# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct  4 02:12:32 2022
#   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  91  49  .  2023-02-15  2023-02-16
;
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   1.656  47.5360  -10.3921  19.3291
 GQ4  C1A   C  CH1   0   0.218  47.0763   -4.9453  19.7864
 GQ4  O1A   O  OH1   0  -0.655  47.1271   -4.6412  18.4376
 GQ4  C1B   C  CH1   0   0.250  42.9346   -9.1978  19.3819
 GQ4  C1C   C  CH1   0   0.258  41.7112  -13.1689  15.9073
 GQ4  C1D   C  CH1   0   0.258  39.0507  -13.3604  20.6902
 GQ4  O1D   O  O2    0  -0.501  38.7917  -14.1715  19.5867
 GQ4  O1S   O  OS    0  -0.624  47.0376  -11.3355  18.3638
 GQ4  C2A   C  CH1   0  -0.006  48.3363   -5.7225  20.1658
 GQ4  O2A   O  OH1   0  -0.661  49.5194   -5.0530  19.8260
 GQ4  C2B   C  CH1   0  -0.001  42.5819  -10.1533  20.5195
 GQ4  O2B   O  OH1   0  -0.664  42.8034   -9.4792  21.7313
 GQ4  C2C   C  CH1   0   0.011  40.6700  -13.2102  14.7902
 GQ4  O2C   O  OH1   0  -0.663  41.1001  -12.3508  13.7691
 GQ4  C2D   C  CH1   0   0.003  37.9083  -13.5159  21.6914
 GQ4  O2D   O  OH1   0  -0.663  37.7399  -14.8815  21.9608
 GQ4  O2S   O  OS    0  -0.632  47.2716  -10.5897  20.7338
 GQ4  C3A   C  CH1   0   0.025  48.3438   -7.0619  19.4442
 GQ4  O3A   O  OH1   0  -0.698  49.4340   -7.8569  19.8987
 GQ4  C3B   C  CH1   0  -0.013  43.3943  -11.4341  20.4022
 GQ4  O3B   O  OH1   0  -0.670  42.9318  -12.3145  21.4027
 GQ4  C3C   C  CH1   0  -0.011  39.2857  -12.8553  15.3166
 GQ4  O3C   O  OH1   0  -0.670  38.3829  -13.0324  14.2503
 GQ4  C3D   C  CH1   0  -0.003  36.6409  -12.8546  21.1656
 GQ4  O3D   O  OH1   0  -0.669  35.6639  -12.9586  22.1729
 GQ4  O3S   O  OS    0  -0.731  49.0759  -10.2553  19.0704
 GQ4  C4A   C  CH1   0  -0.036  47.0600   -7.8190  19.7458
 GQ4  O4A   O  OC2   0  -0.582  46.9794   -8.9675  18.8733
 GQ4  C4B   C  CH1   0  -0.029  43.2295  -12.0328  19.0076
 GQ4  O4B   O  OH1   0  -0.662  44.0327  -13.1775  18.8378
 GQ4  C4C   C  CH1   0   0.033  38.9503  -13.7395  16.5127
 GQ4  O4C   O  OH1   0  -0.664  37.6763  -13.3479  16.9639
 GQ4  C4D   C  CH1   0   0.003  36.9318  -11.4021  20.8048
 GQ4  O4D   O  OH1   0  -0.669  35.7532  -10.8643  20.2473
 GQ4  C5A   C  CH1   0   0.012  45.8166   -6.9600  19.4786
 GQ4  O5A   O  O2    0  -0.502  45.9522   -5.7164  20.1340
 GQ4  C5B   C  CH1   0  -0.024  43.5165  -10.9811  17.9343
 GQ4  C5C   C  CH1   0  -0.033  40.0535  -13.5813  17.5646
 GQ4  C5D   C  CH1   0  -0.037  38.0991  -11.3449  19.8158
