# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 21:18:12 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: 2~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n[nH]cc12
#
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
 TVW  TVW  2~{H}-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  15  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TVW
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
 TVW  C1  C  CR6   0   0.472  4.7058  -4.1013  18.7081
 TVW  N1  N  NH2   0  -0.812  4.5204  -5.2153  18.0030
 TVW  C2  C  CR16  0   0.038  3.9337  -2.5389  20.2051
 TVW  N2  N  N     0  -0.485  3.7345  -3.6669  19.4990
 TVW  C3  C  CR56  0   0.374  5.9849  -2.1814  19.4404
 TVW  N3  N  N     0  -0.453  4.9793  -1.7574  20.2423
 TVW  C4  C  CR56  0  -0.234  5.9114  -3.3510  18.6458
 TVW  N4  N  NR15  0  -0.402  7.8045  -2.3430  18.4216
 TVW  C5  C  CR15  0   0.003  7.1353  -3.4115  17.9955
 TVW  N5  N  N     0  -0.304  7.1535  -1.5718  19.2925
 TVW  H1  H  HNH2  0   0.404  3.6530  -5.7195  18.0795
 TVW  H2  H  HNH2  0   0.416  5.2307  -5.5877  17.3974
 TVW  H3  H  HCR6  0   0.245  3.0939  -2.2487  20.8296
 TVW  H4  H  HNR5  0   0.434  8.7397  -2.0844  18.1422
 TVW  H5  H  HCR5  0   0.303  7.5573  -4.1100  17.2913

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
 TVW  C5  N4  aromatic  1.331  0.020  1.331
 TVW  C5  C4  aromatic  1.387  0.020  1.387
 TVW  N1  C1  single    1.331  0.020  1.331
 TVW  N4  N5  aromatic  1.333  0.020  1.333
 TVW  C4  C1  aromatic  1.421  0.020  1.421
 TVW  C4  C3  aromatic  1.416  0.020  1.416
 TVW  C1  N2  aromatic  1.326  0.020  1.326
 TVW  N5  C3  aromatic  1.326  0.020  1.326
 TVW  C3  N3  aromatic  1.354  0.020  1.354
 TVW  N2  C2  aromatic  1.346  0.020  1.346
 TVW  N3  C2  aromatic  1.306  0.020  1.306
 TVW  N1  H1  single    0.860  0.020  1.020
 TVW  N1  H2  single    0.860  0.020  1.020
 TVW  C2  H3  single    0.930  0.020  1.080
 TVW  N4  H4  single    0.860  0.020  1.020
 TVW  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
 TVW  C4  C1  N2  118.34  3.000
 TVW  N2  C1  N1  119.22  3.000
 TVW  C4  C1  N1  122.45  3.000
 TVW  H2  N1  H1  118.00  3.000
 TVW  H2  N1  C1  122.06  3.000
 TVW  H1  N1  C1  119.94  3.000
 TVW  H3  C2  N3  116.29  3.000
 TVW  H3  C2  N2  114.28  3.000
 TVW  N3  C2  N2  129.43  3.000
 TVW  C2  N2  C1  118.64  3.000
 TVW  N5  C3  C4  111.27  3.000
 TVW  N5  C3  N3  125.20  3.000
 TVW  C4  C3  N3  123.53  3.000
 TVW  C3  N3  C2  112.97  3.000
 TVW  C5  C4  C3  104.67  3.000
 TVW  C3  C4  C1  117.09  3.000
 TVW  C5  C4  C1  138.24  3.000
 TVW  H4  N4  N5  119.01  3.000
 TVW  H4  N4  C5  125.65  3.000
 TVW  N5  N4  C5  115.35  3.000
 TVW  H5  C5  N4  122.18  3.000
 TVW  H5  C5  C4  132.83  3.000
 TVW  N4  C5  C4  104.98  3.000
 TVW  N4  N5  C3  103.73  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
 TVW  CONST_01  N4  C5  C4  C1  180.00  0.0  0
 TVW  CONST_02  N5  C3  C4  C1  180.00  0.0  0
 TVW  CONST_03  N3  C3  C4  C1    0.00  0.0  0
 TVW  CONST_04  N3  C2  N2  C1    0.00  0.0  0
 TVW  CONST_05  C4  C1  N2  C2    0.00  0.0  0
 TVW  CONST_06  C4  C3  N3  C2    0.00  0.0  0
 TVW  CONST_07  N5  C3  N3  C2  180.00  0.0  0
 TVW  CONST_08  C5  C4  C1  N2  180.00  0.0  0
 TVW  CONST_09  C3  C4  C1  N2    0.00  0.0  0
 TVW  CONST_10  C3  N3  C2  N2    0.00  0.0  0
 TVW  CONST_11  N4  C5  C4  C3    0.00  0.0  0
 TVW  CONST_12  C5  N4  N5  C3    0.00  0.0  0
 TVW  CONST_13  C5  C4  C3  N3  180.00  0.0  0
 TVW  CONST_14  N4  N5  C3  N3  180.00  0.0  0
 TVW  CONST_15  N5  N4  C5  C4    0.00  0.0  0
 TVW  CONST_16  N4  N5  C3  C4    0.00  0.0  0
 TVW  CONST_17  N5  C3  C4  C5    0.00  0.0  0
 TVW  CONST_18  C5  C4  C1  N1    0.00  0.0  0
 TVW  CONST_19  C3  C4  C1  N1  180.00  0.0  0
 TVW  CONST_20  C2  N2  C1  N1  180.00  0.0  0
 TVW  CONST_21  H5  C5  C4  C1    0.00  0.0  0
 TVW  CONST_22  H3  C2  N2  C1  180.00  0.0  0
 TVW  CONST_23  H4  N4  N5  C3  180.00  0.0  0
 TVW  CONST_24  H1  N1  C1  N2    0.00  0.0  0
 TVW  CONST_25  H2  N1  C1  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
 TVW  plan-1  C1  0.020
 TVW  plan-1  N1  0.020
 TVW  plan-1  C2  0.020
 TVW  plan-1  N2  0.020
 TVW  plan-1  C3  0.020
 TVW  plan-1  N3  0.020
 TVW  plan-1  C4  0.020
 TVW  plan-1  N4  0.020
 TVW  plan-1  C5  0.020
 TVW  plan-1  N5  0.020
 TVW  plan-1  H3  0.020
 TVW  plan-1  H4  0.020
 TVW  plan-1  H5  0.020
 TVW  plan-2  C1  0.020
 TVW  plan-2  N1  0.020
 TVW  plan-2  H1  0.020
 TVW  plan-2  H2  0.020

