# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:22:38 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)n2nncc2c3ccc(O)cc3
#
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
 TDH  TDH  4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol  ligand  30  19  .  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_TDH
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
 TDH  CAC  C  CR16  0  -0.372  -2.2484   1.5652  -1.0510
 TDH  CAD  C  CR16  0  -0.325  -3.6861   0.4615   0.5336
 TDH  CAE  C  CR16  0  -0.382   2.1621   1.5829   1.0454
 TDH  CAF  C  CR16  0  -0.340   3.3799   0.7059  -0.8404
 TDH  CAG  C  CR16  0  -0.258  -1.3494   0.5171  -0.9601
 TDH  CAH  C  CR16  0  -0.282  -2.7794  -0.5785   0.6191
 TDH  CAI  C  CR16  0  -0.241   1.3315   0.4757   1.0220
 TDH  CAJ  C  CR16  0  -0.249   2.5393  -0.3913  -0.8699
 TDH  CAK  C  CR15  0  -0.257  -0.9357  -3.0542   0.0157
 TDH  CAN  C  CR6   0   0.357  -3.4234   1.5464  -0.3014
 TDH  CAO  C  CR6   0   0.368   3.1941   1.7035   0.1161
 TDH  CAP  C  CR6   0   0.034  -1.5966  -0.5691  -0.1212
 TDH  CAQ  C  CR6   0   0.265   1.5172  -0.5073   0.0621
 TDH  CAR  C  CR5   0   0.326  -0.6834  -1.7032  -0.0228
 TDH  NAL  N  N     0  -0.288   0.2375  -3.7119   0.0783
 TDH  NAM  N  N     0  -0.102   1.1997  -2.8608   0.0886
 TDH  NAS  N  NR5   0  -0.436   0.6695  -1.6418   0.0287
 TDH  OAA  O  OH1   0  -0.625  -4.3309   2.5363  -0.3454
 TDH  H1   H  HCR6  0   0.278  -2.0357   2.3950  -1.7152
 TDH  H2   H  HCR6  0   0.270  -4.5959   0.4415   1.1199
 TDH  H3   H  HCR6  0   0.283   2.0100   2.3467   1.7987
 TDH  H4   H  HCR6  0   0.275   4.1786   0.7973  -1.5649
 TDH  H5   H  HCR6  0   0.267  -0.4540   0.5470  -1.5673
 TDH  H6   H  HCR6  0   0.261  -2.9910  -1.4064   1.2842
 TDH  H7   H  HCR6  0   0.283   0.5423   0.3839   1.7561
 TDH  H8   H  HCR6  0   0.277   2.6780  -1.1555  -1.6231
 TDH  H9   H  HCR5  0   0.281  -1.8854  -3.5628  -0.0239
 TDH  H10  H  HOH1  0   0.478  -4.0410   3.2388  -0.9384
 TDH  H11  H  HOH1  0   0.478   3.8086   3.3847   0.7860
 TDH  OAB  O  OH1   0  -0.624   4.0358   2.7499   0.0969

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
 TDH  CAC  CAG  aromatic  1.384  0.020  1.384
 TDH  CAC  CAN  aromatic  1.394  0.020  1.394
 TDH  OAA  CAN  single    1.344  0.020  1.344
 TDH  CAG  CAP  aromatic  1.395  0.020  1.395
 TDH  CAN  CAD  aromatic  1.394  0.020  1.394
 TDH  CAP  CAR  single    1.459  0.020  1.459
 TDH  CAP  CAH  aromatic  1.395  0.020  1.395
 TDH  CAD  CAH  aromatic  1.382  0.020  1.382
 TDH  CAR  CAK  aromatic  1.375  0.020  1.375
 TDH  CAR  NAS  aromatic  1.355  0.020  1.355
 TDH  CAK  NAL  aromatic  1.346  0.020  1.346
 TDH  NAS  CAQ  single    1.417  0.020  1.417
 TDH  NAS  NAM  aromatic  1.331  0.020  1.331
