# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 23:46:21 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)c2nn[nH]c2N1
#
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
 AZA  AZA  3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione  ligand  14  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AZA
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
 AZA  N1   N  NR16  0  -0.737   0.7154  -0.0157  -1.5261
 AZA  C2   C  CR6   0   0.689  -0.6419   0.0174  -1.7820
 AZA  O2   O  OC    0  -0.455  -1.0895   0.0392  -2.9051
 AZA  N3   N  NR16  0  -0.728  -1.4493   0.0234  -0.6662
 AZA  C4   C  CR56  0   0.648  -0.8865   0.0001   0.5609
 AZA  C5   C  CR56  0  -0.036   0.4669  -0.0307   0.7932
 AZA  C6   C  CR6   0   0.564   1.3924  -0.0401  -0.3094
 AZA  O6   O  OC    0  -0.433   2.6014  -0.0653  -0.2541
 AZA  N7   N  N     0  -0.283   0.6649  -0.0461   2.1319
 AZA  N8   N  N     0  -0.068  -0.4673  -0.0272   2.7140
 AZA  N9   N  NR15  0  -0.496  -1.4303   0.0017   1.7741
 AZA  HN1  H  HNR6  0   0.435   1.2970  -0.0194  -2.3552
 AZA  HN3  H  HNR6  0   0.449  -2.4508   0.0476  -0.7994
 AZA  HN9  H  HNR5  0   0.451  -2.4047   0.0168   2.0425

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
 AZA  N1  C2   aromatic  1.382  0.020  1.382
 AZA  N1  C6   aromatic  1.393  0.020  1.393
 AZA  N1  HN1  single    0.860  0.020  1.020
 AZA  C2  O2   double    1.209  0.020  1.209
 AZA  C2  N3   aromatic  1.377  0.020  1.377
 AZA  N3  C4   aromatic  1.350  0.020  1.350
 AZA  N3  HN3  single    0.860  0.020  1.020
 AZA  C4  C5   aromatic  1.373  0.020  1.373
 AZA  C4  N9   aromatic  1.330  0.020  1.330
 AZA  C5  C6   aromatic  1.440  0.020  1.440
 AZA  C5  N7   aromatic  1.353  0.020  1.353
 AZA  C6  O6   double    1.211  0.020  1.211
 AZA  N7  N8   aromatic  1.273  0.020  1.273
 AZA  N8  N9   aromatic  1.346  0.020  1.346
 AZA  N9  HN9  single    0.860  0.020  1.020

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
 AZA  HN1  N1  C6  115.85  3.000
 AZA  HN1  N1  C2  114.37  3.000
 AZA  C6   N1  C2  129.78  3.000
 AZA  N3   C2  O2  122.37  3.000
 AZA  N3   C2  N1  115.21  3.000
 AZA  O2   C2  N1  122.42  3.000
 AZA  HN3  N3  C4  122.22  3.000
 AZA  HN3  N3  C2  118.31  3.000
 AZA  C4   N3  C2  119.46  3.000
 AZA  N9   C4  C5  104.41  3.000
 AZA  N9   C4  N3  131.21  3.000
 AZA  C5   C4  N3  124.39  3.000
 AZA  N7   C5  C6  131.57  3.000
 AZA  N7   C5  C4  108.16  3.000
 AZA  C6   C5  C4  120.27  3.000
 AZA  O6   C6  C5  127.39  3.000
 AZA  O6   C6  N1  121.72  3.000
 AZA  C5   C6  N1  110.89  3.000
 AZA  N8   N7  C5  108.78  3.000
 AZA  N9   N8  N7  108.50  3.000
 AZA  HN9  N9  N8  120.31  3.000
 AZA  HN9  N9  C4  129.54  3.000
 AZA  N8   N9  C4  110.15  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
 AZA  CONST_01  C4   N3  C2  N1    0.00  0.0  0
 AZA  CONST_02  C4   C5  C6  N1    0.00  0.0  0
 AZA  CONST_03  N7   C5  C6  N1  180.00  0.0  0
 AZA  CONST_04  C5   C6  N1  C2    0.00  0.0  0
 AZA  CONST_05  C5   C4  N3  C2    0.00  0.0  0
 AZA  CONST_06  N9   C4  N3  C2  180.00  0.0  0
 AZA  CONST_07  C6   N1  C2  N3    0.00  0.0  0
 AZA  CONST_08  C6   C5  C4  N3    0.00  0.0  0
 AZA  CONST_09  N7   C5  C4  N3  180.00  0.0  0
 AZA  CONST_10  N8   N9  C4  N3  180.00  0.0  0
 AZA  CONST_11  N8   N7  C5  C4    0.00  0.0  0
 AZA  CONST_12  N7   N8  N9  C4    0.00  0.0  0
 AZA  CONST_13  N8   N9  C4  C5    0.00  0.0  0
 AZA  CONST_14  N9   N8  N7  C5    0.00  0.0  0
 AZA  CONST_15  N9   C4  C5  C6  180.00  0.0  0
 AZA  CONST_16  N8   N7  C5  C6  180.00  0.0  0
 AZA  CONST_17  N9   C4  C5  N7    0.00  0.0  0
 AZA  CONST_18  O6   C6  N1  C2  180.00  0.0  0
 AZA  CONST_19  C6   N1  C2  O2  180.00  0.0  0
 AZA  CONST_20  C4   N3  C2  O2  180.00  0.0  0
 AZA  CONST_21  O6   C6  C5  C4  180.00  0.0  0
 AZA  CONST_22  N7   C5  C6  O6    0.00  0.0  0
 AZA  CONST_23  HN3  N3  C2  N1  180.00  0.0  0
 AZA  CONST_24  HN1  N1  C2  N3  180.00  0.0  0
 AZA  CONST_25  HN9  N9  C4  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
 AZA  plan-1  N1   0.020
 AZA  plan-1  C2   0.020
 AZA  plan-1  O2   0.020
 AZA  plan-1  N3   0.020
 AZA  plan-1  C4   0.020
 AZA  plan-1  C5   0.020
 AZA  plan-1  C6   0.020
 AZA  plan-1  O6   0.020
 AZA  plan-1  N7   0.020
 AZA  plan-1  N8   0.020
 AZA  plan-1  N9   0.020
 AZA  plan-1  HN1  0.020
 AZA  plan-1  HN3  0.020
 AZA  plan-1  HN9  0.020

