# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 12:10:03 2020
#   Inital geometry file: a 292 line input string
#   Ligand name: (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C/C=C/CCCCC
#
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
 DB3  DB3  (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide  ligand  137  54  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DB3
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
 DB3  C1    C  CH2   0  -0.127   -2.8414    5.6091   1.7799
 DB3  C2    C  CH1   0  -0.179   -2.8331    4.0862   1.7547
 DB3  N2    N  NH1   0  -0.634   -1.6837    3.6231   1.0118
 DB3  C3    C  CH1   0   0.034   -4.1289    3.4738   1.1810
 DB3  O3    O  OH1   0  -0.659   -5.2606    4.2056   1.5883
 DB3  C4    C  CH1   0   0.018   -4.3129    1.9874   1.5524
 DB3  O4    O  OH1   0  -0.655   -3.1633    1.2128   1.2981
 DB3  C5    C  CH2   0  -0.453   -5.5532    1.3923   0.8875
 DB3  C6    C  CH2   0  -0.409   -5.7747   -0.0779   1.2239
 DB3  C7    C  CH2   0  -0.413   -7.0774   -0.6253   0.6523
 DB3  C8    C  CH2   0  -0.412   -7.2385   -2.1240   0.8748
 DB3  C9    C  CH2   0  -0.412   -8.5547   -2.6796   0.3449
 DB3  C10   C  CH2   0  -0.411   -8.6687   -4.1916   0.4926
 DB3  C11   C  CH2   0  -0.411   -9.9904   -4.7520  -0.0180
 DB3  C12   C  CH2   0  -0.411  -10.0822   -6.2687   0.0914
 DB3  C13   C  CH2   0  -0.411  -11.4057   -6.8315  -0.4120
 DB3  C14   C  CH2   0  -0.411  -11.4878   -8.3499  -0.3196
 DB3  C15   C  CH2   0  -0.411  -12.8123   -8.9141  -0.8190
 DB3  C16   C  CH2   0  -0.406  -12.8890  -10.4332  -0.7348
 DB3  C17   C  CH2   0  -0.418  -14.2148  -11.0002  -1.2280
 DB3  C18   C  CH3   0  -0.662  -14.2767  -12.5189  -1.1417
 DB3  C1A   C  CH1   0   0.254   -2.5134    7.3713   0.2379
 DB3  O1A   O  O2    0  -0.495   -2.9914    6.0861   0.4578
 DB3  C2A   C  CH1   0  -0.016   -3.0048    7.8494  -1.1322
 DB3  O2A   O  OH1   0  -0.669   -4.3982    7.7317  -1.2782
 DB3  C3A   C  CH1   0   0.004   -2.3433    7.0408  -2.2414
 DB3  O3A   O  OH1   0  -0.677   -2.6662    7.5411  -3.5173
 DB3  C4A   C  CH1   0  -0.000   -0.8239    7.0934  -2.0932
 DB3  O4A   O  OH1   0  -0.674   -0.3203    8.3878  -2.3178
 DB3  O5A   O  OH1   0  -0.657    1.2837    6.0582   0.8082
 DB3  C5M   C  CH1   0  -0.013   -0.4539    6.6501  -0.6861
 DB3  C6A   C  CH2   0  -0.160    1.0331    6.7104  -0.4149
 DB3  O6A   O  O2    0  -0.500   -1.1145    7.4375   0.2919
 DB3  CAA   C  C     0   0.588   -0.5628    3.1378   1.5732
 DB3  OAA   O  O     0  -0.508   -0.4019    3.0725   2.7842
 DB3  CAB   C  CH2   0  -0.587    0.4748    2.6461   0.5859
 DB3  CAC   C  CH2   0  -0.410    1.8607    2.4864   1.1876
 DB3  CAD   C  CH2   0  -0.416    2.8682    1.9249   0.1921
 DB3  CAE   C  CH2   0  -0.412    4.2507    1.7387   0.8042
 DB3  CAF   C  CH2   0  -0.412    5.2592    1.0970  -0.1408
 DB3  CAG   C  CH2   0  -0.412    6.6214    0.8858   0.5087
 DB3  CAH   C  CH2   0  -0.414    7.6240    0.1653  -0.3833
 DB3  CAI   C  CH2   0  -0.413    8.9570   -0.0799   0.3130
 DB3  CAJ   C  CH2   0  -0.491    9.9636   -0.8354  -0.5559
 DB3  CAK   C  C1    0  -0.212   11.2679   -1.0320   0.1517
 DB3  CAL   C  C1    0  -0.209   11.8167   -2.1795   0.5482
 DB3  CAM   C  CH2   0  -0.562   11.2836   -3.5673   0.3359
 DB3  CAN   C  C1    0  -0.208   12.2355   -4.3938  -0.4793
 DB3  CAO   C  C1    0  -0.206   12.8247   -5.5096  -0.0595
