# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 01:31:11 2022
#   Inital geometry file: a 337 line input string
#   Ligand name: (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]propane-1,2-diyl dioctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
#
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
 DGD  DGD  '(2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]propane-1,2-diyl dioctadecanoate'  saccharide  162  66  .  2013-04-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DGD
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
 DGD  C1A   C  C     0   0.603  78.8144  68.3130  18.9644
 DGD  C2A   C  CH2   0  -0.595  79.7745  69.4149  19.3188
 DGD  C3A   C  CH2   0  -0.433  79.3065  70.7975  18.8958
 DGD  C4A   C  CH2   0  -0.435  78.1538  71.3318  19.7376
 DGD  C5A   C  CH2   0  -0.434  77.8196  72.7746  19.3814
 DGD  C6A   C  CH2   0  -0.421  76.6961  73.4056  20.1973
 DGD  C7A   C  CH2   0  -0.443  76.9890  73.5099  21.6914
 DGD  C8A   C  CH2   0  -0.429  75.9345  74.2884  22.4796
 DGD  C9A   C  CH2   0  -0.434  75.8246  75.7694  22.1216
 DGD  CAA   C  CH2   0  -0.435  77.0380  76.6040  22.5266
 DGD  CBA   C  CH2   0  -0.431  77.0359  78.0060  21.9146
 DGD  CCA   C  CH2   0  -0.427  77.3753  78.0277  20.4234
 DGD  CDA   C  CH2   0  -0.436  78.8428  77.7188  20.1403
 DGD  CEA   C  CH2   0  -0.434  79.1913  77.5981  18.6599
 DGD  CFA   C  CH2   0  -0.450  78.5993  76.3627  17.9897
 DGD  CGA   C  CH2   0  -0.432  79.1865  76.0673  16.6117
 DGD  CHA   C  CH2   0  -0.430  79.0202  77.1845  15.5843
 DGD  CIA   C  CH3   0  -0.665  77.5681  77.5608  15.3220
 DGD  O1A   O  O     0  -0.442  77.9997  68.3579  18.0787
 DGD  C1B   C  C     0   0.600  77.7119  66.4857  22.7722
 DGD  C2B   C  CH2   0  -0.592  76.5559  66.9458  23.6182
 DGD  C3B   C  CH2   0  -0.424  76.9274  67.8533  24.7797
 DGD  C4B   C  CH2   0  -0.419  77.2953  69.2783  24.3807
 DGD  C5B   C  CH2   0  -0.424  77.4864  70.1681  25.6056
 DGD  C6B   C  CH2   0  -0.436  77.6835  71.6484  25.2937
 DGD  C7B   C  CH2   0  -0.438  78.9617  72.0028  24.5382
 DGD  C8B   C  CH2   0  -0.424  80.2357  71.6426  25.3035
 DGD  C9B   C  CH2   0  -0.433  81.5278  72.2989  24.8035
 DGD  CAB   C  CH2   0  -0.428  82.2498  71.5939  23.6561
 DGD  CBB   C  CH2   0  -0.437  81.4746  71.4588  22.3483
 DGD  CCB   C  CH2   0  -0.461  80.9579  72.7687  21.7655
 DGD  CDB   C  CH2   0  -0.406  82.0308  73.7497  21.3125
 DGD  CEB   C  CH2   0  -0.436  81.4174  75.0536  20.8142
 DGD  CFB   C  CH2   0  -0.430  82.4151  76.0599  20.2477
 DGD  CGB   C  CH2   0  -0.431  83.0042  75.6398  18.9051
 DGD  CHB   C  CH2   0  -0.422  83.9413  76.6725  18.2825
 DGD  CIB   C  CH3   0  -0.668  83.2403  77.9418  17.8135
 DGD  O1B   O  O     0  -0.441  78.8719  66.5353  23.0880
 DGD  O1G   O  O2    0  -0.459  79.0088  67.2398  19.7296
 DGD  C1G   C  CH2   0  -0.171  78.2675  66.0555  19.4562
 DGD  C2G   C  CH1   0  -0.075  78.1546  65.2752  20.7462
 DGD  O2G   O  O2    0  -0.465  77.2691  65.9676  21.6252
 DGD  C3G   C  CH2   0  -0.186  77.5537  63.9024  20.4819
 DGD  O3G   O  O2    0  -0.490  77.3022  63.1983  21.6770
 DGD  C1D   C  CH1   0   0.310  78.3845  62.5557  22.2436
 DGD  C2D   C  CH1   0   0.003  78.0423  62.1956  23.6837
 DGD  O2D   O  OH1   0  -0.667  77.8488  63.3899  24.3966
 DGD  C3D   C  CH1   0  -0.006  79.1980  61.3811  24.2549
 DGD  O3D   O  OH1   0  -0.667  78.8649  61.0543  25.5812
 DGD  C4D   C  CH1   0  -0.016  79.5068  60.1568  23.3924
 DGD  O4D   O  OH1   0  -0.695  78.4608  59.2272  23.4804
 DGD  C5D   C  CH1   0  -0.024  79.7340  60.6398  21.9556
 DGD  O5D   O  O2    0  -0.503  80.8107  58.5807  21.4665
 DGD  C6D   C  CH2   0  -0.179  79.8790  59.5037  20.9541
 DGD  O6D   O  O2    0  -0.499  78.6272  61.3927  21.5004
 DGD  C1E   C  CH1   0   0.261  80.7083  57.2658  21.0187
 DGD  C2E   C  CH1   0   0.031  80.8255  56.3279  22.2211
 DGD  O2E   O  OH1   0  -0.682  79.8610  56.7207  23.1713