 GQ4  O5D   O  O2    0  -0.496  39.2282  -12.0153  20.3617
 GQ4  C6A   C  CH2   0  -0.170  44.5382   -7.5477  20.0658
 GQ4  C6B   C  CH2   0  -0.196  43.2675  -11.4492  16.5156
 GQ4  O6B   O  O2    0  -0.499  44.2669   -8.7804  19.4565
 GQ4  C6C   C  CH2   0  -0.224  39.9018  -14.4972  18.7768
 GQ4  O6C   O  O2    0  -0.496  41.9354  -11.8491  16.2804
 GQ4  C6D   C  CH2   0  -0.161  38.5269   -9.9260  19.5126
 GQ4  O6D   O  OH1   0  -0.661  39.4844   -9.9507  18.4811
 GQ4  O5B   O  O2    0  -0.494  42.7333   -9.8177  18.1551
 GQ4  O5C   O  O2    0  -0.503  41.2932  -13.9594  16.9821
 GQ4  H1A   H  HCH1  0   0.249  46.9923   -4.0444  20.4050
 GQ4  H1B   H  HCH1  0   0.243  42.2603   -8.3305  19.4040
 GQ4  H1C   H  HCH1  0   0.242  42.6397  -13.6321  15.5525
 GQ4  H1D   H  HCH1  0   0.238  39.9976  -13.6606  21.1577
 GQ4  H2A   H  HCH1  0   0.246  48.2801   -5.9159  21.2455
 GQ4  HO2A  H  HOH1  0   0.464  49.7256   -4.4129  20.5145
 GQ4  H2B   H  HCH1  0   0.225  41.5192  -10.4095  20.4008
 GQ4  HO2B  H  HOH1  0   0.453  42.5892  -10.0793  22.4531
 GQ4  H2C   H  HCH1  0   0.219  40.6331  -14.2527  14.4381
 GQ4  HO2C  H  HOH1  0   0.451  40.5125  -12.4657  13.0157
 GQ4  H2D   H  HCH1  0   0.224  38.2187  -12.9701  22.5954
 GQ4  HO2D  H  HOH1  0   0.452  37.1246  -14.9675  22.6956
 GQ4  H3A   H  HCH1  0   0.263  48.4226   -6.9011  18.3620
 GQ4  HO3A  H  HOH1  0   0.486  50.2622   -7.3991  19.7013
 GQ4  H3B   H  HCH1  0   0.209  44.4572  -11.1941  20.5617
 GQ4  HO3B  H  HOH1  0   0.452  43.5102  -13.0836  21.4236
 GQ4  H3C   H  HCH1  0   0.211  39.2875  -11.8084  15.6581
 GQ4  HO3C  H  HOH1  0   0.452  37.5179  -12.7142  14.5275
 GQ4  H3D   H  HCH1  0   0.214  36.3155  -13.3782  20.2530
 GQ4  HO3D  H  HOH1  0   0.450  34.8388  -12.6012  21.8287
 GQ4  H4A   H  HCH1  0   0.286  47.0571   -8.1378  20.7944
 GQ4  H4B   H  HCH1  0   0.255  42.1940  -12.3702  18.9142
 GQ4  HO4B  H  HOH1  0   0.439  44.9598  -12.9113  18.8794
 GQ4  H4C   H  HCH1  0   0.210  38.9421  -14.7916  16.1843
 GQ4  HO4C  H  HOH1  0   0.457  37.4059  -13.9195  17.6899
 GQ4  H4D   H  HCH1  0   0.220  37.2176  -10.8662  21.7221
 GQ4  HO4D  H  HOH1  0   0.459  35.7043   -9.9263  20.4501
 GQ4  H5A   H  HCH1  0   0.247  45.6975   -6.8301  18.3954
 GQ4  H5B   H  HCH1  0   0.229  44.5837  -10.7265  17.9696
 GQ4  H5C   H  HCH1  0   0.243  40.0862  -12.5382  17.9019
 GQ4  H5D   H  HCH1  0   0.231  37.7886  -11.8218  18.8784
 GQ4  H6A   H  HCH2  0   0.221  44.6559   -7.6530  21.1494
