# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:13:07 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: amino(1H-1,2,4-triazol-1-yl)methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])n1cncn1
#
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
 TZC  TZC  amino(1H-1,2,4-triazol-1-yl)methaniminium  ligand  14  8  .  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_TZC
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
 TZC  N1    N  NR5   0  -0.376  -0.0638   0.0699  -0.0080
 TZC  N2    N  N     0  -0.240  -0.7889  -1.0660  -0.0393
 TZC  C3    C  CR15  0   0.059  -2.0115  -0.6276  -0.0319
 TZC  N4    N  N     0  -0.425  -2.1270   0.7290   0.0046
 TZC  C5    C  CR15  0   0.162  -0.8997   1.1420   0.0202
 TZC  C6    C  C     0   0.897   1.3166   0.0043  -0.0012
 TZC  N7    N  NH2   0  -0.788   2.0085   1.1123  -0.0271
 TZC  N8    N  NC2   1  -0.773   1.8577  -1.1810   0.0321
 TZC  H3    H  HCR5  0   0.308  -2.8591  -1.2940  -0.0549
 TZC  H5    H  HCR5  0   0.338  -0.5735   2.1694   0.0541
 TZC  HN71  H  HNH2  0   0.460   3.0169   1.0846  -0.0096
 TZC  HN72  H  HNH2  0   0.461   1.5902   2.0274  -0.0748
 TZC  HN81  H  HNC2  0   0.461   1.2812  -2.0096   0.0588
 TZC  HN82  H  HNC2  0   0.456   2.8598  -1.2969   0.0260

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
 TZC  N1  N2    aromatic  1.348  0.020  1.348
 TZC  N1  C5    aromatic  1.360  0.020  1.360
 TZC  N1  C6    single    1.382  0.020  1.382
 TZC  N2  C3    aromatic  1.299  0.020  1.299
 TZC  C3  N4    aromatic  1.362  0.020  1.362
 TZC  C3  H3    single    0.930  0.020  1.080
 TZC  N4  C5    aromatic  1.295  0.020  1.295
 TZC  C5  H5    single    0.930  0.020  1.080
 TZC  C6  N7    single    1.307  0.020  1.307
 TZC  C6  N8    double    1.303  0.020  1.303
 TZC  N7  HN71  single    0.860  0.020  1.020
 TZC  N7  HN72  single    0.860  0.020  1.020
 TZC  N8  HN81  single    0.860  0.020  1.020
 TZC  N8  HN82  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
 TZC  C6    N1  C5    130.65  3.000
 TZC  C6    N1  N2    119.83  3.000
 TZC  C5    N1  N2    109.52  3.000
 TZC  C3    N2  N1    102.81  3.000
 TZC  H3    C3  N4    123.32  3.000
 TZC  H3    C3  N2    122.08  3.000
 TZC  N4    C3  N2    114.59  3.000
 TZC  C5    N4  C3    103.75  3.000
 TZC  H5    C5  N4    126.22  3.000
 TZC  H5    C5  N1    124.46  3.000
 TZC  N4    C5  N1    109.32  3.000
 TZC  N8    C6  N7    123.49  3.000
 TZC  N8    C6  N1    117.26  3.000
 TZC  N7    C6  N1    119.25  3.000
 TZC  HN72  N7  HN71  116.16  3.000
 TZC  HN72  N7  C6    123.47  3.000
 TZC  HN71  N7  C6    120.37  3.000
 TZC  HN82  N8  HN81  118.23  3.000
 TZC  HN82  N8  C6    121.11  3.000
 TZC  HN81  N8  C6    120.66  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
 TZC  CONST_01  N4    C3  N2  N1    0.00  0.0  0
 TZC  CONST_02  C3    N4  C5  N1    0.00  0.0  0
 TZC  CONST_03  N4    C5  N1  N2    0.00  0.0  0
 TZC  CONST_04  C5    N4  C3  N2    0.00  0.0  0
 TZC  CONST_05  C5    N1  N2  C3    0.00  0.0  0
 TZC  CONST_06  C6    N1  N2  C3  180.00  0.0  0
 TZC  CONST_07  C6    N1  C5  N4  180.00  0.0  0
 TZC  CONST_08  H3    C3  N2  N1  180.00  0.0  0
 TZC  CONST_09  H5    C5  N1  N2  180.00  0.0  0
 TZC  CONST_10  N7    C6  N1  N2  180.00  0.0  0
 TZC  CONST_11  N8    C6  N1  N2    0.00  0.0  0
 TZC  CONST_12  N7    C6  N1  C5    0.00  0.0  0
 TZC  CONST_13  N8    C6  N1  C5  180.00  0.0  0
 TZC  CONST_14  HN71  N7  C6  N1  180.00  0.0  0
 TZC  CONST_15  HN72  N7  C6  N1    0.00  0.0  0
 TZC  CONST_16  HN81  N8  C6  N1    0.00  0.0  0
 TZC  CONST_17  HN82  N8  C6  N1  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
 TZC  plan-1  N1    0.020
 TZC  plan-1  N2    0.020
 TZC  plan-1  C3    0.020
 TZC  plan-1  N4    0.020
 TZC  plan-1  C5    0.020
 TZC  plan-1  C6    0.020
 TZC  plan-1  N7    0.020
 TZC  plan-1  N8    0.020
 TZC  plan-1  H3    0.020
 TZC  plan-1  H5    0.020
 TZC  plan-1  HN71  0.020
 TZC  plan-1  HN72  0.020
 TZC  plan-1  HN81  0.020
 TZC  plan-1  HN82  0.020

