# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:40:17 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: 2H-1,2,3-triazol-4-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cn[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
 TA5  TA5  2H-1,2,3-triazol-4-ylmethanol  ligand  12  7  .  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_TA5
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
 TA5  N     N  N     0  -0.272  -1.2185   1.5557   0.9542
 TA5  CA    C  CR5   0   0.171  -0.1257   0.8754   0.6457
 TA5  CB    C  CH2   0  -0.225  -0.1451  -0.3568  -0.1897
 TA5  OG    O  OH1   0  -0.667   0.7941  -1.2603   0.3434
 TA5  NT    N  N     0  -0.241   0.5130   2.6095   1.8535
 TA5  C     C  CR15  0  -0.170   0.9662   1.5417   1.2170
 TA5  N2    N  NR15  0  -0.219  -0.7772   2.5650   1.6586
 TA5  H2    H  HNR5  0   0.440  -1.3993   3.2644   2.0350
 TA5  HBC1  H  HCH2  0   0.221  -1.1621  -0.7664  -0.2038
 TA5  HBC2  H  HCH2  0   0.226   0.1005  -0.0917  -1.2254
 TA5  H     H  HCR5  0   0.274   2.0155   1.2985   1.1938
 TA5  HG    H  HOH1  0   0.461   0.9135  -1.9736  -0.2901

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
 TA5  N   CA    aromatic  1.324  0.020  1.324
 TA5  N   N2    aromatic  1.308  0.020  1.308
 TA5  CA  CB    single    1.489  0.020  1.489
 TA5  CA  C     aromatic  1.401  0.020  1.401
 TA5  CB  OG    single    1.408  0.020  1.408
 TA5  CB  HBC1  single    0.970  0.020  1.090
 TA5  CB  HBC2  single    0.970  0.020  1.090
 TA5  OG  HG    single    0.850  0.020  0.980
 TA5  NT  C     aromatic  1.323  0.020  1.323
 TA5  NT  N2    aromatic  1.306  0.020  1.306
 TA5  C   H     single    0.930  0.020  1.080
 TA5  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
 TA5  N2    N   CA    104.10  3.000
 TA5  C     CA  CB    129.24  3.000
 TA5  C     CA  N     107.70  3.000
 TA5  CB    CA  N     123.05  3.000
 TA5  HBC2  CB  HBC1  106.61  3.000
 TA5  HBC2  CB  OG    111.30  3.000
 TA5  HBC1  CB  OG    112.57  3.000
 TA5  HBC2  CB  CA    109.08  3.000
 TA5  HBC1  CB  CA    109.17  3.000
 TA5  OG    CB  CA    108.06  3.000
 TA5  HG    OG  CB    108.03  3.000
 TA5  N2    NT  C     103.84  3.000
 TA5  H     C   NT    121.74  3.000
 TA5  H     C   CA    130.02  3.000
 TA5  NT    C   CA    108.24  3.000
 TA5  H2    N2  NT    122.01  3.000
 TA5  H2    N2  N     121.87  3.000
 TA5  NT    N2  N     116.12  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
 TA5  CONST_01  NT  C   CA  N      0.00   0.0  0
 TA5  CONST_02  C   NT  N2  N      0.00   0.0  0
 TA5  CONST_03  NT  N2  N   CA     0.00   0.0  0
 TA5  CONST_04  N2  NT  C   CA     0.00   0.0  0
 TA5  CONST_05  N2  N   CA  C      0.00   0.0  0
 TA5  CONST_06  N2  N   CA  CB   180.00   0.0  0
 TA5  CONST_07  NT  C   CA  CB   180.00   0.0  0
 TA5  CONST_08  H   C   CA  N    180.00   0.0  0
 TA5  CONST_09  H2  N2  N   CA   180.00   0.0  0
 TA5  Var_01    OG  CB  CA  N   -141.44  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
 TA5  plan-1  N   0.020
 TA5  plan-1  CA  0.020
 TA5  plan-1  CB  0.020
 TA5  plan-1  NT  0.020
 TA5  plan-1  C   0.020
 TA5  plan-1  N2  0.020
 TA5  plan-1  H2  0.020
 TA5  plan-1  H   0.020

