# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 12:10:22 2020
#   Inital geometry file: a 292 line input string
#   Ligand name: (11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-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
 DB6  DB6  (11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-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 PERFECT
;

data_comp_DB6
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
 DB6  C1    C  CH2   0  -0.131   -1.4090    3.5923   2.2532
 DB6  C2    C  CH1   0  -0.189   -1.9930    2.1836   2.2880
 DB6  N2    N  NH1   0  -0.629   -1.1796    1.3341   1.4452
 DB6  C3    C  CH1   0   0.031   -3.4628    2.1264   1.8237
 DB6  O3    O  OH1   0  -0.658   -4.1990    3.2399   2.2705
 DB6  C4    C  CH1   0   0.025   -4.1915    0.8301   2.2413
 DB6  O4    O  OH1   0  -0.654   -3.3812   -0.3201   2.1628
 DB6  C5    C  CH2   0  -0.455   -5.4844    0.6636   1.4474
 DB6  C6    C  CH2   0  -0.414   -6.3232   -0.5381   1.8638
 DB6  C7    C  CH2   0  -0.413   -7.5552   -0.7197   0.9855
 DB6  C8    C  CH2   0  -0.412   -8.3601   -1.9678   1.3247
 DB6  C9    C  CH2   0  -0.412   -9.5592   -2.1751   0.4076
 DB6  C10   C  CH2   0  -0.412  -10.3334   -3.4530   0.7051
 DB6  C11   C  CH2   0  -0.412  -11.5154   -3.6718  -0.2313
 DB6  C12   C  CH2   0  -0.412  -12.2706   -4.9660   0.0435
 DB6  C13   C  CH2   0  -0.412  -13.4432   -5.1918  -0.9032
 DB6  C14   C  CH2   0  -0.411  -14.1873   -6.4949  -0.6402
 DB6  C15   C  CH2   0  -0.411  -15.3539   -6.7255  -1.5931
 DB6  C16   C  CH2   0  -0.406  -16.0934   -8.0319  -1.3344
 DB6  C17   C  CH2   0  -0.419  -17.2543   -8.2683  -2.2932
 DB6  C18   C  CH3   0  -0.662  -17.9890   -9.5739  -2.0223
 DB6  C1A   C  CH1   0   0.255   -0.7152    5.1662   0.6056
 DB6  O1A   O  O2    0  -0.497   -1.4443    4.0267   0.9102
 DB6  C2A   C  CH1   0  -0.016   -1.0574    5.5639  -0.8318
 DB6  O2A   O  OH1   0  -0.665   -2.4358    5.7396  -1.0309
 DB6  C3A   C  CH1   0  -0.009   -0.5718    4.4782  -1.7838
 DB6  O3A   O  OH1   0  -0.676   -0.7444    4.8461  -3.1333
 DB6  C4A   C  CH1   0   0.026    0.9175    4.2348  -1.5748
 DB6  O4A   O  OH1   0  -0.665    1.3680    3.1190  -2.3037
 DB6  O5A   O  OH1   0  -0.664    2.9717    3.6812   1.4972
 DB6  C5M   C  CH1   0  -0.001    1.2288    3.9735  -0.1004
 DB6  C6A   C  CH2   0  -0.171    2.7242    3.9752   0.1426
 DB6  O6A   O  O2    0  -0.503    0.6696    4.9811   0.7242
 DB6  CAA   C  C     0   0.557   -0.2127    0.5099   1.8863
 DB6  OAA   O  O     0  -0.504   -0.0090    0.2857   3.0716
 DB6  CAB   C  CH2   0  -0.576    0.6446   -0.0990   0.7993
 DB6  CAC   C  CH2   0  -0.437    2.1263    0.1715   1.0565
 DB6  CAD   C  CH2   0  -0.419    2.9971   -0.1664  -0.1452
 DB6  CAE   C  CH2   0  -0.415    4.4672    0.1495   0.0946
