# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 05:14:36 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-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](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[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
 GQ4  GQ4  alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-4-O-sulfo-alpha-D-glucopyranose  D-saccharide  90  49  .  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_GQ4
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
 GQ4  SA    S  S      0   1.594   3.8478  -2.4144  -1.7896
 GQ4  C1A   C  CH1    0   0.230   3.8842   1.5054   2.1297
 GQ4  O1A   O  OH1    0  -0.663   4.9125   2.3663   1.7681
 GQ4  C1B   C  CH1    0   0.253   0.1620   2.1437  -1.3718
 GQ4  C1C   C  CH1    0   0.246  -1.0431  -1.7552   1.7585
 GQ4  C1D   C  CH1    0   0.245  -4.9045  -0.7718  -1.5777
 GQ4  O1D   O  O2     0  -0.492  -3.5459  -0.9711  -1.4105
 GQ4  O1S   O  OS     0  -0.728   3.7629  -3.3963  -0.6938
 GQ4  C2A   C  CH1    0  -0.023   4.4709   0.1258   2.4182
 GQ4  O2A   O  OH1    0  -0.671   5.5191   0.1683   3.3535
 GQ4  C2B   C  CH1    0  -0.012  -0.3512   3.5855  -1.3071
 GQ4  O2B   O  OH1    0  -0.667   0.4386   4.4826  -2.0444
 GQ4  C2C   C  CH1    0   0.003   0.0172  -2.8636   1.6733
 GQ4  O2C   O  OH1    0  -0.654   1.1772  -2.5618   2.4016
 GQ4  C2D   C  CH1    0  -0.011  -5.0852   0.6743  -2.0466
 GQ4  O2D   O  OH1    0  -0.668  -4.3860   0.9467  -3.2346
 GQ4  O2S   O  OS     0  -0.721   4.8975  -2.6977  -2.7608
 GQ4  C3A   C  CH1    0   0.016   5.0082  -0.5008   1.1348
 GQ4  O3A   O  OH1    0  -0.659   5.4750  -1.8027   1.3634
 GQ4  C3B   C  CH1    0  -0.009  -0.4048   4.0756   0.1377
 GQ4  O3B   O  OH1    0  -0.675  -1.0555   5.3222   0.2345
 GQ4  C3C   C  CH1    0  -0.055   0.4133  -3.1119   0.2224
 GQ4  O3C   O  OH1    0  -0.715   1.2683  -4.2226   0.1076
 GQ4  C3D   C  CH1    0  -0.026  -4.5755   1.6083  -0.9579
 GQ4  O3D   O  OH1    0  -0.679  -4.8138   2.9651  -1.2687
 GQ4  O3S   O  OS    -1  -0.707   2.5439  -2.0840  -2.3655
 GQ4  C4A   C  CH1    0  -0.004   3.8866  -0.5491   0.1076
 GQ4  O4A   O  OC2    0  -0.625   4.4196  -1.0297  -1.1209
 GQ4  C4B   C  CH1    0   0.040  -1.1763   3.0904   1.0132
 GQ4  O4B   O  OH1    0  -0.674  -1.1105   3.4460   2.3721
 GQ4  C4C   C  CH1    0   0.059  -0.8321  -3.3714  -0.6237
 GQ4  O4C   O  OH1    0  -0.679  -0.5045  -3.5023  -1.9852
 GQ4  C4D   C  CH1    0   0.018  -5.3118   1.3171   0.3435
