# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 16:30:47 2022
#   Inital geometry file: a 235 line input string
#   Ligand name: a 2 line input string
#   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](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H]3O[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(=O)=O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=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
 EU8  EU8  "[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3-oxidanyl-4,5-disulfooxy-oxan-2-yl]oxymethyl]-3-oxidanyl-4,5-disulfooxy-oxan-2-yl]oxymethyl]-3,5,6-trisulfooxy-oxan-4-yl] hydrogen sulfate"  ligand  90  66  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EU8
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
 EU8  O63   O  OH1    0  -0.728  16.0450  30.1119  23.7898
 EU8  C63   C  CH2    0  -0.228  15.7843  31.3972  24.3086
 EU8  C53   C  CH1    0   0.017  16.4099  31.4489  25.6982
 EU8  C4    C  CH1    0  -0.054  15.7666  30.4170  26.6594
 EU8  O4    O  OC2    0  -0.609  16.5746  29.3016  26.9949
 EU8  C3    C  CH1    0   0.032  15.1939  31.1421  27.8759
 EU8  O3    O  OC2    0  -0.584  14.5927  30.2325  28.7971
 EU8  C2    C  CH1    0  -0.044  14.2713  32.2481  27.3557
 EU8  O2    O  OH1    0  -0.693  13.5818  32.9109  28.3732
 EU8  O53   O  O2     0  -0.521  16.3768  32.7579  26.2303
 EU8  C13   C  CH1    0   0.243  15.1309  33.2888  26.5767
 EU8  O62   O  O2     0  -0.489  15.4728  34.3886  27.3518
 EU8  C62   C  CH2    0  -0.214  14.5804  35.4847  27.3505
 EU8  C52   C  CH1    0  -0.006  15.2083  36.8032  26.9192
 EU8  C41   C  CH1    0  -0.001  15.7267  36.8531  25.4788
 EU8  O41   O  OC2    0  -0.564  15.8204  38.2136  25.0673
 EU8  C31   C  CH1    0  -0.082  17.1251  36.2553  25.3531
 EU8  O31   O  OC2    0  -0.584  17.6351  36.4772  24.0490
 EU8  C21   C  CH1    0  -0.061  18.0645  36.8988  26.3596
 EU8  O21   O  OH1    0  -0.607  19.2994  36.2347  26.2958
 EU8  O52   O  O2     0  -0.386  16.1688  37.2950  27.8362
 EU8  C12   C  CH1    0   0.249  17.4653  36.7674  27.7694
 EU8  O61   O  O2     0  -0.511  18.2408  37.4003  28.7332
 EU8  C61   C  CH2    0  -0.302  18.2805  38.8132  28.7612
 EU8  C51   C  CH1    0   0.026  17.2824  39.4054  29.7638
 EU8  O51   O  O2     0  -0.516  17.2331  38.7035  30.9880
 EU8  C11   C  CH1    0   0.267  18.3602  38.8365  31.8041
 EU8  O6    O  OC2    0  -0.570  18.1295  38.0507  32.9277
 EU8  C42   C  CH1    0   0.005  17.5540  40.9019  29.9561
 EU8  O42   O  OC2    0  -0.595  16.3928  41.5624  30.4288
 EU8  C32   C  CH1    0   0.062  18.7041  41.1203  30.9375
 EU8  O32   O  OC2    0  -0.600  18.8139  42.4983  31.2269
 EU8  C22   C  CH1    0  -0.094  18.5704  40.2941  32.2153