 DB6  CAF   C  CH2   0  -0.412    5.3576   -0.1776  -1.0967
 DB6  CAG   C  CH2   0  -0.412    6.8257    0.1490  -0.8564
 DB6  CAH   C  CH2   0  -0.414    7.7208   -0.1942  -2.0405
 DB6  CAI   C  CH2   0  -0.414    9.1879    0.1314  -1.7942
 DB6  CAJ   C  CH2   0  -0.481   10.0867   -0.2256  -2.9790
 DB6  CAK   C  C1    0  -0.205   11.5143    0.1508  -2.7410
 DB6  CAL   C  C1    0  -0.210   12.5301   -0.7041  -2.6667
 DB6  CAM   C  CH2   0  -0.554   13.9529   -0.3244  -2.3742
 DB6  CAN   C  C1    0  -0.209   14.3989   -0.8857  -1.0550
 DB6  CAO   C  C1    0  -0.205   15.3554   -1.7960  -0.8976
 DB6  CAP   C  CH2   0  -0.480   15.7702   -2.3906   0.4104
 DB6  CAQ   C  CH2   0  -0.414   15.5383   -3.9017   0.4634
 DB6  CAR   C  CH2   0  -0.408   15.9977   -4.5251   1.7751
 DB6  CAS   C  CH2   0  -0.418   15.7675   -6.0304   1.8391
 DB6  CAT   C  CH3   0  -0.663   16.2308   -6.6412   3.1544
 DB6  H1    H  HCH2  0   0.221   -1.9668    4.2761   2.9018
 DB6  H1A   H  HCH2  0   0.227   -0.3820    3.5414   2.6308
 DB6  H2    H  HCH1  0   0.268   -1.9129    1.8196   3.3152
 DB6  HN2   H  HNH1  0   0.392   -1.2388    1.4973   0.4528
 DB6  H3    H  HCH1  0   0.227   -3.4732    2.1975   0.7293
 DB6  HO3   H  HOH1  0   0.445   -4.3088    3.1752   3.2257
 DB6  H4    H  HCH1  0   0.219   -4.4328    0.9254   3.3087
 DB6  HO4   H  HOH1  0   0.440   -3.1317   -0.4592   1.2432
 DB6  H5    H  HCH2  0   0.227   -6.0811    1.5750   1.5386
 DB6  H5A   H  HCH2  0   0.215   -5.2286    0.5753   0.3832
 DB6  H6    H  HCH2  0   0.212   -5.7149   -1.4454   1.8158
 DB6  H6A   H  HCH2  0   0.210   -6.6313   -0.4295   2.9095
 DB6  H7    H  HCH2  0   0.208   -8.1981    0.1639   1.0643
 DB6  H7A   H  HCH2  0   0.206   -7.2409   -0.7708  -0.0631
 DB6  H8    H  HCH2  0   0.206   -7.7057   -2.8445   1.2649
 DB6  H8A   H  HCH2  0   0.207   -8.7011   -1.9151   2.3646
 DB6  H9    H  HCH2  0   0.207  -10.2315   -1.3137   0.4864
 DB6  H9A   H  HCH2  0   0.205   -9.2161   -2.1960  -0.6329
 DB6  H10   H  HCH2  0   0.206   -9.6552   -4.3107   0.6356
 DB6  H10A  H  HCH2  0   0.206  -10.6895   -3.4326   1.7412
 DB6  H11   H  HCH2  0   0.207  -12.2040   -2.8234  -0.1513
 DB6  H11A  H  HCH2  0   0.205  -11.1589   -3.6746  -1.2676
 DB6  H12   H  HCH2  0   0.206  -11.5786   -5.8121  -0.0315
 DB6  H12A  H  HCH2  0   0.206  -12.6340   -4.9636   1.0773
 DB6  H13   H  HCH2  0   0.206  -14.1410   -4.3510  -0.8229
 DB6  H13A  H  HCH2  0   0.205  -13.0795   -5.1848  -1.9369
 DB6  H14   H  HCH2  0   0.206  -13.4872   -7.3342  -0.7168
 DB6  H14A  H  HCH2  0   0.206  -14.5551   -6.5016   0.3920
 DB6  H15   H  HCH2  0   0.206  -16.0562   -5.8882  -1.5152
 DB6  H15A  H  HCH2  0   0.205  -14.9852   -6.7157  -2.6250
 DB6  H16   H  HCH2  0   0.206  -15.3901   -8.8690  -1.4072
 DB6  H16A  H  HCH2  0   0.205  -16.4671   -8.0405  -0.3043
