# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:14:24 2021
#   Inital geometry file: a 44 line input string
#   Ligand name: 2H-pyrazolo[3,4-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cnc2n[nH]cc2c1
#
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
 WQA  WQA  2H-pyrazolo[3,4-b]pyridin-5-amine  ligand  16  10  .  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_WQA
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
 WQA  N1  N  N     0  -0.408  -1.6119  14.9301   1.6259
 WQA  N3  N  NR15  0  -0.394  -4.7929  15.1801   0.4687
 WQA  C4  C  CR56  0  -0.117  -2.8788  14.7341  -0.4512
 WQA  C5  C  CR16  0  -0.298  -1.7165  14.4245  -1.1851
 WQA  C   C  CR6   0   0.220  -0.5321  14.3833  -0.4898
 WQA  C2  C  CR56  0   0.335  -2.7737  14.9749   0.9442
 WQA  C1  C  CR16  0  -0.131  -0.5548  14.6486   0.9216
 WQA  C3  C  CR15  0  -0.050  -4.2355  14.8821  -0.7126
 WQA  N2  N  N     0  -0.306  -3.9602  15.2469   1.4918
 WQA  H1  H  HNR5  0   0.432  -5.7759  15.3437   0.6268
 WQA  H2  H  HCR6  0   0.264  -1.7525  14.2309  -2.2504
 WQA  H3  H  HNH2  0   0.378   1.3878  13.7369  -0.4882
 WQA  H4  H  HNH2  0   0.379   0.6499  13.6693  -1.9712
 WQA  H5  H  HCR6  0   0.265   0.3911  14.6127   1.4568
 WQA  H6  H  HCR5  0   0.291  -4.8189  14.7998  -1.6144
 WQA  N   N  NH2   0  -0.862   0.6942  14.1549  -1.0887

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
 WQA  N   C   single    1.384  0.020  1.384
 WQA  C5  C   aromatic  1.374  0.020  1.374
 WQA  C5  C4  aromatic  1.409  0.020  1.409
 WQA  C3  C4  aromatic  1.390  0.020  1.390
 WQA  C3  N3  aromatic  1.340  0.020  1.340
 WQA  C   C1  aromatic  1.436  0.020  1.436
 WQA  C4  C2  aromatic  1.420  0.020  1.420
 WQA  N3  N2  aromatic  1.321  0.020  1.321
 WQA  C1  N1  aromatic  1.301  0.020  1.301
 WQA  C2  N2  aromatic  1.335  0.020  1.335
 WQA  C2  N1  aromatic  1.348  0.020  1.348
 WQA  N3  H1  single    0.860  0.020  1.020
 WQA  C5  H2  single    0.930  0.020  1.080
 WQA  N   H3  single    0.890  0.020  1.040
 WQA  N   H4  single    0.890  0.020  1.040
 WQA  C1  H5  single    0.930  0.020  1.080
 WQA  C3  H6  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
 WQA  C1  N1  C2  115.71  3.000
 WQA  H1  N3  N2  118.99  3.000
 WQA  H1  N3  C3  125.42  3.000
 WQA  N2  N3  C3  115.59  3.000
 WQA  C3  C4  C2  103.83  3.000
 WQA  C2  C4  C5  119.21  3.000
 WQA  C3  C4  C5  136.96  3.000
 WQA  H2  C5  C   121.38  3.000
 WQA  H2  C5  C4  121.61  3.000
 WQA  C   C5  C4  117.01  3.000
 WQA  C1  C   N   118.02  3.000
 WQA  C1  C   C5  118.56  3.000
 WQA  N   C   C5  123.36  3.000
 WQA  N2  C2  C4  111.83  3.000
 WQA  N2  C2  N1  124.44  3.000
 WQA  C4  C2  N1  123.73  3.000
 WQA  H5  C1  C   117.63  3.000
 WQA  H5  C1  N1  116.58  3.000
 WQA  C   C1  N1  125.78  3.000
 WQA  H6  C3  C4  132.70  3.000
 WQA  H6  C3  N3  121.99  3.000
 WQA  C4  C3  N3  105.31  3.000
 WQA  C2  N2  N3  103.43  3.000
 WQA  H4  N   H3  110.60  3.000
 WQA  H4  N   C   114.80  3.000
 WQA  H3  N   C   114.86  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
 WQA  CONST_01  C5  C   C1  N1    0.00  0.0  0
 WQA  CONST_02  C5  C4  C2  N1    0.00  0.0  0
 WQA  CONST_03  C3  C4  C2  N1  180.00  0.0  0
 WQA  CONST_04  N3  N2  C2  N1  180.00  0.0  0
 WQA  CONST_05  C5  C4  C3  N3  180.00  0.0  0
 WQA  CONST_06  C2  C4  C3  N3    0.00  0.0  0
 WQA  CONST_07  C4  C2  N2  N3    0.00  0.0  0
 WQA  CONST_08  C1  C   C5  C4    0.00  0.0  0
 WQA  CONST_09  N2  N3  C3  C4    0.00  0.0  0
 WQA  CONST_10  C1  N1  C2  C4    0.00  0.0  0
 WQA  CONST_11  N2  C2  C4  C5  180.00  0.0  0
 WQA  CONST_12  C3  C4  C5  C   180.00  0.0  0
 WQA  CONST_13  C2  C4  C5  C     0.00  0.0  0
 WQA  CONST_14  C2  N1  C1  C     0.00  0.0  0
 WQA  CONST_15  C3  N3  N2  C2    0.00  0.0  0
 WQA  CONST_16  N2  C2  N1  C1  180.00  0.0  0
 WQA  CONST_17  N2  C2  C4  C3    0.00  0.0  0
 WQA  CONST_18  N   C   C1  N1  180.00  0.0  0
 WQA  CONST_19  N   C   C5  C4  180.00  0.0  0
 WQA  CONST_20  H1  N3  C3  C4  180.00  0.0  0
 WQA  CONST_21  H5  C1  C   C5  180.00  0.0  0
 WQA  CONST_22  H6  C3  C4  C5    0.00  0.0  0
 WQA  CONST_23  H2  C5  C4  C2  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
 WQA  plan-1  N1  0.020
 WQA  plan-1  N3  0.020
 WQA  plan-1  C4  0.020
 WQA  plan-1  C5  0.020
 WQA  plan-1  C   0.020
 WQA  plan-1  C2  0.020
 WQA  plan-1  C1  0.020
 WQA  plan-1  C3  0.020
 WQA  plan-1  N2  0.020
 WQA  plan-1  H1  0.020
 WQA  plan-1  H2  0.020
 WQA  plan-1  H5  0.020
 WQA  plan-1  H6  0.020
 WQA  plan-1  N   0.020
 WQA  plan-2  C   0.020
 WQA  plan-2  H3  0.020
 WQA  plan-2  H4  0.020
 WQA  plan-2  N   0.020