 GQ4  O4D   O  OH1    0  -0.668  -4.7615   2.0364   1.4216
 GQ4  C5A   C  CH1    0  -0.010   3.3111   0.8592  -0.1014
 GQ4  O5A   O  O2     0  -0.487   2.8952   1.3889   1.1428
 GQ4  C5B   C  CH1    0  -0.056  -0.5510   1.7114   0.8460
 GQ4  C5C   C  CH1    0  -0.034  -1.7784  -2.1889  -0.4603
 GQ4  C5D   C  CH1    0  -0.017  -5.2491  -0.1703   0.7035
 GQ4  O5D   O  O2     0  -0.503  -5.6342  -0.9767  -0.3987
 GQ4  C6A   C  CH2    0  -0.181   2.0863   0.8292  -0.9986
 GQ4  C6B   C  CH2    0  -0.168  -1.2365   0.6053   1.6139
 GQ4  O6B   O  O2     0  -0.501   1.5130   2.1239  -1.0359
 GQ4  C6C   C  CH2    0  -0.160  -3.0786  -2.2933  -1.2323
 GQ4  O6C   O  O2     0  -0.484  -0.4372  -0.5488   1.4494
 GQ4  C6D   C  CH2    0  -0.162  -6.1996  -0.4862   1.8401
 GQ4  O6D   O  OH1    0  -0.668  -6.0277  -1.8279   2.2279
 GQ4  O5B   O  O2     0  -0.490  -0.6159   1.3507  -0.5251
 GQ4  O5C   O  O2     0  -0.499  -2.1183  -2.0515   0.9122
 GQ4  H1A   H  HCH1   0   0.232   3.3479   1.8768   3.0113
 GQ4  H1B   H  HCH1   0   0.224   0.0001   1.7282  -2.3772
 GQ4  H1C   H  HCH1   0   0.221  -1.4818  -1.7267   2.7674
 GQ4  H1D   H  HCH1   0   0.231  -5.3338  -1.4750  -2.3056
 GQ4  H2A   H  HCH1   0   0.231   3.6435  -0.5018   2.7785
 GQ4  HO2A  H  HOH1   0   0.460   5.1447   0.1787   4.2392
 GQ4  H2B   H  HCH1   0   0.214  -1.3825   3.5597  -1.6895
 GQ4  HO2B  H  HOH1   0   0.458   0.2396   4.3741  -2.9792
 GQ4  H2C   H  HCH1   0   0.212  -0.4627  -3.7782   2.0539
 GQ4  HO2C  H  HOH1   0   0.451   0.9561  -2.5403   3.3378
 GQ4  H2D   H  HCH1   0   0.225  -6.1635   0.8440  -2.1759
 GQ4  HO2D  H  HOH1   0   0.457  -4.9156   0.6437  -3.9778
 GQ4  H3A   H  HCH1   0   0.212   5.8129   0.1373   0.7366
 GQ4  HO3A  H  HOH1   0   0.447   6.1394  -1.7486   2.0587
 GQ4  H3B   H  HCH1   0   0.218   0.6220   4.1436   0.5274
 GQ4  HO3B  H  HOH1   0   0.455  -0.4847   5.9939  -0.1507
 GQ4  H3C   H  HCH1   0   0.236   0.8976  -2.2084  -0.1734
 GQ4  HO3C  H  HOH1   0   0.459   2.1694  -3.9145  -0.1000
 GQ4  H3D   H  HCH1   0   0.236  -3.5009   1.4358  -0.8069
 GQ4  HO3D  H  HOH1   0   0.452  -4.2698   3.2035  -2.0255
 GQ4  H4A   H  HCH1   0   0.256   3.0924  -1.2059   0.4872
 GQ4  H4B   H  HCH1   0   0.204  -2.2211   3.0516   0.6668
 GQ4  HO4B  H  HOH1   0   0.452  -1.4718   4.3332   2.4679
 GQ4  H4C   H  HCH1   0   0.193  -1.3249  -4.2861  -0.2525
 GQ4  HO4C  H  HOH1   0   0.444   0.3816  -3.8779  -2.0408
 GQ4  H4D   H  HCH1   0   0.209  -6.3700   1.5892   0.1914