 DB6  H17   H  HCH2  0   0.210  -17.9554   -7.4311  -2.2242
 DB6  H17A  H  HCH2  0   0.210  -16.8788   -8.2645  -3.3213
 DB6  H18   H  HCH3  0   0.215  -18.4086   -9.5878  -1.0145
 DB6  H18A  H  HCH3  0   0.225  -18.8101   -9.7268  -2.7237
 DB6  H18B  H  HCH3  0   0.215  -17.3170  -10.4301  -2.1090
 DB6  H1AA  H  HCH1  0   0.233   -0.9495    5.9830   1.3032
 DB6  H2A   H  HCH1  0   0.226   -0.5065    6.4897  -1.0521
 DB6  HO2A  H  HOH1  0   0.457   -2.6981    6.5846  -0.6539
 DB6  H3A   H  HCH1  0   0.218   -1.1096    3.5445  -1.5652
 DB6  HO3A  H  HOH1  0   0.455   -1.6880    4.8875  -3.3178
 DB6  H4A   H  HCH1  0   0.209    1.4524    5.1486  -1.8823
 DB6  HO4A  H  HOH1  0   0.453    1.1868    3.2784  -3.2359
 DB6  HO5A  H  HOH1  0   0.456    3.9207    3.5789   1.6122
 DB6  H5M   H  HCH1  0   0.218    0.8250    2.9878   0.1692
 DB6  H6AA  H  HCH2  0   0.207    3.1305    4.9580  -0.1366
 DB6  H6AB  H  HCH2  0   0.215    3.1804    3.2350  -0.5234
 DB6  HAB   H  HCH2  0   0.266    0.4617   -1.1767   0.7645
 DB6  HABA  H  HCH2  0   0.235    0.3643    0.2956  -0.1812
 DB6  HAC   H  HCH2  0   0.235    2.2694    1.2262   1.3082
 DB6  HACA  H  HCH2  0   0.225    2.4575   -0.3983   1.9283
 DB6  HAD   H  HCH2  0   0.213    2.8842   -1.2253  -0.4022
 DB6  HADA  H  HCH2  0   0.211    2.6428    0.3993  -1.0146
 DB6  HAE   H  HCH2  0   0.204    4.5680    1.2123   0.3449
 DB6  HAEA  H  HCH2  0   0.210    4.8202   -0.4001   0.9743
 DB6  HAF   H  HCH2  0   0.208    5.2575   -1.2406  -1.3422
 DB6  HAFA  H  HCH2  0   0.207    5.0022    0.3698  -1.9771
 DB6  HAG   H  HCH2  0   0.207    6.9265    1.2145  -0.6215
 DB6  HAGA  H  HCH2  0   0.207    7.1771   -0.3895   0.0310
 DB6  HAH   H  HCH2  0   0.209    7.6193   -1.2595  -2.2756
 DB6  HAHA  H  HCH2  0   0.209    7.3724    0.3455  -2.9283
 DB6  HAI   H  HCH2  0   0.213    9.2907    1.1982  -1.5683
 DB6  HAIA  H  HCH2  0   0.215    9.5390   -0.4024  -0.9052
 DB6  HAJ   H  HCH2  0   0.226   10.0118   -1.2970  -3.1875
 DB6  HAJA  H  HCH2  0   0.225    9.7143    0.2925  -3.8700
 DB6  HAK   H  H     0   0.227   11.7104    1.2121  -2.5969
 DB6  HAL   H  H     0   0.232   12.3396   -1.7675  -2.7965
 DB6  HAM   H  HCH2  0   0.242   14.6110   -0.6937  -3.1670
 DB6  HAMA  H  HCH2  0   0.242   14.0427    0.7664  -2.3665
 DB6  HAN   H  H     0   0.231   13.8663   -0.5196  -0.1796
 DB6  HAO   H  H     0   0.227   15.8773   -2.1658  -1.7789
 DB6  HAP   H  HCH2  0   0.225   16.8347   -2.1947   0.5817
 DB6  HAPA  H  HCH2  0   0.226   15.2290   -1.9070   1.2291
 DB6  HAQ   H  HCH2  0   0.215   14.4738   -4.1067   0.3109
 DB6  HAQA  H  HCH2  0   0.213   16.0631   -4.3795  -0.3709
 DB6  HAR   H  HCH2  0   0.208   17.0628   -4.3153   1.9244
 DB6  HARA  H  HCH2  0   0.208   15.4752   -4.0431   2.6090
