  N1  124.49  3.000
 WPS  C3  C2  N1  105.12  3.000
 WPS  H6  N2  H5  111.82  3.000
 WPS  H6  N2  C2  115.89  3.000
 WPS  H5  N2  C2  117.56  3.000
 WPS  C1  N   N1  105.56  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
 WPS  CONST_01  C1  C3  C2  N1    0.00   0.0  0
 WPS  CONST_02  C3  C1  N   N1    0.00   0.0  0
 WPS  CONST_03  N   N1  C2  C3    0.00   0.0  0
 WPS  CONST_04  C2  N1  N   C1    0.00   0.0  0
 WPS  CONST_05  N   C1  C3  C2    0.00   0.0  0
 WPS  CONST_06  C4  C3  C2  N1  180.00   0.0  0
 WPS  CONST_07  C   C1  N   N1  180.00   0.0  0
 WPS  CONST_08  N   C1  C3  C4  180.00   0.0  0
 WPS  CONST_09  N2  C2  C3  C1  180.00   0.0  0
 WPS  CONST_10  C2  C3  C1  C   180.00   0.0  0
 WPS  CONST_11  N   N1  C2  N2  180.00   0.0  0
 WPS  CONST_12  H1  N1  C2  C3  180.00   0.0  0
 WPS  Var_01    H2  C   C1  C3  173.14  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
 WPS  plan-1  N1  0.020
 WPS  plan-1  N3  0.020
 WPS  plan-1  C4  0.020
 WPS  plan-1  C3  0.020
 WPS  plan-1  C1  0.020
 WPS  plan-1  C   0.020
 WPS  plan-1  C2  0.020
 WPS  plan-1  N2  0.020
 WPS  plan-1  N   0.020
 WPS  plan-1  H1  0.020
 WPS  plan-2  C2  0.020
 WPS  plan-2  N2  0.020
 WPS  plan-2  H5  0.020
 WPS  plan-2  H6  0.020

