# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:18:18 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-L-talopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
#
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
 ZEE  ZEE  'beta-L-talopyranose      '  L-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZEE
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
 ZEE  O6   O  OH1   0  -0.671  15.2292   -8.3102  -6.6323
 ZEE  C6   C  CH2   0  -0.156  15.2393   -9.4970  -7.3904
 ZEE  C5   C  CH1   0  -0.020  15.2960  -10.6749  -6.4414
 ZEE  O5   O  O2    0  -0.487  16.5453  -10.6578  -5.7834
 ZEE  C1   C  CH1   0   0.291  16.6383  -11.6187  -4.7783
 ZEE  O1   O  OH1   0  -0.658  17.8501  -11.3504  -4.1578
 ZEE  C2   C  CH1   0  -0.035  16.5548  -13.0305  -5.3578
 ZEE  O2   O  OH1   0  -0.664  17.6948  -13.2675  -6.1373
 ZEE  C3   C  CH1   0  -0.037  15.2461  -13.1442  -6.1390
 ZEE  O3   O  OH1   0  -0.671  15.2408  -14.4018  -6.7778
 ZEE  C4   C  CH1   0   0.011  15.0580  -12.0053  -7.1474
 ZEE  O4   O  OH1   0  -0.669  15.9164  -12.1142  -8.2519
 ZEE  HO1  H  HOH1  0   0.460  17.9875  -11.9874  -3.4490
 ZEE  HO6  H  HOH1  0   0.456  15.2267   -7.5673  -7.2421
 ZEE  H61  H  HCH2  0   0.203  14.3311   -9.5979  -7.9988
 ZEE  H62  H  HCH2  0   0.208  16.0938   -9.5340  -8.0751
 ZEE  H5   H  HCH1  0   0.223  14.4835  -10.5594  -5.7045
 ZEE  H1   H  HCH1  0   0.180  15.7937  -11.5045  -4.0713
 ZEE  H2   H  HCH1  0   0.225  16.4998  -13.7359  -4.5119
 ZEE  HO2  H  HOH1  0   0.450  17.5923  -14.1238  -6.5643
 ZEE  H3   H  HCH1  0   0.232  14.4278  -13.0674  -5.4103
 ZEE  HO3  H  HOH1  0   0.464  14.3426  -14.6133  -7.0527
 ZEE  H4   H  HCH1  0   0.220  14.0037  -12.0149  -7.4702
 ZEE  HO4  H  HOH1  0   0.444  15.9537  -13.0438  -8.5027

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
 ZEE  O6   C6   single  1.408  0.020  1.408
 ZEE  O6   HO6  single  0.850  0.020  0.980
 ZEE  C6   C5   single  1.514  0.020  1.514
 ZEE  C6   H61  single  0.970  0.020  1.090
 ZEE  C6   H62  single  0.970  0.020  1.090
 ZEE  C5   O5   single  1.412  0.020  1.412
 ZEE  C5   C4   single  1.525  0.020  1.525
 ZEE  C5   H5   single  0.970  0.020  1.090
 ZEE  O5   C1   single  1.394  0.020  1.394
 ZEE  C1   O1   single  1.388  0.020  1.388
 ZEE  C1   C2   single  1.528  0.020  1.528
 ZEE  C1   H1   single  0.970  0.020  1.090
 ZEE  C2   O2   single  1.401  0.020  1.401
 ZEE  C2   C3   single  1.528  0.020  1.528
 ZEE  C2   H2   single  0.970  0.020  1.090
 ZEE  O2   HO2  single  0.850  0.020  0.980
 ZEE  C3   O3   single  1.411  0.020  1.411
 ZEE  C3   C4   single  1.533  0.020  1.533
 ZEE  C3   H3   single  0.970  0.020  1.090
 ZEE  O3   HO3  single  0.850  0.020  0.980
 ZEE  C4   O4   single  1.403  0.020  1.403
 ZEE  C4   H4   single  0.970  0.020  1.090
 ZEE  O4   HO4  single  0.850  0.020  0.980
 ZEE  HO1  O1   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
 ZEE  HO6  O6  C6   108.05  3.000
 ZEE  H62  C6  H61  107.20  3.000
 ZEE  H62  C6  C5   109.66  3.000
 ZEE  H61  C6  C5   107.88  3.000
 ZEE  H62  C6  O6   111.74  3.000
 ZEE  H61  C6  O6   111.70  3.000
 ZEE  C5   C6  O6   108.58  3.000
 ZEE  H5   C5  C4   106.60  3.000
 ZEE  H5   C5  O5   109.82  3.000
 ZEE  C4   C5  O5   111.37  3.000
 ZEE  H5   C5  C6   108.05  3.000
 ZEE  C4   C5  C6   112.51  3.000
 ZEE  O5   C5  C6   108.41  3.000
 ZEE  C1   O5  C5   112.75  3.000
 ZEE  H1   C1  C2   107.20  3.000
 ZEE  H1   C1  O1   111.14  3.000
 ZEE  C2   C1  O1   113.32  3.000
 ZEE  H1   C1  O5   109.78  3.000
 ZEE  C2   C1  O5   111.09  3.000
 ZEE  O1   C1  O5   104.32  3.000
 ZEE  HO1  O1  C1   109.02  3.000
 ZEE  H2   C2  C3   107.57  3.000
 ZEE  H2   C2  O2   111.05  3.000
 ZEE  C3   C2  O2   113.56  3.000
 ZEE  H2   C2  C1   107.62  3.000
 ZEE  C3   C2  C1   108.01  3.000
 ZEE  O2   C2  C1   108.83  3.000
 ZEE  HO2  O2  C2   108.10  3.000
 ZEE  H3   C3  C4   107.04  3.000
 ZEE  H3   C3  O3   111.10  3.000
 ZEE  C4   C3  O3   111.35  3.000
 ZEE  H3   C3  C2   107.08  3.000
 ZEE  C4   C3  C2   112.72  3.000
 ZEE  O3   C3  C2   107.52  3.000
 ZEE  HO3  O3  C3   109.19  3.000
 ZEE  H4   C4  O4   110.73  3.000
 ZEE  H4   C4  C3   107.67  3.000
 ZEE  O4   C4  C3   112.65  3.000
 ZEE  H4   C4  C5   107.00  3.000
 ZEE  O4   C4  C5   109.67  3.000
 ZEE  C3   C4  C5   108.94  3.000
 ZEE  HO4  O4  C4   107.67  3.000

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ZEE  chir_01  C5  C6  O5  C4  positiv
 ZEE  chir_02  C1  O5  O1  C2  positiv
 ZEE  chir_03  C2  O2  C1  C3  negativ
 ZEE  chir_04  C3  O3  C2  C4  negativ
 ZEE  chir_05  C4  O4  C5  C3  positiv