 DGD  C3E   C  CH1   0  -0.000  82.2399  56.3549  22.7823
 DGD  O3E   O  OH1   0  -0.667  82.2832  55.4425  23.8506
 DGD  C4E   C  CH1   0  -0.034  83.2397  56.0283  21.6700
 DGD  O4E   O  OH1   0  -0.668  83.0578  54.6886  21.2769
 DGD  C5E   C  CH1   0  -0.011  83.0176  57.0147  20.5206
 DGD  O6E   O  O2    0  -0.492  81.6737  56.9665  20.0609
 DGD  C6E   C  CH2   0  -0.168  83.9197  56.7354  19.3382
 DGD  O5E   O  OH1   0  -0.664  83.8053  57.7918  18.4153
 DGD  HA21  H  HCH2  0   0.267  79.9901  69.3898  20.3896
 DGD  HA22  H  HCH2  0   0.288  80.7188  69.1684  18.8199
 DGD  HA31  H  HCH2  0   0.234  80.1557  71.4806  18.9837
 DGD  HA32  H  HCH2  0   0.230  79.0327  70.7967  17.8380
 DGD  HA41  H  HCH2  0   0.225  77.2645  70.7066  19.6084
 DGD  HA42  H  HCH2  0   0.221  78.4279  71.2540  20.7949
 DGD  HA51  H  HCH2  0   0.216  78.7222  73.3870  19.4910
 DGD  HA52  H  HCH2  0   0.218  77.5568  72.8239  18.3195
 DGD  HA61  H  HCH2  0   0.221  76.5069  74.4021  19.7874
 DGD  HA62  H  HCH2  0   0.206  75.7696  72.8397  20.0499
 DGD  HA71  H  HCH2  0   0.226  77.0619  72.5057  22.1182
 DGD  HA72  H  HCH2  0   0.210  77.9759  73.9601  21.8401
 DGD  HA81  H  HCH2  0   0.212  74.9605  73.8124  22.3274
 DGD  HA82  H  HCH2  0   0.216  76.1508  74.1936  23.5492
 DGD  HA91  H  HCH2  0   0.216  75.6400  75.8706  21.0485
 DGD  HA92  H  HCH2  0   0.219  74.9387  76.1885  22.6088
 DGD  HAT1  H  HCH2  0   0.218  77.0614  76.6803  23.6179
 DGD  HAT2  H  HCH2  0   0.217  77.9641  76.0930  22.2483
 DGD  HAE1  H  HCH2  0   0.214  76.0533  78.4613  22.0746
 DGD  HAE2  H  HCH2  0   0.214  77.7518  78.6397  22.4480
 DGD  HAW1  H  HCH2  0   0.216  76.7294  77.3235  19.8907
 DGD  HAW2  H  HCH2  0   0.216  77.1407  79.0140  20.0106
 DGD  HAH1  H  HCH2  0   0.212  79.4556  78.5057  20.5926
 DGD  HAH2  H  HCH2  0   0.222  79.1337  76.7894  20.6388
 DGD  HAF1  H  HCH2  0   0.211  78.8735  78.5049  18.1343
 DGD  HAF2  H  HCH2  0   0.225  80.2809  77.5583  18.5597
 DGD  HAN1  H  HCH2  0   0.231  78.7818  75.4949  18.6324
 DGD  HAN2  H  HCH2  0   0.215  77.5117  76.4525  17.9177
 DGD  HAS1  H  HCH2  0   0.221  80.2535  75.8462  16.7252
 DGD  HAS2  H  HCH2  0   0.213  78.7273  75.1537  16.2199
 DGD  HAV1  H  HCH2  0   0.214  79.5759  78.0708  15.9041
 DGD  HAV2  H  HCH2  0   0.220  79.4851  76.8675  14.6468
 DGD  HAG1  H  HCH3  0   0.225  77.4904  78.3162  14.5392
 DGD  HAG2  H  HCH3  0   0.214  76.9874  76.6933  15.0015
 DGD  HAG3  H  HCH3  0   0.220  77.0871  77.9658  16.2136
 DGD  HB21  H  HCH2  0   0.264  75.8046  67.4203  22.9819
 DGD  HB22  H  HCH2  0   0.284  76.0829  66.0329  23.9973
 DGD  HB31  H  HCH2  0   0.230  76.0652  67.8924  25.4507
 DGD  HB32  H  HCH2  0   0.224  77.7387  67.4068  25.3604
 DGD  HB41  H  HCH2  0   0.220  78.2001  69.2769  23.7655
 DGD  HB42  H  HCH2  0   0.208  76.4990  69.6971  23.7549
 DGD  HB51  H  HCH2  0   0.216  76.6033  70.0677  26.2449
 DGD  HB52  H  HCH2  0   0.215  78.3252  69.7915  26.1993
 DGD  HB61  H  HCH2  0   0.221  76.8208  72.0067  24.7211
 DGD  HB62  H  HCH2  0   0.214  77.6733  72.2095  26.2340
 DGD  HB71  H  HCH2  0   0.223  78.9523  71.5372  23.5502
 DGD  HB72  H  HCH2  0   0.215  78.9536  73.0822  24.3541
 DGD  HB81  H  HCH2  0   0.212  80.0874  71.9417  26.3467
 DGD  HB82  H  HCH2  0   0.212  80.3683  70.5555  25.3247
 DGD  HB91  H  HCH2  0   0.211  81.3248  73.3420  24.5388
 DGD  HB92  H  HCH2  0   0.222  82.2304  72.3460  25.6401
 DGD  HBT1  H  HCH2  0   0.215  83.1885  72.1239  23.4667
 DGD  HBT2  H  HCH2  0   0.215  82.5398  70.5928  23.9910
 DGD  HBE1  H  HCH2  0   0.215  82.1190  70.9697  21.6094
 DGD  HBE2  H  HCH2  0   0.221  80.6327  70.7753  22.4964
 DGD  HBW1  H  HCH2  0   0.238  80.3236  72.5401  20.9066
 DGD  HBW2  H  HCH2  0   0.220  80.3004  73.2662  22.4842
 DGD  HBH1  H  HCH2  0   0.210  82.7201  73.9743  22.1331
 DGD  HBH2  H  HCH2  0   0.209  82.6350  73.2817  20.5282
 DGD  HBF1  H  HCH2  0   0.214  80.6623  74.8374  20.0482
 DGD  HBF2  H  HCH2  0   0.215  80.8702  75.5139  21.6436