 EU8  O22   O  OC2    0  -0.545  17.4843  40.7626  32.9810
 EU8  O43   O  OS     0  -0.786  20.3640  43.1678  29.4181
 EU8  S     S  S      0   1.511  20.2460  43.2412  30.8766
 EU8  O1    O  OS     0  -0.831  21.2765  42.4785  31.5859
 EU8  O33   O  OS    -1  -0.587  19.9923  44.5777  31.4056
 EU8  S1    S  S      0   1.482  17.7122  41.2458  34.5445
 EU8  O11   O  OS    -1  -0.793  17.6944  40.0276  35.3534
 EU8  O23   O  OS     0  -0.786  18.9993  41.9448  34.5684
 EU8  O34   O  OS     0  -0.600  16.5439  42.1058  34.7220
 EU8  O44   O  OS     0  -0.792  16.2304  34.7217  22.9864
 EU8  S2    S  S      0   1.494  17.6077  35.2283  22.9780
 EU8  O12   O  OS    -1  -0.730  18.5908  34.2632  23.4756
 EU8  O35   O  OS     0  -0.726  17.9941  35.9177  21.7505
 EU8  S3    S  S      0   1.514  14.6017  38.8392  24.1487
 EU8  O13   O  OS     0  -0.730  13.3703  38.5717  24.8992
 EU8  O24   O  OS     0  -0.707  14.9972  40.2430  24.0986
 EU8  O36   O  OS    -1  -0.733  14.6694  38.1407  22.8637
 EU8  O45   O  OS    -1  -0.824  20.4121  37.0931  33.0829
 EU8  S4    S  S      0   1.484  19.0156  36.6562  33.1212
 EU8  O14   O  OS     0  -0.719  18.6345  35.7879  32.0081
 EU8  O37   O  OS     0  -0.574  18.5395  36.2293  34.4318
 EU8  S5    S  S      0   1.469  15.5000  42.3891  29.3178
 EU8  O15   O  OS    -1  -0.701  14.4219  42.8973  30.1599
 EU8  O25   O  OS     0  -0.608  15.0842  41.3950  28.3234
 EU8  O38   O  OS     0  -0.814  16.4008  43.4134  28.7829
 EU8  O46   O  OS    -1  -0.814  13.1369  28.5343  29.6406
 EU8  S6    S  S      0   1.481  13.1244  29.5330  28.5803
 EU8  O26   O  OS     0  -0.736  13.0925  28.9949  27.2202
 EU8  O39   O  OS     0  -0.641  12.1423  30.6161  28.7937
 EU8  S7    S  S      0   1.476  18.1207  29.4152  27.5485
 EU8  O71   O  OS     0  -0.898  18.9460  29.5641  26.3454
 EU8  O72   O  OS     0  -0.538  18.1602  30.5718  28.4468
 EU8  O73   O  OS    -1  -0.695  18.2588  28.1223  28.2119
 EU8  H633  H  HOH1   0   0.445  15.7283  30.0832  22.8828
 EU8  H631  H  HCH2   0   0.272  16.2260  32.1877  23.6926
 EU8  H632  H  HCH2   0   0.276  14.7036  31.5937  24.3667
 EU8  H531  H  HCH1   0   0.326  17.4714  31.2329  25.5808
 EU8  H41   H  HCH1   0   0.225  14.9287  29.9455  26.1420
 EU8  H31   H  HCH1   0   0.280  15.9908  31.5985  28.4657
 EU8  H21   H  HCH1   0   0.266  13.5695  31.8006  26.6342
 EU8  H22   H  HOH1   0   0.440  12.8986  32.2886  28.6828
 EU8  H131  H  HCH1   0   0.246  14.5777  33.6189  25.6820
 EU8  H621  H  HCH2   0   0.229  14.1873  35.6147  28.3617
 EU8  H622  H  HCH2   0   0.266  13.7184  35.3007  26.7008
 EU8  H521  H  HCH1   0   0.242  14.3791  37.5133  26.9734
 EU8  H411  H  HCH1   0   0.238  15.0423  36.2903  24.8360