 TDH  NAL  NAM  aromatic  1.285  0.020  1.285
 TDH  CAJ  CAQ  aromatic  1.388  0.020  1.388
 TDH  CAJ  CAF  aromatic  1.383  0.020  1.383
 TDH  CAQ  CAI  aromatic  1.386  0.020  1.386
 TDH  CAF  CAO  aromatic  1.395  0.020  1.395
 TDH  CAI  CAE  aromatic  1.384  0.020  1.384
 TDH  CAO  CAE  aromatic  1.394  0.020  1.394
 TDH  CAO  OAB  single    1.343  0.020  1.343
 TDH  CAC  H1   single    0.930  0.020  1.080
 TDH  CAD  H2   single    0.930  0.020  1.080
 TDH  CAE  H3   single    0.930  0.020  1.080
 TDH  CAF  H4   single    0.930  0.020  1.080
 TDH  CAG  H5   single    0.930  0.020  1.080
 TDH  CAH  H6   single    0.930  0.020  1.080
 TDH  CAI  H7   single    0.930  0.020  1.080
 TDH  CAJ  H8   single    0.930  0.020  1.080
 TDH  CAK  H9   single    0.930  0.020  1.080
 TDH  OAA  H10  single    0.850  0.020  0.980
 TDH  OAB  H11  single    0.850  0.020  0.980

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
 TDH  H1   CAC  CAN  120.35  3.000
 TDH  H1   CAC  CAG  119.51  3.000
 TDH  CAN  CAC  CAG  120.14  3.000
 TDH  H2   CAD  CAN  119.81  3.000
 TDH  H2   CAD  CAH  120.25  3.000
 TDH  CAN  CAD  CAH  119.94  3.000
 TDH  H3   CAE  CAO  120.43  3.000
 TDH  H3   CAE  CAI  119.42  3.000
 TDH  CAO  CAE  CAI  120.14  3.000
 TDH  H4   CAF  CAO  119.82  3.000
 TDH  H4   CAF  CAJ  120.10  3.000
 TDH  CAO  CAF  CAJ  120.08  3.000
 TDH  H5   CAG  CAP  120.37  3.000
 TDH  H5   CAG  CAC  118.67  3.000
 TDH  CAP  CAG  CAC  120.95  3.000
 TDH  H6   CAH  CAP  119.78  3.000
 TDH  H6   CAH  CAD  119.02  3.000
 TDH  CAP  CAH  CAD  121.20  3.000
 TDH  H7   CAI  CAQ  120.49  3.000
 TDH  H7   CAI  CAE  119.62  3.000
 TDH  CAQ  CAI  CAE  119.90  3.000
 TDH  H8   CAJ  CAQ  120.18  3.000
 TDH  H8   CAJ  CAF  119.83  3.000
 TDH  CAQ  CAJ  CAF  119.98  3.000
 TDH  H9   CAK  NAL  122.61  3.000
 TDH  H9   CAK  CAR  128.63  3.000
 TDH  NAL  CAK  CAR  108.74  3.000
 TDH  OAA  CAN  CAD  117.76  3.000
 TDH  CAD  CAN  CAC  119.44  3.000
 TDH  OAA  CAN  CAC  122.80  3.000
 TDH  OAB  CAO  CAF  117.65  3.000
 TDH  OAB  CAO  CAE  122.75  3.000
 TDH  CAF  CAO  CAE  119.61  3.000
 TDH  CAR  CAP  CAH  119.30  3.000
 TDH  CAH  CAP  CAG  118.34  3.000
 TDH  CAR  CAP  CAG  122.34  3.000
 TDH  NAS  CAQ  CAJ  119.46  3.000
 TDH  CAJ  CAQ  CAI  120.28  3.000
 TDH  NAS  CAQ  CAI  120.26  3.000
 TDH  NAS  CAR  CAP  126.30  3.000
 TDH  NAS  CAR  CAK  103.10  3.000
 TDH  CAP  CAR  CAK  130.59  3.000
 TDH  NAM  NAL  CAK  109.23  3.000
 TDH  NAS  NAM  NAL  107.95  3.000
 TDH  NAM  NAS  CAR  110.97  3.000
 TDH  NAM  NAS  CAQ  119.61  3.000
 TDH  CAR  NAS  CAQ  129.39  3.000
 TDH  H10  OAA  CAN  110.73  3.000
 TDH  H11  OAB  CAO  110.80  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
 TDH  CONST_01  CAR  CAP  CAG  CAC  180.00  0.0  0