 DGD  HBN1  H  HCH2  0   0.226  81.9127  77.0252  20.1413
 DGD  HBN2  H  HCH2  0   0.207  83.2254  76.2195  20.9678
 DGD  HBS1  H  HCH2  0   0.221  83.5470  74.6983  19.0256
 DGD  HBS2  H  HCH2  0   0.212  82.1879  75.4280  18.2036
 DGD  HBV1  H  HCH2  0   0.208  84.7258  76.9287  19.0017
 DGD  HBV2  H  HCH2  0   0.218  84.4537  76.2179  17.4303
 DGD  HBG1  H  HCH3  0   0.227  83.9461  78.6369  17.3569
 DGD  HBG2  H  HCH3  0   0.215  82.4747  77.7141  17.0680
 DGD  HBG3  H  HCH3  0   0.219  82.7498  78.4684  18.6332
 DGD  HG11  H  HCH2  0   0.251  77.2750  66.2870  19.0653
 DGD  HG12  H  HCH2  0   0.252  78.7976  65.4623  18.7063
 DGD  HG2   H  HCH1  0   0.267  79.1424  65.1766  21.2035
 DGD  HG31  H  HCH2  0   0.253  76.5901  64.0069  19.9780
 DGD  HG32  H  HCH2  0   0.238  78.2147  63.3489  19.8072
 DGD  HD1   H  HCH1  0   0.192  79.2909  63.1900  22.2401
 DGD  HD2   H  HCH1  0   0.216  77.1300  61.5793  23.6776
 DGD  HO2D  H  HOH1  0   0.450  77.7931  63.1691  25.3327
 DGD  HD3   H  HCH1  0   0.218  80.0944  62.0203  24.2273
 DGD  HO3D  H  HOH1  0   0.455  79.6688  60.8151  26.0528
 DGD  HD4   H  HCH1  0   0.228  80.4493  59.7279  23.7568
 DGD  HO4D  H  HOH1  0   0.459  78.8428  58.3458  23.3510
 DGD  HD5   H  HCH1  0   0.226  80.6451  61.2596  21.9453
 DGD  HD61  H  HCH2  0   0.221  78.9002  59.0321  20.8101
 DGD  HD62  H  HCH2  0   0.234  80.2003  59.9014  19.9846
 DGD  HE1   H  HCH1  0   0.243  79.7418  57.1038  20.5260
 DGD  HE2   H  HCH1  0   0.233  80.6079  55.3139  21.8603
 DGD  HO2E  H  HOH1  0   0.462  79.9474  56.1561  23.9474
 DGD  HE3   H  HCH1  0   0.229  82.4602  57.3737  23.1311
 DGD  HO3E  H  HOH1  0   0.455  83.0478  55.6418  24.3995
 DGD  HE4   H  HCH1  0   0.237  84.2551  56.1928  22.0580
 DGD  HO4E  H  HOH1  0   0.457  83.8782  54.3578  20.9010
 DGD  HE5   H  HCH1  0   0.225  83.2565  58.0186  20.8993
 DGD  HE61  H  HCH2  0   0.202  84.9464  56.6373  19.7169
 DGD  HE62  H  HCH2  0   0.201  83.6472  55.7729  18.8880
 DGD  HO5E  H  HOH1  0   0.454  84.3294  57.5696  17.6406

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
 DGD  C1A  C2A   single  1.504  0.020  1.504
 DGD  C1A  O1A   double  1.204  0.020  1.204
 DGD  C1A  O1G   single  1.332  0.020  1.332
 DGD  C2A  C3A   single  1.520  0.020  1.520
 DGD  C2A  HA21  single  0.970  0.020  1.090
 DGD  C2A  HA22  single  0.970  0.020  1.090
 DGD  C3A  C4A   single  1.524  0.020  1.524
 DGD  C3A  HA31  single  0.970  0.020  1.090
 DGD  C3A  HA32  single  0.970  0.020  1.090
 DGD  C4A  C5A   single  1.523  0.020  1.523
 DGD  C4A  HA41  single  0.970  0.020  1.090
 DGD  C4A  HA42  single  0.970  0.020  1.090
 DGD  C5A  C6A   single  1.525  0.020  1.525
 DGD  C5A  HA51  single  0.970  0.020  1.090
 DGD  C5A  HA52  single  0.970  0.020  1.090
 DGD  C6A  C7A   single  1.526  0.020  1.526
 DGD  C6A  HA61  single  0.970  0.020  1.090
 DGD  C6A  HA62  single  0.970  0.020  1.090
 DGD  C7A  C8A   single  1.529  0.020  1.529
 DGD  C7A  HA71  single  0.970  0.020  1.090
 DGD  C7A  HA72  single  0.970  0.020  1.090
 DGD  C8A  C9A   single  1.528  0.020  1.528
 DGD  C8A  HA81  single  0.970  0.020  1.090
 DGD  C8A  HA82  single  0.970  0.020  1.090
 DGD  C9A  CAA   single  1.527  0.020  1.527
 DGD  C9A  HA91  single  0.970  0.020  1.090
 DGD  C9A  HA92  single  0.970  0.020  1.090
 DGD  CAA  CBA   single  1.530  0.020  1.530
 DGD  CAA  HAT1  single  0.970  0.020  1.090
 DGD  CAA  HAT2  single  0.970  0.020  1.090
 DGD  CBA  CCA   single  1.529  0.020  1.529
 DGD  CBA  HAE1  single  0.970  0.020  1.090
 DGD  CBA  HAE2  single  0.970  0.020  1.090
 DGD  CCA  CDA   single  1.526  0.020  1.526
 DGD  CCA  HAW1  single  0.970  0.020  1.090
 DGD  CCA  HAW2  single  0.970  0.020  1.090
 DGD  CDA  CEA   single  1.526  0.020  1.526
 DGD  CDA  HAH1  single  0.970  0.020  1.090
 DGD  CDA  HAH2  single  0.970  0.020  1.090
 DGD  CEA  CFA   single  1.525  0.020  1.525
 DGD  CEA  HAF1  single  0.970  0.020  1.090
