# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 02:01:14 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]13O)C
#
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
 DBK  DBK  '(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate'  ligand  96  44  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DBK
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
 DBK  C1    C  CR15  0  -0.323    3.6784   0.6517   0.8774
 DBK  C2    C  CH2   0  -0.503    4.7428  -0.4643   0.8274
 DBK  C3    C  CR15  0  -0.001    4.9150  -0.8509  -0.6443
 DBK  O3    O  O2    0  -0.468    4.5645  -2.2194  -0.9067
 DBK  C4    C  CR5   0   0.052    3.9333  -0.0003  -1.3926
 DBK  C5    C  CR5   0   0.076    3.2848   0.8265  -0.5704
 DBK  O5    O  O     0  -0.445    2.7088   2.5653  -2.1498
 DBK  C6    C  CR15  0   0.018    2.2263   1.7781  -1.0378
 DBK  O6    O  OH1   0  -0.656    2.8964   3.4762   0.4405
 DBK  C7    C  CR5   0   0.155    1.7428   2.8489  -0.0568
 DBK  O7    O  O2    0  -0.468   -0.1806   1.5377   0.5920
 DBK  C8    C  CH1   0  -0.038    0.8794   2.3361   1.0995
 DBK  C9    C  CH2   0  -0.457    1.6426   1.5623   2.1720
 DBK  C10   C  CT    0   0.229    2.4725   0.3265   1.7924
 DBK  O10   O  O     0  -0.453    4.3342   1.3764   3.6969
 DBK  C11   C  CR5   0   0.050    1.0801   3.8393  -1.0447
 DBK  O11   O  OH1   0  -0.651   -0.1109   3.2677  -1.5324
 DBK  C12   C  CR5   0   0.597    2.1080   3.7530  -2.1804
 DBK  O12   O  O     0  -0.416    2.3432   4.5674  -3.0278
 DBK  C21   C  C     0   0.571    5.4298  -3.1673  -0.5600
 DBK  C22   C  C     0  -0.057    4.9168  -4.5181  -0.8882
 DBK  C23   C  CH3   0  -0.700    3.5070  -4.6383  -1.3962
 DBK  C24   C  C1    0  -0.214    5.6904  -5.6016  -0.7294
 DBK  C25   C  CH3   0  -0.701    7.1034  -5.7049  -0.2527
 DBK  C26   C  CH3   0  -0.737    3.8073  -0.1306  -2.8740
 DBK  C27   C  C     0   0.634   -1.4435   1.9601   0.6867
 DBK  C28   C  CH2   0  -0.591   -2.3783   0.9999   0.0086
 DBK  C31   C  CH3   0  -0.670    1.6300  -0.8001   1.2067
 DBK  C33   C  CH3   0  -0.763    4.0938  -0.6002   5.0340
 DBK  C34   C  CH3   0  -0.717    0.8618   5.2475  -0.5359
 DBK  C35   C  CH2   0  -0.420   -3.8385   1.2071   0.3792
 DBK  C36   C  CH2   0  -0.416   -4.7476   0.1751  -0.2758
 DBK  C37   C  CH2   0  -0.412   -6.2115   0.3562   0.1054
 DBK  C38   C  CH2   0  -0.412   -7.1289  -0.6964  -0.5037
 DBK  C39   C  CH2   0  -0.411   -8.5909  -0.5135  -0.1150
 DBK  C40   C  CH2   0  -0.411   -9.5095  -1.5795  -0.6991
 DBK  C41   C  CH2   0  -0.411  -10.9714  -1.3918  -0.3121
 DBK  C42   C  CH2   0  -0.406  -11.8897  -2.4627  -0.8874
 DBK  C43   C  CH2   0  -0.418  -13.3533  -2.2725  -0.5072
 DBK  C44   C  CH3   0  -0.663  -14.2601  -3.3477  -1.0899
 DBK  H1    H  HCR5  0   0.284    4.1374   1.5704   1.2370