 DB3  CAP   C  CH2   0  -0.479   13.7966   -6.3270  -0.8496
 DB3  CAQ   C  CH2   0  -0.415   15.1315   -6.5036  -0.1257
 DB3  CAR   C  CH2   0  -0.408   16.1213   -7.3603  -0.9033
 DB3  CAS   C  CH2   0  -0.419   17.4362   -7.5787  -0.1646
 DB3  CAT   C  CH3   0  -0.663   18.4232   -8.4256  -0.9556
 DB3  H1    H  HCH2  0   0.215   -3.6425    5.9923   2.4211
 DB3  H1A   H  HCH2  0   0.228   -1.8890    5.9317   2.2129
 DB3  H2    H  HCH1  0   0.259   -2.7114    3.7569   2.7904
 DB3  HN2   H  HNH1  0   0.392   -1.7364    3.6612   0.0067
 DB3  H3    H  HCH1  0   0.227   -4.0990    3.5648   0.0878
 DB3  HO3   H  HOH1  0   0.446   -5.3938    4.0674   2.5330
 DB3  H4    H  HCH1  0   0.219   -4.4469    1.9398   2.6421
 DB3  HO4   H  HOH1  0   0.439   -3.0136    1.1853   0.3471
 DB3  H5    H  HCH2  0   0.226   -6.4317    1.9678   1.1888
 DB3  H5A   H  HCH2  0   0.215   -5.4711    1.5097  -0.2008
 DB3  H6    H  HCH2  0   0.211   -4.9396   -0.6738   0.8463
 DB3  H6A   H  HCH2  0   0.208   -5.7768   -0.2095   2.3117
 DB3  H7    H  HCH2  0   0.207   -7.9253   -0.0944   1.0991
 DB3  H7A   H  HCH2  0   0.206   -7.1213   -0.4153  -0.4223
 DB3  H8    H  HCH2  0   0.206   -6.4050   -2.6476   0.3936
 DB3  H8A   H  HCH2  0   0.206   -7.1568   -2.3457   1.9448
 DB3  H9    H  HCH2  0   0.207   -9.3896   -2.1975   0.8654
 DB3  H9A   H  HCH2  0   0.205   -8.6630   -2.4116  -0.7123
 DB3  H10   H  HCH2  0   0.206   -7.8415   -4.6688  -0.0447
 DB3  H10A  H  HCH2  0   0.206   -8.5415   -4.4658   1.5461
 DB3  H11   H  HCH2  0   0.206  -10.8176   -4.2958   0.5373
 DB3  H11A  H  HCH2  0   0.205  -10.1299   -4.4559  -1.0639
 DB3  H12   H  HCH2  0   0.206   -9.2581   -6.7223  -0.4707
 DB3  H12A  H  HCH2  0   0.206   -9.9349   -6.5676   1.1355
 DB3  H13   H  HCH2  0   0.206  -12.2295   -6.3872   0.1577
 DB3  H13A  H  HCH2  0   0.205  -11.5582   -6.5232  -1.4526
 DB3  H14   H  HCH2  0   0.206  -10.6656   -8.7930  -0.8928
 DB3  H14A  H  HCH2  0   0.206  -11.3313   -8.6594   0.7200
 DB3  H15   H  HCH2  0   0.206  -13.6341   -8.4758  -0.2419
 DB3  H15A  H  HCH2  0   0.205  -12.9718   -8.6002  -1.8569
 DB3  H16   H  HCH2  0   0.205  -12.0692  -10.8711  -1.3155
 DB3  H16A  H  HCH2  0   0.205  -12.7253  -10.7486   0.3020
 DB3  H17   H  HCH2  0   0.210  -15.0329  -10.5642  -0.6462
 DB3  H17A  H  HCH2  0   0.209  -14.3804  -10.6864  -2.2634
 DB3  H18   H  HCH3  0   0.215  -14.1405  -12.8623  -0.1142
 DB3  H18A  H  HCH3  0   0.225  -15.2345  -12.9038  -1.4935
 DB3  H18B  H  HCH3  0   0.215  -13.4930  -12.9785  -1.7472
 DB3  H1AA  H  HCH1  0   0.228   -2.8616    8.0584   1.0223
 DB3  H2A   H  HCH1  0   0.228   -2.6880    8.8952  -1.2348
 DB3  HO2A  H  HOH1  0   0.458   -4.8211    8.4713  -0.8319
 DB3  H3A   H  HCH1  0   0.217   -2.6527    5.9894  -2.1469
 DB3  HO3A  H  HOH1  0   0.454   -3.6223    7.6466  -3.5693
 DB3  H4A   H  HCH1  0   0.231   -0.3836    6.3710  -2.7974
 DB3  HO4A  H  HOH1  0   0.451   -0.6769    8.7025  -3.1555
 DB3  HO5A  H  HOH1  0   0.455    2.2324    6.0669   0.9610
 DB3  H5M   H  HCH1  0   0.224   -0.7594    5.6009  -0.5953
 DB3  H6AA  H  HCH2  0   0.205    1.3733    7.7529  -0.3960
 DB3  H6AB  H  HCH2  0   0.201    1.5470    6.2170  -1.2500
 DB3  HAB   H  HCH2  0   0.260    0.1259    1.6844   0.1928
 DB3  HABA  H  HCH2  0   0.249    0.5146    3.3247  -0.2704
 DB3  HAC   H  HCH2  0   0.219    2.2102    3.4554   1.5533
 DB3  HACA  H  HCH2  0   0.217    1.8107    1.8263   2.0568
 DB3  HAD   H  HCH2  0   0.208    2.5076    0.9617  -0.1865