 DGD  CEA  HAF2  single  0.970  0.020  1.090
 DGD  CFA  CGA   single  1.527  0.020  1.527
 DGD  CFA  HAN1  single  0.970  0.020  1.090
 DGD  CFA  HAN2  single  0.970  0.020  1.090
 DGD  CGA  CHA   single  1.527  0.020  1.527
 DGD  CGA  HAS1  single  0.970  0.020  1.090
 DGD  CGA  HAS2  single  0.970  0.020  1.090
 DGD  CHA  CIA   single  1.523  0.020  1.523
 DGD  CHA  HAV1  single  0.970  0.020  1.090
 DGD  CHA  HAV2  single  0.970  0.020  1.090
 DGD  CIA  HAG1  single  0.970  0.020  1.090
 DGD  CIA  HAG2  single  0.970  0.020  1.090
 DGD  CIA  HAG3  single  0.970  0.020  1.090
 DGD  C1B  C2B   single  1.505  0.020  1.505
 DGD  C1B  O1B   double  1.203  0.020  1.203
 DGD  C1B  O2G   single  1.334  0.020  1.334
 DGD  C2B  C3B   single  1.520  0.020  1.520
 DGD  C2B  HB21  single  0.970  0.020  1.090
 DGD  C2B  HB22  single  0.970  0.020  1.090
 DGD  C3B  C4B   single  1.525  0.020  1.525
 DGD  C3B  HB31  single  0.970  0.020  1.090
 DGD  C3B  HB32  single  0.970  0.020  1.090
 DGD  C4B  C5B   single  1.526  0.020  1.526
 DGD  C4B  HB41  single  0.970  0.020  1.090
 DGD  C4B  HB42  single  0.970  0.020  1.090
 DGD  C5B  C6B   single  1.526  0.020  1.526
 DGD  C5B  HB51  single  0.970  0.020  1.090
 DGD  C5B  HB52  single  0.970  0.020  1.090
 DGD  C6B  C7B   single  1.527  0.020  1.527
 DGD  C6B  HB61  single  0.970  0.020  1.090
 DGD  C6B  HB62  single  0.970  0.020  1.090
 DGD  C7B  C8B   single  1.529  0.020  1.529
 DGD  C7B  HB71  single  0.970  0.020  1.090
 DGD  C7B  HB72  single  0.970  0.020  1.090
 DGD  C8B  C9B   single  1.533  0.020  1.533
 DGD  C8B  HB81  single  0.970  0.020  1.090
 DGD  C8B  HB82  single  0.970  0.020  1.090
 DGD  C9B  CAB   single  1.528  0.020  1.528
 DGD  C9B  HB91  single  0.970  0.020  1.090
 DGD  C9B  HB92  single  0.970  0.020  1.090
 DGD  CAB  CBB   single  1.526  0.020  1.526
 DGD  CAB  HBT1  single  0.970  0.020  1.090
 DGD  CAB  HBT2  single  0.970  0.020  1.090
 DGD  CBB  CCB   single  1.524  0.020  1.524
 DGD  CBB  HBE1  single  0.970  0.020  1.090
 DGD  CBB  HBE2  single  0.970  0.020  1.090
 DGD  CCB  CDB   single  1.523  0.020  1.523
 DGD  CCB  HBW1  single  0.970  0.020  1.090
 DGD  CCB  HBW2  single  0.970  0.020  1.090
 DGD  CDB  CEB   single  1.525  0.020  1.525
 DGD  CDB  HBH1  single  0.970  0.020  1.090
 DGD  CDB  HBH2  single  0.970  0.020  1.090
 DGD  CEB  CFB   single  1.526  0.020  1.526
 DGD  CEB  HBF1  single  0.970  0.020  1.090
 DGD  CEB  HBF2  single  0.970  0.020  1.090
 DGD  CFB  CGB   single  1.525  0.020  1.525
 DGD  CFB  HBN1  single  0.970  0.020  1.090
 DGD  CFB  HBN2  single  0.970  0.020  1.090
 DGD  CGB  CHB   single  1.527  0.020  1.527
 DGD  CGB  HBS1  single  0.970  0.020  1.090
 DGD  CGB  HBS2  single  0.970  0.020  1.090
 DGD  CHB  CIB   single  1.524  0.020  1.524
 DGD  CHB  HBV1  single  0.970  0.020  1.090
 DGD  CHB  HBV2  single  0.970  0.020  1.090
 DGD  CIB  HBG1  single  0.970  0.020  1.090
 DGD  CIB  HBG2  single  0.970  0.020  1.090
 DGD  CIB  HBG3  single  0.970  0.020  1.090
 DGD  O1G  C1G   single  1.424  0.020  1.424
 DGD  C1G  C2G   single  1.512  0.020  1.512
 DGD  C1G  HG11  single  0.970  0.020  1.090
 DGD  C1G  HG12  single  0.970  0.020  1.090
 DGD  C2G  O2G   single  1.427  0.020  1.427
 DGD  C2G  C3G   single  1.522  0.020  1.522
 DGD  C2G  HG2   single  0.970  0.020  1.090
 DGD  C3G  O3G   single  1.410  0.020  1.410
 DGD  C3G  HG31  single  0.970  0.020  1.090
 DGD  C3G  HG32  single  0.970  0.020  1.090
 DGD  O3G  C1D   single  1.380  0.020  1.380
 DGD  C1D  C2D   single  1.523  0.020  1.523
 DGD  C1D  O6D   single  1.401  0.020  1.401
 DGD  C1D  HD1   single  0.970  0.020  1.090
 DGD  C2D  O2D   single  1.404  0.020  1.404
 DGD  C2D  C3D   single  1.525  0.020  1.525
 DGD  C2D  HD2   single  0.970  0.020  1.090
 DGD  O2D  HO2D  single  0.850  0.020  0.980
 DGD  C3D  O3D   single  1.406  0.020  1.406
 DGD  C3D  C4D   single  1.529  0.020  1.529
 DGD  C3D  HD3   single  0.970  0.020  1.090