 GQ4  HO4D  H  HOH1   0   0.453  -4.8013   2.9743   1.2084
 GQ4  H5A   H  HCH1   0   0.227   4.0839   1.4969  -0.5525
 GQ4  H5B   H  HCH1   0   0.261   0.4907   1.7597   1.1836
 GQ4  H5C   H  HCH1   0   0.243  -1.2549  -1.2940  -0.8200
 GQ4  H5D   H  HCH1   0   0.248  -4.2277  -0.4173   1.0189
 GQ4  H6A   H  HCH2   0   0.231   2.3697   0.5061  -2.0045
 GQ4  H6AA  H  HCH2   0   0.239   1.3783   0.0979  -0.5994
 GQ4  H6B   H  HCH2   0   0.221  -1.3130   0.8699   2.6749
 GQ4  H6BA  H  HCH2   0   0.230  -2.2519   0.4625   1.2306
 GQ4  H6C   H  HCH2   0   0.219  -3.7916  -2.9119  -0.6772
 GQ4  H6CA  H  HCH2   0   0.228  -2.9154  -2.7637  -2.2078
 GQ4  H6D   H  HCH2   0   0.207  -5.9888   0.2026   2.6655
 GQ4  H6DA  H  HCH2   0   0.192  -7.2286  -0.2858   1.5083
 GQ4  HO6D  H  HOH1   0   0.454  -6.6214  -1.9990   2.9641
 GQ4  HO1   H  HOH1   0   0.461   4.5769   3.2692   1.7642

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
 GQ4  SA   O1S   deloc   1.474  0.020  1.474
 GQ4  SA   O2S   deloc   1.458  0.020  1.458
 GQ4  SA   O3S   deloc   1.463  0.020  1.463
 GQ4  SA   O4A   single  1.641  0.020  1.641
 GQ4  C1A  O1A   single  1.389  0.020  1.389
 GQ4  C1A  C2A   single  1.527  0.020  1.527
 GQ4  C1A  O5A   single  1.402  0.020  1.402
 GQ4  C1B  C2B   single  1.532  0.020  1.532
 GQ4  C1B  O6B   single  1.392  0.020  1.392
 GQ4  C1B  O5B   single  1.397  0.020  1.397
 GQ4  C1C  C2C   single  1.536  0.020  1.536
 GQ4  C1C  O6C   single  1.385  0.020  1.385
 GQ4  C1C  O5C   single  1.400  0.020  1.400
 GQ4  C1D  O1D   single  1.383  0.020  1.383
 GQ4  C1D  C2D   single  1.531  0.020  1.531
 GQ4  C1D  O5D   single  1.402  0.020  1.402
 GQ4  O1D  C6C   single  1.414  0.020  1.414
 GQ4  C2A  O2A   single  1.406  0.020  1.406
 GQ4  C2A  C3A   single  1.526  0.020  1.526
 GQ4  C2B  O2B   single  1.404  0.020  1.404
 GQ4  C2B  C3B   single  1.527  0.020  1.527
 GQ4  C2C  O2C   single  1.403  0.020  1.403
 GQ4  C2C  C3C   single  1.524  0.020  1.524
 GQ4  C2D  O2D   single  1.405  0.020  1.405
 GQ4  C2D  C3D   single  1.522  0.020  1.522
 GQ4  C3A  O3A   single  1.402  0.020  1.402
 GQ4  C3A  C4A   single  1.522  0.020  1.522
 GQ4  C3B  O3B   single  1.410  0.020  1.410
 GQ4  C3B  C4B   single  1.527  0.020  1.527
 GQ4  C3C  O3C   single  1.406  0.020  1.406
 GQ4  C3C  C4C   single  1.528  0.020  1.528
 GQ4  C3D  O3D   single  1.412  0.020  1.412
 GQ4  C3D  C4D   single  1.523  0.020  1.523
 GQ4  C4A  O4A   single  1.423  0.020  1.423
 GQ4  C4A  C5A   single  1.536  0.020  1.536
