# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:42:23 2020
#   Inital geometry file: a 33 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[Te](O)(O)(O)(O)O
#
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
 TE6  TE6  'None                     '  ligand  13  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_TE6
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
 TE6  TE1   TE  TE  0   1.830   0.0130   0.0287  -0.0850
 TE6  O1    O   O   0  -0.791   0.5818   1.7468  -0.7709
 TE6  O2    O   O   0  -0.770  -0.6693  -1.6609   0.5928
 TE6  O3    O   O   0  -0.757   1.5237   0.0501   1.1439
 TE6  HO1   H   H   0   0.467   1.3032   2.1257  -0.2489
 TE6  HO1A  H   H   0   0.502  -0.2742  -2.4069   0.1184
 TE6  HO2   H   H   0   0.457   1.6033  -0.7800   1.6350
 TE6  O4    O   O   0  -0.798  -1.0944   0.8287   1.2918
 TE6  O5    O   O   0  -0.756   1.0637  -0.9267  -1.4188
 TE6  O6    O   O   0  -0.792  -1.3841   0.1749  -1.4161
 TE6  HO3   H   H   0   0.450  -1.4857   1.6590   0.9861
 TE6  HO3A  H   H   0   0.493   2.0011  -0.9451  -1.1788
 TE6  HO4   H   H   0   0.466  -2.0737  -0.4864  -1.2635

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
 TE6  TE1  O2    single  1.944  0.020  1.944
 TE6  O1   HO1   single  0.850  0.020  0.980
 TE6  O2   HO1A  single  0.850  0.020  0.980
 TE6  O3   TE1   single  1.947  0.020  1.947
 TE6  O3   HO2   single  0.850  0.020  0.980
 TE6  TE1  O1    single  1.935  0.020  1.935
 TE6  TE1  O4    single  1.940  0.020  1.940
 TE6  TE1  O5    single  1.948  0.020  1.948
 TE6  TE1  O6    single  1.935  0.020  1.935
 TE6  O4   HO3   single  0.850  0.020  0.980
 TE6  O5   HO3A  single  0.850  0.020  0.980
 TE6  O6   HO4   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
 TE6  O6    TE1  O5    87.45  3.000
 TE6  O6    TE1  O4    92.57  3.000
 TE6  O5    TE1  O4   174.97  3.000
 TE6  O6    TE1  O3   173.31  3.000
 TE6  O5    TE1  O3    91.09  3.000
 TE6  O4    TE1  O3    89.45  3.000
 TE6  O6    TE1  O2    92.98  3.000
 TE6  O5    TE1  O2    90.10  3.000
 TE6  O4    TE1  O2    84.87  3.000
 TE6  O3    TE1  O2    93.54  3.000
 TE6  O6    TE1  O1    84.34  3.000
 TE6  O5    TE1  O1    91.96  3.000
 TE6  O4    TE1  O1    93.05  3.000
 TE6  O3    TE1  O1    89.19  3.000
 TE6  O2    TE1  O1   176.55  3.000
 TE6  HO1   O1   TE1  112.05  3.000
 TE6  HO1A  O2   TE1  110.83  3.000
 TE6  HO2   O3   TE1  112.00  3.000
 TE6  HO3   O4   TE1  111.14  3.000
 TE6  HO3A  O5   TE1  111.22  3.000
 TE6  HO4   O6   TE1  110.76  3.000