 DB3  HADA  H  HCH2  0   0.209    2.9374    2.5869  -0.6778
 DB3  HAE   H  HCH2  0   0.208    4.6327    2.7081   1.1429
 DB3  HAEA  H  HCH2  0   0.206    4.1637    1.1186   1.7034
 DB3  HAF   H  HCH2  0   0.206    4.8686    0.1321  -0.4831
 DB3  HAFA  H  HCH2  0   0.208    5.3694    1.7152  -1.0384
 DB3  HAG   H  HCH2  0   0.209    7.0346    1.8535   0.8140
 DB3  HAGA  H  HCH2  0   0.206    6.4898    0.3113   1.4327
 DB3  HAH   H  HCH2  0   0.209    7.2008   -0.7935  -0.7030
 DB3  HAHA  H  HCH2  0   0.210    7.7891    0.7438  -1.2988
 DB3  HAI   H  HCH2  0   0.214    9.3898    0.8775   0.6226
 DB3  HAIA  H  HCH2  0   0.215    8.7841   -0.6455   1.2344
 DB3  HAJ   H  HCH2  0   0.230    9.5317   -1.7894  -0.8667
 DB3  HAJA  H  HCH2  0   0.229   10.1365   -0.2633  -1.4742
 DB3  HAK   H  H     0   0.230   11.8018   -0.1151   0.3897
 DB3  HAL   H  H     0   0.233   12.7670   -2.1325   1.0732
 DB3  HAM   H  HCH2  0   0.246   11.1253   -4.0499   1.3055
 DB3  HAMA  H  HCH2  0   0.245   10.3088   -3.5324  -0.1567
 DB3  HAN   H  H     0   0.232   12.4526   -4.0212  -1.4784
 DB3  HAO   H  H     0   0.227   12.6059   -5.8717   0.9441
 DB3  HAP   H  HCH2  0   0.226   13.3699   -7.3190  -1.0383
 DB3  HAPA  H  HCH2  0   0.226   13.9622   -5.8706  -1.8301
 DB3  HAQ   H  HCH2  0   0.216   15.5717   -5.5206   0.0704
 DB3  HAQA  H  HCH2  0   0.212   14.9504   -6.9563   0.8553
 DB3  HAR   H  HCH2  0   0.208   15.6655   -8.3317  -1.1262
 DB3  HARA  H  HCH2  0   0.208   16.3238   -6.8926  -1.8733
 DB3  HAS   H  HCH2  0   0.211   17.8876   -6.6089   0.0673
 DB3  HASA  H  HCH2  0   0.211   17.2325   -8.0551   0.7995
 DB3  HAT   H  HCH3  0   0.226   19.3527   -8.5795  -0.4064
 DB3  HATA  H  HCH3  0   0.216   18.0054   -9.4086  -1.1815
 DB3  HATB  H  HCH3  0   0.216   18.6751   -7.9507  -1.9056

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
 DB3  C1   C2    single  1.523  0.020  1.523
 DB3  C1   O1A   single  1.413  0.020  1.413
 DB3  C2   N2    single  1.445  0.020  1.445
 DB3  C2   C3    single  1.544  0.020  1.544
 DB3  N2   CAA   single  1.344  0.020  1.344
 DB3  C3   O3    single  1.408  0.020  1.408
 DB3  C3   C4    single  1.543  0.020  1.543
 DB3  C4   O4    single  1.409  0.020  1.409
 DB3  C4   C5    single  1.528  0.020  1.528
 DB3  C5   C6    single  1.524  0.020  1.524
 DB3  C6   C7    single  1.524  0.020  1.524
 DB3  C7   C8    single  1.524  0.020  1.524
 DB3  C8   C9    single  1.524  0.020  1.524
 DB3  C9   C10   single  1.523  0.020  1.523
 DB3  C10  C11   single  1.524  0.020  1.524
 DB3  C11  C12   single  1.523  0.020  1.523
 DB3  C12  C13   single  1.524  0.020  1.524
 DB3  C13  C14   single  1.523  0.020  1.523
 DB3  C14  C15   single  1.524  0.020  1.524
 DB3  C15  C16   single  1.523  0.020  1.523
 DB3  C16  C17   single  1.524  0.020  1.524
 DB3  C17  C18   single  1.522  0.020  1.522
 DB3  C1A  O1A   single  1.389  0.020  1.389
 DB3  C1A  C2A   single  1.532  0.020  1.532
 DB3  C1A  O6A   single  1.401  0.020  1.401
 DB3  C2A  O2A   single  1.406  0.020  1.406
 DB3  C2A  C3A   single  1.524  0.020  1.524
 DB3  C3A  O3A   single  1.408  0.020  1.408
 DB3  C3A  C4A   single  1.528  0.020  1.528
 DB3  C4A  O4A   single  1.407  0.020  1.407
 DB3  C4A  C5M   single  1.521  0.020  1.521
 DB3  O5A  C6A   single  1.409  0.020  1.409
 DB3  C5M  C6A   single  1.513  0.020  1.513
 DB3  C5M  O6A   single  1.419  0.020  1.419