 EU8  H311  H  HCH1   0   0.307  17.0713  35.1861  25.5750
 EU8  H211  H  HCH1   0   0.194  18.1728  37.9623  26.1033
 EU8  H212  H  HOH1   0   0.469  19.9087  36.6692  26.9005
 EU8  H121  H  HCH1   0   0.229  17.4876  35.7085  28.0551
 EU8  H611  H  HCH2   0   0.290  19.3114  39.0839  29.0038
 EU8  H612  H  HCH2   0   0.219  18.0683  39.2649  27.7871
 EU8  H511  H  HCH1   0   0.315  16.2849  39.3057  29.3398
 EU8  H111  H  HCH1   0   0.223  19.2708  38.5176  31.2743
 EU8  H421  H  HCH1   0   0.209  17.8671  41.3271  28.9945
 EU8  H321  H  HCH1   0   0.260  19.6032  40.7504  30.4283
 EU8  H221  H  HCH1   0   0.273  19.5131  40.3599  32.7684

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
 EU8  O44  S2    deloc   1.467  0.020  1.467
 EU8  O35  S2    deloc   1.460  0.020  1.460
 EU8  O24  S3    deloc   1.459  0.020  1.459
 EU8  S2   O12   deloc   1.465  0.020  1.465
 EU8  S2   O31   single  1.645  0.020  1.645
 EU8  S3   O41   single  1.649  0.020  1.649
 EU8  S3   O13   deloc   1.467  0.020  1.467
 EU8  S3   O36   deloc   1.464  0.020  1.464
 EU8  O31  C31   single  1.418  0.020  1.418
 EU8  O41  C41   single  1.424  0.020  1.424
 EU8  O63  C63   single  1.410  0.020  1.410
 EU8  C31  C41   single  1.526  0.020  1.526
 EU8  C31  C21   single  1.520  0.020  1.520
 EU8  C41  C52   single  1.532  0.020  1.532
 EU8  C63  C53   single  1.525  0.020  1.525
 EU8  O21  C21   single  1.404  0.020  1.404
 EU8  C21  C12   single  1.537  0.020  1.537
 EU8  C52  C62   single  1.523  0.020  1.523
 EU8  C52  O52   single  1.416  0.020  1.416
 EU8  C62  O62   single  1.413  0.020  1.413
 EU8  C53  C4    single  1.550  0.020  1.550
 EU8  C53  O53   single  1.413  0.020  1.413
 EU8  O26  S6    deloc   1.463  0.020  1.463
 EU8  C13  C2    single  1.558  0.020  1.558
 EU8  C13  O53   single  1.398  0.020  1.398
 EU8  C13  O62   single  1.388  0.020  1.388
 EU8  O38  S5    deloc   1.465  0.020  1.465
 EU8  O25  S5    deloc   1.466  0.020  1.466
 EU8  C4   O4    single  1.418  0.020  1.418
 EU8  C4   C3    single  1.528  0.020  1.528
 EU8  O71  S7    deloc   1.467  0.020  1.467
 EU8  C2   O2    single  1.396  0.020  1.396
 EU8  C2   C3    single  1.531  0.020  1.531
 EU8  C12  O52   single  1.401  0.020  1.401
 EU8  C12  O61   single  1.390  0.020  1.390
 EU8  O4   S7    single  1.646  0.020  1.646
 EU8  S5   O15   deloc   1.459  0.020  1.459
 EU8  S5   O42   single  1.648  0.020  1.648
 EU8  O39  S6    deloc   1.478  0.020  1.478
 EU8  O72  S7    deloc   1.465  0.020  1.465
 EU8  S7   O73   deloc   1.460  0.020  1.460
 EU8  C3   O3    single  1.427  0.020  1.427
 EU8  S6   O3    single  1.641  0.020  1.641
 EU8  S6   O46   deloc   1.457  0.020  1.457