 DB6  HAS   H  HCH2  0   0.211   14.7037   -6.2395   1.6904
 DB6  HASA  H  HCH2  0   0.211   16.2898   -6.5111   1.0061
 DB6  HAT   H  HCH3  0   0.226   16.0502   -7.7163   3.1853
 DB6  HATA  H  HCH3  0   0.216   17.2999   -6.4819   3.3074
 DB6  HATB  H  HCH3  0   0.216   15.7080   -6.1933   4.0017

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
 DB6  C1   C2    single  1.525  0.020  1.525
 DB6  C1   O1A   single  1.412  0.020  1.412
 DB6  C2   N2    single  1.447  0.020  1.447
 DB6  C2   C3    single  1.542  0.020  1.542
 DB6  N2   CAA   single  1.345  0.020  1.345
 DB6  C3   O3    single  1.408  0.020  1.408
 DB6  C3   C4    single  1.545  0.020  1.545
 DB6  C4   O4    single  1.409  0.020  1.409
 DB6  C4   C5    single  1.526  0.020  1.526
 DB6  C5   C6    single  1.524  0.020  1.524
 DB6  C6   C7    single  1.524  0.020  1.524
 DB6  C7   C8    single  1.523  0.020  1.523
 DB6  C8   C9    single  1.524  0.020  1.524
 DB6  C9   C10   single  1.523  0.020  1.523
 DB6  C10  C11   single  1.524  0.020  1.524
 DB6  C11  C12   single  1.523  0.020  1.523
 DB6  C12  C13   single  1.524  0.020  1.524
 DB6  C13  C14   single  1.523  0.020  1.523
 DB6  C14  C15   single  1.524  0.020  1.524
 DB6  C15  C16   single  1.523  0.020  1.523
 DB6  C16  C17   single  1.524  0.020  1.524
 DB6  C17  C18   single  1.522  0.020  1.522
 DB6  C1A  O1A   single  1.387  0.020  1.387
 DB6  C1A  C2A   single  1.530  0.020  1.530
 DB6  C1A  O6A   single  1.402  0.020  1.402
 DB6  C2A  O2A   single  1.404  0.020  1.404
 DB6  C2A  C3A   single  1.523  0.020  1.523
 DB6  C3A  O3A   single  1.409  0.020  1.409
 DB6  C3A  C4A   single  1.524  0.020  1.524
 DB6  C4A  O4A   single  1.407  0.020  1.407
 DB6  C4A  C5M   single  1.529  0.020  1.529
 DB6  O5A  C6A   single  1.408  0.020  1.408
 DB6  C5M  C6A   single  1.515  0.020  1.515
 DB6  C5M  O6A   single  1.417  0.020  1.417
 DB6  CAA  OAA   double  1.223  0.020  1.223
 DB6  CAA  CAB   single  1.512  0.020  1.512
 DB6  CAB  CAC   single  1.528  0.020  1.528
 DB6  CAC  CAD   single  1.522  0.020  1.522
 DB6  CAD  CAE   single  1.523  0.020  1.523
 DB6  CAE  CAF   single  1.523  0.020  1.523
 DB6  CAF  CAG   single  1.523  0.020  1.523
 DB6  CAG  CAH   single  1.523  0.020  1.523
 DB6  CAH  CAI   single  1.523  0.020  1.523
 DB6  CAI  CAJ   single  1.529  0.020  1.529
 DB6  CAJ  CAK   single  1.496  0.020  1.496
 DB6  CAK  CAL   double  1.330  0.020  1.330
 DB6  CAL  CAM   single  1.501  0.020  1.501
 DB6  CAM  CAN   single  1.501  0.020  1.501
 DB6  CAN  CAO   double  1.330  0.020  1.330
 DB6  CAO  CAP   single  1.495  0.020  1.495
 DB6  CAP  CAQ   single  1.530  0.020  1.530
 DB6  CAQ  CAR   single  1.523  0.020  1.523
 DB6  CAR  CAS   single  1.524  0.020  1.524
 DB6  CAS  CAT   single  1.522  0.020  1.522
