# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:34:48 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 3H-pyrazolo[4,3-d]pyrimidin-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ncnc2CN=Nc12
#
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
 PPO  PPO  3H-pyrazolo[4,3-d]pyrimidin-7-ol  ligand  14  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PPO
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
 PPO  O6    O  OH1   0  -0.694   1.8633  -0.0682   1.8003
 PPO  C6    C  CR6   0   0.455   0.6696  -0.0717   1.2235
 PPO  C5    C  CR56  0   0.117   0.4598  -0.0739  -0.1520
 PPO  N7    N  N     0  -0.220   1.3559  -0.1222  -1.2304
 PPO  N8    N  N     0  -0.175   0.7277  -0.0984  -2.3050
 PPO  C9    C  CH2   0  -0.369  -0.7142  -0.0317  -2.0835
 PPO  C4    C  CR56  0   0.131  -0.8396  -0.0184  -0.6077
 PPO  N3    N  N     0  -0.445  -1.8992   0.0463   0.1794
 PPO  C2    C  CR16  0   0.081  -1.5927   0.0486   1.4724
 PPO  N1    N  N     0  -0.323  -0.3837  -0.0106   2.0187
 PPO  HO6   H  HOH1  0   0.462   2.5089  -0.5755   1.2910
 PPO  HC91  H  HCH2  0   0.333  -1.1907  -0.8920  -2.5618
 PPO  HC92  H  HCH2  0   0.345  -1.1129   0.8635  -2.5691
 PPO  HC2   H  HCR6  0   0.301  -2.4240   0.1007   2.1653

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
 PPO  O6  C6    single    1.326  0.020  1.326
 PPO  O6  HO6   single    0.850  0.020  0.980
 PPO  C6  C5    aromatic  1.391  0.020  1.391
 PPO  C6  N1    aromatic  1.321  0.020  1.321
 PPO  C5  N7    single    1.403  0.020  1.403
 PPO  C5  C4    aromatic  1.378  0.020  1.378
 PPO  N7  N8    double    1.245  0.020  1.245
 PPO  N8  C9    single    1.460  0.020  1.460
 PPO  C9  C4    single    1.481  0.020  1.481
 PPO  C9  HC91  single    0.970  0.020  1.090
 PPO  C9  HC92  single    0.970  0.020  1.090
 PPO  C4  N3    aromatic  1.321  0.020  1.321
 PPO  N3  C2    aromatic  1.329  0.020  1.329
 PPO  C2  N1    aromatic  1.328  0.020  1.328
 PPO  C2  HC2   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
 PPO  HO6   O6  C6    111.77  3.000
 PPO  N1    C6  C5    118.35  3.000
 PPO  N1    C6  O6    117.12  3.000
 PPO  C5    C6  O6    124.46  3.000
 PPO  C4    C5  N7    110.45  3.000
 PPO  C4    C5  C6    117.96  3.000
 PPO  N7    C5  C6    131.58  3.000
 PPO  N8    N7  C5    109.91  3.000
 PPO  C9    N8  N7    111.60  3.000
 PPO  HC92  C9  HC91  106.91  3.000
 PPO  HC92  C9  C4    113.84  3.000
 PPO  HC91  C9  C4    113.95  3.000
 PPO  HC92  C9  N8    109.26  3.000
 PPO  HC91  C9  N8    109.15  3.000
 PPO  C4    C9  N8    103.60  3.000
 PPO  N3    C4  C9    131.43  3.000
 PPO  N3    C4  C5    124.13  3.000
 PPO  C9    C4  C5    104.43  3.000
 PPO  C2    N3  C4    113.25  3.000
 PPO  HC2   C2  N1    115.95  3.000
 PPO  HC2   C2  N3    116.45  3.000
 PPO  N1    C2  N3    127.60  3.000
 PPO  C2    N1  C6    118.70  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
 PPO  CONST_01  N3   C4  C5  C6    0.00  0.0  0
 PPO  CONST_02  N3   C2  N1  C6    0.00  0.0  0
 PPO  CONST_03  C2   N1  C6  C5    0.00  0.0  0
 PPO  CONST_04  C2   N3  C4  C5    0.00  0.0  0
 PPO  CONST_05  N1   C6  C5  C4    0.00  0.0  0
 PPO  CONST_06  N1   C2  N3  C4    0.00  0.0  0
 PPO  CONST_07  N7   C5  C6  O6    0.00  0.0  0
 PPO  CONST_08  C4   C5  C6  O6  180.00  0.0  0
 PPO  CONST_09  C2   N1  C6  O6  180.00  0.0  0
 PPO  CONST_10  HC2  C2  N1  C6  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
 PPO  plan-1  O6    0.020
 PPO  plan-1  C6    0.020
 PPO  plan-1  C5    0.020
 PPO  plan-1  N7    0.020
 PPO  plan-1  N8    0.020
 PPO  plan-1  C9    0.020
 PPO  plan-1  C4    0.020
 PPO  plan-1  N3    0.020
 PPO  plan-1  C2    0.020
 PPO  plan-1  N1    0.020
 PPO  plan-1  HC91  0.020
 PPO  plan-1  HC92  0.020
 PPO  plan-1  HC2   0.020