 DBK  H2    H  HCH2  0   0.266    5.6842  -0.1105   1.2449
 DBK  H2A   H  HCH2  0   0.260    4.4516  -1.3362   1.4134
 DBK  H3    H  HCR5  0   0.260    5.9363  -0.6821  -0.9986
 DBK  H6    H  HCR5  0   0.291    1.3679   1.2017  -1.3958
 DBK  HO6   H  HOH1  0   0.466    2.6555   4.1674   1.0686
 DBK  H8    H  HCH1  0   0.282    0.4656   3.2095   1.6135
 DBK  H9    H  HCH2  0   0.266    2.2880   2.2800   2.6770
 DBK  H9A   H  HCH2  0   0.266    0.8988   1.2574   2.9136
 DBK  HO11  H  HOH1  0   0.467   -0.5517   3.9036  -2.1079
 DBK  H23   H  HCH3  0   0.241    3.3661  -4.1140  -2.3426
 DBK  H23A  H  HCH3  0   0.239    3.2515  -5.6847  -1.5565
 DBK  H23B  H  HCH3  0   0.240    2.7846  -4.2236  -0.6914
 DBK  H24   H  H     0   0.256    5.2248  -6.5484  -0.9850
 DBK  H25   H  HCH3  0   0.238    7.4633  -6.7238  -0.3804
 DBK  H25A  H  HCH3  0   0.249    7.7756  -5.0360  -0.7881
 DBK  H25B  H  HCH3  0   0.251    7.1896  -5.4545   0.8058
 DBK  H26   H  HCH3  0   0.246    3.9498  -1.1655  -3.1847
 DBK  H26A  H  HCH3  0   0.248    2.8366   0.1928  -3.2453
 DBK  H26B  H  HCH3  0   0.252    4.5701   0.4631  -3.3826
 DBK  H28   H  HCH2  0   0.276   -2.2354   1.1181  -1.0714
 DBK  H28A  H  HCH2  0   0.265   -2.0615  -0.0212   0.2380
 DBK  H31   H  HCH3  0   0.242    2.2354  -1.6962   1.0622
 DBK  H31A  H  HCH3  0   0.246    0.7998  -1.0519   1.8668
 DBK  H31B  H  HCH3  0   0.243    1.2128  -0.5371   0.2391
 DBK  H33   H  HCH3  0   0.268    3.1704  -0.9643   5.4824
 DBK  H33A  H  HCH3  0   0.274    4.6567  -1.4727   4.6974
 DBK  H33B  H  HCH3  0   0.260    4.6799  -0.0783   5.7851
 DBK  H34   H  HCH3  0   0.247    1.7841   5.7366  -0.2275
 DBK  H34A  H  HCH3  0   0.262    0.4327   5.8637  -1.3276
 DBK  H34B  H  HCH3  0   0.260    0.1634   5.2507   0.3013
 DBK  H35   H  HCH2  0   0.224   -3.9533   1.1477   1.4654
 DBK  H35A  H  HCH2  0   0.225   -4.1578   2.2110   0.0881
 DBK  H36   H  HCH2  0   0.213   -4.6430   0.2305  -1.3649
 DBK  H36A  H  HCH2  0   0.212   -4.4206  -0.8305   0.0106
 DBK  H37   H  HCH2  0   0.208   -6.3063   0.3288   1.1967
 DBK  H37A  H  HCH2  0   0.209   -6.5465   1.3528  -0.2026
 DBK  H38   H  HCH2  0   0.207   -7.0364  -0.6735  -1.5952
 DBK  H38A  H  HCH2  0   0.207   -6.7929  -1.6917  -0.1920
 DBK  H39   H  HCH2  0   0.206   -8.6789  -0.5198   0.9772
 DBK  H39A  H  HCH2  0   0.206   -8.9314   0.4761  -0.4398
 DBK  H40   H  HCH2  0   0.206   -9.4198  -1.5780  -1.7912
 DBK  H40A  H  HCH2  0   0.206   -9.1712  -2.5681  -0.3693
 DBK  H41   H  HCH2  0   0.206  -11.0601  -1.3869   0.7801
 DBK  H41A  H  HCH2  0   0.206  -11.3112  -0.4054  -0.6472
 DBK  H42   H  HCH2  0   0.205  -11.7980  -2.4716  -1.9794
 DBK  H42A  H  HCH2  0   0.205  -11.5534  -3.4490  -0.5484
 DBK  H43   H  HCH2  0   0.209  -13.4460  -2.2656   0.5834