 DGD  O3D  HO3D  single  0.850  0.020  0.980
 DGD  C4D  O4D   single  1.402  0.020  1.402
 DGD  C4D  C5D   single  1.533  0.020  1.533
 DGD  C4D  HD4   single  0.970  0.020  1.090
 DGD  O4D  HO4D  single  0.850  0.020  0.980
 DGD  C5D  C6D   single  1.521  0.020  1.521
 DGD  C5D  O6D   single  1.414  0.020  1.414
 DGD  C5D  HD5   single  0.970  0.020  1.090
 DGD  O5D  C6D   single  1.408  0.020  1.408
 DGD  O5D  C1E   single  1.393  0.020  1.393
 DGD  C6D  HD61  single  0.970  0.020  1.090
 DGD  C6D  HD62  single  0.970  0.020  1.090
 DGD  C1E  C2E   single  1.529  0.020  1.529
 DGD  C1E  O6E   single  1.392  0.020  1.392
 DGD  C1E  HE1   single  0.970  0.020  1.090
 DGD  C2E  O2E   single  1.410  0.020  1.410
 DGD  C2E  C3E   single  1.522  0.020  1.522
 DGD  C2E  HE2   single  0.970  0.020  1.090
 DGD  O2E  HO2E  single  0.850  0.020  0.980
 DGD  C3E  O3E   single  1.406  0.020  1.406
 DGD  C3E  C4E   single  1.531  0.020  1.531
 DGD  C3E  HE3   single  0.970  0.020  1.090
 DGD  O3E  HO3E  single  0.850  0.020  0.980
 DGD  C4E  O4E   single  1.408  0.020  1.408
 DGD  C4E  C5E   single  1.531  0.020  1.531
 DGD  C4E  HE4   single  0.970  0.020  1.090
 DGD  O4E  HO4E  single  0.850  0.020  0.980
 DGD  C5E  O6E   single  1.421  0.020  1.421
 DGD  C5E  C6E   single  1.513  0.020  1.513
 DGD  C5E  HE5   single  0.970  0.020  1.090
 DGD  C6E  O5E   single  1.407  0.020  1.407
 DGD  C6E  HE61  single  0.970  0.020  1.090
 DGD  C6E  HE62  single  0.970  0.020  1.090
 DGD  O5E  HO5E  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
 DGD  O1G   C1A  O1A   123.45  3.000
 DGD  O1G   C1A  C2A   111.21  3.000
 DGD  O1A   C1A  C2A   125.30  3.000
 DGD  HA22  C2A  HA21  105.72  3.000
 DGD  HA22  C2A  C3A   110.07  3.000
 DGD  HA21  C2A  C3A   110.76  3.000
 DGD  HA22  C2A  C1A   106.14  3.000
 DGD  HA21  C2A  C1A   109.88  3.000
 DGD  C3A   C2A  C1A   113.86  3.000
 DGD  HA32  C3A  HA31  105.84  3.000
 DGD  HA32  C3A  C4A   110.21  3.000
 DGD  HA31  C3A  C4A   108.90  3.000
 DGD  HA32  C3A  C2A   110.24  3.000
 DGD  HA31  C3A  C2A   107.87  3.000
 DGD  C4A   C3A  C2A   113.46  3.000
 DGD  HA42  C4A  HA41  106.06  3.000
 DGD  HA42  C4A  C5A   110.37  3.000
 DGD  HA41  C4A  C5A   109.58  3.000
 DGD  HA42  C4A  C3A   108.61  3.000
 DGD  HA41  C4A  C3A   110.42  3.000
 DGD  C5A   C4A  C3A   111.65  3.000
 DGD  HA52  C5A  HA51  105.62  3.000
 DGD  HA52  C5A  C6A   108.87  3.000
 DGD  HA51  C5A  C6A   108.78  3.000
 DGD  HA52  C5A  C4A   108.79  3.000
 DGD  HA51  C5A  C4A   108.97  3.000
 DGD  C6A   C5A  C4A   115.37  3.000
 DGD  HA62  C6A  HA61  105.89  3.000
 DGD  HA62  C6A  C7A   109.23  3.000
 DGD  HA61  C6A  C7A   109.74  3.000
 DGD  HA62  C6A  C5A   109.71  3.000
 DGD  HA61  C6A  C5A   107.69  3.000
 DGD  C7A   C6A  C5A   114.25  3.000
 DGD  HA72  C7A  HA71  105.33  3.000
 DGD  HA72  C7A  C8A   110.01  3.000
 DGD  HA71  C7A  C8A   108.19  3.000
 DGD  HA72  C7A  C6A   109.51  3.000
 DGD  HA71  C7A  C6A   109.40  3.000
 DGD  C8A   C7A  C6A   114.02  3.000
 DGD  HA82  C8A  HA81  105.90  3.000
 DGD  HA82  C8A  C9A   109.08  3.000
 DGD  HA81  C8A  C9A   108.96  3.000
 DGD  HA82  C8A  C7A   108.85  3.000
 DGD  HA81  C8A  C7A   108.69  3.000
 DGD  C9A   C8A  C7A   114.98  3.000
 DGD  HA92  C9A  HA91  105.36  3.000
 DGD  HA92  C9A  CAA   108.41  3.000
 DGD  HA91  C9A  CAA   110.10  3.000
 DGD  HA92  C9A  C8A   108.97  3.000
 DGD  HA91  C9A  C8A   109.38  3.000
 DGD  CAA   C9A  C8A   114.23  3.000
 DGD  HAT2  CAA  HAT1  105.56  3.000
 DGD  HAT2  CAA  CBA   109.12  3.000
 DGD  HAT1  CAA  CBA   109.58  3.000
 DGD  HAT2  CAA  C9A   110.49  3.000
 DGD  HAT1  CAA  C9A   108.63  3.000
 DGD  CBA   CAA  C9A   113.18  3.000
 DGD  HAE2  CBA  HAE1  105.96  3.000
 DGD  HAE2  CBA  CCA   108.77  3.000
 DGD  HAE1  CBA  CCA   109.62  3.000
 DGD  HAE2  CBA  CAA   109.55  3.000
 DGD  HAE1  CBA  CAA   108.90  3.000
 DGD  CCA   CBA  CAA   113.75  3.000
 DGD  HAW2  CCA  HAW1  105.65  3.000
 DGD  HAW2  CCA  CDA   108.58  3.000