 GQ4  H6AA  H  HCH2  0   0.232  43.7248   -6.8325  19.8881
 GQ4  H6B   H  HCH2  0   0.240  43.5050  -10.6255  15.8346
 GQ4  H6BA  H  HCH2  0   0.225  43.9730  -12.2558  16.2931
 GQ4  H6C   H  HCH2  0   0.237  40.8304  -14.4652  19.3605
 GQ4  H6CA  H  HCH2  0   0.241  39.7635  -15.5292  18.4399
 GQ4  H6D   H  HCH2  0   0.206  37.6422   -9.3497  19.2149
 GQ4  H6DA  H  HCH2  0   0.201  38.9210   -9.4656  20.4286
 GQ4  HO6D  H  HOH1  0   0.458  39.8513   -9.0683  18.3787
 GQ4  HO1   H  HOH1  0   0.466  46.4557   -3.9814  18.2313
 GQ4  HS3   H  H     0   0.504  49.4131   -9.3609  19.4079

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   double  1.439  0.020  1.439
 GQ4  SA   O2S   double  1.443  0.020  1.443
 GQ4  SA   O3S   single  1.568  0.020  1.568
 GQ4  SA   O4A   single  1.596  0.020  1.596
 GQ4  C1A  O1A   single  1.384  0.020  1.384
 GQ4  C1A  C2A   single  1.528  0.020  1.528
 GQ4  C1A  O5A   single  1.407  0.020  1.407
 GQ4  C1B  C2B   single  1.527  0.020  1.527
 GQ4  C1B  O6B   single  1.398  0.020  1.398
 GQ4  C1B  O5B   single  1.389  0.020  1.389
 GQ4  C1C  C2C   single  1.528  0.020  1.528
 GQ4  C1C  O6C   single  1.390  0.020  1.390
 GQ4  C1C  O5C   single  1.398  0.020  1.398
 GQ4  C1D  O1D   single  1.394  0.020  1.394
 GQ4  C1D  C2D   single  1.527  0.020  1.527
 GQ4  C1D  O5D   single  1.396  0.020  1.396
 GQ4  O1D  C6C   single  1.412  0.020  1.412
 GQ4  C2A  O2A   single  1.401  0.020  1.401
 GQ4  C2A  C3A   single  1.521  0.020  1.521
 GQ4  C2B  O2B   single  1.404  0.020  1.404
 GQ4  C2B  C3B   single  1.521  0.020  1.521
 GQ4  C2C  O2C   single  1.402  0.020  1.402
 GQ4  C2C  C3C   single  1.523  0.020  1.523
 GQ4  C2D  O2D   single  1.402  0.020  1.402
 GQ4  C2D  C3D   single  1.523  0.020  1.523
 GQ4  C3A  O3A   single  1.424  0.020  1.424
 GQ4  C3A  C4A   single  1.521  0.020  1.521
 GQ4  C3B  O3B   single  1.411  0.020  1.411
 GQ4  C3B  C4B   single  1.527  0.020  1.527
 GQ4  C3C  O3C   single  1.408  0.020  1.408
 GQ4  C3C  C4C   single  1.525  0.020  1.525
 GQ4  C3D  O3D   single  1.407  0.020  1.407
 GQ4  C3D  C4D   single  1.525  0.020  1.525
 GQ4  C4A  O4A   single  1.445  0.020  1.445
 GQ4  C4A  C5A   single  1.535  0.020  1.535
 GQ4  C4B  O4B   single  1.409  0.020  1.409
 GQ4  C4B  C5B   single  1.530  0.020  1.530
 GQ4  C4C  O4C   single  1.407  0.020  1.407
 GQ4  C4C  C5C   single  1.533  0.020  1.533
 GQ4  C4D  O4D   single  1.410  0.020  1.410
 GQ4  C4D  C5D   single  1.531  0.020  1.531
 GQ4  C5A  O5A   single  1.412  0.020  1.412