 DBK  H43A  H  HCH2  0   0.210  -13.6898  -1.2876  -0.8456
 DBK  H44   H  HCH3  0   0.226  -15.3026  -3.1901  -0.8109
 DBK  H44A  H  HCH3  0   0.215  -14.2076  -3.3577  -2.1804
 DBK  H44B  H  HCH3  0   0.216  -13.9709  -4.3400  -0.7388
 DBK  O9    O  O2    0  -0.484    2.9326  -0.2594   3.0452
 DBK  C32   C  C     0   0.571    3.8130   0.3022   3.8664
 DBK  O4    O  O     0  -0.454    6.4922  -2.9244  -0.0340
 DBK  O8    O  O     0  -0.447   -1.7729   2.9692   1.2535

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
 DBK  C1   C2    single  1.543  0.020  1.543
 DBK  C1   C5    single  1.511  0.020  1.511
 DBK  C1   C10   single  1.548  0.020  1.548
 DBK  C2   C3    single  1.531  0.020  1.531
 DBK  C3   O3    single  1.437  0.020  1.437
 DBK  C3   C4    single  1.499  0.020  1.499
 DBK  O3   C21   single  1.329  0.020  1.329
 DBK  C4   C5    double  1.334  0.020  1.334
 DBK  C4   C26   single  1.492  0.020  1.492
 DBK  O4   C21   double  1.210  0.020  1.210
 DBK  C5   C6    single  1.498  0.020  1.498
 DBK  O5   C6    single  1.445  0.020  1.445
 DBK  O5   C12   single  1.331  0.020  1.331
 DBK  C6   C7    single  1.531  0.020  1.531
 DBK  O6   C7    single  1.404  0.020  1.404
 DBK  C7   C8    single  1.532  0.020  1.532
 DBK  C7   C11   single  1.548  0.020  1.548
 DBK  O7   C8    single  1.421  0.020  1.421
 DBK  O7   C27   single  1.335  0.020  1.335
 DBK  C8   C9    single  1.527  0.020  1.527
 DBK  O8   C27   double  1.203  0.020  1.203
 DBK  C9   C10   single  1.536  0.020  1.536
 DBK  O9   C10   single  1.458  0.020  1.458
 DBK  O9   C32   single  1.328  0.020  1.328
 DBK  C10  C31   single  1.524  0.020  1.524
 DBK  O10  C32   double  1.206  0.020  1.206
 DBK  C11  O11   single  1.408  0.020  1.408
 DBK  C11  C12   single  1.534  0.020  1.534
 DBK  C11  C34   single  1.513  0.020  1.513
 DBK  C12  O12   double  1.199  0.020  1.199
 DBK  C21  C22   single  1.482  0.020  1.482
 DBK  C22  C23   single  1.503  0.020  1.503
 DBK  C22  C24   double  1.341  0.020  1.341
 DBK  C24  C25   single  1.495  0.020  1.495
 DBK  C27  C28   single  1.502  0.020  1.502
 DBK  C28  C35   single  1.521  0.020  1.521
 DBK  C32  C33   single  1.502  0.020  1.502
 DBK  C35  C36   single  1.523  0.020  1.523
 DBK  C36  C37   single  1.524  0.020  1.524
 DBK  C37  C38   single  1.523  0.020  1.523
 DBK  C38  C39   single  1.524  0.020  1.524
 DBK  C39  C40   single  1.524  0.020  1.524
 DBK  C40  C41   single  1.524  0.020  1.524
 DBK  C41  C42   single  1.523  0.020  1.523
 DBK  C42  C43   single  1.524  0.020  1.524
 DBK  C43  C44   single  1.522  0.020  1.522
 DBK  C1   H1    single  0.970  0.020  1.090
 DBK  C2   H2    single  0.970  0.020  1.090
 DBK  C2   H2A   single  0.970  0.020  1.090
 DBK  C3   H3    single  0.970  0.020  1.090
