# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 08:50:11 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccnc(c1)c2cn[nH]n2
#
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
 LEL  LEL  '2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid'  ligand  20  14  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LEL
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
 LEL  O1  O  O     0  -0.422   2.8387  -2.0725  -0.0057
 LEL  C5  C  C     0   0.542   2.9843  -0.8763  -0.0039
 LEL  O   O  OH1   0  -0.586   4.1588  -0.2725  -0.0090
 LEL  C4  C  CR6   0   0.025   1.8443   0.0864   0.0037
 LEL  C   C  CR16  0  -0.328   2.0260   1.4643   0.0128
 LEL  C3  C  CR16  0  -0.316   0.5534  -0.4188   0.0004
 LEL  C2  C  CR6   0   0.202  -0.5132   0.4752   0.0049
 LEL  N7  N  N     0  -0.421  -0.3397   1.7945   0.0139
 LEL  C1  C  CR16  0  -0.067   0.8960   2.2686   0.0182
 LEL  C6  C  CR5   0   0.186  -1.8978   0.0123  -0.0012
 LEL  N3  N  N     0  -0.273  -2.2350  -1.2709  -0.0161
 LEL  N2  N  NR15  0  -0.211  -3.5363  -1.2539  -0.0181
 LEL  N1  N  N     0  -0.234  -4.1005  -0.0743  -0.0058
 LEL  C7  C  CR15  0  -0.161  -3.0804   0.7653   0.0055
 LEL  H   H  HOH1  0   0.494   4.8740  -0.9265  -0.0181
 LEL  HA  H  HCR6  0   0.284   3.0058   1.9186   0.0161
 LEL  H3  H  HCR6  0   0.281   0.3757  -1.4852  -0.0064
 LEL  H1  H  HCR6  0   0.276   1.0005   3.3469   0.0259
 LEL  H7  H  HCR5  0   0.281  -3.2192   1.8331   0.0172
 LEL  H2  H  HNR5  0   0.445  -4.0789  -2.1056  -0.0276

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
 LEL  O1  C5  double    1.205  0.020  1.205
 LEL  C5  O   single    1.321  0.020  1.321
 LEL  C5  C4  single    1.492  0.020  1.492
 LEL  C4  C   aromatic  1.390  0.020  1.390
 LEL  C4  C3  aromatic  1.386  0.020  1.386
 LEL  C   C1  aromatic  1.387  0.020  1.387
 LEL  C3  C2  aromatic  1.392  0.020  1.392
 LEL  C2  N7  aromatic  1.331  0.020  1.331
 LEL  C2  C6  single    1.460  0.020  1.460
 LEL  N7  C1  aromatic  1.324  0.020  1.324
 LEL  C6  N3  aromatic  1.327  0.020  1.327
 LEL  C6  C7  aromatic  1.402  0.020  1.402
 LEL  N3  N2  aromatic  1.301  0.020  1.301
 LEL  N2  N1  aromatic  1.308  0.020  1.308
 LEL  N1  C7  aromatic  1.321  0.020  1.321
 LEL  O   H   single    0.850  0.020  0.980
 LEL  C   HA  single    0.930  0.020  1.080
 LEL  C3  H3  single    0.930  0.020  1.080
 LEL  C1  H1  single    0.930  0.020  1.080
 LEL  C7  H7  single    0.930  0.020  1.080
 LEL  N2  H2  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
 LEL  C4  C5  O   112.61  3.000
 LEL  C4  C5  O1  123.24  3.000
 LEL  O   C5  O1  124.15  3.000
 LEL  H   O   C5  110.35  3.000
 LEL  C3  C4  C   118.88  3.000
 LEL  C3  C4  C5  118.45  3.000
 LEL  C   C4  C5  122.67  3.000
 LEL  HA  C   C1  119.67  3.000