 GQ4  C4B  O4B   single  1.406  0.020  1.406
 GQ4  C4B  C5B   single  1.523  0.020  1.523
 GQ4  C4C  O4C   single  1.406  0.020  1.406
 GQ4  C4C  C5C   single  1.523  0.020  1.523
 GQ4  C4D  O4D   single  1.408  0.020  1.408
 GQ4  C4D  C5D   single  1.532  0.020  1.532
 GQ4  C5A  O5A   single  1.415  0.020  1.415
 GQ4  C5A  C6A   single  1.519  0.020  1.519
 GQ4  C5B  C6B   single  1.511  0.020  1.511
 GQ4  C5B  O5B   single  1.419  0.020  1.419
 GQ4  C5C  C6C   single  1.516  0.020  1.516
 GQ4  C5C  O5C   single  1.421  0.020  1.421
 GQ4  C5D  O5D   single  1.419  0.020  1.419
 GQ4  C5D  C6D   single  1.515  0.020  1.515
 GQ4  C6A  O6B   single  1.416  0.020  1.416
 GQ4  C6B  O6C   single  1.414  0.020  1.414
 GQ4  C6D  O6D   single  1.407  0.020  1.407
 GQ4  C1A  H1A   single  0.970  0.020  1.090
 GQ4  C1B  H1B   single  0.970  0.020  1.090
 GQ4  C1C  H1C   single  0.970  0.020  1.090
 GQ4  C1D  H1D   single  0.970  0.020  1.090
 GQ4  C2A  H2A   single  0.970  0.020  1.090
 GQ4  O2A  HO2A  single  0.850  0.020  0.980
 GQ4  C2B  H2B   single  0.970  0.020  1.090
 GQ4  O2B  HO2B  single  0.850  0.020  0.980
 GQ4  C2C  H2C   single  0.970  0.020  1.090
 GQ4  O2C  HO2C  single  0.850  0.020  0.980
 GQ4  C2D  H2D   single  0.970  0.020  1.090
 GQ4  O2D  HO2D  single  0.850  0.020  0.980
 GQ4  C3A  H3A   single  0.970  0.020  1.090
 GQ4  O3A  HO3A  single  0.850  0.020  0.980
 GQ4  C3B  H3B   single  0.970  0.020  1.090
 GQ4  O3B  HO3B  single  0.850  0.020  0.980
 GQ4  C3C  H3C   single  0.970  0.020  1.090
 GQ4  O3C  HO3C  single  0.850  0.020  0.980
 GQ4  C3D  H3D   single  0.970  0.020  1.090
 GQ4  O3D  HO3D  single  0.850  0.020  0.980
 GQ4  C4A  H4A   single  0.970  0.020  1.090
 GQ4  C4B  H4B   single  0.970  0.020  1.090
 GQ4  O4B  HO4B  single  0.850  0.020  0.980
 GQ4  C4C  H4C   single  0.970  0.020  1.090
 GQ4  O4C  HO4C  single  0.850  0.020  0.980
 GQ4  C4D  H4D   single  0.970  0.020  1.090
 GQ4  O4D  HO4D  single  0.850  0.020  0.980
 GQ4  C5A  H5A   single  0.970  0.020  1.090
 GQ4  C5B  H5B   single  0.970  0.020  1.090
 GQ4  C5C  H5C   single  0.970  0.020  1.090
 GQ4  C5D  H5D   single  0.970  0.020  1.090
 GQ4  C6A  H6A   single  0.970  0.020  1.090
 GQ4  C6A  H6AA  single  0.970  0.020  1.090
 GQ4  C6B  H6B   single  0.970  0.020  1.090
 GQ4  C6B  H6BA  single  0.970  0.020  1.090
 GQ4  C6C  H6C   single  0.970  0.020  1.090
 GQ4  C6C  H6CA  single  0.970  0.020  1.090
 GQ4  C6D  H6D   single  0.970  0.020  1.090