 TDH  CONST_02  CAH  CAP  CAG  CAC    0.00  0.0  0
 TDH  CONST_03  CAH  CAD  CAN  CAC    0.00  0.0  0
 TDH  CONST_04  CAG  CAC  CAN  CAD    0.00  0.0  0
 TDH  CONST_05  CAG  CAP  CAH  CAD    0.00  0.0  0
 TDH  CONST_06  CAR  CAP  CAH  CAD  180.00  0.0  0
 TDH  CONST_07  NAS  CAQ  CAI  CAE  180.00  0.0  0
 TDH  CONST_08  CAJ  CAQ  CAI  CAE    0.00  0.0  0
 TDH  CONST_09  CAJ  CAF  CAO  CAE    0.00  0.0  0
 TDH  CONST_10  NAS  CAQ  CAJ  CAF  180.00  0.0  0
 TDH  CONST_11  CAI  CAQ  CAJ  CAF    0.00  0.0  0
 TDH  CONST_12  CAI  CAE  CAO  CAF    0.00  0.0  0
 TDH  CONST_21  CAQ  NAS  CAR  CAK  180.00  0.0  0
 TDH  CONST_22  NAM  NAS  CAR  CAK    0.00  0.0  0
 TDH  CONST_23  NAS  NAM  NAL  CAK    0.00  0.0  0
 TDH  CONST_24  CAP  CAG  CAC  CAN    0.00  0.0  0
 TDH  CONST_25  CAP  CAH  CAD  CAN    0.00  0.0  0
 TDH  CONST_26  CAQ  CAJ  CAF  CAO    0.00  0.0  0
 TDH  CONST_27  CAQ  CAI  CAE  CAO    0.00  0.0  0
 TDH  CONST_28  NAL  CAK  CAR  CAP  180.00  0.0  0
 TDH  CONST_29  CAQ  NAS  CAR  CAP    0.00  0.0  0
 TDH  CONST_30  NAM  NAS  CAR  CAP  180.00  0.0  0
 TDH  CONST_31  NAL  NAM  NAS  CAQ  180.00  0.0  0
 TDH  CONST_32  NAM  NAL  CAK  CAR    0.00  0.0  0
 TDH  CONST_33  NAL  NAM  NAS  CAR    0.00  0.0  0
 TDH  CONST_34  NAS  CAR  CAK  NAL    0.00  0.0  0
 TDH  CONST_35  OAA  CAN  CAC  CAG  180.00  0.0  0
 TDH  CONST_36  OAA  CAN  CAD  CAH  180.00  0.0  0
 TDH  CONST_37  OAB  CAO  CAE  CAI  180.00  0.0  0
 TDH  CONST_38  OAB  CAO  CAF  CAJ  180.00  0.0  0
 TDH  CONST_39  H2   CAD  CAN  CAC  180.00  0.0  0
 TDH  CONST_40  H1   CAC  CAN  CAD  180.00  0.0  0
 TDH  CONST_41  H4   CAF  CAO  CAE  180.00  0.0  0
 TDH  CONST_42  H3   CAE  CAO  CAF  180.00  0.0  0
 TDH  CONST_43  H6   CAH  CAP  CAG  180.00  0.0  0
 TDH  CONST_44  H5   CAG  CAP  CAH  180.00  0.0  0
 TDH  CONST_45  H8   CAJ  CAQ  CAI  180.00  0.0  0
 TDH  CONST_46  H7   CAI  CAQ  CAJ  180.00  0.0  0
 TDH  CONST_47  H9   CAK  CAR  CAP    0.00  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
 TDH  plan-1  CAK  0.020
 TDH  plan-1  CAP  0.020
 TDH  plan-1  CAQ  0.020
 TDH  plan-1  CAR  0.020
 TDH  plan-1  NAL  0.020
 TDH  plan-1  NAM  0.020
 TDH  plan-1  NAS  0.020
 TDH  plan-1  H9   0.020
 TDH  plan-2  CAC  0.020
 TDH  plan-2  CAD  0.020
 TDH  plan-2  CAG  0.020
 TDH  plan-2  CAH  0.020
 TDH  plan-2  CAN  0.020
 TDH  plan-2  CAP  0.020
 TDH  plan-2  CAR  0.020
 TDH  plan-2  OAA  0.020
 TDH  plan-2  H1   0.020
 TDH  plan-2  H2   0.020
 TDH  plan-2  H5   0.020
 TDH  plan-2  H6   0.020
 TDH  plan-3  CAE  0.020
 TDH  plan-3  CAF  0.020
 TDH  plan-3  CAI  0.020
 TDH  plan-3  CAJ  0.020
 TDH  plan-3  CAO  0.020
 TDH  plan-3  CAQ  0.020
 TDH  plan-3  NAS  0.020
 TDH  plan-3  H3   0.020
 TDH  plan-3  H4   0.020
 TDH  plan-3  H7   0.020
 TDH  plan-3  H8   0.020
 TDH  plan-3  OAB  0.020

