# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:48:07 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: 4H-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cnnc1
#
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
 TRI  TRI  '4H-1,2,4-triazole        '  ligand  8  5  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TRI
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
 TRI  N1   N  N     0  -0.326  -0.6667   0.0640   0.9740
 TRI  N2   N  N     0  -0.326   0.6915   0.0279   0.9886
 TRI  C3   C  CR15  0   0.084   1.0951  -0.0261  -0.2482
 TRI  N4   N  NR15  0  -0.557   0.0328  -0.0264  -1.0786
 TRI  C5   C  CR15  0   0.084  -1.0458   0.0309  -0.2713
 TRI  H3   H  HCR5  0   0.302   2.1180  -0.0651  -0.5855
 TRI  HN4  H  HNR5  0   0.438   0.0420  -0.0604  -2.0862
 TRI  H5   H  HCR5  0   0.301  -2.0616   0.0458  -0.6308

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
 TRI  N1  N2   aromatic  1.359  0.020  1.359
 TRI  N1  C5   aromatic  1.302  0.020  1.302
 TRI  N2  C3   aromatic  1.302  0.020  1.302
 TRI  C3  N4   aromatic  1.348  0.020  1.348
 TRI  C3  H3   single    0.930  0.020  1.080
 TRI  N4  C5   aromatic  1.348  0.020  1.348
 TRI  N4  HN4  single    0.860  0.020  1.020
 TRI  C5  H5   single    0.930  0.020  1.080

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
 TRI  C5   N1  N2  107.49  3.000
 TRI  C3   N2  N1  107.50  3.000
 TRI  H3   C3  N4  123.71  3.000
 TRI  H3   C3  N2  126.36  3.000
 TRI  N4   C3  N2  109.92  3.000
 TRI  HN4  N4  C5  127.38  3.000
 TRI  HN4  N4  C3  127.47  3.000
 TRI  C5   N4  C3  105.16  3.000
 TRI  H5   C5  N4  123.69  3.000
 TRI  H5   C5  N1  126.38  3.000
 TRI  N4   C5  N1  109.93  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
 TRI  CONST_01  N4   C3  N2  N1    0.00  0.0  0
 TRI  CONST_02  C3   N4  C5  N1    0.00  0.0  0
 TRI  CONST_03  N4   C5  N1  N2    0.00  0.0  0
 TRI  CONST_04  C5   N4  C3  N2    0.00  0.0  0
 TRI  CONST_05  C5   N1  N2  C3    0.00  0.0  0
 TRI  CONST_06  H3   C3  N2  N1  180.00  0.0  0
 TRI  CONST_07  HN4  N4  C5  N1  180.00  0.0  0
 TRI  CONST_08  H5   C5  N1  N2  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
 TRI  plan-1  N1   0.020
 TRI  plan-1  N2   0.020
 TRI  plan-1  C3   0.020
 TRI  plan-1  N4   0.020
 TRI  plan-1  C5   0.020
 TRI  plan-1  H3   0.020
 TRI  plan-1  HN4  0.020
 TRI  plan-1  H5   0.020