 DBK  C6   H6    single  0.970  0.020  1.090
 DBK  O6   HO6   single  0.850  0.020  0.980
 DBK  C8   H8    single  0.970  0.020  1.090
 DBK  C9   H9    single  0.970  0.020  1.090
 DBK  C9   H9A   single  0.970  0.020  1.090
 DBK  O11  HO11  single  0.850  0.020  0.980
 DBK  C23  H23   single  0.970  0.020  1.090
 DBK  C23  H23A  single  0.970  0.020  1.090
 DBK  C23  H23B  single  0.970  0.020  1.090
 DBK  C24  H24   single  0.930  0.020  1.080
 DBK  C25  H25   single  0.970  0.020  1.090
 DBK  C25  H25A  single  0.970  0.020  1.090
 DBK  C25  H25B  single  0.970  0.020  1.090
 DBK  C26  H26   single  0.970  0.020  1.090
 DBK  C26  H26A  single  0.970  0.020  1.090
 DBK  C26  H26B  single  0.970  0.020  1.090
 DBK  C28  H28   single  0.970  0.020  1.090
 DBK  C28  H28A  single  0.970  0.020  1.090
 DBK  C31  H31   single  0.970  0.020  1.090
 DBK  C31  H31A  single  0.970  0.020  1.090
 DBK  C31  H31B  single  0.970  0.020  1.090
 DBK  C33  H33   single  0.970  0.020  1.090
 DBK  C33  H33A  single  0.970  0.020  1.090
 DBK  C33  H33B  single  0.970  0.020  1.090
 DBK  C34  H34   single  0.970  0.020  1.090
 DBK  C34  H34A  single  0.970  0.020  1.090
 DBK  C34  H34B  single  0.970  0.020  1.090
 DBK  C35  H35   single  0.970  0.020  1.090
 DBK  C35  H35A  single  0.970  0.020  1.090
 DBK  C36  H36   single  0.970  0.020  1.090
 DBK  C36  H36A  single  0.970  0.020  1.090
 DBK  C37  H37   single  0.970  0.020  1.090
 DBK  C37  H37A  single  0.970  0.020  1.090
 DBK  C38  H38   single  0.970  0.020  1.090
 DBK  C38  H38A  single  0.970  0.020  1.090
 DBK  C39  H39   single  0.970  0.020  1.090
 DBK  C39  H39A  single  0.970  0.020  1.090
 DBK  C40  H40   single  0.970  0.020  1.090
 DBK  C40  H40A  single  0.970  0.020  1.090
 DBK  C41  H41   single  0.970  0.020  1.090
 DBK  C41  H41A  single  0.970  0.020  1.090
 DBK  C42  H42   single  0.970  0.020  1.090
 DBK  C42  H42A  single  0.970  0.020  1.090
 DBK  C43  H43   single  0.970  0.020  1.090
 DBK  C43  H43A  single  0.970  0.020  1.090
 DBK  C44  H44   single  0.970  0.020  1.090
 DBK  C44  H44A  single  0.970  0.020  1.090
 DBK  C44  H44B  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
 DBK  H1    C1   C10   108.10  3.000
 DBK  H1    C1   C5    109.20  3.000
 DBK  C10   C1   C5    112.82  3.000
 DBK  H1    C1   C2    109.29  3.000
 DBK  C10   C1   C2    113.86  3.000
 DBK  C5    C1   C2    103.44  3.000
 DBK  H2A   C2   H2    106.54  3.000
 DBK  H2A   C2   C3    110.17  3.000
 DBK  H2    C2   C3    110.69  3.000
 DBK  H2A   C2   C1    112.13  3.000
 DBK  H2    C2   C1    110.42  3.000
 DBK  C3    C2   C1    106.94  3.000
 DBK  H3    C3   C4    111.23  3.000
 DBK  H3    C3   O3    108.39  3.000
 DBK  C4    C3   O3    106.83  3.000
 DBK  H3    C3   C2    112.16  3.000
