# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:04:08 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 1H-pyrazolo[4,3-c]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ncc2cnccc12
#
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
 PZR  PZR  1H-pyrazolo[4,3-c]pyridine  ligand  14  9  .  2021-08-20  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PZR
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
 PZR  C1   C  CR15  0  -0.121   1.5917  -1.0970  0.0462
 PZR  N1   N  NR15  0  -0.539   1.5350   1.0293  0.0267
 PZR  C2   C  CR56  0  -0.179   0.2186  -0.7281  0.0397
 PZR  N2   N  N     0  -0.221   2.3503  -0.0335  0.0379
 PZR  C3   C  CR16  0  -0.096  -1.0196  -1.3758  0.0422
 PZR  N3   N  N     0  -0.423  -2.1502  -0.7045  0.0329
 PZR  C4   C  CR16  0  -0.087  -2.1079   0.6444  0.0212
 PZR  C5   C  CR16  0  -0.349  -0.9595   1.4002  0.0173
 PZR  C6   C  CR56  0   0.500   0.2359   0.6759  0.0270
 PZR  H1   H  HCR5  0   0.276   2.0254  -2.0853  0.0564
 PZR  HN1  H  HNR5  0   0.422   1.9253   1.9581  0.0172
 PZR  H3   H  HCR6  0   0.268  -1.0824  -2.4591  0.0516
 PZR  H4   H  HCR6  0   0.267  -3.0707   1.1422  0.0141
 PZR  H5   H  HCR6  0   0.284  -0.9948   2.4805  0.0083

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
 PZR  C1  C2   aromatic  1.422  0.020  1.422
 PZR  C1  N2   aromatic  1.306  0.020  1.306
 PZR  N1  N2   aromatic  1.340  0.020  1.340
 PZR  N1  C6   aromatic  1.346  0.020  1.346
 PZR  C2  C3   aromatic  1.397  0.020  1.397
 PZR  C2  C6   aromatic  1.404  0.020  1.404
 PZR  C3  N3   aromatic  1.315  0.020  1.315
 PZR  N3  C4   aromatic  1.350  0.020  1.350
 PZR  C4  C5   aromatic  1.375  0.020  1.375
 PZR  C5  C6   aromatic  1.398  0.020  1.398
 PZR  C1  H1   single    0.930  0.020  1.080
 PZR  N1  HN1  single    0.860  0.020  1.020
 PZR  C3  H3   single    0.930  0.020  1.080
 PZR  C4  H4   single    0.930  0.020  1.080
 PZR  C5  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
 PZR  H1   C1  N2  120.81  3.000
 PZR  H1   C1  C2  128.73  3.000
 PZR  N2   C1  C2  110.46  3.000
 PZR  HN1  N1  C6  128.01  3.000
 PZR  HN1  N1  N2  119.71  3.000
 PZR  C6   N1  N2  112.27  3.000
 PZR  C6   C2  C3  118.32  3.000
 PZR  C6   C2  C1  104.33  3.000
 PZR  C3   C2  C1  137.35  3.000
 PZR  N1   N2  C1  107.01  3.000
 PZR  H3   C3  N3  117.38  3.000
 PZR  H3   C3  C2  120.93  3.000
 PZR  N3   C3  C2  121.69  3.000
 PZR  C4   N3  C3  118.90  3.000
 PZR  H4   C4  C5  119.30  3.000
 PZR  H4   C4  N3  115.55  3.000
 PZR  C5   C4  N3  125.15  3.000
 PZR  H5   C5  C6  123.08  3.000
 PZR  H5   C5  C4  121.48  3.000
 PZR  C6   C5  C4  115.43  3.000
 PZR  C5   C6  C2  120.51  3.000
 PZR  C5   C6  N1  133.57  3.000
 PZR  C2   C6  N1  105.93  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
 PZR  CONST_01  N3   C3  C2  C1  180.00  0.0  0
 PZR  CONST_02  N1   C6  C2  C1    0.00  0.0  0
 PZR  CONST_03  C5   C6  C2  C1  180.00  0.0  0
 PZR  CONST_04  C6   N1  N2  C1    0.00  0.0  0
 PZR  CONST_05  C2   C1  N2  N1    0.00  0.0  0
 PZR  CONST_06  C3   C2  C6  N1  180.00  0.0  0
 PZR  CONST_07  C4   C5  C6  N1  180.00  0.0  0
 PZR  CONST_08  C4   N3  C3  C2    0.00  0.0  0
 PZR  CONST_09  N2   N1  C6  C2    0.00  0.0  0
 PZR  CONST_10  C4   C5  C6  C2    0.00  0.0  0
 PZR  CONST_11  C3   C2  C1  N2  180.00  0.0  0
 PZR  CONST_12  C6   C2  C1  N2    0.00  0.0  0
 PZR  CONST_13  C5   C6  N1  N2  180.00  0.0  0
 PZR  CONST_14  C5   C6  C2  C3    0.00  0.0  0
 PZR  CONST_15  C5   C4  N3  C3    0.00  0.0  0
 PZR  CONST_16  C6   C2  C3  N3    0.00  0.0  0
 PZR  CONST_17  C6   C5  C4  N3    0.00  0.0  0
 PZR  CONST_18  H3   C3  C2  C1    0.00  0.0  0
 PZR  CONST_19  HN1  N1  N2  C1  180.00  0.0  0
 PZR  CONST_20  H1   C1  N2  N1  180.00  0.0  0
 PZR  CONST_21  H5   C5  C6  N1    0.00  0.0  0
 PZR  CONST_22  H4   C4  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
 PZR  plan-1  C1   0.020
 PZR  plan-1  N1   0.020
 PZR  plan-1  C2   0.020
 PZR  plan-1  N2   0.020
 PZR  plan-1  C3   0.020
 PZR  plan-1  N3   0.020
 PZR  plan-1  C4   0.020
 PZR  plan-1  C5   0.020
 PZR  plan-1  C6   0.020
 PZR  plan-1  H1   0.020
 PZR  plan-1  HN1  0.020
 PZR  plan-1  H3   0.020
 PZR  plan-1  H4   0.020
 PZR  plan-1  H5   0.020

