# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 08:14:35 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: 1H-1,2,4-triazole-3,5-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]nc(N)n1
#
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
 XIX  XIX  1H-1,2,4-triazole-3,5-diamine  ligand  12  7  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XIX
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
 XIX  N1    N  N     0  -0.348   0.7305  -1.1553   0.0422
 XIX  N2    N  NR15  0  -0.496  -0.6311  -1.0814  -0.0390
 XIX  N4    N  NH2   0  -0.846  -2.3105   0.5980  -0.1981
 XIX  C6    C  CR5   0   0.483   1.0654   0.1110   0.0777
 XIX  N7    N  N     0  -0.547   0.0323   0.9873   0.0206
 XIX  N8    N  NH2   0  -0.847   2.3611   0.5402   0.2283
 XIX  C2    C  CR5   0   0.635  -1.0214   0.1936  -0.0556
 XIX  H2    H  HNR5  0   0.416  -1.1908  -1.9159  -0.1014
 XIX  H41N  H  HNH2  0   0.397  -3.0199  -0.0438   0.1182
 XIX  H42N  H  HNH2  0   0.396  -2.4864   1.5455   0.0956
 XIX  H81N  H  HNH2  0   0.378   3.0532  -0.1291  -0.0700
 XIX  H82N  H  HNH2  0   0.379   2.5353   1.4498  -0.1688

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
 XIX  N1  N2    aromatic  1.366  0.020  1.366
 XIX  N1  C6    aromatic  1.310  0.020  1.310
 XIX  N2  C2    aromatic  1.334  0.020  1.334
 XIX  N4  C2    single    1.359  0.020  1.359
 XIX  C6  N7    aromatic  1.356  0.020  1.356
 XIX  C6  N8    single    1.373  0.020  1.373
 XIX  N7  C2    aromatic  1.321  0.020  1.321
 XIX  N2  H2    single    0.860  0.020  1.020
 XIX  N4  H41N  single    0.890  0.020  1.040
 XIX  N4  H42N  single    0.890  0.020  1.040
 XIX  N8  H81N  single    0.890  0.020  1.040
 XIX  N8  H82N  single    0.890  0.020  1.040

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
 XIX  C6    N1  N2    101.78  3.000
 XIX  H2    N2  C2    128.98  3.000
 XIX  H2    N2  N1    120.87  3.000
 XIX  C2    N2  N1    110.13  3.000
 XIX  H42N  N4  H41N  112.63  3.000
 XIX  H42N  N4  C2    114.52  3.000
 XIX  H41N  N4  C2    116.45  3.000
 XIX  N8    C6  N7    121.43  3.000
 XIX  N8    C6  N1    123.10  3.000
 XIX  N7    C6  N1    115.39  3.000
 XIX  C2    N7  C6    102.81  3.000
 XIX  H82N  N8  H81N  111.35  3.000
 XIX  H82N  N8  C6    113.71  3.000
 XIX  H81N  N8  C6    114.08  3.000
 XIX  N7    C2  N4    125.73  3.000
 XIX  N7    C2  N2    109.89  3.000
 XIX  N4    C2  N2    124.31  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
 XIX  CONST_01  N7  C2  N2  N1    0.00  0.0  0
 XIX  CONST_02  C2  N7  C6  N1    0.00  0.0  0
 XIX  CONST_03  N7  C6  N1  N2    0.00  0.0  0
 XIX  CONST_04  C6  N7  C2  N2    0.00  0.0  0
 XIX  CONST_05  C2  N2  N1  C6    0.00  0.0  0
 XIX  CONST_06  N4  C2  N2  N1  180.00  0.0  0
 XIX  CONST_07  N8  C6  N1  N2  180.00  0.0  0
 XIX  CONST_08  C6  N7  C2  N4  180.00  0.0  0
 XIX  CONST_09  C2  N7  C6  N8  180.00  0.0  0
 XIX  CONST_10  H2  N2  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
 XIX  plan-1  N1    0.020
 XIX  plan-1  N2    0.020
 XIX  plan-1  N4    0.020
 XIX  plan-1  C6    0.020
 XIX  plan-1  N7    0.020
 XIX  plan-1  N8    0.020
 XIX  plan-1  C2    0.020
 XIX  plan-1  H2    0.020
 XIX  plan-2  N4    0.020
 XIX  plan-2  C2    0.020
 XIX  plan-2  H41N  0.020
 XIX  plan-2  H42N  0.020
 XIX  plan-3  C6    0.020
 XIX  plan-3  N8    0.020
 XIX  plan-3  H81N  0.020
 XIX  plan-3  H82N  0.020