 EU8  O61  C61   single  1.414  0.020  1.414
 EU8  C61  C51   single  1.534  0.020  1.534
 EU8  O43  S     deloc   1.465  0.020  1.465
 EU8  O42  C42   single  1.417  0.020  1.417
 EU8  C42  C51   single  1.533  0.020  1.533
 EU8  C42  C32   single  1.528  0.020  1.528
 EU8  C51  O51   single  1.412  0.020  1.412
 EU8  S    O1    deloc   1.465  0.020  1.465
 EU8  S    O32   single  1.651  0.020  1.651
 EU8  S    O33   deloc   1.460  0.020  1.460
 EU8  C32  O32   single  1.412  0.020  1.412
 EU8  C32  C22   single  1.527  0.020  1.527
 EU8  O51  C11   single  1.398  0.020  1.398
 EU8  O14  S4    deloc   1.462  0.020  1.462
 EU8  C11  C22   single  1.529  0.020  1.529
 EU8  C11  O6    single  1.390  0.020  1.390
 EU8  C22  O22   single  1.409  0.020  1.409
 EU8  S4   O6    single  1.663  0.020  1.663
 EU8  S4   O37   deloc   1.458  0.020  1.458
 EU8  S4   O45   deloc   1.464  0.020  1.464
 EU8  O22  S1    single  1.652  0.020  1.652
 EU8  O23  S1    deloc   1.465  0.020  1.465
 EU8  O34  S1    deloc   1.462  0.020  1.462
 EU8  S1   O11   deloc   1.462  0.020  1.462
 EU8  O63  H633  single  0.850  0.020  0.980
 EU8  C63  H631  single  0.970  0.020  1.090
 EU8  C63  H632  single  0.970  0.020  1.090
 EU8  C53  H531  single  0.970  0.020  1.090
 EU8  C4   H41   single  0.970  0.020  1.090
 EU8  C3   H31   single  0.970  0.020  1.090
 EU8  C2   H21   single  0.970  0.020  1.090
 EU8  O2   H22   single  0.850  0.020  0.980
 EU8  C13  H131  single  0.970  0.020  1.090
 EU8  C62  H621  single  0.970  0.020  1.090
 EU8  C62  H622  single  0.970  0.020  1.090
 EU8  C52  H521  single  0.970  0.020  1.090
 EU8  C41  H411  single  0.970  0.020  1.090
 EU8  C31  H311  single  0.970  0.020  1.090
 EU8  C21  H211  single  0.970  0.020  1.090
 EU8  O21  H212  single  0.850  0.020  0.980
 EU8  C12  H121  single  0.970  0.020  1.090
 EU8  C61  H611  single  0.970  0.020  1.090
 EU8  C61  H612  single  0.970  0.020  1.090
 EU8  C51  H511  single  0.970  0.020  1.090
 EU8  C11  H111  single  0.970  0.020  1.090
 EU8  C42  H421  single  0.970  0.020  1.090
 EU8  C32  H321  single  0.970  0.020  1.090
 EU8  C22  H221  single  0.970  0.020  1.090

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
 EU8  H633  O63  C63   108.27  3.000
 EU8  H632  C63  H631  107.27  3.000
 EU8  H632  C63  C53   110.42  3.000
 EU8  H631  C63  C53   108.83  3.000
 EU8  H632  C63  O63   111.34  3.000
 EU8  H631  C63  O63   112.11  3.000
 EU8  C53   C63  O63   106.88  3.000
 EU8  H531  C53  O53   104.30  3.000
 EU8  H531  C53  C4    109.82  3.000
 EU8  O53   C53  C4    111.92  3.000
 EU8  H531  C53  C63   107.15  3.000
 EU8  O53   C53  C63   111.40  3.000
 EU8  C4    C53  C63   111.86  3.000
 EU8  H41   C4   C3    107.14  3.000
