# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:34:06 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 6-O-alpha-D-glucopyranosyl-4-O-sulfo-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O[S](O)(=O)=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
 GQ2  GQ2  6-O-alpha-D-glucopyranosyl-4-O-sulfo-alpha-D-glucopyranose  D-saccharide  48  27  .  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_GQ2
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
 GQ2  SA    S  S      0   1.563   3.3841  -2.2343   0.0197
 GQ2  C1A   C  CH1    0   0.224   1.0654   2.8049   0.0259
 GQ2  O1A   O  OH1    0  -0.663   1.0413   3.2002  -1.3051
 GQ2  C1B   C  CH1    0   0.251  -2.2875  -1.3092  -0.6279
 GQ2  O1S   O  OS     0  -0.728   4.3667  -1.7915   1.0070
 GQ2  C2A   C  CH1    0  -0.017   2.5205   2.6392   0.4646
 GQ2  O2A   O  OH1    0  -0.670   3.3015   3.7713   0.1748
 GQ2  C2B   C  CH1    0  -0.015  -3.4751  -0.9079  -1.5059
 GQ2  O2B   O  OH1    0  -0.668  -3.1016  -0.6535  -2.8355
 GQ2  O2S   O  OS     0  -0.735   3.9389  -2.9645  -1.1171
 GQ2  C3A   C  CH1    0   0.015   3.1652   1.4394  -0.2256
 GQ2  O3A   O  OH1    0  -0.659   4.4617   1.2136   0.2597
 GQ2  C3B   C  CH1    0  -0.010  -4.1287   0.3488  -0.9467
 GQ2  O3B   O  OH1    0  -0.676  -5.3188   0.6686  -1.6327
 GQ2  O3S   O  OS    -1  -0.733   2.1955  -2.8468   0.6208
 GQ2  C4A   C  CH1    0   0.015   2.3192   0.1956   0.0205
 GQ2  O4A   O  OC2    0  -0.628   2.8485  -0.8751  -0.7473
 GQ2  C4B   C  CH1    0   0.031  -4.4950   0.1387   0.5178
 GQ2  O4B   O  OH1    0  -0.673  -4.9627   1.3284   1.1053
 GQ2  C5A   C  CH1    0  -0.024   0.8810   0.4746  -0.4324
 GQ2  O5A   O  O2     0  -0.496   0.3731   1.6057   0.2529
 GQ2  C5B   C  CH1    0  -0.012  -3.2706  -0.3288   1.3055
 GQ2  O5B   O  O2     0  -0.505  -2.7145  -1.4820   0.6955
 GQ2  C6A   C  CH2    0  -0.151  -0.0698  -0.6674  -0.1530
 GQ2  O6A   O  O2     0  -0.495  -1.3068  -0.3386  -0.7513
 GQ2  C6B   C  CH2    0  -0.160  -3.6288  -0.7046   2.7276
 GQ2  O6B   O  OH1    0  -0.670  -2.4452  -1.0021   3.4302
 GQ2  H1A   H  HCH1   0   0.232   0.5621   3.5389   0.6670
 GQ2  H1B   H  HCH1   0   0.230  -1.9031  -2.2949  -0.9301
 GQ2  H2A   H  HCH1   0   0.230   2.5065   2.4381   1.5451
 GQ2  HO2A  H  HOH1   0   0.459   3.1361   4.4433   0.8427
 GQ2  H2B   H  HCH1   0   0.226  -4.2034  -1.7294  -1.4501
 GQ2  HO2B  H  HOH1   0   0.458  -2.9385  -1.4918  -3.2782
 GQ2  H3A   H  HCH1   0   0.213   3.1834   1.6239  -1.3113
 GQ2  HO3A  H  HOH1   0   0.447   4.9775   2.0079   0.0852
 GQ2  H3B   H  HCH1   0   0.221  -3.4129   1.1818  -1.0058
 GQ2  HO3B  H  HOH1   0   0.455  -5.0874   0.9794  -2.5134
 GQ2  H4A   H  HCH1   0   0.239   2.3257  -0.0376   1.0932
 GQ2  H4B   H  HCH1   0   0.208  -5.2616  -0.6521   0.5702
 GQ2  HO4B  H  HOH1   0   0.453  -5.7334   1.6233   0.6090
 GQ2  H5A   H  HCH1   0   0.226   0.8915   0.6536  -1.5165
 GQ2  H5B   H  HCH1   0   0.229  -2.5351   0.4882   1.3318
 GQ2  H6A   H  HCH2   0   0.228   0.3225  -1.5962  -0.5776
 GQ2  H6AA  H  HCH2   0   0.212  -0.1721  -0.8140   0.9284
 GQ2  H6B   H  HCH2   0   0.210  -4.1676   0.1328   3.1832