 DGD  HAW1  CCA  CDA   110.31  3.000
 DGD  HAW2  CCA  CBA   109.45  3.000
 DGD  HAW1  CCA  CBA   109.55  3.000
 DGD  CDA   CCA  CBA   113.04  3.000
 DGD  HAH2  CDA  HAH1  105.86  3.000
 DGD  HAH2  CDA  CEA   108.32  3.000
 DGD  HAH1  CDA  CEA   109.26  3.000
 DGD  HAH2  CDA  CCA   110.06  3.000
 DGD  HAH1  CDA  CCA   108.42  3.000
 DGD  CEA   CDA  CCA   114.56  3.000
 DGD  HAF2  CEA  HAF1  105.96  3.000
 DGD  HAF2  CEA  CFA   108.46  3.000
 DGD  HAF1  CEA  CFA   110.32  3.000
 DGD  HAF2  CEA  CDA   108.60  3.000
 DGD  HAF1  CEA  CDA   109.50  3.000
 DGD  CFA   CEA  CDA   113.69  3.000
 DGD  HAN2  CFA  HAN1  105.63  3.000
 DGD  HAN2  CFA  CGA   109.81  3.000
 DGD  HAN1  CFA  CGA   108.20  3.000
 DGD  HAN2  CFA  CEA   110.39  3.000
 DGD  HAN1  CFA  CEA   108.62  3.000
 DGD  CGA   CFA  CEA   113.83  3.000
 DGD  HAS2  CGA  HAS1  106.09  3.000
 DGD  HAS2  CGA  CHA   108.91  3.000
 DGD  HAS1  CGA  CHA   108.87  3.000
 DGD  HAS2  CGA  CFA   108.85  3.000
 DGD  HAS1  CGA  CFA   108.67  3.000
 DGD  CHA   CGA  CFA   115.08  3.000
 DGD  HAV2  CHA  HAV1  105.64  3.000
 DGD  HAV2  CHA  CIA   109.23  3.000
 DGD  HAV1  CHA  CIA   109.54  3.000
 DGD  HAV2  CHA  CGA   108.57  3.000
 DGD  HAV1  CHA  CGA   109.93  3.000
 DGD  CIA   CHA  CGA   113.61  3.000
 DGD  HAG3  CIA  HAG2  107.47  3.000
 DGD  HAG3  CIA  HAG1  107.34  3.000
 DGD  HAG2  CIA  HAG1  107.56  3.000
 DGD  HAG3  CIA  CHA   111.80  3.000
 DGD  HAG2  CIA  CHA   111.18  3.000
 DGD  HAG1  CIA  CHA   111.27  3.000
 DGD  O2G   C1B  O1B   124.16  3.000
 DGD  O2G   C1B  C2B   110.32  3.000
 DGD  O1B   C1B  C2B   125.49  3.000
 DGD  HB22  C2B  HB21  105.45  3.000
 DGD  HB22  C2B  C3B   109.79  3.000
 DGD  HB21  C2B  C3B   110.71  3.000
 DGD  HB22  C2B  C1B   105.75  3.000
 DGD  HB21  C2B  C1B   109.49  3.000
 DGD  C3B   C2B  C1B   115.12  3.000
 DGD  HB32  C3B  HB31  105.90  3.000
 DGD  HB32  C3B  C4B   109.97  3.000
 DGD  HB31  C3B  C4B   108.51  3.000
 DGD  HB32  C3B  C2B   110.09  3.000
 DGD  HB31  C3B  C2B   107.32  3.000
 DGD  C4B   C3B  C2B   114.64  3.000
 DGD  HB42  C4B  HB41  106.27  3.000
 DGD  HB42  C4B  C5B   109.06  3.000
 DGD  HB41  C4B  C5B   110.39  3.000
 DGD  HB42  C4B  C3B   109.34  3.000
 DGD  HB41  C4B  C3B   110.21  3.000
 DGD  C5B   C4B  C3B   111.42  3.000
 DGD  HB52  C5B  HB51  105.65  3.000
 DGD  HB52  C5B  C6B   110.23  3.000
 DGD  HB51  C5B  C6B   108.21  3.000
 DGD  HB52  C5B  C4B   109.31  3.000
 DGD  HB51  C5B  C4B   108.31  3.000
 DGD  C6B   C5B  C4B   114.70  3.000
 DGD  HB62  C6B  HB61  105.90  3.000
 DGD  HB62  C6B  C7B   108.29  3.000
 DGD  HB61  C6B  C7B   108.95  3.000
 DGD  HB62  C6B  C5B   108.69  3.000
 DGD  HB61  C6B  C5B   108.81  3.000
 DGD  C7B   C6B  C5B   115.76  3.000
 DGD  HB72  C7B  HB71  105.55  3.000
 DGD  HB72  C7B  C8B   108.81  3.000
 DGD  HB71  C7B  C8B   111.07  3.000
 DGD  HB72  C7B  C6B   107.81  3.000
 DGD  HB71  C7B  C6B   109.97  3.000
 DGD  C8B   C7B  C6B   113.28  3.000
 DGD  HB82  C8B  HB81  105.60  3.000
 DGD  HB82  C8B  C9B   109.22  3.000
 DGD  HB81  C8B  C9B   107.93  3.000
 DGD  HB82  C8B  C7B   110.14  3.000
 DGD  HB81  C8B  C7B   107.43  3.000
 DGD  C9B   C8B  C7B   115.98  3.000
 DGD  HB92  C9B  HB91  105.25  3.000
 DGD  HB92  C9B  CAB   106.90  3.000
 DGD  HB91  C9B  CAB   110.21  3.000
 DGD  HB92  C9B  C8B   108.09  3.000
 DGD  HB91  C9B  C8B   109.29  3.000
 DGD  CAB   C9B  C8B   116.46  3.000
 DGD  HBT2  CAB  HBT1  105.58  3.000
 DGD  HBT2  CAB  CBB   108.41  3.000
 DGD  HBT1  CAB  CBB   109.28  3.000
 DGD  HBT2  CAB  C9B   108.50  3.000
 DGD  HBT1  CAB  C9B   108.17  3.000
 DGD  CBB   CAB  C9B   116.38  3.000
 DGD  HBE2  CBB  HBE1  105.36  3.000
 DGD  HBE2  CBB  CCB   109.13  3.000
 DGD  HBE1  CBB  CCB   108.98  3.000
 DGD  HBE2  CBB  CAB   109.27  3.000
 DGD  HBE1  CBB  CAB   108.58  3.000
 DGD  CCB   CBB  CAB   115.07  3.000
 DGD  HBW2  CCB  HBW1  105.24  3.000
 DGD  HBW2  CCB  CDB   109.02  3.000
 DGD  HBW1  CCB  CDB   108.07  3.000
 DGD  HBW2  CCB  CBB   110.09  3.000