 EU8  H41   C4   O4    102.10  3.000
 EU8  C3    C4   O4    113.50  3.000
 EU8  H41   C4   C53   108.19  3.000
 EU8  C3    C4   C53   109.48  3.000
 EU8  O4    C4   C53   115.73  3.000
 EU8  S7    O4   C4    124.09  3.000
 EU8  H31   C3   C2    108.75  3.000
 EU8  H31   C3   O3    103.02  3.000
 EU8  C2    C3   O3    115.20  3.000
 EU8  H31   C3   C4    110.80  3.000
 EU8  O3    C3   C4    111.68  3.000
 EU8  C2    C3   C4    107.35  3.000
 EU8  S6    O3   C3    124.29  3.000
 EU8  H21   C2   C13   107.18  3.000
 EU8  H21   C2   O2    110.83  3.000
 EU8  C13   C2   O2    108.64  3.000
 EU8  H21   C2   C3    108.24  3.000
 EU8  O2    C2   C3    113.12  3.000
 EU8  C13   C2   C3    108.65  3.000
 EU8  H22   O2   C2    105.93  3.000
 EU8  C13   O53  C53   117.77  3.000
 EU8  H131  C13  O62   109.84  3.000
 EU8  H131  C13  O53   111.08  3.000
 EU8  O62   C13  O53   102.70  3.000
 EU8  H131  C13  C2    109.20  3.000
 EU8  O62   C13  C2    112.69  3.000
 EU8  O53   C13  C2    111.22  3.000
 EU8  C62   O62  C13   117.28  3.000
 EU8  H622  C62  H621  106.61  3.000
 EU8  H622  C62  C52   107.58  3.000
 EU8  H621  C62  C52   107.91  3.000
 EU8  H622  C62  O62   111.55  3.000
 EU8  H621  C62  O62   108.57  3.000
 EU8  C52   C62  O62   114.29  3.000
 EU8  H521  C52  O52   104.88  3.000
 EU8  H521  C52  C41   106.39  3.000
 EU8  O52   C52  C41   111.60  3.000
 EU8  H521  C52  C62   103.63  3.000
 EU8  O52   C52  C62   113.39  3.000
 EU8  C41   C52  C62   115.73  3.000
 EU8  H411  C41  C31   108.85  3.000
 EU8  H411  C41  O41   111.26  3.000
 EU8  C31   C41  O41   106.87  3.000
 EU8  H411  C41  C52   108.89  3.000
 EU8  C31   C41  C52   112.02  3.000
 EU8  O41   C41  C52   108.97  3.000
 EU8  S3    O41  C41   118.33  3.000
 EU8  H311  C31  C21   108.07  3.000
 EU8  H311  C31  O31   110.95  3.000
 EU8  C21   C31  O31   108.70  3.000
 EU8  H311  C31  C41   108.74  3.000
 EU8  C21   C31  C41   110.24  3.000
 EU8  O31   C31  C41   110.13  3.000
 EU8  S2    O31  C31   118.29  3.000
 EU8  H211  C21  C12   109.57  3.000
 EU8  H211  C21  O21   111.13  3.000
 EU8  C12   C21  O21   110.13  3.000
 EU8  H211  C21  C31   108.43  3.000
 EU8  C12   C21  C31   109.28  3.000
 EU8  O21   C21  C31   108.26  3.000
 EU8  H212  O21  C21   108.36  3.000
 EU8  C12   O52  C52   117.77  3.000
 EU8  H121  C12  O61   104.34  3.000
 EU8  H121  C12  O52   111.71  3.000
 EU8  O61   C12  O52   108.17  3.000
 EU8  H121  C12  C21   108.26  3.000
 EU8  O61   C12  C21   112.31  3.000
 EU8  O52   C12  C21   111.85  3.000
 EU8  C61   O61  C12   118.99  3.000
 EU8  H612  C61  H611  106.15  3.000
 EU8  H612  C61  C51   107.23  3.000
 EU8  H611  C61  C51   111.91  3.000
 EU8  H612  C61  O61   112.91  3.000
