# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:08:52 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: beta-L-glucopyranose
#   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
 Z8T  Z8T  'beta-L-glucopyranose     '  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_Z8T
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
 Z8T  O1   O  OH1   0  -0.660  12.1334  16.5639  11.3112
 Z8T  C1   C  CH1   0   0.295  12.1516  17.0960  10.0290
 Z8T  O5   O  O2    0  -0.491  13.5043  17.2810   9.7454
 Z8T  C5   C  CH1   0  -0.017  13.7481  17.9175   8.5071
 Z8T  C4   C  CH1   0   0.032  13.2133  17.0474   7.3677
 Z8T  C3   C  CH1   0  -0.028  11.7370  16.7509   7.6044
 Z8T  C2   C  CH1   0  -0.040  11.5313  16.1599   8.9943
 Z8T  O2   O  OH1   0  -0.678  10.1651  16.0263   9.3161
 Z8T  O3   O  OH1   0  -0.675  11.3025  15.8701   6.5900
 Z8T  O4   O  OH1   0  -0.672  13.4104  17.7346   6.1577
 Z8T  C6   C  CH2   0  -0.155  15.2400  18.1462   8.3946
 Z8T  O6   O  OH1   0  -0.671  15.6403  19.0383   9.4072
 Z8T  HO1  H  HOH1  0   0.458  11.2236  16.3344  11.5319
 Z8T  H1   H  HCH1  0   0.179  11.6201  18.0672   9.9949
 Z8T  H5   H  HCH1  0   0.224  13.2339  18.8919   8.4738
 Z8T  H4   H  HCH1  0   0.211  13.7678  16.0948   7.3750
 Z8T  H3   H  HCH1  0   0.222  11.1865  17.7018   7.5501
 Z8T  H2   H  HCH1  0   0.224  12.0501  15.1924   9.0577
 Z8T  HO2  H  HOH1  0   0.461   9.8262  15.2230   8.9105
 Z8T  HO3  H  HOH1  0   0.461  10.3730  16.0349   6.4096
 Z8T  HO4  H  HOH1  0   0.453  13.0495  17.1918   5.4488
 Z8T  H61  H  HCH2  0   0.196  15.7565  17.1793   8.4749
 Z8T  H62  H  HCH2  0   0.215  15.4541  18.5423   7.3970
 Z8T  HO6  H  HOH1  0   0.457  16.5624  19.2639   9.2572

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
 Z8T  O1   C1   single  1.388  0.020  1.388
 Z8T  C1   O5   single  1.394  0.020  1.394
 Z8T  C1   C2   single  1.527  0.020  1.527
 Z8T  O5   C5   single  1.414  0.020  1.414
 Z8T  C5   C4   single  1.530  0.020  1.530
 Z8T  C5   C6   single  1.514  0.020  1.514
 Z8T  C4   C3   single  1.524  0.020  1.524
 Z8T  C4   O4   single  1.405  0.020  1.405
 Z8T  C3   C2   single  1.524  0.020  1.524
 Z8T  C3   O3   single  1.412  0.020  1.412
 Z8T  C2   O2   single  1.410  0.020  1.410
 Z8T  C6   O6   single  1.408  0.020  1.408
 Z8T  C1   H1   single  0.970  0.020  1.090
 Z8T  C5   H5   single  0.970  0.020  1.090
 Z8T  C4   H4   single  0.970  0.020  1.090
 Z8T  C3   H3   single  0.970  0.020  1.090
 Z8T  C2   H2   single  0.970  0.020  1.090
 Z8T  O2   HO2  single  0.850  0.020  0.980
 Z8T  O3   HO3  single  0.850  0.020  0.980
 Z8T  O4   HO4  single  0.850  0.020  0.980
 Z8T  C6   H61  single  0.970  0.020  1.090
 Z8T  C6   H62  single  0.970  0.020  1.090
 Z8T  O6   HO6  single  0.850  0.020  0.980
 Z8T  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
 Z8T  HO1  O1  C1   108.36  3.000
 Z8T  H1   C1  C2   108.77  3.000
 Z8T  H1   C1  O5   110.05  3.000
 Z8T  C2   C1  O5   109.73  3.000
 Z8T  H1   C1  O1   110.99  3.000
 Z8T  C2   C1  O1   112.68  3.000
 Z8T  O5   C1  O1   104.56  3.000
 Z8T  C5   O5  C1   113.90  3.000
 Z8T  H5   C5  C6   108.90  3.000
 Z8T  H5   C5  C4   108.50  3.000
 Z8T  C6   C5  C4   112.03  3.000
 Z8T  H5   C5  O5   110.12  3.000
 Z8T  C6   C5  O5   107.65  3.000
 Z8T  C4   C5  O5   109.64  3.000
 Z8T  H4   C4  O4   110.96  3.000
 Z8T  H4   C4  C3   108.55  3.000
 Z8T  O4   C4  C3   111.38  3.000
 Z8T  H4   C4  C5   108.10  3.000
 Z8T  O4   C4  C5   108.30  3.000
 Z8T  C3   C4  C5   109.48  3.000
 Z8T  H3   C3  O3   110.47  3.000
 Z8T  H3   C3  C2   108.21  3.000
 Z8T  O3   C3  C2   111.82  3.000
 Z8T  H3   C3  C4   107.99  3.000
 Z8T  O3   C3  C4   107.93  3.000
 Z8T  C2   C3  C4   110.35  3.000
 Z8T  H2   C2  O2   111.13  3.000
 Z8T  H2   C2  C3   109.27  3.000
 Z8T  O2   C2  C3   112.06  3.000
 Z8T  H2   C2  C1   107.98  3.000
 Z8T  O2   C2  C1   107.28  3.000
 Z8T  C3   C2  C1   108.99  3.000
 Z8T  HO2  O2  C2   108.93  3.000
 Z8T  HO3  O3  C3   109.00  3.000
 Z8T  HO4  O4  C4   107.79  3.000
 Z8T  H62  C6  H61  107.04  3.000
 Z8T  H62  C6  O6   111.76  3.000
 Z8T  H61  C6  O6   111.79  3.000
 Z8T  H62  C6  C5   108.38  3.000
 Z8T  H61  C6  C5   108.96  3.000
 Z8T  O6   C6  C5   108.82  3.000
 Z8T  HO6  O6  C6   108.02  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
 Z8T  chir_01  C1  O1  O5  C2  negativ
 Z8T  chir_02  C5  O5  C6  C4  negativ
 Z8T  chir_03  C4  O4  C5  C3  negativ
 Z8T  chir_04  C3  O3  C4  C2  positiv
 Z8T  chir_05  C2  O2  C3  C1  negativ