 GQ2  H6BA  H  HCH2   0   0.195  -4.3178  -1.5605   2.7080
 GQ2  HO6B  H  HOH1   0   0.456  -2.6853  -1.2172   4.3358
 GQ2  HO1   H  HOH1   0   0.461   0.1461   3.4713  -1.5356

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
 GQ2  SA   O1S   deloc   1.462  0.020  1.462
 GQ2  SA   O2S   deloc   1.461  0.020  1.461
 GQ2  SA   O3S   deloc   1.466  0.020  1.466
 GQ2  SA   O4A   single  1.650  0.020  1.650
 GQ2  C1A  O1A   single  1.389  0.020  1.389
 GQ2  C1A  C2A   single  1.529  0.020  1.529
 GQ2  C1A  O5A   single  1.403  0.020  1.403
 GQ2  C1B  C2B   single  1.530  0.020  1.530
 GQ2  C1B  O5B   single  1.401  0.020  1.401
 GQ2  C1B  O6A   single  1.385  0.020  1.385
 GQ2  C2A  O2A   single  1.406  0.020  1.406
 GQ2  C2A  C3A   single  1.527  0.020  1.527
 GQ2  C2B  O2B   single  1.404  0.020  1.404
 GQ2  C2B  C3B   single  1.523  0.020  1.523
 GQ2  C3A  O3A   single  1.403  0.020  1.403
 GQ2  C3A  C4A   single  1.524  0.020  1.524
 GQ2  C3B  O3B   single  1.410  0.020  1.410
 GQ2  C3B  C4B   single  1.524  0.020  1.524
 GQ2  C4A  O4A   single  1.420  0.020  1.420
 GQ2  C4A  C5A   single  1.533  0.020  1.533
 GQ2  C4B  O4B   single  1.407  0.020  1.407
 GQ2  C4B  C5B   single  1.529  0.020  1.529
 GQ2  C5A  O5A   single  1.417  0.020  1.417
 GQ2  C5A  C6A   single  1.512  0.020  1.512
 GQ2  C5B  O5B   single  1.418  0.020  1.418
 GQ2  C5B  C6B   single  1.514  0.020  1.514
 GQ2  C6A  O6A   single  1.413  0.020  1.413
 GQ2  C6B  O6B   single  1.408  0.020  1.408
 GQ2  C1A  H1A   single  0.970  0.020  1.090
 GQ2  C1B  H1B   single  0.970  0.020  1.090
 GQ2  C2A  H2A   single  0.970  0.020  1.090
 GQ2  O2A  HO2A  single  0.850  0.020  0.980
 GQ2  C2B  H2B   single  0.970  0.020  1.090
 GQ2  O2B  HO2B  single  0.850  0.020  0.980
 GQ2  C3A  H3A   single  0.970  0.020  1.090
 GQ2  O3A  HO3A  single  0.850  0.020  0.980
 GQ2  C3B  H3B   single  0.970  0.020  1.090
 GQ2  O3B  HO3B  single  0.850  0.020  0.980
 GQ2  C4A  H4A   single  0.970  0.020  1.090
 GQ2  C4B  H4B   single  0.970  0.020  1.090
 GQ2  O4B  HO4B  single  0.850  0.020  0.980
 GQ2  C5A  H5A   single  0.970  0.020  1.090
 GQ2  C5B  H5B   single  0.970  0.020  1.090
 GQ2  C6A  H6A   single  0.970  0.020  1.090
 GQ2  C6A  H6AA  single  0.970  0.020  1.090
 GQ2  C6B  H6B   single  0.970  0.020  1.090
 GQ2  C6B  H6BA  single  0.970  0.020  1.090
 GQ2  O6B  HO6B  single  0.850  0.020  0.980
 GQ2  O1A  HO1   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
 GQ2  O4A   SA   O3S  105.76  3.000
 GQ2  O4A   SA   O2S   99.98  3.000
 GQ2  O3S   SA   O2S  114.72  3.000
 GQ2  O4A   SA   O1S  106.42  3.000
 GQ2  O3S   SA   O1S  113.25  3.000
 GQ2  O2S   SA   O1S  114.94  3.000
 GQ2  H1A   C1A  O5A  104.53  3.000
 GQ2  H1A   C1A  C2A  109.97  3.000
 GQ2  O5A   C1A  C2A  109.30  3.000
 GQ2  H1A   C1A  O1A  111.21  3.000
 GQ2  O5A   C1A  O1A  112.94  3.000
 GQ2  C2A   C1A  O1A  108.81  3.000
 GQ2  HO1   O1A  C1A  109.00  3.000
 GQ2  H1B   C1B  O6A  110.85  3.000
 GQ2  H1B   C1B  O5B  104.80  3.000
 GQ2  O6A   C1B  O5B  112.72  3.000
 GQ2  H1B   C1B  C2B  110.39  3.000
 GQ2  O6A   C1B  C2B  108.33  3.000
