# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:01:01 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: methyl 2H-1,2,3-triazole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cn[nH]n1
#
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
 T45  T45  'methyl 2H-1,2,3-triazole-4-carboxylate'  ligand  14  9  .  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_T45
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
 T45  O1    O  O     0  -0.442  -0.9196  -0.9874  -0.5057
 T45  C3    C  C     0   0.549   0.0405  -0.2961  -0.2807
 T45  O     O  O2    0  -0.453   1.2539  -0.5034  -0.7594
 T45  C4    C  CH3   0  -0.426   1.4436  -1.6394  -1.6057
 T45  C2    C  CR5   0   0.090   0.0151   0.9004   0.5718
 T45  N3    N  N     0  -0.235  -1.1045   1.3015   1.1620
 T45  N2    N  NR15  0  -0.199  -0.7432   2.3606   1.8142
 T45  N1    N  N     0  -0.232   0.5166   2.7087   1.7174
 T45  C1    C  CR15  0  -0.138   1.0365   1.7904   0.9240
 T45  H4C1  H  HCH3  0   0.244   1.2140  -2.5662  -1.0808
 T45  H4C2  H  HCH3  0   0.256   2.4929  -1.6309  -1.8835
 T45  H4C3  H  HCH3  0   0.244   0.8294  -1.5701  -2.5030
 T45  H1    H  HCR5  0   0.291   2.0776   1.8011   0.6481
 T45  H2    H  HNR5  0   0.451  -1.3985   2.8908   2.3714

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
 T45  O1  C3    double    1.204  0.020  1.204
 T45  C3  O     single    1.321  0.020  1.321
 T45  C3  C2    single    1.469  0.020  1.469
 T45  O   C4    single    1.429  0.020  1.429
 T45  C4  H4C1  single    0.970  0.020  1.090
 T45  C4  H4C2  single    0.970  0.020  1.090
 T45  C4  H4C3  single    0.970  0.020  1.090
 T45  C2  N3    aromatic  1.328  0.020  1.328
 T45  C2  C1    aromatic  1.400  0.020  1.400
 T45  N3  N2    aromatic  1.295  0.020  1.295
 T45  N2  N1    aromatic  1.311  0.020  1.311
 T45  N2  H2    single    0.860  0.020  1.020
 T45  N1  C1    aromatic  1.320  0.020  1.320
 T45  C1  H1    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
 T45  C2    C3  O     110.73  3.000
 T45  C2    C3  O1    124.20  3.000
 T45  O     C3  O1    125.07  3.000
 T45  C4    O   C3    117.47  3.000
 T45  H4C3  C4  H4C2  109.49  3.000
 T45  H4C3  C4  H4C1  109.40  3.000
 T45  H4C2  C4  H4C1  109.49  3.000
 T45  H4C3  C4  O     111.24  3.000
 T45  H4C2  C4  O     105.88  3.000
 T45  H4C1  C4  O     111.27  3.000
 T45  C1    C2  N3    108.14  3.000
 T45  C1    C2  C3    130.63  3.000
 T45  N3    C2  C3    121.23  3.000
 T45  N2    N3  C2    103.63  3.000
 T45  H2    N2  N1    121.65  3.000
 T45  H2    N2  N3    121.73  3.000
 T45  N1    N2  N3    116.62  3.000
 T45  C1    N1  N2    103.78  3.000
 T45  H1    C1  N1    121.85  3.000
 T45  H1    C1  C2    130.32  3.000
 T45  N1    C1  C2    107.82  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
 T45  CONST_01  N1    N2  N3  C2    0.00   0.0  0
 T45  CONST_02  N2    N1  C1  C2    0.00   0.0  0
 T45  CONST_03  N1    C1  C2  N3    0.00   0.0  0
 T45  CONST_04  C1    N1  N2  N3    0.00   0.0  0
 T45  CONST_05  C1    C2  N3  N2    0.00   0.0  0
 T45  CONST_06  N2    N3  C2  C3  180.00   0.0  0
 T45  CONST_07  N1    C1  C2  C3  180.00   0.0  0
 T45  CONST_08  H2    N2  N3  C2  180.00   0.0  0
 T45  CONST_09  H1    C1  C2  N3  180.00   0.0  0
 T45  Var_01    N3    C2  C3  O1   -0.02  30.0  2
 T45  Var_02    C2    C3  O   C4  179.70  30.0  1
 T45  Var_03    H4C1  C4  O   C3  -60.91  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
 T45  plan-1  C3  0.020
 T45  plan-1  C2  0.020
 T45  plan-1  N3  0.020
 T45  plan-1  N2  0.020
 T45  plan-1  N1  0.020
 T45  plan-1  C1  0.020
 T45  plan-1  H1  0.020
 T45  plan-1  H2  0.020
 T45  plan-2  O1  0.020
 T45  plan-2  C3  0.020
 T45  plan-2  O   0.020
 T45  plan-2  C2  0.020