 DB3  CAA  OAA   double  1.223  0.020  1.223
 DB3  CAA  CAB   single  1.514  0.020  1.514
 DB3  CAB  CAC   single  1.519  0.020  1.519
 DB3  CAC  CAD   single  1.524  0.020  1.524
 DB3  CAD  CAE   single  1.523  0.020  1.523
 DB3  CAE  CAF   single  1.524  0.020  1.524
 DB3  CAF  CAG   single  1.524  0.020  1.524
 DB3  CAG  CAH   single  1.523  0.020  1.523
 DB3  CAH  CAI   single  1.524  0.020  1.524
 DB3  CAI  CAJ   single  1.529  0.020  1.529
 DB3  CAJ  CAK   single  1.497  0.020  1.497
 DB3  CAK  CAL   double  1.332  0.020  1.332
 DB3  CAL  CAM   single  1.502  0.020  1.502
 DB3  CAM  CAN   single  1.501  0.020  1.501
 DB3  CAN  CAO   double  1.330  0.020  1.330
 DB3  CAO  CAP   single  1.496  0.020  1.496
 DB3  CAP  CAQ   single  1.529  0.020  1.529
 DB3  CAQ  CAR   single  1.523  0.020  1.523
 DB3  CAR  CAS   single  1.524  0.020  1.524
 DB3  CAS  CAT   single  1.522  0.020  1.522
 DB3  C1   H1    single  0.970  0.020  1.090
 DB3  C1   H1A   single  0.970  0.020  1.090
 DB3  C2   H2    single  0.970  0.020  1.090
 DB3  N2   HN2   single  0.860  0.020  1.020
 DB3  C3   H3    single  0.970  0.020  1.090
 DB3  O3   HO3   single  0.850  0.020  0.980
 DB3  C4   H4    single  0.970  0.020  1.090
 DB3  O4   HO4   single  0.850  0.020  0.980
 DB3  C5   H5    single  0.970  0.020  1.090
 DB3  C5   H5A   single  0.970  0.020  1.090
 DB3  C6   H6    single  0.970  0.020  1.090
 DB3  C6   H6A   single  0.970  0.020  1.090
 DB3  C7   H7    single  0.970  0.020  1.090
 DB3  C7   H7A   single  0.970  0.020  1.090
 DB3  C8   H8    single  0.970  0.020  1.090
 DB3  C8   H8A   single  0.970  0.020  1.090
 DB3  C9   H9    single  0.970  0.020  1.090
 DB3  C9   H9A   single  0.970  0.020  1.090
 DB3  C10  H10   single  0.970  0.020  1.090
 DB3  C10  H10A  single  0.970  0.020  1.090
 DB3  C11  H11   single  0.970  0.020  1.090
 DB3  C11  H11A  single  0.970  0.020  1.090
 DB3  C12  H12   single  0.970  0.020  1.090
 DB3  C12  H12A  single  0.970  0.020  1.090
 DB3  C13  H13   single  0.970  0.020  1.090
 DB3  C13  H13A  single  0.970  0.020  1.090
 DB3  C14  H14   single  0.970  0.020  1.090
 DB3  C14  H14A  single  0.970  0.020  1.090
 DB3  C15  H15   single  0.970  0.020  1.090
 DB3  C15  H15A  single  0.970  0.020  1.090
 DB3  C16  H16   single  0.970  0.020  1.090
 DB3  C16  H16A  single  0.970  0.020  1.090
 DB3  C17  H17   single  0.970  0.020  1.090
 DB3  C17  H17A  single  0.970  0.020  1.090
 DB3  C18  H18   single  0.970  0.020  1.090
 DB3  C18  H18A  single  0.970  0.020  1.090
 DB3  C18  H18B  single  0.970  0.020  1.090
 DB3  C1A  H1AA  single  0.970  0.020  1.090
 DB3  C2A  H2A   single  0.970  0.020  1.090
 DB3  O2A  HO2A  single  0.850  0.020  0.980
 DB3  C3A  H3A   single  0.970  0.020  1.090
 DB3  O3A  HO3A  single  0.850  0.020  0.980
 DB3  C4A  H4A   single  0.970  0.020  1.090
 DB3  O4A  HO4A  single  0.850  0.020  0.980
 DB3  O5A  HO5A  single  0.850  0.020  0.980
 DB3  C5M  H5M   single  0.970  0.020  1.090
 DB3  C6A  H6AA  single  0.970  0.020  1.090
 DB3  C6A  H6AB  single  0.970  0.020  1.090
 DB3  CAB  HAB   single  0.970  0.020  1.090
 DB3  CAB  HABA  single  0.970  0.020  1.090
 DB3  CAC  HAC   single  0.970  0.020  1.090
 DB3  CAC  HACA  single  0.970  0.020  1.090
 DB3  CAD  HAD   single  0.970  0.020  1.090
 DB3  CAD  HADA  single  0.970  0.020  1.090
 DB3  CAE  HAE   single  0.970  0.020  1.090
 DB3  CAE  HAEA  single  0.970  0.020  1.090