 GQ4  C6D  H6DA  single  0.970  0.020  1.090
 GQ4  O6D  HO6D  single  0.850  0.020  0.980
 GQ4  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
 GQ4  O4A   SA   O3S  106.29  3.000
 GQ4  O4A   SA   O2S  100.64  3.000
 GQ4  O3S   SA   O2S  115.04  3.000
 GQ4  O4A   SA   O1S  106.22  3.000
 GQ4  O3S   SA   O1S  113.06  3.000
 GQ4  O2S   SA   O1S  114.04  3.000
 GQ4  H1A   C1A  O5A  104.42  3.000
 GQ4  H1A   C1A  C2A  110.00  3.000
 GQ4  O5A   C1A  C2A  109.21  3.000
 GQ4  H1A   C1A  O1A  111.19  3.000
 GQ4  O5A   C1A  O1A  112.98  3.000
 GQ4  C2A   C1A  O1A  108.95  3.000
 GQ4  HO1   O1A  C1A  108.91  3.000
 GQ4  H1B   C1B  O5B  104.93  3.000
 GQ4  H1B   C1B  O6B  110.97  3.000
 GQ4  O5B   C1B  O6B  112.71  3.000
 GQ4  H1B   C1B  C2B  110.17  3.000
 GQ4  O5B   C1B  C2B  108.80  3.000
 GQ4  O6B   C1B  C2B  109.17  3.000
 GQ4  H1C   C1C  O5C  104.69  3.000
 GQ4  H1C   C1C  O6C  110.89  3.000
 GQ4  O5C   C1C  O6C  112.67  3.000
 GQ4  H1C   C1C  C2C  110.16  3.000
 GQ4  O5C   C1C  C2C  110.11  3.000
 GQ4  O6C   C1C  C2C  108.31  3.000
 GQ4  H1D   C1D  O5D  105.08  3.000
 GQ4  H1D   C1D  C2D  110.81  3.000
 GQ4  O5D   C1D  C2D  109.53  3.000
 GQ4  H1D   C1D  O1D  111.81  3.000
 GQ4  O5D   C1D  O1D  112.87  3.000
 GQ4  C2D   C1D  O1D  106.80  3.000
 GQ4  C6C   O1D  C1D  118.34  3.000
 GQ4  H2A   C2A  C3A  107.83  3.000
 GQ4  H2A   C2A  O2A  111.13  3.000
 GQ4  C3A   C2A  O2A  108.03  3.000
 GQ4  H2A   C2A  C1A  106.77  3.000
 GQ4  C3A   C2A  C1A  110.34  3.000
 GQ4  O2A   C2A  C1A  112.65  3.000
 GQ4  HO2A  O2A  C2A  108.83  3.000
 GQ4  H2B   C2B  C3B  107.67  3.000
 GQ4  H2B   C2B  O2B  111.08  3.000
 GQ4  C3B   C2B  O2B  108.15  3.000
 GQ4  H2B   C2B  C1B  106.10  3.000
 GQ4  C3B   C2B  C1B  110.72  3.000
 GQ4  O2B   C2B  C1B  113.00  3.000
 GQ4  HO2B  O2B  C2B  108.77  3.000
 GQ4  H2C   C2C  C3C  107.88  3.000
 GQ4  H2C   C2C  O2C  111.09  3.000
 GQ4  C3C   C2C  O2C  108.32  3.000
 GQ4  H2C   C2C  C1C  106.23  3.000
 GQ4  C3C   C2C  C1C  110.47  3.000
 GQ4  O2C   C2C  C1C  112.75  3.000
 GQ4  HO2C  O2C  C2C  108.66  3.000
 GQ4  H2D   C2D  C3D  108.53  3.000
 GQ4  H2D   C2D  O2D  111.02  3.000
 GQ4  C3D   C2D  O2D  108.61  3.000
 GQ4  H2D   C2D  C1D  107.32  3.000
 GQ4  C3D   C2D  C1D  108.73  3.000
 GQ4  O2D   C2D  C1D  112.54  3.000
 GQ4  HO2D  O2D  C2D  108.56  3.000
 GQ4  H3A   C3A  C4A  108.23  3.000
 GQ4  H3A   C3A  O3A  110.71  3.000
 GQ4  C4A   C3A  O3A  109.03  3.000
 GQ4  H3A   C3A  C2A  108.87  3.000