 DBK  C4    C3   C2    105.24  3.000
 DBK  O3    C3   C2    112.86  3.000
 DBK  C21   O3   C3    118.21  3.000
 DBK  C26   C4   C5    128.66  3.000
 DBK  C26   C4   C3    120.08  3.000
 DBK  C5    C4   C3    111.25  3.000
 DBK  C6    C5   C4    123.01  3.000
 DBK  C6    C5   C1    123.83  3.000
 DBK  C4    C5   C1    113.09  3.000
 DBK  C12   O5   C6    110.67  3.000
 DBK  H6    C6   C7    109.29  3.000
 DBK  H6    C6   O5    107.28  3.000
 DBK  C7    C6   O5    102.56  3.000
 DBK  H6    C6   C5    108.77  3.000
 DBK  C7    C6   C5    117.88  3.000
 DBK  O5    C6   C5    110.50  3.000
 DBK  HO6   O6   C7    110.22  3.000
 DBK  C11   C7   C8    117.04  3.000
 DBK  C11   C7   O6    106.97  3.000
 DBK  C8    C7   O6    110.20  3.000
 DBK  C11   C7   C6    100.01  3.000
 DBK  C8    C7   C6    115.32  3.000
 DBK  O6    C7   C6    106.27  3.000
 DBK  C27   O7   C8    120.18  3.000
 DBK  H8    C8   C9    105.28  3.000
 DBK  H8    C8   O7    109.52  3.000
 DBK  C9    C8   O7    109.82  3.000
 DBK  H8    C8   C7    107.49  3.000
 DBK  C9    C8   C7    114.72  3.000
 DBK  O7    C8   C7    109.82  3.000
 DBK  H9A   C9   H9    105.79  3.000
 DBK  H9A   C9   C10   108.10  3.000
 DBK  H9    C9   C10   108.94  3.000
 DBK  H9A   C9   C8    106.12  3.000
 DBK  H9    C9   C8    106.73  3.000
 DBK  C10   C9   C8    120.28  3.000
 DBK  C31   C10  O9    101.99  3.000
 DBK  C31   C10  C9    113.02  3.000
 DBK  O9    C10  C9    106.35  3.000
 DBK  C31   C10  C1    111.02  3.000
 DBK  O9    C10  C1    110.28  3.000
 DBK  C9    C10  C1    113.44  3.000
 DBK  C34   C11  C12   113.45  3.000
 DBK  C34   C11  O11   111.85  3.000
 DBK  C12   C11  O11   106.71  3.000
 DBK  C34   C11  C7    116.27  3.000
 DBK  C12   C11  C7     98.60  3.000
 DBK  O11   C11  C7    108.87  3.000
 DBK  HO11  O11  C11   109.01  3.000
 DBK  O12   C12  C11   128.06  3.000
 DBK  O12   C12  O5    122.27  3.000
 DBK  C11   C12  O5    109.61  3.000
 DBK  C22   C21  O4    125.68  3.000
 DBK  C22   C21  O3    111.52  3.000
 DBK  O4    C21  O3    122.79  3.000
 DBK  C24   C22  C23   121.10  3.000
 DBK  C24   C22  C21   120.71  3.000
 DBK  C23   C22  C21   118.19  3.000
 DBK  H23B  C23  H23A  107.76  3.000
 DBK  H23B  C23  H23   106.98  3.000
 DBK  H23A  C23  H23   107.69  3.000
 DBK  H23B  C23  C22   111.85  3.000
 DBK  H23A  C23  C22   110.28  3.000
 DBK  H23   C23  C22   112.07  3.000
 DBK  H24   C24  C25   114.86  3.000
 DBK  H24   C24  C22   115.42  3.000
 DBK  C25   C24  C22   129.72  3.000
 DBK  H25B  C25  H25A  106.69  3.000
 DBK  H25B  C25  H25   107.61  3.000
 DBK  H25A  C25  H25   108.25  3.000
 DBK  H25B  C25  C24   111.60  3.000
 DBK  H25A  C25  C24   112.60  3.000
 DBK  H25   C25  C24   109.87  3.000
 DBK  H26B  C26  H26A  107.61  3.000
 DBK  H26B  C26  H26   106.98  3.000
 DBK  H26A  C26  H26   107.54  3.000