 EU8  H611  C61  O61   106.16  3.000
 EU8  C51   C61  O61   112.37  3.000
 EU8  H511  C51  C42   107.50  3.000
 EU8  H511  C51  O51   105.08  3.000
 EU8  C42   C51  O51   112.50  3.000
 EU8  H511  C51  C61   107.85  3.000
 EU8  O51   C51  C61   113.42  3.000
 EU8  C42   C51  C61   110.10  3.000
 EU8  C11   O51  C51   115.52  3.000
 EU8  H111  C11  C22   106.97  3.000
 EU8  H111  C11  O6    111.25  3.000
 EU8  C22   C11  O6    110.14  3.000
 EU8  H111  C11  O51   111.00  3.000
 EU8  O6    C11  O51   106.52  3.000
 EU8  C22   C11  O51   111.01  3.000
 EU8  S4    O6   C11   118.65  3.000
 EU8  H421  C42  C32   107.03  3.000
 EU8  H421  C42  O42   110.22  3.000
 EU8  C32   C42  O42   109.63  3.000
 EU8  H421  C42  C51   108.60  3.000
 EU8  C32   C42  C51   110.70  3.000
 EU8  O42   C42  C51   110.59  3.000
 EU8  S5    O42  C42   116.94  3.000
 EU8  H321  C32  C22   106.12  3.000
 EU8  H321  C32  O32   111.11  3.000
 EU8  C22   C32  O32   111.29  3.000
 EU8  H321  C32  C42   105.69  3.000
 EU8  C22   C32  C42   113.22  3.000
 EU8  O32   C32  C42   109.25  3.000
 EU8  S     O32  C32   117.58  3.000
 EU8  H221  C22  O22   111.67  3.000
 EU8  H221  C22  C32   108.34  3.000
 EU8  O22   C22  C32   110.01  3.000
 EU8  H221  C22  C11   108.14  3.000
 EU8  O22   C22  C11   110.93  3.000
 EU8  C32   C22  C11   107.62  3.000
 EU8  S1    O22  C22   120.34  3.000
 EU8  O33   S    O1    115.05  3.000
 EU8  O33   S    O43   114.87  3.000
 EU8  O1    S    O43   113.53  3.000
 EU8  O33   S    O32   100.62  3.000
 EU8  O1    S    O32   105.85  3.000
 EU8  O43   S    O32   104.99  3.000
 EU8  O34   S1   O23   114.81  3.000
 EU8  O34   S1   O11   114.41  3.000
 EU8  O23   S1   O11   113.53  3.000
 EU8  O11   S1   O22   106.15  3.000
 EU8  O34   S1   O22   100.18  3.000
 EU8  O23   S1   O22   106.03  3.000
 EU8  O35   S2   O12   114.78  3.000
 EU8  O12   S2   O44   113.61  3.000
 EU8  O35   S2   O44   114.59  3.000
 EU8  O12   S2   O31   105.53  3.000
 EU8  O35   S2   O31   100.63  3.000
 EU8  O44   S2   O31   105.89  3.000
 EU8  O36   S3   O24   114.60  3.000
 EU8  O36   S3   O13   113.63  3.000
 EU8  O24   S3   O13   114.87  3.000
 EU8  O36   S3   O41   105.88  3.000
 EU8  O13   S3   O41   105.44  3.000
 EU8  O24   S3   O41   100.59  3.000
 EU8  O37   S4   O14   115.16  3.000
 EU8  O37   S4   O45   114.99  3.000
 EU8  O14   S4   O45   113.95  3.000
 EU8  O45   S4   O6    104.77  3.000
 EU8  O37   S4   O6    100.14  3.000
 EU8  O14   S4   O6    105.69  3.000
 EU8  O38   S5   O25   113.62  3.000
 EU8  O25   S5   O15   114.70  3.000
 EU8  O38   S5   O15   114.93  3.000
 EU8  O15   S5   O42   100.72  3.000
 EU8  O25   S5   O42   105.71  3.000
 EU8  O38   S5   O42   105.29  3.000
 EU8  O39   S6   O26   112.92  3.000