 GQ4  C4A   C3A  C2A  108.74  3.000
 GQ4  O3A   C3A  C2A  111.19  3.000
 GQ4  HO3A  O3A  C3A  107.17  3.000
 GQ4  H3B   C3B  C4B  107.95  3.000
 GQ4  H3B   C3B  O3B  110.60  3.000
 GQ4  C4B   C3B  O3B  107.34  3.000
 GQ4  H3B   C3B  C2B  108.80  3.000
 GQ4  C4B   C3B  C2B  110.68  3.000
 GQ4  O3B   C3B  C2B  111.41  3.000
 GQ4  HO3B  O3B  C3B  108.43  3.000
 GQ4  H3C   C3C  C4C  107.42  3.000
 GQ4  H3C   C3C  O3C  110.61  3.000
 GQ4  C4C   C3C  O3C  108.44  3.000
 GQ4  H3C   C3C  C2C  108.87  3.000
 GQ4  C4C   C3C  C2C  110.06  3.000
 GQ4  O3C   C3C  C2C  111.36  3.000
 GQ4  HO3C  O3C  C3C  109.26  3.000
 GQ4  H3D   C3D  C4D  108.98  3.000
 GQ4  H3D   C3D  O3D  110.25  3.000
 GQ4  C4D   C3D  O3D  106.86  3.000
 GQ4  H3D   C3D  C2D  109.23  3.000
 GQ4  C4D   C3D  C2D  109.38  3.000
 GQ4  O3D   C3D  C2D  112.07  3.000
 GQ4  HO3D  O3D  C3D  108.41  3.000
 GQ4  H4A   C4A  C5A  108.94  3.000
 GQ4  H4A   C4A  O4A  111.55  3.000
 GQ4  C5A   C4A  O4A  109.43  3.000
 GQ4  H4A   C4A  C3A  108.58  3.000
 GQ4  C5A   C4A  C3A  109.82  3.000
 GQ4  O4A   C4A  C3A  108.51  3.000
 GQ4  C4A   O4A  SA   120.43  3.000
 GQ4  H4B   C4B  C5B  108.84  3.000
 GQ4  H4B   C4B  O4B  110.93  3.000
 GQ4  C5B   C4B  O4B  108.41  3.000
 GQ4  H4B   C4B  C3B  108.76  3.000
 GQ4  C5B   C4B  C3B  108.28  3.000
 GQ4  O4B   C4B  C3B  111.54  3.000
 GQ4  HO4B  O4B  C4B  108.16  3.000
 GQ4  H4C   C4C  C5C  109.27  3.000
 GQ4  H4C   C4C  O4C  110.65  3.000
 GQ4  C5C   C4C  O4C  108.71  3.000
 GQ4  H4C   C4C  C3C  108.58  3.000
 GQ4  C5C   C4C  C3C  108.37  3.000
 GQ4  O4C   C4C  C3C  111.22  3.000
 GQ4  HO4C  O4C  C4C  107.83  3.000
 GQ4  H4D   C4D  C5D  108.13  3.000
 GQ4  H4D   C4D  O4D  110.76  3.000
 GQ4  C5D   C4D  O4D  107.47  3.000
 GQ4  H4D   C4D  C3D  107.38  3.000
 GQ4  C5D   C4D  C3D  111.51  3.000
 GQ4  O4D   C4D  C3D  111.57  3.000
 GQ4  HO4D  O4D  C4D  108.18  3.000
 GQ4  H5A   C5A  C6A  109.65  3.000
 GQ4  H5A   C5A  O5A  110.52  3.000
 GQ4  C6A   C5A  O5A  106.85  3.000
 GQ4  H5A   C5A  C4A  108.94  3.000
 GQ4  C6A   C5A  C4A  111.38  3.000
 GQ4  O5A   C5A  C4A  109.50  3.000
 GQ4  C5A   O5A  C1A  116.29  3.000
 GQ4  H5B   C5B  O5B  110.62  3.000
 GQ4  H5B   C5B  C6B  107.87  3.000
 GQ4  O5B   C5B  C6B  106.51  3.000
 GQ4  H5B   C5B  C4B  108.45  3.000
 GQ4  O5B   C5B  C4B  108.51  3.000
 GQ4  C6B   C5B  C4B  114.88  3.000
 GQ4  H5C   C5C  O5C  110.61  3.000
 GQ4  H5C   C5C  C6C  107.37  3.000
 GQ4  O5C   C5C  C6C  107.07  3.000
 GQ4  H5C   C5C  C4C  107.55  3.000