 DBK  H26B  C26  C4    110.84  3.000
 DBK  H26A  C26  C4    112.83  3.000
 DBK  H26   C26  C4    110.78  3.000
 DBK  C28   C27  O8    125.34  3.000
 DBK  C28   C27  O7    110.77  3.000
 DBK  O8    C27  O7    123.89  3.000
 DBK  H28A  C28  H28   105.65  3.000
 DBK  H28A  C28  C35   110.75  3.000
 DBK  H28   C28  C35   110.53  3.000
 DBK  H28A  C28  C27   108.78  3.000
 DBK  H28   C28  C27   107.15  3.000
 DBK  C35   C28  C27   113.61  3.000
 DBK  H31B  C31  H31A  107.63  3.000
 DBK  H31B  C31  H31   107.10  3.000
 DBK  H31A  C31  H31   108.24  3.000
 DBK  H31B  C31  C10   112.08  3.000
 DBK  H31A  C31  C10   111.04  3.000
 DBK  H31   C31  C10   110.57  3.000
 DBK  H33B  C33  H33A  108.60  3.000
 DBK  H33B  C33  H33   109.48  3.000
 DBK  H33A  C33  H33   107.27  3.000
 DBK  H33B  C33  C32   110.47  3.000
 DBK  H33A  C33  C32   109.69  3.000
 DBK  H33   C33  C32   111.24  3.000
 DBK  H34B  C34  H34A  107.67  3.000
 DBK  H34B  C34  H34   108.90  3.000
 DBK  H34A  C34  H34   106.56  3.000
 DBK  H34B  C34  C11   110.69  3.000
 DBK  H34A  C34  C11   109.77  3.000
 DBK  H34   C34  C11   113.03  3.000
 DBK  H35A  C35  H35   106.48  3.000
 DBK  H35A  C35  C36   109.47  3.000
 DBK  H35   C35  C36   109.12  3.000
 DBK  H35A  C35  C28   109.93  3.000
 DBK  H35   C35  C28   109.60  3.000
 DBK  C36   C35  C28   112.08  3.000
 DBK  H36A  C36  H36   106.13  3.000
 DBK  H36A  C36  C37   109.30  3.000
 DBK  H36   C36  C37   109.54  3.000
 DBK  H36A  C36  C35   109.35  3.000
 DBK  H36   C36  C35   109.65  3.000
 DBK  C37   C36  C35   112.66  3.000
 DBK  H37A  C37  H37   106.04  3.000
 DBK  H37A  C37  C38   109.39  3.000
 DBK  H37   C37  C38   109.20  3.000
 DBK  H37A  C37  C36   109.37  3.000
 DBK  H37   C37  C36   109.23  3.000
 DBK  C38   C37  C36   113.36  3.000
 DBK  H38A  C38  H38   106.05  3.000
 DBK  H38A  C38  C39   109.31  3.000
 DBK  H38   C38  C39   109.42  3.000
 DBK  H38A  C38  C37   109.22  3.000
 DBK  H38   C38  C37   109.45  3.000
 DBK  C39   C38  C37   113.13  3.000
 DBK  H39A  C39  H39   106.00  3.000
 DBK  H39A  C39  C40   109.32  3.000
 DBK  H39   C39  C40   109.25  3.000
 DBK  H39A  C39  C38   109.33  3.000
 DBK  H39   C39  C38   109.30  3.000
 DBK  C40   C39  C38   113.37  3.000
 DBK  H40A  C40  H40   106.02  3.000
 DBK  H40A  C40  C41   109.33  3.000
 DBK  H40   C40  C41   109.36  3.000
 DBK  H40A  C40  C39   109.25  3.000
 DBK  H40   C40  C39   109.37  3.000
 DBK  C41   C40  C39   113.26  3.000
 DBK  H41A  C41  H41   106.00  3.000
 DBK  H41A  C41  C42   109.29  3.000
 DBK  H41   C41  C42   109.31  3.000
 DBK  H41A  C41  C40   109.31  3.000
 DBK  H41   C41  C40   109.34  3.000
 DBK  C42   C41  C40   113.32  3.000
 DBK  H42A  C42  H42   105.98  3.000
 DBK  H42A  C42  C43   109.26  3.000
 DBK  H42   C42  C43   109.27  3.000
