# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:06:27 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-(1H-1,2,4-triazol-1-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)n2cncn2
#
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
 TZF  TZF  4-(1H-1,2,4-triazol-1-yl)phenol  ligand  19  12  .  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_TZF
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
 TZF  CAD  C  CR16  0  -0.287   0.6384  -1.2478  -0.2658
 TZF  CAB  C  CR16  0  -0.333   2.0215  -1.2678  -0.2828
 TZF  CAJ  C  CR6   0   0.361   2.7409  -0.0843  -0.1289
 TZF  OAA  O  OH1   0  -0.626   4.0831  -0.1569  -0.1624
 TZF  CAC  C  CR16  0  -0.377   2.0551   1.1158   0.0476
 TZF  CAE  C  CR16  0  -0.271   0.6713   1.1317   0.0818
 TZF  CAK  C  CR6   0   0.340  -0.0384  -0.0503  -0.0731
 TZF  NAL  N  NR5   0  -0.385  -1.4496  -0.0370  -0.0308
 TZF  CAG  C  CR15  0   0.098  -2.2815  -0.9611   0.4715
 TZF  NAH  N  N     0  -0.455  -3.5254  -0.5704   0.3277
 TZF  CAF  C  CR15  0   0.005  -3.3966   0.6303  -0.2761
 TZF  NAI  N  N     0  -0.258  -2.1592   0.9913  -0.5111
 TZF  H1   H  HCR6  0   0.284   0.0942  -2.1710  -0.4185
 TZF  H2   H  HCR6  0   0.276   2.5458  -2.2024  -0.4343
 TZF  H3   H  HOH1  0   0.478   4.4727   0.7148  -0.0310
 TZF  H4   H  HCR6  0   0.282   2.6002   2.0446   0.1696
 TZF  H5   H  HCR6  0   0.281   0.1497   2.0666   0.2349
 TZF  H6   H  HCR5  0   0.309  -1.9431  -1.8743   0.9361
 TZF  H7   H  HCR5  0   0.277  -4.2345   1.2524  -0.5509

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
 TZF  OAA  CAJ  single    1.345  0.020  1.345
 TZF  CAC  CAJ  aromatic  1.394  0.020  1.394
 TZF  CAC  CAE  aromatic  1.384  0.020  1.384
 TZF  CAJ  CAB  aromatic  1.393  0.020  1.393
 TZF  CAE  CAK  aromatic  1.387  0.020  1.387
 TZF  CAB  CAD  aromatic  1.383  0.020  1.383
 TZF  CAK  CAD  aromatic  1.389  0.020  1.389
 TZF  CAK  NAL  single    1.412  0.020  1.412
 TZF  NAL  CAG  aromatic  1.341  0.020  1.341
 TZF  NAL  NAI  aromatic  1.339  0.020  1.339
 TZF  CAG  NAH  aromatic  1.312  0.020  1.312
 TZF  NAI  CAF  aromatic  1.310  0.020  1.310
 TZF  NAH  CAF  aromatic  1.350  0.020  1.350
 TZF  CAD  H1   single    0.930  0.020  1.080
 TZF  CAB  H2   single    0.930  0.020  1.080
 TZF  OAA  H3   single    0.850  0.020  0.980
 TZF  CAC  H4   single    0.930  0.020  1.080
 TZF  CAE  H5   single    0.930  0.020  1.080
 TZF  CAG  H6   single    0.930  0.020  1.080
 TZF  CAF  H7   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
 TZF  H1   CAD  CAK  120.66  3.000
 TZF  H1   CAD  CAB  119.25  3.000
 TZF  CAK  CAD  CAB  120.09  3.000
 TZF  H2   CAB  CAJ  119.91  3.000
