# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:27:54 2021
#   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  49  27  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   1.615  13.4046   9.5611  -0.4853
 GQ2  C1A   C  CH1   0   0.222  13.2609   4.8631  -3.3496
 GQ2  O1A   O  OH1   0  -0.671  14.5532   4.7529  -3.8347
 GQ2  C1B   C  CH1   0   0.234  15.6687   6.4534   1.6131
 GQ2  O1S   O  OS    0  -0.668  14.5375  10.3128  -0.0281
 GQ2  C2A   C  CH1   0  -0.012  12.5929   6.0741  -3.9963
 GQ2  O2A   O  OH1   0  -0.649  12.6883   5.9588  -5.3852
 GQ2  C2B   C  CH1   0   0.001  15.2745   6.9127   3.0143
 GQ2  O2B   O  OH1   0  -0.660  13.9761   6.4505   3.2825
 GQ2  O2S   O  OS    0  -0.693  12.4923   8.9368   0.4366
 GQ2  C3A   C  CH1   0  -0.058  13.2104   7.3713  -3.4832
 GQ2  O3A   O  OH1   0  -0.716  12.4252   8.4212  -3.9843
 GQ2  C3B   C  CH1   0   0.009  15.3996   8.4229   3.1353
 GQ2  O3B   O  OH1   0  -0.698  15.0882   8.7606   4.4670
 GQ2  O3S   O  OS    0  -0.541  12.5465  10.4803  -1.4872
 GQ2  C4A   C  CH1   0  -0.020  13.2255   7.3663  -1.9589
 GQ2  O4A   O  OC2   0  -0.514  13.9587   8.5483  -1.5579
 GQ2  C4B   C  CH1   0   0.020  16.8215   8.8124   2.7612
 GQ2  O4B   O  OH1   0  -0.713  16.9418  10.2136   2.8662
 GQ2  C5A   C  CH1   0   0.006  13.9143   6.1102  -1.4260
 GQ2  O5A   O  O2    0  -0.498  13.2183   4.9979  -1.9503
 GQ2  C5B   C  CH1   0  -0.067  17.1126   8.3208   1.3406
 GQ2  O5B   O  O2    0  -0.474  16.9348   6.9115   1.2826
 GQ2  C6A   C  CH2   0  -0.192  13.8833   5.9487   0.0895
 GQ2  O6A   O  O2    0  -0.545  14.7285   6.8961   0.6798
 GQ2  C6B   C  CH2   0  -0.185  18.5160   8.6383   0.8702
 GQ2  O6B   O  OH1   0  -0.701  19.4500   8.3223   1.8741
 GQ2  H1A   H  HCH1  0   0.276  12.6717   3.9628  -3.5554
 GQ2  H1B   H  HCH1  0   0.272  15.7341   5.3574   1.5973
 GQ2  H2A   H  HCH1  0   0.296  11.5430   6.0530  -3.6692
 GQ2  HO2A  H  HOH1  0   0.407  12.1624   6.6635  -5.7736
 GQ2  H2B   H  HCH1  0   0.236  15.9959   6.4567   3.7111
 GQ2  HO2B  H  HOH1  0   0.460  13.7667   6.7294   4.1786
 GQ2  H3A   H  HCH1  0   0.266  14.2470   7.4376  -3.8426
 GQ2  HO3A  H  HOH1  0   0.433  12.9418   9.2305  -3.9858
 GQ2  H3B   H  HCH1  0   0.244  14.6980   8.9026   2.4373
 GQ2  HO3B  H  HOH1  0   0.448  15.1854   9.7129   4.5573
 GQ2  H4A   H  HCH1  0   0.265  12.1965   7.4040  -1.5861
 GQ2  H4B   H  HCH1  0   0.243  17.5061   8.3092   3.4560
 GQ2  HO4B  H  HOH1  0   0.457  17.8604  10.4221   3.0521
 GQ2  H5A   H  HCH1  0   0.289  14.9644   6.1085  -1.7465
 GQ2  H5B   H  HCH1  0   0.253  16.4288   8.8212   0.6435
