# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:30:53 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: 1~{H}-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ccnn1
#
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
 HUH  HUH  '1~{H}-1,2,3-triazole     '  ligand  8  5  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HUH
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
 HUH  C1  C  CR15  0  -0.059   0.0359   1.1806   0.0561
 HUH  C2  C  CR15  0  -0.174  -1.0785   0.3842   0.0292
 HUH  N4  N  N     0  -0.097   0.6135  -0.9423  -0.0327
 HUH  N3  N  N     0  -0.300  -0.6749  -0.9039  -0.0251
 HUH  N5  N  NR15  0  -0.393   1.0476   0.3018   0.0159
 HUH  H6  H  HCR5  0   0.308   0.1798   2.2457   0.0984
 HUH  H7  H  HCR5  0   0.277  -2.1182   0.6648   0.0452
 HUH  H1  H  HNR5  0   0.438   2.0391   0.4916   0.0178

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
 HUH  N4  N5  aromatic  1.319  0.020  1.319
 HUH  N4  N3  aromatic  1.289  0.020  1.289
 HUH  N5  C1  aromatic  1.341  0.020  1.341
 HUH  N3  C2  aromatic  1.351  0.020  1.351
 HUH  C1  C2  aromatic  1.370  0.020  1.370
 HUH  C1  H6  single    0.930  0.020  1.080
 HUH  C2  H7  single    0.930  0.020  1.080
 HUH  N5  H1  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
 HUH  H6  C1  N5  123.32  3.000
 HUH  H6  C1  C2  133.26  3.000
 HUH  N5  C1  C2  103.43  3.000
 HUH  H7  C2  N3  122.51  3.000
 HUH  H7  C2  C1  129.31  3.000
 HUH  N3  C2  C1  108.18  3.000
 HUH  N5  N4  N3  107.50  3.000
 HUH  N4  N3  C2  109.11  3.000
 HUH  H1  N5  N4  120.05  3.000
 HUH  H1  N5  C1  128.16  3.000
 HUH  N4  N5  C1  111.79  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
 HUH  CONST_01  N3  N4  N5  C1    0.00  0.0  0
 HUH  CONST_02  N4  N3  C2  C1    0.00  0.0  0
 HUH  CONST_03  N5  N4  N3  C2    0.00  0.0  0
 HUH  CONST_04  N4  N5  C1  C2    0.00  0.0  0
 HUH  CONST_05  N5  C1  C2  N3    0.00  0.0  0
 HUH  CONST_06  H1  N5  C1  C2  180.00  0.0  0
 HUH  CONST_07  H6  C1  N5  N4  180.00  0.0  0
 HUH  CONST_08  H7  C2  N3  N4  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
 HUH  plan-1  C1  0.020
 HUH  plan-1  C2  0.020
 HUH  plan-1  N4  0.020
 HUH  plan-1  N3  0.020
 HUH  plan-1  N5  0.020
 HUH  plan-1  H6  0.020
 HUH  plan-1  H7  0.020
 HUH  plan-1  H1  0.020