 DB3  CAF  HAF   single  0.970  0.020  1.090
 DB3  CAF  HAFA  single  0.970  0.020  1.090
 DB3  CAG  HAG   single  0.970  0.020  1.090
 DB3  CAG  HAGA  single  0.970  0.020  1.090
 DB3  CAH  HAH   single  0.970  0.020  1.090
 DB3  CAH  HAHA  single  0.970  0.020  1.090
 DB3  CAI  HAI   single  0.970  0.020  1.090
 DB3  CAI  HAIA  single  0.970  0.020  1.090
 DB3  CAJ  HAJ   single  0.970  0.020  1.090
 DB3  CAJ  HAJA  single  0.970  0.020  1.090
 DB3  CAK  HAK   single  0.930  0.020  1.080
 DB3  CAL  HAL   single  0.930  0.020  1.080
 DB3  CAM  HAM   single  0.970  0.020  1.090
 DB3  CAM  HAMA  single  0.970  0.020  1.090
 DB3  CAN  HAN   single  0.930  0.020  1.080
 DB3  CAO  HAO   single  0.930  0.020  1.080
 DB3  CAP  HAP   single  0.970  0.020  1.090
 DB3  CAP  HAPA  single  0.970  0.020  1.090
 DB3  CAQ  HAQ   single  0.970  0.020  1.090
 DB3  CAQ  HAQA  single  0.970  0.020  1.090
 DB3  CAR  HAR   single  0.970  0.020  1.090
 DB3  CAR  HARA  single  0.970  0.020  1.090
 DB3  CAS  HAS   single  0.970  0.020  1.090
 DB3  CAS  HASA  single  0.970  0.020  1.090
 DB3  CAT  HAT   single  0.970  0.020  1.090
 DB3  CAT  HATA  single  0.970  0.020  1.090
 DB3  CAT  HATB  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
 DB3  H1A   C1   H1    107.55  3.000
 DB3  H1A   C1   O1A   111.27  3.000
 DB3  H1    C1   O1A   110.60  3.000
 DB3  H1A   C1   C2    107.24  3.000
 DB3  H1    C1   C2    111.32  3.000
 DB3  O1A   C1   C2    108.81  3.000
 DB3  H2    C2   C3    109.02  3.000
 DB3  H2    C2   N2    107.58  3.000
 DB3  C3    C2   N2    110.46  3.000
 DB3  H2    C2   C1    106.62  3.000
 DB3  C3    C2   C1    113.46  3.000
 DB3  N2    C2   C1    109.47  3.000
 DB3  HN2   N2   CAA   118.29  3.000
 DB3  HN2   N2   C2    117.35  3.000
 DB3  CAA   N2   C2    124.36  3.000
 DB3  H3    C3   C4    108.83  3.000
 DB3  H3    C3   O3    105.48  3.000
 DB3  C4    C3   O3    109.58  3.000
 DB3  H3    C3   C2    108.33  3.000
 DB3  C4    C3   C2    113.13  3.000
 DB3  O3    C3   C2    111.17  3.000
 DB3  HO3   O3   C3    108.67  3.000
 DB3  H4    C4   C5    108.40  3.000
 DB3  H4    C4   O4    104.74  3.000
 DB3  C5    C4   O4    111.69  3.000
 DB3  H4    C4   C3    107.15  3.000
 DB3  C5    C4   C3    111.55  3.000
 DB3  O4    C4   C3    112.88  3.000
 DB3  HO4   O4   C4    108.70  3.000
 DB3  H5A   C5   H5    106.09  3.000
 DB3  H5A   C5   C6    109.44  3.000
 DB3  H5    C5   C6    109.29  3.000
 DB3  H5A   C5   C4    109.21  3.000
 DB3  H5    C5   C4    109.12  3.000
 DB3  C6    C5   C4    113.42  3.000
 DB3  H6A   C6   H6    106.19  3.000
 DB3  H6A   C6   C7    109.12  3.000
 DB3  H6    C6   C7    109.12  3.000
 DB3  H6A   C6   C5    109.59  3.000
 DB3  H6    C6   C5    109.79  3.000
 DB3  C7    C6   C5    112.82  3.000
 DB3  H7A   C7   H7    106.03  3.000
 DB3  H7A   C7   C8    109.11  3.000
 DB3  H7    C7   C8    109.59  3.000
 DB3  H7A   C7   C6    109.46  3.000
 DB3  H7    C7   C6    109.54  3.000
 DB3  C8    C7   C6    112.89  3.000
 DB3  H8A   C8   H8    105.98  3.000
 DB3  H8A   C8   C9    109.28  3.000
 DB3  H8    C8   C9    109.28  3.000
 DB3  H8A   C8   C7    109.49  3.000
 DB3  H8    C8   C7    109.00  3.000
 DB3  C9    C8   C7    113.53  3.000
 DB3  H9A   C9   H9    105.98  3.000
 DB3  H9A   C9   C10   109.20  3.000
 DB3  H9    C9   C10   109.49  3.000
 DB3  H9A   C9   C8    109.37  3.000
 DB3  H9    C9   C8    109.43  3.000
 DB3  C10   C9   C8    113.13  3.000
