# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 00:29:13 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: D-glucose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=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
 GLO  GLO  'D-glucose                '  D-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_GLO
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
 GLO  C1   C  C1    0   0.146  -0.6593   0.0029  -3.1625
 GLO  C2   C  CH1   0  -0.098   0.2077   0.3985  -1.9776
 GLO  C3   C  CH1   0   0.004  -0.2657  -0.2805  -0.6888
 GLO  C4   C  CH1   0  -0.029   0.4526   0.2531   0.5588
 GLO  C5   C  CH1   0  -0.042  -0.3207  -0.0598   1.8533
 GLO  C6   C  CH2   0  -0.158   0.3599   0.5703   3.0607
 GLO  O1   O  O     0  -0.371  -1.8508  -0.1574  -3.1109
 GLO  O2   O  OH1   0  -0.654   1.5633   0.2259  -2.2917
 GLO  O3   O  OH1   0  -0.668  -0.1801  -1.6840  -0.7846
 GLO  O4   O  OH1   0  -0.663   1.7790  -0.2296   0.6281
 GLO  O5   O  OH1   0  -0.654  -1.6680   0.3339   1.7596
 GLO  O6   O  OH1   0  -0.669  -0.3290   0.1741   4.2221
 GLO  H1   H  H     0   0.207  -0.1041  -0.1028  -4.1139
 GLO  H2   H  HCH1  0   0.287   0.0585   1.4794  -1.8541
 GLO  H3   H  HCH1  0   0.254  -1.3259  -0.0381  -0.5924
 GLO  H4   H  HCH1  0   0.235   0.5191   1.3445   0.4626
 GLO  H5   H  HCH1  0   0.233  -0.3410  -1.1486   1.9892
 GLO  H61  H  HCH2  0   0.194   0.3539   1.6645   2.9377
 GLO  H62  H  HCH2  0   0.205   1.4118   0.2659   3.0950
 GLO  HO2  H  HOH1  0   0.445   1.7591  -0.7133  -2.3720
 GLO  HO3  H  HOH1  0   0.439   0.7331  -1.9528  -0.6347
 GLO  HO4  H  HOH1  0   0.453   1.8044  -1.0389   1.1503
 GLO  HO5  H  HOH1  0   0.447  -1.7092   1.2962   1.7168
 GLO  HO6  H  HOH1  0   0.456   0.1270   0.5502   4.9800

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
 GLO  C1  C2   single  1.521  0.020  1.521
 GLO  C1  O1   double  1.203  0.020  1.203
 GLO  C1  H1   single  0.930  0.020  1.080
 GLO  C2  C3   single  1.532  0.020  1.532
 GLO  C2  O2   single  1.402  0.020  1.402
 GLO  C2  H2   single  0.970  0.020  1.090
 GLO  C3  C4   single  1.535  0.020  1.535
 GLO  C3  O3   single  1.409  0.020  1.409
 GLO  C3  H3   single  0.970  0.020  1.090
 GLO  C4  C5   single  1.540  0.020  1.540
 GLO  C4  O4   single  1.413  0.020  1.413
 GLO  C4  H4   single  0.970  0.020  1.090
 GLO  C5  C6   single  1.522  0.020  1.522
 GLO  C5  O5   single  1.407  0.020  1.407
 GLO  C5  H5   single  0.970  0.020  1.090
 GLO  C6  O6   single  1.407  0.020  1.407
 GLO  C6  H61  single  0.970  0.020  1.090
 GLO  C6  H62  single  0.970  0.020  1.090
 GLO  O2  HO2  single  0.850  0.020  0.980
 GLO  O3  HO3  single  0.850  0.020  0.980
 GLO  O4  HO4  single  0.850  0.020  0.980
 GLO  O5  HO5  single  0.850  0.020  0.980
 GLO  O6  HO6  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
 GLO  H1   C1  O1   121.40  3.000
 GLO  H1   C1  C2   114.12  3.000
 GLO  O1   C1  C2   124.46  3.000
 GLO  H2   C2  O2   106.12  3.000
 GLO  H2   C2  C3   107.44  3.000
 GLO  O2   C2  C3   115.64  3.000
 GLO  H2   C2  C1   105.44  3.000
 GLO  O2   C2  C1   110.16  3.000
 GLO  C3   C2  C1   111.36  3.000
 GLO  H3   C3  O3   106.62  3.000
 GLO  H3   C3  C4   107.78  3.000
 GLO  O3   C3  C4   111.89  3.000
 GLO  H3   C3  C2   106.03  3.000
 GLO  O3   C3  C2   111.44  3.000
 GLO  C4   C3  C2   112.65  3.000
 GLO  H4   C4  O4   106.68  3.000
 GLO  H4   C4  C5   107.83  3.000
 GLO  O4   C4  C5   111.14  3.000
 GLO  H4   C4  C3   107.61  3.000
 GLO  O4   C4  C3   111.11  3.000
 GLO  C5   C4  C3   112.18  3.000
 GLO  H5   C5  O5   105.55  3.000
 GLO  H5   C5  C6   108.71  3.000
 GLO  O5   C5  C6   111.41  3.000
 GLO  H5   C5  C4   108.36  3.000
 GLO  O5   C5  C4   111.60  3.000
 GLO  C6   C5  C4   110.98  3.000
 GLO  H62  C6  H61  106.55  3.000
 GLO  H62  C6  O6   111.47  3.000
 GLO  H61  C6  O6   111.67  3.000
 GLO  H62  C6  C5   109.82  3.000
 GLO  H61  C6  C5   108.68  3.000
 GLO  O6   C6  C5   108.61  3.000
 GLO  HO2  O2  C2   109.59  3.000
 GLO  HO3  O3  C3   108.94  3.000
 GLO  HO4  O4  C4   109.77  3.000
 GLO  HO5  O5  C5   108.86  3.000
 GLO  HO6  O6  C6   107.96  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
 GLO  chir_01  C2  C1  C3  O2  negativ
 GLO  chir_02  C3  O3  C2  C4  positiv
 GLO  chir_03  C4  O4  C3  C5  negativ
 GLO  chir_04  C5  O5  C4  C6  negativ

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
 GLO  plan-1  C1  0.020
 GLO  plan-1  C2  0.020
 GLO  plan-1  O1  0.020
 GLO  plan-1  H1  0.020