 DBK  H42A  C42  C41   109.32  3.000
 DBK  H42   C42  C41   109.36  3.000
 DBK  C43   C42  C41   113.39  3.000
 DBK  H43A  C43  H43   106.04  3.000
 DBK  H43A  C43  C44   109.52  3.000
 DBK  H43   C43  C44   109.60  3.000
 DBK  H43A  C43  C42   109.29  3.000
 DBK  H43   C43  C42   109.31  3.000
 DBK  C44   C43  C42   112.85  3.000
 DBK  H44B  C44  H44A  107.47  3.000
 DBK  H44B  C44  H44   107.60  3.000
 DBK  H44A  C44  H44   107.62  3.000
 DBK  H44B  C44  C43   111.17  3.000
 DBK  H44A  C44  C43   111.11  3.000
 DBK  H44   C44  C43   111.67  3.000
 DBK  C32   O9   C10   124.79  3.000
 DBK  C33   C32  O10   124.30  3.000
 DBK  C33   C32  O9    110.51  3.000
 DBK  O10   C32  O9    125.17  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
 DBK  Var_01  C11  C12  O5   C6     -1.89  30.0  1
 DBK  Var_02  H26  C26  C4   C3     35.34  30.0  3
 DBK  Var_03  O4   C21  O3   C3      0.13  30.0  3
 DBK  Var_04  O8   C27  O7   C8     -4.31  30.0  3
 DBK  Var_05  O10  C32  O9   C10     1.11  30.0  3
 DBK  Var_06  C25  C24  C22  C21    -0.72   0.0  2
 DBK  Var_07  C23  C22  C21  O3     -6.40  30.0  2
 DBK  Var_08  C35  C28  C27  O7    164.79  30.0  3
 DBK  Var_09  C36  C35  C28  C27  -177.31  30.0  3
 DBK  Var_10  C37  C36  C35  C28   179.04  30.0  3
 DBK  Var_11  C38  C37  C36  C35  -178.05  30.0  3
 DBK  Var_12  C39  C38  C37  C36   179.79  30.0  3
 DBK  Var_13  C40  C39  C38  C37  -178.87  30.0  3
 DBK  Var_14  C41  C40  C39  C38  -179.84  30.0  3
 DBK  Var_15  C42  C41  C40  C39  -179.59  30.0  3
 DBK  Var_16  C43  C42  C41  C40  -179.71  30.0  3
 DBK  Var_17  C44  C43  C42  C41   179.91  30.0  3
 DBK  Var_18  H33  C33  C32  O9    -48.74  30.0  3
 DBK  Var_19  H23  C23  C22  C21    62.37  30.0  3
 DBK  Var_20  H25  C25  C24  C22  -172.05  30.0  3
 DBK  Var_21  H44  C44  C43  C42  -179.67  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
 DBK  chir_01  C1   C2   C5   C10  negativ
 DBK  chir_02  C3   O3   C2   C4   positiv
 DBK  chir_03  C6   O5   C5   C7   negativ
 DBK  chir_04  C7   C11  C8   C6   negativ
 DBK  chir_05  C8   O7   C9   C7   negativ
 DBK  chir_06  C10  C31  C9   C1   positiv
 DBK  chir_07  C11  C7   C12  C34  positiv

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
 DBK  plan-1  O5   0.020
 DBK  plan-1  C11  0.020
 DBK  plan-1  C12  0.020
 DBK  plan-1  O12  0.020
 DBK  plan-2  O3   0.020
 DBK  plan-2  C21  0.020
 DBK  plan-2  C22  0.020
 DBK  plan-2  O4   0.020
 DBK  plan-3  O7   0.020
 DBK  plan-3  C27  0.020
 DBK  plan-3  C28  0.020
 DBK  plan-3  O8   0.020
 DBK  plan-4  O10  0.020
 DBK  plan-4  C33  0.020
 DBK  plan-4  O9   0.020
 DBK  plan-4  C32  0.020
 DBK  plan-5  C21  0.020
 DBK  plan-5  C22  0.020
 DBK  plan-5  C23  0.020
 DBK  plan-5  C24  0.020
 DBK  plan-5  C25  0.020
 DBK  plan-5  H24  0.020