 GQ4  C5A  C6A   single  1.525  0.020  1.525
 GQ4  C5B  C6B   single  1.515  0.020  1.515
 GQ4  C5B  O5B   single  1.420  0.020  1.420
 GQ4  C5C  C6C   single  1.527  0.020  1.527
 GQ4  C5C  O5C   single  1.421  0.020  1.421
 GQ4  C5D  O5D   single  1.422  0.020  1.422
 GQ4  C5D  C6D   single  1.513  0.020  1.513
 GQ4  C6A  O6B   single  1.402  0.020  1.402
 GQ4  C6B  O6C   single  1.411  0.020  1.411
 GQ4  C6D  O6D   single  1.408  0.020  1.408
 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
 GQ4  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
 GQ4  O4A   SA   O3S  102.56  3.000
 GQ4  O4A   SA   O2S  109.66  3.000
 GQ4  O3S   SA   O2S  110.65  3.000
 GQ4  O4A   SA   O1S  105.83  3.000
 GQ4  O3S   SA   O1S  106.66  3.000
 GQ4  O2S   SA   O1S  119.99  3.000
 GQ4  H1A   C1A  O5A  104.47  3.000
 GQ4  H1A   C1A  C2A  109.94  3.000
 GQ4  O5A   C1A  C2A  108.58  3.000
 GQ4  H1A   C1A  O1A  111.87  3.000
 GQ4  O5A   C1A  O1A  113.00  3.000
 GQ4  C2A   C1A  O1A  108.88  3.000
 GQ4  HO1   O1A  C1A  109.49  3.000
 GQ4  H1B   C1B  O5B  106.32  3.000
 GQ4  H1B   C1B  O6B  110.37  3.000
 GQ4  O5B   C1B  O6B  108.57  3.000
 GQ4  H1B   C1B  C2B  109.70  3.000
 GQ4  O5B   C1B  C2B  110.20  3.000
 GQ4  O6B   C1B  C2B  111.55  3.000
 GQ4  H1C   C1C  O5C  105.25  3.000
 GQ4  H1C   C1C  O6C  110.58  3.000
 GQ4  O5C   C1C  O6C  112.26  3.000
 GQ4  H1C   C1C  C2C  109.21  3.000
 GQ4  O5C   C1C  C2C  110.06  3.000
 GQ4  O6C   C1C  C2C  109.38  3.000
 GQ4  H1D   C1D  O5D  104.71  3.000
 GQ4  H1D   C1D  C2D  109.77  3.000
 GQ4  O5D   C1D  C2D  110.34  3.000
 GQ4  H1D   C1D  O1D  109.77  3.000
 GQ4  O5D   C1D  O1D  113.45  3.000
 GQ4  C2D   C1D  O1D  108.71  3.000
 GQ4  C6C   O1D  C1D  116.24  3.000
 GQ4  H2A   C2A  C3A  108.15  3.000
 GQ4  H2A   C2A  O2A  111.46  3.000
 GQ4  C3A   C2A  O2A  107.55  3.000
 GQ4  H2A   C2A  C1A  106.94  3.000
 GQ4  C3A   C2A  C1A  109.51  3.000
 GQ4  O2A   C2A  C1A  113.13  3.000
 GQ4  HO2A  O2A  C2A  108.98  3.000
 GQ4  H2B   C2B  C3B  108.16  3.000
 GQ4  H2B   C2B  O2B  110.95  3.000
 GQ4  C3B   C2B  O2B  112.74  3.000
 GQ4  H2B   C2B  C1B  106.78  3.000
 GQ4  C3B   C2B  C1B  110.24  3.000
 GQ4  O2B   C2B  C1B  107.82  3.000
 GQ4  HO2B  O2B  C2B  108.21  3.000
 GQ4  H2C   C2C  C3C  107.50  3.000
 GQ4  H2C   C2C  O2C  110.96  3.000
 GQ4  C3C   C2C  O2C  112.81  3.000
 GQ4  H2C   C2C  C1C  106.39  3.000
 GQ4  C3C   C2C  C1C  111.13  3.000
 GQ4  O2C   C2C  C1C  107.87  3.000
 GQ4  HO2C  O2C  C2C  108.04  3.000
 GQ4  H2D   C2D  C3D  107.63  3.000