 TZF  H2   CAB  CAD  119.90  3.000
 TZF  CAJ  CAB  CAD  120.17  3.000
 TZF  CAC  CAJ  OAA  122.75  3.000
 TZF  CAC  CAJ  CAB  119.43  3.000
 TZF  OAA  CAJ  CAB  117.83  3.000
 TZF  H3   OAA  CAJ  110.56  3.000
 TZF  H4   CAC  CAE  119.35  3.000
 TZF  H4   CAC  CAJ  120.32  3.000
 TZF  CAE  CAC  CAJ  120.33  3.000
 TZF  H5   CAE  CAK  120.37  3.000
 TZF  H5   CAE  CAC  119.71  3.000
 TZF  CAK  CAE  CAC  119.92  3.000
 TZF  NAL  CAK  CAE  119.99  3.000
 TZF  NAL  CAK  CAD  119.96  3.000
 TZF  CAE  CAK  CAD  120.05  3.000
 TZF  NAI  NAL  CAG  109.57  3.000
 TZF  NAI  NAL  CAK  121.76  3.000
 TZF  CAG  NAL  CAK  128.66  3.000
 TZF  H6   CAG  NAH  126.63  3.000
 TZF  H6   CAG  NAL  123.36  3.000
 TZF  NAH  CAG  NAL  110.00  3.000
 TZF  CAF  NAH  CAG  102.91  3.000
 TZF  H7   CAF  NAI  121.92  3.000
 TZF  H7   CAF  NAH  123.54  3.000
 TZF  NAI  CAF  NAH  114.54  3.000
 TZF  CAF  NAI  NAL  102.98  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
 TZF  CONST_01  CAC  CAJ  CAB  CAD    0.00  0.0  0
 TZF  CONST_02  CAC  CAE  CAK  CAD    0.00  0.0  0
 TZF  CONST_05  CAE  CAC  CAJ  CAB    0.00  0.0  0
 TZF  CONST_06  CAE  CAK  CAD  CAB    0.00  0.0  0
 TZF  CONST_07  NAL  CAK  CAD  CAB  180.00  0.0  0
 TZF  CONST_08  CAK  CAE  CAC  CAJ    0.00  0.0  0
 TZF  CONST_09  CAK  CAD  CAB  CAJ    0.00  0.0  0
 TZF  CONST_10  NAL  CAK  CAE  CAC  180.00  0.0  0
 TZF  CONST_13  NAH  CAG  NAL  CAK  180.00  0.0  0
 TZF  CONST_14  CAF  NAI  NAL  CAK  180.00  0.0  0
 TZF  CONST_15  CAF  NAH  CAG  NAL    0.00  0.0  0
 TZF  CONST_16  NAH  CAF  NAI  NAL    0.00  0.0  0
 TZF  CONST_17  CAF  NAI  NAL  CAG    0.00  0.0  0
 TZF  CONST_18  NAI  CAF  NAH  CAG    0.00  0.0  0
 TZF  CONST_19  NAI  NAL  CAG  NAH    0.00  0.0  0
 TZF  CONST_20  OAA  CAJ  CAB  CAD  180.00  0.0  0
 TZF  CONST_21  CAE  CAC  CAJ  OAA  180.00  0.0  0
 TZF  CONST_22  H5   CAE  CAK  CAD  180.00  0.0  0
 TZF  CONST_23  H4   CAC  CAJ  CAB  180.00  0.0  0
 TZF  CONST_24  H1   CAD  CAB  CAJ  180.00  0.0  0
 TZF  CONST_25  H2   CAB  CAJ  CAC  180.00  0.0  0
 TZF  CONST_26  H6   CAG  NAL  CAK    0.00  0.0  0
 TZF  CONST_27  H7   CAF  NAI  NAL  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
 TZF  plan-1  CAK  0.020
 TZF  plan-1  NAL  0.020
 TZF  plan-1  CAG  0.020
 TZF  plan-1  NAH  0.020
 TZF  plan-1  CAF  0.020
 TZF  plan-1  NAI  0.020
 TZF  plan-1  H6   0.020
 TZF  plan-1  H7   0.020
 TZF  plan-2  CAD  0.020
 TZF  plan-2  CAB  0.020
 TZF  plan-2  CAJ  0.020
 TZF  plan-2  OAA  0.020
 TZF  plan-2  CAC  0.020
 TZF  plan-2  CAE  0.020
 TZF  plan-2  CAK  0.020
 TZF  plan-2  NAL  0.020
 TZF  plan-2  H1   0.020
 TZF  plan-2  H2   0.020
 TZF  plan-2  H4   0.020
 TZF  plan-2  H5   0.020