 GQ4  O5C   C5C  C4C  109.11  3.000
 GQ4  C6C   C5C  C4C  115.13  3.000
 GQ4  H5D   C5D  C6D  108.75  3.000
 GQ4  H5D   C5D  O5D  110.37  3.000
 GQ4  C6D   C5D  O5D  107.10  3.000
 GQ4  H5D   C5D  C4D  108.92  3.000
 GQ4  C6D   C5D  C4D  110.68  3.000
 GQ4  O5D   C5D  C4D  110.99  3.000
 GQ4  C5D   O5D  C1D  115.41  3.000
 GQ4  H6AA  C6A  H6A  107.82  3.000
 GQ4  H6AA  C6A  O6B  111.03  3.000
 GQ4  H6A   C6A  O6B  110.52  3.000
 GQ4  H6AA  C6A  C5A  108.65  3.000
 GQ4  H6A   C6A  C5A  109.89  3.000
 GQ4  O6B   C6A  C5A  108.90  3.000
 GQ4  H6BA  C6B  H6B  107.80  3.000
 GQ4  H6BA  C6B  O6C  112.17  3.000
 GQ4  H6B   C6B  O6C  110.44  3.000
 GQ4  H6BA  C6B  C5B  109.78  3.000
 GQ4  H6B   C6B  C5B  110.30  3.000
 GQ4  O6C   C6B  C5B  106.38  3.000
 GQ4  C6A   O6B  C1B  114.34  3.000
 GQ4  H6CA  C6C  H6C  107.81  3.000
 GQ4  H6CA  C6C  C5C  110.82  3.000
 GQ4  H6C   C6C  C5C  109.84  3.000
 GQ4  H6CA  C6C  O1D  109.80  3.000
 GQ4  H6C   C6C  O1D  112.15  3.000
 GQ4  C5C   C6C  O1D  106.46  3.000
 GQ4  C6B   O6C  C1C  115.96  3.000
 GQ4  H6DA  C6D  H6D  107.02  3.000
 GQ4  H6DA  C6D  O6D  111.80  3.000
 GQ4  H6D   C6D  O6D  111.62  3.000
 GQ4  H6DA  C6D  C5D  108.83  3.000
 GQ4  H6D   C6D  C5D  108.26  3.000
 GQ4  O6D   C6D  C5D  109.21  3.000
 GQ4  HO6D  O6D  C6D  107.78  3.000
 GQ4  C5B   O5B  C1B  114.57  3.000
 GQ4  C5C   O5C  C1C  114.88  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
 GQ4  Var_01  C5A  C6A  O6B  C1B  -156.65  30.0  1
 GQ4  Var_02  C5B  C6B  O6C  C1C  -163.29  30.0  1
 GQ4  Var_03  C5C  C6C  O1D  C1D  -154.15  30.0  3

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
 GQ4  chir_01  C1A  O1A  C2A  O5A  positiv
 GQ4  chir_02  C1B  O5B  O6B  C2B  positiv
 GQ4  chir_03  C1C  O5C  O6C  C2C  positiv
 GQ4  chir_04  C1D  O5D  O1D  C2D  positiv
 GQ4  chir_05  C2A  C1A  O2A  C3A  positiv
 GQ4  chir_06  C2B  C1B  O2B  C3B  positiv
 GQ4  chir_07  C2C  C1C  O2C  C3C  positiv
 GQ4  chir_08  C2D  C1D  O2D  C3D  positiv
 GQ4  chir_09  C3A  C2A  O3A  C4A  negativ
 GQ4  chir_10  C3B  C2B  O3B  C4B  negativ
 GQ4  chir_11  C3C  O3C  C2C  C4C  positiv
 GQ4  chir_12  C3D  C2D  O3D  C4D  negativ
 GQ4  chir_13  C4A  C3A  O4A  C5A  positiv
 GQ4  chir_14  C4B  C3B  O4B  C5B  positiv
 GQ4  chir_15  C4C  C3C  O4C  C5C  positiv
 GQ4  chir_16  C4D  C3D  O4D  C5D  positiv
 GQ4  chir_17  C5A  C4A  O5A  C6A  positiv
 GQ4  chir_18  C5B  O5B  C4B  C6B  negativ
 GQ4  chir_19  C5C  O5C  C4C  C6C  negativ
 GQ4  chir_20  C5D  O5D  C4D  C6D  negativ