 GQ4  H2D   C2D  O2D  111.04  3.000
 GQ4  C3D   C2D  O2D  112.91  3.000
 GQ4  H2D   C2D  C1D  106.08  3.000
 GQ4  C3D   C2D  C1D  110.61  3.000
 GQ4  O2D   C2D  C1D  108.36  3.000
 GQ4  HO2D  O2D  C2D  108.10  3.000
 GQ4  H3A   C3A  C4A  109.23  3.000
 GQ4  H3A   C3A  O3A  109.98  3.000
 GQ4  C4A   C3A  O3A  107.77  3.000
 GQ4  H3A   C3A  C2A  109.83  3.000
 GQ4  C4A   C3A  C2A  109.88  3.000
 GQ4  O3A   C3A  C2A  110.12  3.000
 GQ4  HO3A  O3A  C3A  109.05  3.000
 GQ4  H3B   C3B  C4B  108.78  3.000
 GQ4  H3B   C3B  O3B  110.47  3.000
 GQ4  C4B   C3B  O3B  111.58  3.000
 GQ4  H3B   C3B  C2B  108.71  3.000
 GQ4  C4B   C3B  C2B  110.06  3.000
 GQ4  O3B   C3B  C2B  107.20  3.000
 GQ4  HO3B  O3B  C3B  108.49  3.000
 GQ4  H3C   C3C  C4C  107.96  3.000
 GQ4  H3C   C3C  O3C  110.82  3.000
 GQ4  C4C   C3C  O3C  112.34  3.000
 GQ4  H3C   C3C  C2C  109.10  3.000
 GQ4  C4C   C3C  C2C  109.63  3.000
 GQ4  O3C   C3C  C2C  106.96  3.000
 GQ4  HO3C  O3C  C3C  108.45  3.000
 GQ4  H3D   C3D  C4D  108.26  3.000
 GQ4  H3D   C3D  O3D  110.67  3.000
 GQ4  C4D   C3D  O3D  111.85  3.000
 GQ4  H3D   C3D  C2D  109.00  3.000
 GQ4  C4D   C3D  C2D  109.66  3.000
 GQ4  O3D   C3D  C2D  107.37  3.000
 GQ4  HO3D  O3D  C3D  108.15  3.000
 GQ4  HS3   O3S  SA   110.42  3.000
 GQ4  H4A   C4A  C5A  109.10  3.000
 GQ4  H4A   C4A  O4A  110.27  3.000
 GQ4  C5A   C4A  O4A  107.13  3.000
 GQ4  H4A   C4A  C3A  109.68  3.000
 GQ4  C5A   C4A  C3A  111.77  3.000
 GQ4  O4A   C4A  C3A  108.86  3.000
 GQ4  C4A   O4A  SA   121.18  3.000
 GQ4  H4B   C4B  C5B  109.27  3.000
 GQ4  H4B   C4B  O4B  106.20  3.000
 GQ4  C5B   C4B  O4B  111.54  3.000
 GQ4  H4B   C4B  C3B  107.54  3.000
 GQ4  C5B   C4B  C3B  110.56  3.000
 GQ4  O4B   C4B  C3B  111.55  3.000
 GQ4  HO4B  O4B  C4B  108.56  3.000
 GQ4  H4C   C4C  C5C  107.96  3.000
 GQ4  H4C   C4C  O4C  110.76  3.000
 GQ4  C5C   C4C  O4C  113.76  3.000
 GQ4  H4C   C4C  C3C  108.75  3.000
 GQ4  C5C   C4C  C3C  108.68  3.000
 GQ4  O4C   C4C  C3C  106.82  3.000
 GQ4  HO4C  O4C  C4C  109.32  3.000
 GQ4  H4D   C4D  C5D  108.81  3.000
 GQ4  H4D   C4D  O4D  111.16  3.000
 GQ4  C5D   C4D  O4D  111.56  3.000
 GQ4  H4D   C4D  C3D  108.45  3.000
 GQ4  C5D   C4D  C3D  109.50  3.000
 GQ4  O4D   C4D  C3D  107.29  3.000
 GQ4  HO4D  O4D  C4D  109.35  3.000
 GQ4  H5A   C5A  C6A  109.56  3.000
 GQ4  H5A   C5A  O5A  111.36  3.000
 GQ4  C6A   C5A  O5A  103.96  3.000
 GQ4  H5A   C5A  C4A  109.03  3.000
 GQ4  C6A   C5A  C4A  113.36  3.000
 GQ4  O5A   C5A  C4A  109.53  3.000
 GQ4  C5A   O5A  C1A  116.41  3.000