 GQ2  O5B   C1B  C2B  109.74  3.000
 GQ2  H2A   C2A  C3A  107.81  3.000
 GQ2  H2A   C2A  O2A  110.92  3.000
 GQ2  C3A   C2A  O2A  107.76  3.000
 GQ2  H2A   C2A  C1A  106.85  3.000
 GQ2  C3A   C2A  C1A  110.94  3.000
 GQ2  O2A   C2A  C1A  112.48  3.000
 GQ2  HO2A  O2A  C2A  108.91  3.000
 GQ2  H2B   C2B  C3B  108.28  3.000
 GQ2  H2B   C2B  O2B  111.08  3.000
 GQ2  C3B   C2B  O2B  108.20  3.000
 GQ2  H2B   C2B  C1B  106.80  3.000
 GQ2  C3B   C2B  C1B  109.80  3.000
 GQ2  O2B   C2B  C1B  112.60  3.000
 GQ2  HO2B  O2B  C2B  108.85  3.000
 GQ2  H3A   C3A  C4A  107.76  3.000
 GQ2  H3A   C3A  O3A  110.66  3.000
 GQ2  C4A   C3A  O3A  109.02  3.000
 GQ2  H3A   C3A  C2A  108.72  3.000
 GQ2  C4A   C3A  C2A  109.50  3.000
 GQ2  O3A   C3A  C2A  111.13  3.000
 GQ2  HO3A  O3A  C3A  107.44  3.000
 GQ2  H3B   C3B  C4B  108.21  3.000
 GQ2  H3B   C3B  O3B  110.57  3.000
 GQ2  C4B   C3B  O3B  107.21  3.000
 GQ2  H3B   C3B  C2B  109.01  3.000
 GQ2  C4B   C3B  C2B  110.01  3.000
 GQ2  O3B   C3B  C2B  111.75  3.000
 GQ2  HO3B  O3B  C3B  108.40  3.000
 GQ2  H4A   C4A  C5A  109.44  3.000
 GQ2  H4A   C4A  O4A  111.47  3.000
 GQ2  C5A   C4A  O4A  109.10  3.000
 GQ2  H4A   C4A  C3A  109.13  3.000
 GQ2  C5A   C4A  C3A  108.93  3.000
 GQ2  O4A   C4A  C3A  108.73  3.000
 GQ2  C4A   O4A  SA   119.39  3.000
 GQ2  H4B   C4B  C5B  108.24  3.000
 GQ2  H4B   C4B  O4B  110.82  3.000
 GQ2  C5B   C4B  O4B  108.04  3.000
 GQ2  H4B   C4B  C3B  108.15  3.000
 GQ2  C5B   C4B  C3B  110.17  3.000
 GQ2  O4B   C4B  C3B  111.38  3.000
 GQ2  HO4B  O4B  C4B  108.05  3.000
 GQ2  H5A   C5A  C6A  108.14  3.000
 GQ2  H5A   C5A  O5A  110.53  3.000
 GQ2  C6A   C5A  O5A  106.75  3.000
 GQ2  H5A   C5A  C4A  108.18  3.000
 GQ2  C6A   C5A  C4A  113.44  3.000
 GQ2  O5A   C5A  C4A  109.79  3.000
 GQ2  C5A   O5A  C1A  115.29  3.000
 GQ2  H5B   C5B  C6B  108.67  3.000
 GQ2  H5B   C5B  O5B  110.62  3.000
 GQ2  C6B   C5B  O5B  107.16  3.000
 GQ2  H5B   C5B  C4B  108.71  3.000
 GQ2  C6B   C5B  C4B  111.74  3.000
 GQ2  O5B   C5B  C4B  109.94  3.000
 GQ2  C5B   O5B  C1B  115.18  3.000
 GQ2  H6AA  C6A  H6A  107.63  3.000
 GQ2  H6AA  C6A  O6A  111.55  3.000
 GQ2  H6A   C6A  O6A  110.31  3.000
 GQ2  H6AA  C6A  C5A  110.00  3.000
 GQ2  H6A   C6A  C5A  110.12  3.000
 GQ2  O6A   C6A  C5A  107.25  3.000
 GQ2  C6A   O6A  C1B  114.78  3.000
 GQ2  H6BA  C6B  H6B  107.13  3.000
 GQ2  H6BA  C6B  O6B  111.80  3.000
 GQ2  H6B   C6B  O6B  111.57  3.000
 GQ2  H6BA  C6B  C5B  108.96  3.000
 GQ2  H6B   C6B  C5B  108.51  3.000
 GQ2  O6B   C6B  C5B  108.80  3.000
 GQ2  HO6B  O6B  C6B  107.90  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
 GQ2  Var_01  C5A  C6A  O6A  C1B  177.88  30.0  1

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
 GQ2  chir_01  C1A  O1A  C2A  O5A  positiv
 GQ2  chir_02  C1B  O6A  O5B  C2B  negativ
 GQ2  chir_03  C2A  C1A  O2A  C3A  positiv
 GQ2  chir_04  C2B  C1B  O2B  C3B  positiv
 GQ2  chir_05  C3A  O3A  C2A  C4A  positiv
 GQ2  chir_06  C3B  C2B  O3B  C4B  negativ
 GQ2  chir_07  C4A  O4A  C5A  C3A  positiv
 GQ2  chir_08  C4B  C3B  O4B  C5B  positiv
 GQ2  chir_09  C5A  O5A  C4A  C6A  negativ
 GQ2  chir_10  C5B  O5B  C4B  C6B  negativ