 GQ2  H6A   H  HCH2  0   0.270  12.8634   6.0583   0.4698
 GQ2  H6AA  H  HCH2  0   0.181  14.2050   4.9258   0.3188
 GQ2  H6B   H  HCH2  0   0.237  18.6997   8.0779  -0.0551
 GQ2  H6BA  H  HCH2  0   0.226  18.5483   9.7032   0.6045
 GQ2  HO6B  H  HOH1  0   0.436  20.3326   8.3807   1.5047
 GQ2  HO1   H  HOH1  0   0.422  14.9014   3.8876  -3.6001
 GQ2  HS3   H  H     0   0.550  11.9400  11.0333  -0.9714

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   double  1.434  0.020  1.434
 GQ2  SA   O2S   double  1.439  0.020  1.439
 GQ2  SA   O3S   single  1.608  0.020  1.608
 GQ2  SA   O4A   single  1.576  0.020  1.576
 GQ2  C1A  O1A   single  1.385  0.020  1.385
 GQ2  C1A  C2A   single  1.527  0.020  1.527
 GQ2  C1A  O5A   single  1.406  0.020  1.406
 GQ2  C1B  C2B   single  1.526  0.020  1.526
 GQ2  C1B  O5B   single  1.386  0.020  1.386
 GQ2  C1B  O6A   single  1.397  0.020  1.397
 GQ2  C2A  O2A   single  1.397  0.020  1.397
 GQ2  C2A  C3A   single  1.526  0.020  1.526
 GQ2  C2B  O2B   single  1.404  0.020  1.404
 GQ2  C2B  C3B   single  1.520  0.020  1.520
 GQ2  C3A  O3A   single  1.404  0.020  1.404
 GQ2  C3A  C4A   single  1.524  0.020  1.524
 GQ2  C3B  O3B   single  1.409  0.020  1.409
 GQ2  C3B  C4B   single  1.521  0.020  1.521
 GQ2  C4A  O4A   single  1.448  0.020  1.448
 GQ2  C4A  C5A   single  1.529  0.020  1.529
 GQ2  C4B  O4B   single  1.410  0.020  1.410
 GQ2  C4B  C5B   single  1.531  0.020  1.531
 GQ2  C5A  O5A   single  1.413  0.020  1.413
 GQ2  C5A  C6A   single  1.524  0.020  1.524
 GQ2  C5B  O5B   single  1.422  0.020  1.422
 GQ2  C5B  C6B   single  1.514  0.020  1.514
 GQ2  C6A  O6A   single  1.400  0.020  1.400
 GQ2  C6B  O6B   single  1.407  0.020  1.407
 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
 GQ2  O3S  HS3   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   97.52  3.000
 GQ2  O4A   SA   O2S  112.33  3.000
 GQ2  O3S   SA   O2S  107.99  3.000
 GQ2  O4A   SA   O1S  106.02  3.000
 GQ2  O3S   SA   O1S  108.70  3.000
 GQ2  O2S   SA   O1S  121.58  3.000
 GQ2  H1A   C1A  O5A  104.44  3.000
 GQ2  H1A   C1A  C2A  109.69  3.000
 GQ2  O5A   C1A  C2A  109.39  3.000
 GQ2  H1A   C1A  O1A  111.77  3.000
 GQ2  O5A   C1A  O1A  112.61  3.000
 GQ2  C2A   C1A  O1A  108.85  3.000
 GQ2  HO1   O1A  C1A  108.90  3.000
 GQ2  H1B   C1B  O6A  110.29  3.000
 GQ2  H1B   C1B  O5B  105.79  3.000
 GQ2  O6A   C1B  O5B  110.53  3.000
 GQ2  H1B   C1B  C2B  109.20  3.000
 GQ2  O6A   C1B  C2B  110.13  3.000
 GQ2  O5B   C1B  C2B  110.81  3.000
 GQ2  H2A   C2A  C3A  107.62  3.000
 GQ2  H2A   C2A  O2A  111.06  3.000
