# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:56:54 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: 5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(O)c2[nH]nnc2n1
#
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
 AZG  AZG  5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol  ligand  15  11  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AZG
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
 AZG  C4    C  CR56  0   0.326  -0.9287   0.0583  -0.4587
 AZG  N3    N  N     0  -0.487  -1.4678   0.1142   0.7581
 AZG  C2    C  CR6   0   0.548  -0.5705   0.0577   1.7290
 AZG  N2    N  NH2   0  -0.815  -1.0016   0.1427   3.0030
 AZG  N1    N  N     0  -0.480   0.7748  -0.0490   1.5810
 AZG  C6    C  CR6   0   0.539   1.2937  -0.1040   0.3888
 AZG  O6    O  OH1   0  -0.572   2.6083  -0.2079   0.3184
 AZG  C5    C  CR56  0   0.091   0.4296  -0.0507  -0.7203
 AZG  N7    N  NR15  0  -0.502   0.4981  -0.0753  -2.0728
 AZG  N8    N  N     0  -0.040  -0.7048   0.0104  -2.5882
 AZG  N9    N  N     0  -0.341  -1.5826   0.0925  -1.6500
 AZG  HN21  H  HNH2  0   0.398  -0.3721  -0.1143   3.7430
 AZG  HN22  H  HNH2  0   0.397  -1.9845   0.0328   3.1835
 AZG  HO6   H  HOH1  0   0.497   2.9264  -0.2483  -0.5917
 AZG  HN7   H  HNR5  0   0.444   1.2961  -0.1510  -2.6867

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
 AZG  C4  N3    aromatic  1.332  0.020  1.332
 AZG  C4  C5    aromatic  1.388  0.020  1.388
 AZG  C4  N9    aromatic  1.359  0.020  1.359
 AZG  N3  C2    aromatic  1.323  0.020  1.323
 AZG  C2  N2    single    1.348  0.020  1.348
 AZG  C2  N1    aromatic  1.358  0.020  1.358
 AZG  N2  HN21  single    0.890  0.020  1.040
 AZG  N2  HN22  single    0.890  0.020  1.040
 AZG  N1  C6    aromatic  1.301  0.020  1.301
 AZG  C6  O6    single    1.321  0.020  1.321
 AZG  C6  C5    aromatic  1.407  0.020  1.407
 AZG  O6  HO6   single    0.850  0.020  0.980
 AZG  C5  N7    aromatic  1.354  0.020  1.354
 AZG  N7  N8    aromatic  1.311  0.020  1.311
 AZG  N7  HN7   single    0.860  0.020  1.020
 AZG  N8  N9    aromatic  1.287  0.020  1.287

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
 AZG  N9    C4  C5    107.91  3.000
 AZG  N9    C4  N3    127.22  3.000
 AZG  C5    C4  N3    124.87  3.000
 AZG  C2    N3  C4    113.20  3.000
 AZG  N1    C2  N2    115.15  3.000
 AZG  N1    C2  N3    126.54  3.000
 AZG  N2    C2  N3    118.29  3.000
 AZG  HN22  N2  HN21  116.90  3.000
 AZG  HN22  N2  C2    118.40  3.000
 AZG  HN21  N2  C2    118.66  3.000
 AZG  C6    N1  C2    119.89  3.000
 AZG  C5    C6  O6    124.91  3.000
 AZG  C5    C6  N1    118.40  3.000
 AZG  O6    C6  N1    116.69  3.000
 AZG  HO6   O6  C6    112.44  3.000
 AZG  N7    C5  C6    139.06  3.000
 AZG  N7    C5  C4    103.84  3.000
 AZG  C6    C5  C4    117.10  3.000
 AZG  HN7   N7  N8    119.40  3.000
 AZG  HN7   N7  C5    130.43  3.000
 AZG  N8    N7  C5    110.17  3.000
 AZG  N9    N8  N7    110.07  3.000
 AZG  N8    N9  C4    108.01  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
 AZG  CONST_01  N1    C2  N3  C4    0.00  0.0  0
 AZG  CONST_02  N1    C6  C5  C4    0.00  0.0  0
 AZG  CONST_03  N8    N7  C5  C4    0.00  0.0  0
 AZG  CONST_04  N7    N8  N9  C4    0.00  0.0  0
 AZG  CONST_05  C6    C5  C4  N3    0.00  0.0  0
 AZG  CONST_06  N7    C5  C4  N3  180.00  0.0  0
 AZG  CONST_07  N8    N9  C4  N3  180.00  0.0  0
 AZG  CONST_08  C6    N1  C2  N3    0.00  0.0  0
 AZG  CONST_09  C5    C4  N3  C2    0.00  0.0  0
 AZG  CONST_10  N9    C4  N3  C2  180.00  0.0  0
 AZG  CONST_11  C5    C6  N1  C2    0.00  0.0  0
 AZG  CONST_12  N7    C5  C6  N1  180.00  0.0  0
 AZG  CONST_13  N9    C4  C5  C6  180.00  0.0  0
 AZG  CONST_14  N8    N7  C5  C6  180.00  0.0  0
 AZG  CONST_15  N8    N9  C4  C5    0.00  0.0  0
 AZG  CONST_16  N9    N8  N7  C5    0.00  0.0  0
 AZG  CONST_17  N9    C4  C5  N7    0.00  0.0  0
 AZG  CONST_18  N2    C2  N3  C4  180.00  0.0  0
 AZG  CONST_19  O6    C6  C5  C4  180.00  0.0  0
 AZG  CONST_20  O6    C6  N1  C2  180.00  0.0  0
 AZG  CONST_21  C6    N1  C2  N2  180.00  0.0  0
 AZG  CONST_22  N7    C5  C6  O6    0.00  0.0  0
 AZG  CONST_23  HN7   N7  C5  C4  180.00  0.0  0
 AZG  CONST_24  HN21  N2  C2  N3  180.00  0.0  0
 AZG  CONST_25  HN22  N2  C2  N3    0.00  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
 AZG  plan-1  C4    0.020
 AZG  plan-1  N3    0.020
 AZG  plan-1  C2    0.020
 AZG  plan-1  N2    0.020
 AZG  plan-1  N1    0.020
 AZG  plan-1  C6    0.020
 AZG  plan-1  O6    0.020
 AZG  plan-1  C5    0.020
 AZG  plan-1  N7    0.020
 AZG  plan-1  N8    0.020
 AZG  plan-1  N9    0.020
 AZG  plan-1  HN7   0.020
 AZG  plan-2  C2    0.020
 AZG  plan-2  N2    0.020
 AZG  plan-2  HN21  0.020
 AZG  plan-2  HN22  0.020