 DGD  HBW1  CCB  CBB   108.53  3.000
 DGD  CDB   CCB  CBB   115.38  3.000
 DGD  HBH2  CDB  HBH1  106.09  3.000
 DGD  HBH2  CDB  CEB   110.69  3.000
 DGD  HBH1  CDB  CEB   108.83  3.000
 DGD  HBH2  CDB  CCB   109.06  3.000
 DGD  HBH1  CDB  CCB   110.65  3.000
 DGD  CEB   CDB  CCB   111.39  3.000
 DGD  HBF2  CEB  HBF1  105.53  3.000
 DGD  HBF2  CEB  CFB   109.31  3.000
 DGD  HBF1  CEB  CFB   108.71  3.000
 DGD  HBF2  CEB  CDB   108.23  3.000
 DGD  HBF1  CEB  CDB   109.66  3.000
 DGD  CFB   CEB  CDB   114.98  3.000
 DGD  HBN2  CFB  HBN1  105.97  3.000
 DGD  HBN2  CFB  CGB   109.45  3.000
 DGD  HBN1  CFB  CGB   109.57  3.000
 DGD  HBN2  CFB  CEB   109.61  3.000
 DGD  HBN1  CFB  CEB   108.53  3.000
 DGD  CGB   CFB  CEB   113.44  3.000
 DGD  HBS2  CGB  HBS1  105.88  3.000
 DGD  HBS2  CGB  CHB   109.06  3.000
 DGD  HBS1  CGB  CHB   108.82  3.000
 DGD  HBS2  CGB  CFB   109.19  3.000
 DGD  HBS1  CGB  CFB   109.38  3.000
 DGD  CHB   CGB  CFB   114.18  3.000
 DGD  HBV2  CHB  HBV1  105.88  3.000
 DGD  HBV2  CHB  CIB   108.78  3.000
 DGD  HBV1  CHB  CIB   109.69  3.000
 DGD  HBV2  CHB  CGB   108.91  3.000
 DGD  HBV1  CHB  CGB   109.28  3.000
 DGD  CIB   CHB  CGB   113.98  3.000
 DGD  HBG3  CIB  HBG2  107.36  3.000
 DGD  HBG3  CIB  HBG1  107.33  3.000
 DGD  HBG2  CIB  HBG1  107.49  3.000
 DGD  HBG3  CIB  CHB   112.19  3.000
 DGD  HBG2  CIB  CHB   111.02  3.000
 DGD  HBG1  CIB  CHB   111.22  3.000
 DGD  C1G   O1G  C1A   118.94  3.000
 DGD  HG12  C1G  HG11  108.08  3.000
 DGD  HG12  C1G  C2G   109.96  3.000
 DGD  HG11  C1G  C2G   110.32  3.000
 DGD  HG12  C1G  O1G   109.30  3.000
 DGD  HG11  C1G  O1G   111.46  3.000
 DGD  C2G   C1G  O1G   107.72  3.000
 DGD  HG2   C2G  C3G   110.38  3.000
 DGD  HG2   C2G  O2G   110.29  3.000
 DGD  C3G   C2G  O2G   107.44  3.000
 DGD  HG2   C2G  C1G   109.64  3.000
 DGD  C3G   C2G  C1G   110.30  3.000
 DGD  O2G   C2G  C1G   108.75  3.000
 DGD  C2G   O2G  C1B   120.80  3.000
 DGD  HG32  C3G  HG31  107.26  3.000
 DGD  HG32  C3G  O3G   112.19  3.000
 DGD  HG31  C3G  O3G   106.35  3.000
 DGD  HG32  C3G  C2G   108.95  3.000
 DGD  HG31  C3G  C2G   110.01  3.000
 DGD  O3G   C3G  C2G   111.95  3.000
 DGD  C1D   O3G  C3G   116.14  3.000
 DGD  HD1   C1D  O6D   109.40  3.000
 DGD  HD1   C1D  C2D   108.82  3.000
 DGD  O6D   C1D  C2D   110.12  3.000
 DGD  HD1   C1D  O3G   111.98  3.000
 DGD  O6D   C1D  O3G   107.73  3.000
 DGD  C2D   C1D  O3G   108.78  3.000
 DGD  HD2   C2D  C3D   109.34  3.000
 DGD  HD2   C2D  O2D   111.39  3.000
 DGD  C3D   C2D  O2D   111.62  3.000
 DGD  HD2   C2D  C1D   108.26  3.000
 DGD  C3D   C2D  C1D   108.07  3.000
 DGD  O2D   C2D  C1D   108.05  3.000
 DGD  HO2D  O2D  C2D   107.84  3.000
 DGD  HD3   C3D  C4D   106.63  3.000
 DGD  HD3   C3D  O3D   110.57  3.000
 DGD  C4D   C3D  O3D   113.19  3.000
 DGD  HD3   C3D  C2D   107.31  3.000
 DGD  C4D   C3D  C2D   111.68  3.000
 DGD  O3D   C3D  C2D   107.34  3.000
 DGD  HO3D  O3D  C3D   108.80  3.000
 DGD  HD4   C4D  C5D   107.88  3.000
 DGD  HD4   C4D  O4D   111.14  3.000
 DGD  C5D   C4D  O4D   112.23  3.000
 DGD  HD4   C4D  C3D   107.40  3.000
 DGD  C5D   C4D  C3D   107.84  3.000
 DGD  O4D   C4D  C3D   110.17  3.000
 DGD  HO4D  O4D  C4D   107.49  3.000
 DGD  HD5   C5D  O6D   110.16  3.000
 DGD  HD5   C5D  C6D   109.57  3.000
 DGD  O6D   C5D  C6D   105.09  3.000
 DGD  HD5   C5D  C4D   107.97  3.000
 DGD  O6D   C5D  C4D   110.71  3.000
 DGD  C6D   C5D  C4D   113.32  3.000
 DGD  C1E   O5D  C6D   116.95  3.000
 DGD  HD62  C6D  HD61  107.56  3.000
 DGD  HD62  C6D  O5D   111.45  3.000
 DGD  HD61  C6D  O5D   110.90  3.000
 DGD  HD62  C6D  C5D   109.83  3.000
 DGD  HD61  C6D  C5D   108.83  3.000
 DGD  O5D   C6D  C5D   108.24  3.000
 DGD  C5D   O6D  C1D   114.00  3.000
 DGD  HE1   C1E  O6E   105.68  3.000
 DGD  HE1   C1E  C2E   109.27  3.000
 DGD  O6E   C1E  C2E   110.85  3.000
 DGD  HE1   C1E  O5D   110.40  3.000
 DGD  O6E   C1E  O5D   111.91  3.000
 DGD  C2E   C1E  O5D   108.69  3.000
 DGD  HE2   C2E  C3E   108.77  3.000