 EU8  O39   S6   O46   113.78  3.000
 EU8  O26   S6   O46   115.14  3.000
 EU8  O46   S6   O3    100.86  3.000
 EU8  O39   S6   O3    105.26  3.000
 EU8  O26   S6   O3    107.40  3.000
 EU8  O73   S7   O72   114.71  3.000
 EU8  O73   S7   O71   114.17  3.000
 EU8  O72   S7   O71   114.06  3.000
 EU8  O73   S7   O4    100.40  3.000
 EU8  O72   S7   O4    106.63  3.000
 EU8  O71   S7   O4    105.05  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
 EU8  Var_01  C52   C62  O62  C13  -122.97  30.0  3
 EU8  Var_02  C51   C61  O61  C12    95.79  30.0  3
 EU8  Var_03  O71   S7   O4   C4    -82.90  30.0  3
 EU8  Var_04  O72   S7   O4   C4     38.49  30.0  3
 EU8  Var_05  O73   S7   O4   C4    158.38  30.0  3
 EU8  Var_06  O26   S6   O3   C3     48.26  30.0  2
 EU8  Var_07  O39   S6   O3   C3    -72.31  30.0  2
 EU8  Var_08  O46   S6   O3   C3    169.15  30.0  2
 EU8  Var_09  O24   S3   O41  C41   173.30  30.0  3
 EU8  Var_10  O13   S3   O41  C41    53.59  30.0  3
 EU8  Var_11  O36   S3   O41  C41   -67.13  30.0  3
 EU8  Var_12  O44   S2   O31  C31    51.55  30.0  2
 EU8  Var_13  O35   S2   O31  C31   171.13  30.0  2
 EU8  Var_14  O12   S2   O31  C31   -69.21  30.0  2
 EU8  Var_15  O14   S4   O6   C11   -64.33  30.0  2
 EU8  Var_16  O37   S4   O6   C11   175.74  30.0  2
 EU8  Var_17  O45   S4   O6   C11    56.34  30.0  2
 EU8  Var_18  O38   S5   O42  C42   -60.82  30.0  3
 EU8  Var_19  O25   S5   O42  C42    59.74  30.0  3
 EU8  Var_20  O15   S5   O42  C42   179.41  30.0  3
 EU8  Var_21  O43   S    O32  C32    64.67  30.0  3
 EU8  Var_22  O1    S    O32  C32   -55.70  30.0  3
 EU8  Var_23  O33   S    O32  C32  -175.77  30.0  3
 EU8  Var_24  O23   S1   O22  C22    38.49  30.0  3
 EU8  Var_25  O34   S1   O22  C22   158.17  30.0  3
 EU8  Var_26  O11   S1   O22  C22   -82.55  30.0  3
 EU8  Var_27  H621  C62  O62  C13   116.53  30.0  3
 EU8  Var_28  H622  C62  O62  C13    -0.65  30.0  3
 EU8  Var_29  H611  C61  O61  C12  -141.57  30.0  3
 EU8  Var_30  H612  C61  O61  C12   -25.66  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
 EU8  chir_01  C53  C63  C4   O53  positiv
 EU8  chir_02  C4   O4   C53  C3   positiv
 EU8  chir_03  C3   O3   C4   C2   negativ
 EU8  chir_04  C2   O2   C3   C13  positiv
 EU8  chir_05  C13  O62  O53  C2   negativ
 EU8  chir_06  C52  O52  C41  C62  negativ
 EU8  chir_07  C41  O41  C31  C52  negativ
 EU8  chir_08  C31  O31  C21  C41  negativ
 EU8  chir_09  C21  O21  C31  C12  negativ
 EU8  chir_10  C12  O52  O61  C21  positiv
 EU8  chir_11  C51  O51  C42  C61  negativ
 EU8  chir_12  C11  O51  O6   C22  positiv
 EU8  chir_13  C42  O42  C32  C51  negativ
 EU8  chir_14  C32  O32  C42  C22  positiv
 EU8  chir_15  C22  O22  C32  C11  positiv

