# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:52:17 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cccn1
#
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
 PZO  PZO  '1H-pyrazole              '  ligand  9  5  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PZO
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
 PZO  C5   C  CR15  0  -0.071  -0.0159  -0.0398   1.1835
 PZO  C4   C  CR15  0  -0.480   1.1744   0.0003   0.4368
 PZO  C3   C  CR15  0   0.022   0.7507   0.0177  -0.8725
 PZO  N2   N  NR15  0  -0.418  -0.5912  -0.0113  -0.8345
 PZO  N1   N  N     0  -0.279  -1.0795  -0.0464   0.3993
 PZO  HC5  H  HCR5  0   0.256  -0.1321  -0.0638   2.2565
 PZO  HC4  H  HCR5  0   0.260   2.1886   0.0145   0.7987
 PZO  HC3  H  HCR5  0   0.289   1.2936   0.0490  -1.8027
 PZO  HN2  H  HNR5  0   0.421  -1.2194  -0.0085  -1.6218

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
 PZO  C5  C4   aromatic  1.406  0.020  1.406
 PZO  C5  N1   aromatic  1.322  0.020  1.322
 PZO  C5  HC5  single    0.930  0.020  1.080
 PZO  C4  C3   aromatic  1.376  0.020  1.376
 PZO  C4  HC4  single    0.930  0.020  1.080
 PZO  C3  N2   aromatic  1.343  0.020  1.343
 PZO  C3  HC3  single    0.930  0.020  1.080
 PZO  N2  N1   aromatic  1.327  0.020  1.327
 PZO  N2  HN2  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
 PZO  HC5  C5  N1  120.20  3.000
 PZO  HC5  C5  C4  128.30  3.000
 PZO  N1   C5  C4  111.49  3.000
 PZO  HC4  C4  C3  127.55  3.000
 PZO  HC4  C4  C5  128.27  3.000
 PZO  C3   C4  C5  104.18  3.000
 PZO  HC3  C3  N2  121.91  3.000
 PZO  HC3  C3  C4  131.80  3.000
 PZO  N2   C3  C4  106.29  3.000
 PZO  HN2  N2  N1  119.82  3.000
 PZO  HN2  N2  C3  126.95  3.000
 PZO  N1   N2  C3  113.23  3.000
 PZO  N2   N1  C5  104.80  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
 PZO  CONST_01  N2   C3  C4  C5    0.00  0.0  0
 PZO  CONST_02  C3   N2  N1  C5    0.00  0.0  0
 PZO  CONST_03  N2   N1  C5  C4    0.00  0.0  0
 PZO  CONST_04  N1   N2  C3  C4    0.00  0.0  0
 PZO  CONST_05  N1   C5  C4  C3    0.00  0.0  0
 PZO  CONST_06  HC3  C3  C4  C5  180.00  0.0  0
 PZO  CONST_07  HN2  N2  N1  C5  180.00  0.0  0
 PZO  CONST_08  HC5  C5  C4  C3  180.00  0.0  0
 PZO  CONST_09  HC4  C4  C3  N2  180.00  0.0  0

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
 PZO  plan-1  C5   0.020
 PZO  plan-1  C4   0.020
 PZO  plan-1  C3   0.020
 PZO  plan-1  N2   0.020
 PZO  plan-1  N1   0.020
 PZO  plan-1  HC5  0.020
 PZO  plan-1  HC4  0.020
 PZO  plan-1  HC3  0.020
 PZO  plan-1  HN2  0.020

