# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:32:27 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: N-ethyl-1H-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)c1c[nH]nn1
#
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
 K0J  K0J  N-ethyl-1H-1,2,3-triazole-4-carboxamide  ligand  18  10  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K0J
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
 K0J  N1  N  NR15  0  -0.404   2.9507  -0.0179   0.0076
 K0J  N3  N  N     0  -0.319   1.1560  -1.1007   0.1307
 K0J  C4  C  CR15  0  -0.028   2.0075   0.9254  -0.0506
 K0J  N   N  NH1   0  -0.641  -1.5026  -0.1844   0.0988
 K0J  C   C  CH3   0  -0.698  -3.7538  -1.0991  -0.0847
 K0J  O   O  O     0  -0.493  -0.7453   1.9421  -0.0742
 K0J  C1  C  CH2   0  -0.260  -2.9133   0.1477   0.1151
 K0J  C3  C  CR5   0   0.032   0.8392   0.2098   0.0302
 K0J  N2  N  N     0  -0.073   2.4326  -1.2299   0.1163
 K0J  H1  H  HNR5  0   0.445   3.9535   0.1008  -0.0231
 K0J  H2  H  HCR5  0   0.317   2.2232   1.9756  -0.1402
 K0J  H3  H  HNH1  0   0.406  -1.2345  -1.1508   0.2079
 K0J  H4  H  HCH3  0   0.235  -3.5312  -1.5786  -1.0381
 K0J  H5  H  HCH3  0   0.234  -3.5865  -1.8245   0.7125
 K0J  H6  H  HCH3  0   0.246  -4.8109  -0.8378  -0.0774
 K0J  H7  H  HCH2  0   0.236  -3.1776   0.6271   1.0618
 K0J  H8  H  HCH2  0   0.239  -3.1195   0.8711  -0.6751
 K0J  C2  C  C     0   0.525  -0.5387   0.7380   0.0147

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
 K0J  O   C2  double    1.225  0.020  1.225
 K0J  C4  C3  aromatic  1.372  0.020  1.372
 K0J  C4  N1  aromatic  1.335  0.020  1.335
 K0J  C2  C3  single    1.476  0.020  1.476
 K0J  C2  N   single    1.337  0.020  1.337
 K0J  C3  N3  aromatic  1.352  0.020  1.352
 K0J  N1  N2  aromatic  1.323  0.020  1.323
 K0J  C1  C   single    1.517  0.020  1.517
 K0J  C1  N   single    1.449  0.020  1.449
 K0J  N3  N2  aromatic  1.283  0.020  1.283
 K0J  N1  H1  single    0.860  0.020  1.020
 K0J  C4  H2  single    0.930  0.020  1.080
 K0J  N   H3  single    0.860  0.020  1.020
 K0J  C   H4  single    0.970  0.020  1.090
 K0J  C   H5  single    0.970  0.020  1.090
 K0J  C   H6  single    0.970  0.020  1.090
 K0J  C1  H7  single    0.970  0.020  1.090
 K0J  C1  H8  single    0.970  0.020  1.090

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
 K0J  H1  N1  N2  119.94  3.000
 K0J  H1  N1  C4  128.08  3.000
 K0J  N2  N1  C4  111.98  3.000
 K0J  N2  N3  C3  109.26  3.000
 K0J  H2  C4  C3  133.20  3.000
 K0J  H2  C4  N1  123.49  3.000
 K0J  C3  C4  N1  103.32  3.000
 K0J  H3  N   C2  118.44  3.000
 K0J  H3  N   C1  118.48  3.000
 K0J  C2  N   C1  122.99  3.000
 K0J  H6  C   H5  107.67  3.000
 K0J  H6  C   H4  108.03  3.000
 K0J  H5  C   H4  108.38  3.000
 K0J  H6  C   C1  109.87  3.000
 K0J  H5  C   C1  111.43  3.000
 K0J  H4  C   C1  111.32  3.000
 K0J  H8  C1  H7  106.89  3.000
 K0J  H8  C1  C   110.17  3.000
 K0J  H7  C1  C   109.90  3.000
 K0J  H8  C1  N   109.13  3.000
 K0J  H7  C1  N   110.21  3.000
 K0J  C   C1  N   110.46  3.000
 K0J  C2  C3  C4  127.41  3.000
 K0J  C2  C3  N3  124.51  3.000
 K0J  C4  C3  N3  108.08  3.000
 K0J  N3  N2  N1  107.36  3.000
 K0J  C3  C2  O   120.67  3.000
 K0J  C3  C2  N   115.19  3.000
 K0J  O   C2  N   124.14  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
 K0J  CONST_01  N3  C3  C4  N1    0.00   0.0  0
 K0J  CONST_02  C3  N3  N2  N1    0.00   0.0  0
 K0J  CONST_03  C4  N1  N2  N3    0.00   0.0  0
 K0J  CONST_04  N2  N3  C3  C4    0.00   0.0  0
 K0J  CONST_05  N2  N1  C4  C3    0.00   0.0  0
 K0J  CONST_06  C2  C3  C4  N1  180.00   0.0  0
 K0J  CONST_07  N2  N3  C3  C2  180.00   0.0  0
 K0J  CONST_08  H2  C4  C3  N3  180.00   0.0  0
 K0J  CONST_09  H1  N1  N2  N3  180.00   0.0  0
 K0J  CONST_10  C3  C2  N   C1  180.00   0.0  0
 K0J  CONST_11  H3  N   C2  C3    0.00   0.0  0
 K0J  CONST_12  C1  N   C2  O     0.00   0.0  0
 K0J  Var_01    O   C2  C3  N3  179.73  30.0  2
 K0J  Var_02    C2  N   C1  C   167.79  30.0  3
 K0J  Var_03    H4  C   C1  N   -59.99  30.0  3

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
 K0J  plan-1  N1  0.020
 K0J  plan-1  N3  0.020
 K0J  plan-1  C4  0.020
 K0J  plan-1  C3  0.020
 K0J  plan-1  N2  0.020
 K0J  plan-1  H1  0.020
 K0J  plan-1  H2  0.020
 K0J  plan-1  C2  0.020
 K0J  plan-2  N   0.020
 K0J  plan-2  O   0.020
 K0J  plan-2  C1  0.020
 K0J  plan-2  C3  0.020
 K0J  plan-2  H3  0.020
 K0J  plan-2  C2  0.020