 DB3  H10A  C10  H10   105.95  3.000
 DB3  H10A  C10  C11   109.31  3.000
 DB3  H10   C10  C11   109.29  3.000
 DB3  H10A  C10  C9    109.44  3.000
 DB3  H10   C10  C9    109.16  3.000
 DB3  C11   C10  C9    113.42  3.000
 DB3  H11A  C11  H11   105.96  3.000
 DB3  H11A  C11  C12   109.26  3.000
 DB3  H11   C11  C12   109.43  3.000
 DB3  H11A  C11  C10   109.32  3.000
 DB3  H11   C11  C10   109.39  3.000
 DB3  C12   C11  C10   113.22  3.000
 DB3  H12A  C12  H12   105.95  3.000
 DB3  H12A  C12  C13   109.31  3.000
 DB3  H12   C12  C13   109.31  3.000
 DB3  H12A  C12  C11   109.38  3.000
 DB3  H12   C12  C11   109.27  3.000
 DB3  C13   C12  C11   113.35  3.000
 DB3  H13A  C13  H13   105.96  3.000
 DB3  H13A  C13  C14   109.29  3.000
 DB3  H13   C13  C14   109.40  3.000
 DB3  H13A  C13  C12   109.31  3.000
 DB3  H13   C13  C12   109.36  3.000
 DB3  C14   C13  C12   113.26  3.000
 DB3  H14A  C14  H14   105.95  3.000
 DB3  H14A  C14  C15   109.30  3.000
 DB3  H14   C14  C15   109.33  3.000
 DB3  H14A  C14  C13   109.35  3.000
 DB3  H14   C14  C13   109.32  3.000
 DB3  C15   C14  C13   113.33  3.000
 DB3  H15A  C15  H15   105.96  3.000
 DB3  H15A  C15  C16   109.31  3.000
 DB3  H15   C15  C16   109.39  3.000
 DB3  H15A  C15  C14   109.32  3.000
 DB3  H15   C15  C14   109.34  3.000
 DB3  C16   C15  C14   113.26  3.000
 DB3  H16A  C16  H16   105.93  3.000
 DB3  H16A  C16  C17   109.21  3.000
 DB3  H16   C16  C17   109.30  3.000
 DB3  H16A  C16  C15   109.37  3.000
 DB3  H16   C16  C15   109.36  3.000
 DB3  C17   C16  C15   113.39  3.000
 DB3  H17A  C17  H17   105.99  3.000
 DB3  H17A  C17  C18   109.48  3.000
 DB3  H17   C17  C18   109.69  3.000
 DB3  H17A  C17  C16   109.33  3.000
 DB3  H17   C17  C16   109.27  3.000
 DB3  C18   C17  C16   112.84  3.000
 DB3  H18B  C18  H18A  107.64  3.000
 DB3  H18B  C18  H18   107.46  3.000
 DB3  H18A  C18  H18   107.58  3.000
 DB3  H18B  C18  C17   111.06  3.000
 DB3  H18A  C18  C17   111.68  3.000
 DB3  H18   C18  C17   111.22  3.000
 DB3  H1AA  C1A  O6A   105.02  3.000
 DB3  H1AA  C1A  C2A   109.96  3.000
 DB3  O6A   C1A  C2A   109.87  3.000
 DB3  H1AA  C1A  O1A   110.88  3.000
 DB3  O6A   C1A  O1A   112.41  3.000
 DB3  C2A   C1A  O1A   108.66  3.000
 DB3  C1A   O1A  C1    115.08  3.000
 DB3  H2A   C2A  C3A   108.20  3.000
 DB3  H2A   C2A  O2A   110.86  3.000
 DB3  C3A   C2A  O2A   108.07  3.000
 DB3  H2A   C2A  C1A   106.76  3.000
 DB3  C3A   C2A  C1A   110.25  3.000
 DB3  O2A   C2A  C1A   112.62  3.000
 DB3  HO2A  O2A  C2A   108.86  3.000
 DB3  H3A   C3A  C4A   107.72  3.000
 DB3  H3A   C3A  O3A   110.66  3.000
 DB3  C4A   C3A  O3A   107.69  3.000
 DB3  H3A   C3A  C2A   108.82  3.000
 DB3  C4A   C3A  C2A   110.05  3.000
 DB3  O3A   C3A  C2A   111.81  3.000
 DB3  HO3A  O3A  C3A   108.39  3.000
 DB3  H4A   C4A  C5M   107.65  3.000
 DB3  H4A   C4A  O4A   111.01  3.000
 DB3  C5M   C4A  O4A   109.19  3.000
 DB3  H4A   C4A  C3A   108.25  3.000
 DB3  C5M   C4A  C3A   108.76  3.000
 DB3  O4A   C4A  C3A   111.85  3.000
 DB3  HO4A  O4A  C4A   107.87  3.000
 DB3  HO5A  O5A  C6A   108.03  3.000
 DB3  H5M   C5M  O6A   110.14  3.000
 DB3  H5M   C5M  C6A   107.28  3.000
 DB3  O6A   C5M  C6A   108.18  3.000
 DB3  H5M   C5M  C4A   106.72  3.000
 DB3  O6A   C5M  C4A   111.27  3.000
 DB3  C6A   C5M  C4A   113.16  3.000
 DB3  H6AB  C6A  H6AA  107.16  3.000
 DB3  H6AB  C6A  C5M   107.81  3.000
 DB3  H6AA  C6A  C5M   110.24  3.000
 DB3  H6AB  C6A  O5A   111.67  3.000