 GQ2  C3A   C2A  O2A  112.14  3.000
 GQ2  H2A   C2A  C1A  106.05  3.000
 GQ2  C3A   C2A  C1A  110.79  3.000
 GQ2  O2A   C2A  C1A  109.01  3.000
 GQ2  HO2A  O2A  C2A  107.69  3.000
 GQ2  H2B   C2B  C3B  107.87  3.000
 GQ2  H2B   C2B  O2B  110.39  3.000
 GQ2  C3B   C2B  O2B  112.83  3.000
 GQ2  H2B   C2B  C1B  106.67  3.000
 GQ2  C3B   C2B  C1B  110.53  3.000
 GQ2  O2B   C2B  C1B  108.37  3.000
 GQ2  HO2B  O2B  C2B  106.50  3.000
 GQ2  H3A   C3A  C4A  108.53  3.000
 GQ2  H3A   C3A  O3A  111.45  3.000
 GQ2  C4A   C3A  O3A  111.41  3.000
 GQ2  H3A   C3A  C2A  108.85  3.000
 GQ2  C4A   C3A  C2A  109.72  3.000
 GQ2  O3A   C3A  C2A  106.83  3.000
 GQ2  HO3A  O3A  C3A  109.27  3.000
 GQ2  H3B   C3B  C4B  109.18  3.000
 GQ2  H3B   C3B  O3B  110.76  3.000
 GQ2  C4B   C3B  O3B  112.20  3.000
 GQ2  H3B   C3B  C2B  109.28  3.000
 GQ2  C4B   C3B  C2B  108.17  3.000
 GQ2  O3B   C3B  C2B  107.17  3.000
 GQ2  HO3B  O3B  C3B  107.69  3.000
 GQ2  HS3   O3S  SA   109.18  3.000
 GQ2  H4A   C4A  C5A  109.46  3.000
 GQ2  H4A   C4A  O4A  110.71  3.000
 GQ2  C5A   C4A  O4A  110.26  3.000
 GQ2  H4A   C4A  C3A  109.33  3.000
 GQ2  C5A   C4A  C3A  110.84  3.000
 GQ2  O4A   C4A  C3A  106.22  3.000
 GQ2  C4A   O4A  SA   122.36  3.000
 GQ2  H4B   C4B  C5B  108.75  3.000
 GQ2  H4B   C4B  O4B  110.80  3.000
 GQ2  C5B   C4B  O4B  111.83  3.000
 GQ2  H4B   C4B  C3B  108.06  3.000
 GQ2  C5B   C4B  C3B  108.89  3.000
 GQ2  O4B   C4B  C3B  108.42  3.000
 GQ2  HO4B  O4B  C4B  108.17  3.000
 GQ2  H5A   C5A  C6A  108.02  3.000
 GQ2  H5A   C5A  O5A  111.20  3.000
 GQ2  C6A   C5A  O5A  105.99  3.000
 GQ2  H5A   C5A  C4A  109.30  3.000
 GQ2  C6A   C5A  C4A  115.12  3.000
 GQ2  O5A   C5A  C4A  107.19  3.000
 GQ2  C5A   O5A  C1A  115.45  3.000
 GQ2  H5B   C5B  C6B  106.53  3.000
 GQ2  H5B   C5B  O5B  110.39  3.000
 GQ2  C6B   C5B  O5B  108.13  3.000
 GQ2  H5B   C5B  C4B  108.94  3.000
 GQ2  C6B   C5B  C4B  113.40  3.000
 GQ2  O5B   C5B  C4B  109.42  3.000
 GQ2  C5B   O5B  C1B  115.60  3.000
 GQ2  H6AA  C6A  H6A  107.11  3.000
 GQ2  H6AA  C6A  O6A  111.47  3.000
 GQ2  H6A   C6A  O6A  110.39  3.000
 GQ2  H6AA  C6A  C5A  107.51  3.000
 GQ2  H6A   C6A  C5A  110.73  3.000
 GQ2  O6A   C6A  C5A  109.58  3.000
 GQ2  C6A   O6A  C1B  118.27  3.000
 GQ2  H6BA  C6B  H6B  106.64  3.000
 GQ2  H6BA  C6B  O6B  111.77  3.000
 GQ2  H6B   C6B  O6B  112.08  3.000
 GQ2  H6BA  C6B  C5B  107.81  3.000
 GQ2  H6B   C6B  C5B  108.07  3.000
 GQ2  O6B   C6B  C5B  110.27  3.000
 GQ2  HO6B  O6B  C6B  108.82  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  -129.28  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