 DGD  HE2   C2E  O2E   110.07  3.000
 DGD  C3E   C2E  O2E   112.48  3.000
 DGD  HE2   C2E  C1E   107.02  3.000
 DGD  C3E   C2E  C1E   110.50  3.000
 DGD  O2E   C2E  C1E   107.85  3.000
 DGD  HO2E  O2E  C2E   108.56  3.000
 DGD  HE3   C3E  C4E   107.31  3.000
 DGD  HE3   C3E  O3E   110.75  3.000
 DGD  C4E   C3E  O3E   113.18  3.000
 DGD  HE3   C3E  C2E   108.64  3.000
 DGD  C4E   C3E  C2E   109.59  3.000
 DGD  O3E   C3E  C2E   107.30  3.000
 DGD  HO3E  O3E  C3E   108.88  3.000
 DGD  HE4   C4E  C5E   107.61  3.000
 DGD  HE4   C4E  O4E   111.12  3.000
 DGD  C5E   C4E  O4E   112.63  3.000
 DGD  HE4   C4E  C3E   108.35  3.000
 DGD  C5E   C4E  C3E   108.26  3.000
 DGD  O4E   C4E  C3E   108.75  3.000
 DGD  HO4E  O4E  C4E   109.05  3.000
 DGD  HE5   C5E  C6E   107.95  3.000
 DGD  HE5   C5E  O6E   110.36  3.000
 DGD  C6E   C5E  O6E   107.74  3.000
 DGD  HE5   C5E  C4E   107.36  3.000
 DGD  C6E   C5E  C4E   112.41  3.000
 DGD  O6E   C5E  C4E   110.99  3.000
 DGD  C5E   O6E  C1E   115.20  3.000
 DGD  HE62  C6E  HE61  107.17  3.000
 DGD  HE62  C6E  O5E   111.66  3.000
 DGD  HE61  C6E  O5E   111.65  3.000
 DGD  HE62  C6E  C5E   109.55  3.000
 DGD  HE61  C6E  C5E   107.72  3.000
 DGD  O5E   C6E  C5E   108.99  3.000
 DGD  HO5E  O5E  C6E   108.10  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
 DGD  Var_01  HD61  C6D  O5D  C1E    35.75  30.0  3
 DGD  Var_02  C4A   C3A  C2A  C1A    72.17  30.0  3
 DGD  Var_03  C2G   C1G  O1G  C1A  -153.74  30.0  3
 DGD  Var_04  C5A   C4A  C3A  C2A   173.73  30.0  3
 DGD  Var_05  O1A   C1A  C2A  C3A    24.22  30.0  1
 DGD  Var_06  C6A   C5A  C4A  C3A  -178.66  30.0  3
 DGD  Var_07  C7A   C6A  C5A  C4A    62.35  30.0  3
 DGD  Var_08  C8A   C7A  C6A  C5A   173.22  30.0  3
 DGD  Var_09  C9A   C8A  C7A  C6A   -65.08  30.0  3
 DGD  Var_10  CAA   C9A  C8A  C7A   -68.25  30.0  3
 DGD  Var_11  CBA   CAA  C9A  C8A   168.29  30.0  3
 DGD  Var_12  CCA   CBA  CAA  C9A   -73.93  30.0  3
 DGD  Var_13  CDA   CCA  CBA  CAA   -71.28  30.0  3
 DGD  Var_14  CEA   CDA  CCA  CBA   174.37  30.0  3
 DGD  Var_15  CFA   CEA  CDA  CCA   -69.27  30.0  3
 DGD  Var_16  CGA   CFA  CEA  CDA  -167.13  30.0  3
 DGD  Var_17  CHA   CGA  CFA  CEA   -59.05  30.0  3
 DGD  Var_18  CIA   CHA  CGA  CFA   -58.88  30.0  3
 DGD  Var_19  C4B   C3B  C2B  C1B    74.23  30.0  3
 DGD  Var_20  C5B   C4B  C3B  C2B   172.98  30.0  3
 DGD  Var_21  O1B   C1B  C2B  C3B    16.42  30.0  2
 DGD  Var_22  C6B   C5B  C4B  C3B  -172.67  30.0  3
 DGD  Var_23  C7B   C6B  C5B  C4B   -65.55  30.0  3
 DGD  Var_24  C8B   C7B  C6B  C5B   -61.48  30.0  3
 DGD  Var_25  C9B   C8B  C7B  C6B  -163.91  30.0  3
 DGD  Var_26  CAB   C9B  C8B  C7B   -85.10  30.0  3
 DGD  Var_27  CBB   CAB  C9B  C8B    61.35  30.0  3
 DGD  Var_28  CCB   CBB  CAB  C9B    55.65  30.0  3
 DGD  Var_29  CDB   CCB  CBB  CAB    65.33  30.0  3
 DGD  Var_30  CEB   CDB  CCB  CBB  -177.03  30.0  3
 DGD  Var_31  CFB   CEB  CDB  CCB  -175.89  30.0  3
 DGD  Var_32  CGB   CFB  CEB  CDB    70.98  30.0  3
 DGD  Var_33  CHB   CGB  CFB  CEB   176.54  30.0  3
 DGD  Var_34  CIB   CHB  CGB  CFB   -68.71  30.0  3
 DGD  Var_35  HAG1  CIA  CHA  CGA  -176.45  30.0  3
 DGD  Var_36  HBG1  CIB  CHB  CGB  -178.70  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
 DGD  chir_01  C2G  C1G  O2G  C3G  negativ
 DGD  chir_02  C1D  O3G  O6D  C2D  positiv
 DGD  chir_03  C2D  O2D  C1D  C3D  negativ
 DGD  chir_04  C3D  O3D  C2D  C4D  positiv
 DGD  chir_05  C4D  O4D  C3D  C5D  positiv
 DGD  chir_06  C5D  O6D  C4D  C6D  negativ
 DGD  chir_07  C1E  O5D  O6E  C2E  negativ
 DGD  chir_08  C2E  O2E  C1E  C3E  negativ
 DGD  chir_09  C3E  O3E  C2E  C4E  positiv
 DGD  chir_10  C4E  O4E  C5E  C3E  negativ
 DGD  chir_11  C5E  O6E  C4E  C6E  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DGD  plan-1  C1A  0.020
 DGD  plan-1  C2A  0.020
 DGD  plan-1  O1A  0.020
 DGD  plan-1  O1G  0.020
 DGD  plan-2  C1B  0.020
 DGD  plan-2  C2B  0.020
 DGD  plan-2  O1B  0.020
 DGD  plan-2  O2G  0.020