 DB3  H6AA  C6A  O5A   111.72  3.000
 DB3  C5M   C6A  O5A   108.18  3.000
 DB3  C5M   O6A  C1A   114.33  3.000
 DB3  CAB   CAA  OAA   122.54  3.000
 DB3  CAB   CAA  N2    114.60  3.000
 DB3  OAA   CAA  N2    122.84  3.000
 DB3  HABA  CAB  HAB   105.98  3.000
 DB3  HABA  CAB  CAC   110.01  3.000
 DB3  HAB   CAB  CAC   109.88  3.000
 DB3  HABA  CAB  CAA   109.52  3.000
 DB3  HAB   CAB  CAA   107.49  3.000
 DB3  CAC   CAB  CAA   113.64  3.000
 DB3  HACA  CAC  HAC   106.51  3.000
 DB3  HACA  CAC  CAD   109.11  3.000
 DB3  HAC   CAC  CAD   109.50  3.000
 DB3  HACA  CAC  CAB   109.69  3.000
 DB3  HAC   CAC  CAB   109.32  3.000
 DB3  CAD   CAC  CAB   112.53  3.000
 DB3  HADA  CAD  HAD   106.12  3.000
 DB3  HADA  CAD  CAE   109.61  3.000
 DB3  HAD   CAD  CAE   109.27  3.000
 DB3  HADA  CAD  CAC   109.75  3.000
 DB3  HAD   CAD  CAC   109.39  3.000
 DB3  CAE   CAD  CAC   112.49  3.000
 DB3  HAEA  CAE  HAE   105.94  3.000
 DB3  HAEA  CAE  CAF   108.85  3.000
 DB3  HAE   CAE  CAF   109.49  3.000
 DB3  HAEA  CAE  CAD   109.08  3.000
 DB3  HAE   CAE  CAD   109.42  3.000
 DB3  CAF   CAE  CAD   113.76  3.000
 DB3  HAFA  CAF  HAF   106.07  3.000
 DB3  HAFA  CAF  CAG   109.73  3.000
 DB3  HAF   CAF  CAG   109.25  3.000
 DB3  HAFA  CAF  CAE   109.70  3.000
 DB3  HAF   CAF  CAE   109.19  3.000
 DB3  CAG   CAF  CAE   112.69  3.000
 DB3  HAGA  CAG  HAG   105.86  3.000
 DB3  HAGA  CAG  CAH   108.95  3.000
 DB3  HAG   CAG  CAH   109.44  3.000
 DB3  HAGA  CAG  CAF   108.95  3.000
 DB3  HAG   CAG  CAF   109.48  3.000
 DB3  CAH   CAG  CAF   113.85  3.000
 DB3  HAHA  CAH  HAH   106.04  3.000
 DB3  HAHA  CAH  CAI   109.57  3.000
 DB3  HAH   CAH  CAI   109.29  3.000
 DB3  HAHA  CAH  CAG   109.81  3.000
 DB3  HAH   CAH  CAG   109.31  3.000
 DB3  CAI   CAH  CAG   112.61  3.000
 DB3  HAIA  CAI  HAI   106.03  3.000
 DB3  HAIA  CAI  CAJ   109.08  3.000
 DB3  HAI   CAI  CAJ   109.41  3.000
 DB3  HAIA  CAI  CAH   109.24  3.000
 DB3  HAI   CAI  CAH   109.52  3.000
 DB3  CAJ   CAI  CAH   113.31  3.000
 DB3  HAJA  CAJ  HAJ   106.25  3.000
 DB3  HAJA  CAJ  CAK   109.10  3.000
 DB3  HAJ   CAJ  CAK   111.37  3.000
 DB3  HAJA  CAJ  CAI   108.79  3.000
 DB3  HAJ   CAJ  CAI   109.44  3.000
 DB3  CAK   CAJ  CAI   111.71  3.000
 DB3  HAK   CAK  CAL   117.31  3.000
 DB3  HAK   CAK  CAJ   114.87  3.000
 DB3  CAL   CAK  CAJ   127.79  3.000
 DB3  HAL   CAL  CAM   114.75  3.000
 DB3  HAL   CAL  CAK   117.82  3.000
 DB3  CAM   CAL  CAK   127.42  3.000
 DB3  HAMA  CAM  HAM   106.52  3.000
 DB3  HAMA  CAM  CAN   109.79  3.000
 DB3  HAM   CAM  CAN   109.27  3.000
 DB3  HAMA  CAM  CAL   110.54  3.000
 DB3  HAM   CAM  CAL   109.48  3.000
 DB3  CAN   CAM  CAL   111.13  3.000
 DB3  HAN   CAN  CAO   119.25  3.000
 DB3  HAN   CAN  CAM   115.88  3.000
 DB3  CAO   CAN  CAM   124.86  3.000
 DB3  HAO   CAO  CAP   115.83  3.000
 DB3  HAO   CAO  CAN   118.74  3.000
 DB3  CAP   CAO  CAN   125.43  3.000
 DB3  HAPA  CAP  HAP   106.38  3.000
 DB3  HAPA  CAP  CAQ   109.90  3.000
 DB3  HAP   CAP  CAQ   108.47  3.000
 DB3  HAPA  CAP  CAO   110.11  3.000
 DB3  HAP   CAP  CAO   109.43  3.000
 DB3  CAQ   CAP  CAO   112.36  3.000
 DB3  HAQA  CAQ  HAQ   106.09  3.000
 DB3  HAQA  CAQ  CAR   109.41  3.000
 DB3  HAQ   CAQ  CAR   109.59  3.000
 DB3  HAQA  CAQ  CAP   109.11  3.000
 DB3  HAQ   CAQ  CAP   109.40  3.000
 DB3  CAR   CAQ  CAP   113.00  3.000
 DB3  HARA  CAR  HAR   105.97  3.000
 DB3  HARA  CAR  CAS   109.32  3.000