 GQ4  H5B   C5B  O5B  109.95  3.000
 GQ4  H5B   C5B  C6B  105.17  3.000
 GQ4  O5B   C5B  C6B  107.96  3.000
 GQ4  H5B   C5B  C4B  108.62  3.000
 GQ4  O5B   C5B  C4B  110.53  3.000
 GQ4  C6B   C5B  C4B  114.45  3.000
 GQ4  H5C   C5C  O5C  110.68  3.000
 GQ4  H5C   C5C  C6C  109.23  3.000
 GQ4  O5C   C5C  C6C  104.62  3.000
 GQ4  H5C   C5C  C4C  109.31  3.000
 GQ4  O5C   C5C  C4C  108.62  3.000
 GQ4  C6C   C5C  C4C  114.30  3.000
 GQ4  H5D   C5D  C6D  108.46  3.000
 GQ4  H5D   C5D  O5D  110.36  3.000
 GQ4  C6D   C5D  O5D  107.13  3.000
 GQ4  H5D   C5D  C4D  108.67  3.000
 GQ4  C6D   C5D  C4D  112.34  3.000
 GQ4  O5D   C5D  C4D  109.87  3.000
 GQ4  C5D   O5D  C1D  116.33  3.000
 GQ4  H6AA  C6A  H6A  107.61  3.000
 GQ4  H6AA  C6A  O6B  111.06  3.000
 GQ4  H6A   C6A  O6B  111.50  3.000
 GQ4  H6AA  C6A  C5A  107.93  3.000
 GQ4  H6A   C6A  C5A  109.15  3.000
 GQ4  O6B   C6A  C5A  109.51  3.000
 GQ4  H6BA  C6B  H6B  106.75  3.000
 GQ4  H6BA  C6B  O6C  111.47  3.000
 GQ4  H6B   C6B  O6C  108.33  3.000
 GQ4  H6BA  C6B  C5B  108.19  3.000
 GQ4  H6B   C6B  C5B  108.32  3.000
 GQ4  O6C   C6B  C5B  113.52  3.000
 GQ4  C6A   O6B  C1B  118.05  3.000
 GQ4  H6CA  C6C  H6C  107.35  3.000
 GQ4  H6CA  C6C  C5C  109.50  3.000
 GQ4  H6C   C6C  C5C  108.71  3.000
 GQ4  H6CA  C6C  O1D  107.14  3.000
 GQ4  H6C   C6C  O1D  110.70  3.000
 GQ4  C5C   C6C  O1D  113.27  3.000
 GQ4  C6B   O6C  C1C  117.79  3.000
 GQ4  H6DA  C6D  H6D  107.19  3.000
 GQ4  H6DA  C6D  O6D  111.99  3.000
 GQ4  H6D   C6D  O6D  111.03  3.000
 GQ4  H6DA  C6D  C5D  109.12  3.000
 GQ4  H6D   C6D  C5D  108.61  3.000
 GQ4  O6D   C6D  C5D  108.83  3.000
 GQ4  HO6D  O6D  C6D  108.76  3.000
 GQ4  C5B   O5B  C1B  115.03  3.000
 GQ4  C5C   O5C  C1C  115.18  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  -152.30  30.0  2
 GQ4  Var_02  C5B   C6B  O6C  C1C  -118.37  30.0  1
 GQ4  Var_03  C5C   C6C  O1D  C1D   -96.02  30.0  3
 GQ4  Var_04  C4A   O4A  SA   O1S   167.82  30.0  3
 GQ4  Var_05  C4A   O4A  SA   O2S    37.05  30.0  3
 GQ4  Var_06  C4A   O4A  SA   O3S   -80.55  30.0  3
 GQ4  Var_07  H6A   C6A  O6B  C1B    86.80  30.0  2
 GQ4  Var_08  H6AA  C6A  O6B  C1B   -33.19  30.0  2
 GQ4  Var_09  H6B   C6B  O6C  C1C   121.27  30.0  1
 GQ4  Var_10  H6BA  C6B  O6C  C1C     4.11  30.0  1
 GQ4  Var_11  H6C   C6C  O1D  C1D    26.38  30.0  3
 GQ4  Var_12  H6CA  C6C  O1D  C1D   143.13  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  C2C  O3C  C4C  negativ
 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