 LEL  HA  C   C4  122.39  3.000
 LEL  C1  C   C4  117.94  3.000
 LEL  H3  C3  C2  120.51  3.000
 LEL  H3  C3  C4  120.83  3.000
 LEL  C2  C3  C4  118.66  3.000
 LEL  C6  C2  N7  115.98  3.000
 LEL  C6  C2  C3  121.55  3.000
 LEL  N7  C2  C3  122.48  3.000
 LEL  C1  N7  C2  118.48  3.000
 LEL  H1  C1  N7  116.52  3.000
 LEL  H1  C1  C   119.91  3.000
 LEL  N7  C1  C   123.56  3.000
 LEL  C7  C6  N3  107.77  3.000
 LEL  C7  C6  C2  129.02  3.000
 LEL  N3  C6  C2  123.21  3.000
 LEL  N2  N3  C6  103.98  3.000
 LEL  H2  N2  N1  121.94  3.000
 LEL  H2  N2  N3  121.75  3.000
 LEL  N1  N2  N3  116.31  3.000
 LEL  C7  N1  N2  103.90  3.000
 LEL  H7  C7  N1  122.05  3.000
 LEL  H7  C7  C6  129.89  3.000
 LEL  N1  C7  C6  108.05  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
 LEL  CONST_01  N7  C1  C   C4    0.00   0.0  0
 LEL  CONST_02  N7  C2  C3  C4    0.00   0.0  0
 LEL  CONST_03  C6  C2  C3  C4  180.00   0.0  0
 LEL  CONST_04  C2  C3  C4  C     0.00   0.0  0
 LEL  CONST_05  C2  N7  C1  C     0.00   0.0  0
 LEL  CONST_06  C1  C   C4  C3    0.00   0.0  0
 LEL  CONST_07  C1  N7  C2  C3    0.00   0.0  0
 LEL  CONST_08  N3  C6  C2  C3    0.00   0.0  0
 LEL  CONST_09  C7  C6  C2  C3  180.00   0.0  0
 LEL  CONST_10  N2  N3  C6  C2  180.00   0.0  0
 LEL  CONST_11  N1  C7  C6  C2  180.00   0.0  0
 LEL  CONST_12  N3  C6  C2  N7  180.00   0.0  0
 LEL  CONST_13  C7  C6  C2  N7    0.00   0.0  0
 LEL  CONST_14  C6  C2  N7  C1  180.00   0.0  0
 LEL  CONST_15  N1  N2  N3  C6    0.00   0.0  0
 LEL  CONST_16  N2  N1  C7  C6    0.00   0.0  0
 LEL  CONST_17  N1  C7  C6  N3    0.00   0.0  0
 LEL  CONST_18  C7  N1  N2  N3    0.00   0.0  0
 LEL  CONST_19  C7  C6  N3  N2    0.00   0.0  0
 LEL  CONST_20  C1  C   C4  C5  180.00   0.0  0
 LEL  CONST_21  C2  C3  C4  C5  180.00   0.0  0
 LEL  CONST_22  H1  C1  C   C4  180.00   0.0  0
 LEL  CONST_23  H3  C3  C4  C   180.00   0.0  0
 LEL  CONST_24  HA  C   C4  C3  180.00   0.0  0
 LEL  CONST_25  H7  C7  C6  C2    0.00   0.0  0
 LEL  CONST_26  H2  N2  N3  C6  180.00   0.0  0
 LEL  CONST_27  H   O   C5  C4  180.00   0.0  0
 LEL  Var_01    C   C4  C5  O1  179.65  30.0  2

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
 LEL  plan-1  C2  0.020
 LEL  plan-1  C6  0.020
 LEL  plan-1  N3  0.020
 LEL  plan-1  N2  0.020
 LEL  plan-1  N1  0.020
 LEL  plan-1  C7  0.020
 LEL  plan-1  H7  0.020
 LEL  plan-1  H2  0.020
 LEL  plan-2  C5  0.020
 LEL  plan-2  C4  0.020
 LEL  plan-2  C   0.020
 LEL  plan-2  C3  0.020
 LEL  plan-2  C2  0.020
 LEL  plan-2  N7  0.020
 LEL  plan-2  C1  0.020
 LEL  plan-2  C6  0.020
 LEL  plan-2  HA  0.020
 LEL  plan-2  H3  0.020
 LEL  plan-2  H1  0.020
 LEL  plan-3  O1  0.020
 LEL  plan-3  C5  0.020
 LEL  plan-3  O   0.020
 LEL  plan-3  C4  0.020
 LEL  plan-3  H   0.020

