# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:26:17 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: 1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]ncc1
#
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
 3AX  3AX  '1H-pyrazol-5-amine       '  ligand  11  6  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3AX
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
 3AX  N2  N  NH2   0  -0.849   2.0901   0.0444   0.2348
 3AX  C1  C  CR5   0   0.537   0.7292  -0.0574   0.0687
 3AX  N1  N  NR15  0  -0.485  -0.0753   1.0195  -0.0017
 3AX  N3  N  N     0  -0.306  -1.3787   0.7038  -0.0956
 3AX  C3  C  CR15  0  -0.065  -1.3960  -0.6120  -0.0786
 3AX  C2  C  CR15  0  -0.523  -0.1058  -1.1614   0.0217
 3AX  H1  H  HNH2  0   0.389   2.5860  -0.7939  -0.0241
 3AX  H2  H  HNH2  0   0.385   2.5137   0.8494  -0.2023
 3AX  H3  H  HNR5  0   0.412   0.2040   1.9872   0.0119
 3AX  H4  H  HCR5  0   0.249  -2.3345  -1.1431  -0.1428
 3AX  H5  H  HCR5  0   0.257   0.1804  -2.1996   0.0510

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
 3AX  N3  C3  aromatic  1.316  0.020  1.316
 3AX  N3  N1  aromatic  1.344  0.020  1.344
 3AX  C3  C2  aromatic  1.406  0.020  1.406
 3AX  N1  C1  aromatic  1.346  0.020  1.346
 3AX  C1  C2  aromatic  1.385  0.020  1.385
 3AX  C1  N2  single    1.375  0.020  1.375
 3AX  N2  H1  single    0.890  0.020  1.040
 3AX  N2  H2  single    0.890  0.020  1.040
 3AX  N1  H3  single    0.860  0.020  1.020
 3AX  C3  H4  single    0.930  0.020  1.080
 3AX  C2  H5  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
 3AX  H2  N2  H1  110.22  3.000
 3AX  H2  N2  C1  114.98  3.000
 3AX  H1  N2  C1  113.23  3.000
 3AX  C2  C1  N1  106.00  3.000
 3AX  C2  C1  N2  131.29  3.000
 3AX  N1  C1  N2  122.60  3.000
 3AX  H3  N1  N3  119.70  3.000
 3AX  H3  N1  C1  127.02  3.000
 3AX  N3  N1  C1  113.28  3.000
 3AX  C3  N3  N1  104.28  3.000
 3AX  H4  C3  C2  127.54  3.000
 3AX  H4  C3  N3  120.15  3.000
 3AX  C2  C3  N3  112.31  3.000
 3AX  H5  C2  C3  128.49  3.000
 3AX  H5  C2  C1  127.38  3.000
 3AX  C3  C2  C1  104.13  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
 3AX  CONST_01  C3  N3  N1  C1    0.00  0.0  0
 3AX  CONST_02  N3  C3  C2  C1    0.00  0.0  0
 3AX  CONST_03  C2  C3  N3  N1    0.00  0.0  0
 3AX  CONST_04  C3  C2  C1  N1    0.00  0.0  0
 3AX  CONST_05  C2  C1  N1  N3    0.00  0.0  0
 3AX  CONST_06  N3  N1  C1  N2  180.00  0.0  0
 3AX  CONST_07  C3  C2  C1  N2  180.00  0.0  0
 3AX  CONST_08  H4  C3  C2  C1  180.00  0.0  0
 3AX  CONST_09  H5  C2  C1  N1  180.00  0.0  0
 3AX  CONST_10  H3  N1  N3  C3  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
 3AX  plan-1  N2  0.020
 3AX  plan-1  C1  0.020
 3AX  plan-1  N1  0.020
 3AX  plan-1  N3  0.020
 3AX  plan-1  C3  0.020
 3AX  plan-1  C2  0.020
 3AX  plan-1  H3  0.020
 3AX  plan-1  H4  0.020
 3AX  plan-1  H5  0.020
 3AX  plan-2  N2  0.020
 3AX  plan-2  C1  0.020
 3AX  plan-2  H1  0.020
 3AX  plan-2  H2  0.020

