# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:41:39 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: 1H-1,2,3-triazole-5-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Sc1[nH]nnc1
#
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
 EBJ  EBJ  1H-1,2,3-triazole-5-thiol  ligand  9  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EBJ
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
 EBJ  S1  S  S2    0  -0.144  -2.0181   0.0151  -0.0517
 EBJ  C2  C  CR5   0   0.104  -0.2773   0.0726   0.0331
 EBJ  N3  N  NR15  0  -0.408   0.5244  -1.0091   0.0802
 EBJ  N4  N  N     0  -0.078   1.7932  -0.6734   0.0743
 EBJ  N5  N  N     0  -0.294   1.8588   0.6157   0.0127
 EBJ  C6  C  CR15  0  -0.168   0.6096   1.1185  -0.0162
 EBJ  H1  H  HCR5  0   0.290   0.4037   2.1748  -0.0685
 EBJ  H2  H  HSH1  0   0.258  -2.2571  -0.1378   1.2582
 EBJ  H3  H  HNR5  0   0.441   0.2546  -1.9824   0.1212

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
 EBJ  N5  C6  aromatic  1.347  0.020  1.347
 EBJ  N5  N4  aromatic  1.292  0.020  1.292
 EBJ  C6  C2  aromatic  1.372  0.020  1.372
 EBJ  N4  N3  aromatic  1.312  0.020  1.312
 EBJ  C2  N3  aromatic  1.347  0.020  1.347
 EBJ  C2  S1  single    1.744  0.020  1.744
 EBJ  C6  H1  single    0.930  0.020  1.080
 EBJ  S1  H2  single    1.200  0.020  1.300
 EBJ  N3  H3  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
 EBJ  H2  S1  C2   97.72  3.000
 EBJ  C6  C2  N3  103.21  3.000
 EBJ  N3  C2  S1  124.70  3.000
 EBJ  C6  C2  S1  131.96  3.000
 EBJ  H3  N3  N4  120.29  3.000
 EBJ  H3  N3  C2  128.00  3.000
 EBJ  N4  N3  C2  111.71  3.000
 EBJ  N5  N4  N3  107.72  3.000
 EBJ  C6  N5  N4  109.05  3.000
 EBJ  H1  C6  N5  122.97  3.000
 EBJ  H1  C6  C2  128.72  3.000
 EBJ  N5  C6  C2  108.31  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
 EBJ  CONST_01  N4  N5  C6  C2    0.00  0.0  0
 EBJ  CONST_02  N5  N4  N3  C2    0.00  0.0  0
 EBJ  CONST_03  C6  N5  N4  N3    0.00  0.0  0
 EBJ  CONST_04  N5  C6  C2  N3    0.00  0.0  0
 EBJ  CONST_05  C6  C2  N3  N4    0.00  0.0  0
 EBJ  CONST_06  N5  C6  C2  S1  180.00  0.0  0
 EBJ  CONST_07  N4  N3  C2  S1  180.00  0.0  0
 EBJ  CONST_08  H1  C6  C2  N3  180.00  0.0  0
 EBJ  CONST_09  H3  N3  N4  N5  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
 EBJ  plan-1  S1  0.020
 EBJ  plan-1  C2  0.020
 EBJ  plan-1  N3  0.020
 EBJ  plan-1  N4  0.020
 EBJ  plan-1  N5  0.020
 EBJ  plan-1  C6  0.020
 EBJ  plan-1  H1  0.020
 EBJ  plan-1  H3  0.020