 DB3  HAR   CAR  CAS   109.30  3.000
 DB3  HARA  CAR  CAQ   109.40  3.000
 DB3  HAR   CAR  CAQ   109.40  3.000
 DB3  CAS   CAR  CAQ   113.20  3.000
 DB3  HASA  CAS  HAS   106.01  3.000
 DB3  HASA  CAS  CAT   109.65  3.000
 DB3  HAS   CAS  CAT   109.62  3.000
 DB3  HASA  CAS  CAR   109.19  3.000
 DB3  HAS   CAS  CAR   109.37  3.000
 DB3  CAT   CAS  CAR   112.78  3.000
 DB3  HATB  CAT  HATA  107.46  3.000
 DB3  HATB  CAT  HAT   107.63  3.000
 DB3  HATA  CAT  HAT   107.66  3.000
 DB3  HATB  CAT  CAS   111.09  3.000
 DB3  HATA  CAT  CAS   111.12  3.000
 DB3  HAT   CAT  CAS   111.68  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
 DB3  CONST_01  OAA  CAA  N2   C2      0.00   0.0  0
 DB3  CONST_02  CAB  CAA  N2   C2    180.00   0.0  0
 DB3  CONST_03  HN2  N2   CAA  OAA   180.00   0.0  0
 DB3  Var_01    H1   C1   O1A  C1A    81.28  30.0  1
 DB3  Var_02    CAM  CAL  CAK  CAJ     2.52   0.0  2
 DB3  Var_03    CAP  CAO  CAN  CAM  -178.64   0.0  2
 DB3  Var_04    CAC  CAB  CAA  N2    163.12  30.0  3
 DB3  Var_05    C7   C6   C5   C4    175.06  30.0  3
 DB3  Var_06    C8   C7   C6   C5    174.61  30.0  3
 DB3  Var_07    C9   C8   C7   C6    178.32  30.0  3
 DB3  Var_08    C10  C9   C8   C7    176.37  30.0  3
 DB3  Var_09    C11  C10  C9   C8    179.21  30.0  3
 DB3  Var_10    C12  C11  C10  C9    178.19  30.0  3
 DB3  Var_11    C13  C12  C11  C10   179.71  30.0  3
 DB3  Var_12    C14  C13  C12  C11   179.20  30.0  3
 DB3  Var_13    C15  C14  C13  C12   179.84  30.0  3
 DB3  Var_14    C16  C15  C14  C13   179.61  30.0  3
 DB3  Var_15    C17  C16  C15  C14   179.75  30.0  3
 DB3  Var_16    C18  C17  C16  C15   179.85  30.0  3
 DB3  Var_17    CAD  CAC  CAB  CAA   177.13  30.0  3
 DB3  Var_18    CAE  CAD  CAC  CAB  -178.85  30.0  3
 DB3  Var_19    CAF  CAE  CAD  CAC   176.37  30.0  3
 DB3  Var_20    CAG  CAF  CAE  CAD  -178.35  30.0  3
 DB3  Var_21    CAH  CAG  CAF  CAE   176.32  30.0  3
 DB3  Var_22    CAI  CAH  CAG  CAF  -177.73  30.0  3
 DB3  Var_23    CAJ  CAI  CAH  CAG   178.48  30.0  3
 DB3  Var_24    CAK  CAJ  CAI  CAH   178.84  30.0  3
 DB3  Var_25    CAL  CAK  CAJ  CAI   114.18  30.0  3
 DB3  Var_26    CAN  CAM  CAL  CAK   118.61  30.0  3
 DB3  Var_27    CAO  CAN  CAM  CAL   118.69  30.0  3
 DB3  Var_28    CAQ  CAP  CAO  CAN   123.22  30.0  3
 DB3  Var_29    CAR  CAQ  CAP  CAO   178.70  30.0  3
 DB3  Var_30    CAS  CAR  CAQ  CAP  -178.04  30.0  3
 DB3  Var_31    CAT  CAS  CAR  CAQ  -179.49  30.0  3
 DB3  Var_32    H18  C18  C17  C16    59.46  30.0  3
 DB3  Var_33    HAT  CAT  CAS  CAR  -179.39  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
 DB3  chir_01  C2   C1   N2   C3   positiv
 DB3  chir_02  C3   O3   C2   C4   negativ
 DB3  chir_03  C4   O4   C3   C5   negativ
 DB3  chir_04  C1A  O6A  O1A  C2A  positiv
 DB3  chir_05  C2A  O2A  C1A  C3A  negativ
 DB3  chir_06  C3A  O3A  C2A  C4A  positiv
 DB3  chir_07  C4A  O4A  C5M  C3A  negativ
 DB3  chir_08  C5M  O6A  C4A  C6A  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
 DB3  plan-1  C2   0.020
 DB3  plan-1  N2   0.020
 DB3  plan-1  CAA  0.020
 DB3  plan-1  OAA  0.020
 DB3  plan-1  CAB  0.020
 DB3  plan-1  HN2  0.020
 DB3  plan-2  CAJ  0.020
 DB3  plan-2  CAK  0.020
 DB3  plan-2  CAL  0.020
 DB3  plan-2  CAM  0.020
 DB3  plan-2  HAK  0.020
 DB3  plan-2  HAL  0.020
 DB3  plan-3  CAM  0.020
 DB3  plan-3  CAN  0.020
 DB3  plan-3  CAO  0.020
 DB3  plan-3  CAP  0.020
 DB3  plan-3  HAN  0.020
 DB3  plan-3  HAO  0.020

