# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:33:54 2022
#   Inital geometry file: a 30 line input string
#   Ligand name: 1H-1,2,4-triazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]cn1
#
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
 3TR  3TR  '1H-1,2,4-triazol-3-amine '  ligand  10  6  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3TR
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
 3TR  N1    N  NR15  0  -0.421  -1.2926   0.6060  -0.0100
 3TR  N2    N  N     0  -0.321  -0.0433   1.1069   0.0404
 3TR  C3    C  CR5   0   0.474   0.6921   0.0148   0.0748
 3TR  N4    N  N     0  -0.498  -0.0151  -1.1401   0.0458
 3TR  C5    C  CR15  0   0.126  -1.2608  -0.7185  -0.0093
 3TR  N3A   N  NH2   0  -0.847   2.0581   0.0308   0.1929
 3TR  HN1   H  HNR5  0   0.427  -2.0931   1.2162  -0.0505
 3TR  H5    H  HCR5  0   0.296  -2.1459  -1.3339  -0.0499
 3TR  H3A1  H  HNH2  0   0.381   2.4956   0.8797  -0.1293
 3TR  H3A2  H  HNH2  0   0.383   2.5096  -0.7862  -0.1868

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
 3TR  N1   N2    aromatic  1.347  0.020  1.347
 3TR  N1   C5    aromatic  1.325  0.020  1.325
 3TR  N1   HN1   single    0.860  0.020  1.020
 3TR  N2   C3    aromatic  1.317  0.020  1.317
 3TR  C3   N4    aromatic  1.355  0.020  1.355
 3TR  C3   N3A   single    1.371  0.020  1.371
 3TR  N4   C5    aromatic  1.316  0.020  1.316
 3TR  C5   H5    single    0.930  0.020  1.080
 3TR  N3A  H3A1  single    0.890  0.020  1.040
 3TR  N3A  H3A2  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
 3TR  HN1   N1   C5    128.66  3.000
 3TR  HN1   N1   N2    120.88  3.000
 3TR  C5    N1   N2    110.45  3.000
 3TR  C3    N2   N1    102.16  3.000
 3TR  N3A   C3   N4    122.13  3.000
 3TR  N3A   C3   N2    123.29  3.000
 3TR  N4    C3   N2    114.51  3.000
 3TR  C5    N4   C3    102.82  3.000
 3TR  H5    C5   N4    126.53  3.000
 3TR  H5    C5   N1    123.41  3.000
 3TR  N4    C5   N1    110.06  3.000
 3TR  H3A2  N3A  H3A1  111.59  3.000
 3TR  H3A2  N3A  C3    113.85  3.000
 3TR  H3A1  N3A  C3    114.50  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
 3TR  CONST_01  N4   C3  N2  N1    0.00  0.0  0
 3TR  CONST_02  C3   N4  C5  N1    0.00  0.0  0
 3TR  CONST_03  N4   C5  N1  N2    0.00  0.0  0
 3TR  CONST_04  C5   N4  C3  N2    0.00  0.0  0
 3TR  CONST_05  C5   N1  N2  C3    0.00  0.0  0
 3TR  CONST_06  N3A  C3  N2  N1  180.00  0.0  0
 3TR  CONST_07  N3A  C3  N4  C5  180.00  0.0  0
 3TR  CONST_08  H5   C5  N1  N2  180.00  0.0  0
 3TR  CONST_09  HN1  N1  N2  C3  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
 3TR  plan-1  N1    0.020
 3TR  plan-1  N2    0.020
 3TR  plan-1  C3    0.020
 3TR  plan-1  N4    0.020
 3TR  plan-1  C5    0.020
 3TR  plan-1  N3A   0.020
 3TR  plan-1  HN1   0.020
 3TR  plan-1  H5    0.020
 3TR  plan-2  C3    0.020
 3TR  plan-2  N3A   0.020
 3TR  plan-2  H3A1  0.020
 3TR  plan-2  H3A2  0.020