 DB6  C1   H1    single  0.970  0.020  1.090
 DB6  C1   H1A   single  0.970  0.020  1.090
 DB6  C2   H2    single  0.970  0.020  1.090
 DB6  N2   HN2   single  0.860  0.020  1.020
 DB6  C3   H3    single  0.970  0.020  1.090
 DB6  O3   HO3   single  0.850  0.020  0.980
 DB6  C4   H4    single  0.970  0.020  1.090
 DB6  O4   HO4   single  0.850  0.020  0.980
 DB6  C5   H5    single  0.970  0.020  1.090
 DB6  C5   H5A   single  0.970  0.020  1.090
 DB6  C6   H6    single  0.970  0.020  1.090
 DB6  C6   H6A   single  0.970  0.020  1.090
 DB6  C7   H7    single  0.970  0.020  1.090
 DB6  C7   H7A   single  0.970  0.020  1.090
 DB6  C8   H8    single  0.970  0.020  1.090
 DB6  C8   H8A   single  0.970  0.020  1.090
 DB6  C9   H9    single  0.970  0.020  1.090
 DB6  C9   H9A   single  0.970  0.020  1.090
 DB6  C10  H10   single  0.970  0.020  1.090
 DB6  C10  H10A  single  0.970  0.020  1.090
 DB6  C11  H11   single  0.970  0.020  1.090
 DB6  C11  H11A  single  0.970  0.020  1.090
 DB6  C12  H12   single  0.970  0.020  1.090
 DB6  C12  H12A  single  0.970  0.020  1.090
 DB6  C13  H13   single  0.970  0.020  1.090
 DB6  C13  H13A  single  0.970  0.020  1.090
 DB6  C14  H14   single  0.970  0.020  1.090
 DB6  C14  H14A  single  0.970  0.020  1.090
 DB6  C15  H15   single  0.970  0.020  1.090
 DB6  C15  H15A  single  0.970  0.020  1.090
 DB6  C16  H16   single  0.970  0.020  1.090
 DB6  C16  H16A  single  0.970  0.020  1.090
 DB6  C17  H17   single  0.970  0.020  1.090
 DB6  C17  H17A  single  0.970  0.020  1.090
 DB6  C18  H18   single  0.970  0.020  1.090
 DB6  C18  H18A  single  0.970  0.020  1.090
 DB6  C18  H18B  single  0.970  0.020  1.090
 DB6  C1A  H1AA  single  0.970  0.020  1.090
 DB6  C2A  H2A   single  0.970  0.020  1.090
 DB6  O2A  HO2A  single  0.850  0.020  0.980
 DB6  C3A  H3A   single  0.970  0.020  1.090
 DB6  O3A  HO3A  single  0.850  0.020  0.980
 DB6  C4A  H4A   single  0.970  0.020  1.090
 DB6  O4A  HO4A  single  0.850  0.020  0.980
 DB6  O5A  HO5A  single  0.850  0.020  0.980
 DB6  C5M  H5M   single  0.970  0.020  1.090
 DB6  C6A  H6AA  single  0.970  0.020  1.090
 DB6  C6A  H6AB  single  0.970  0.020  1.090
 DB6  CAB  HAB   single  0.970  0.020  1.090
 DB6  CAB  HABA  single  0.970  0.020  1.090
 DB6  CAC  HAC   single  0.970  0.020  1.090
 DB6  CAC  HACA  single  0.970  0.020  1.090
 DB6  CAD  HAD   single  0.970  0.020  1.090
 DB6  CAD  HADA  single  0.970  0.020  1.090
 DB6  CAE  HAE   single  0.970  0.020  1.090
 DB6  CAE  HAEA  single  0.970  0.020  1.090
 DB6  CAF  HAF   single  0.970  0.020  1.090
 DB6  CAF  HAFA  single  0.970  0.020  1.090
 DB6  CAG  HAG   single  0.970  0.020  1.090
 DB6  CAG  HAGA  single  0.970  0.020  1.090
 DB6  CAH  HAH   single  0.970  0.020  1.090
 DB6  CAH  HAHA  single  0.970  0.020  1.090
 DB6  CAI  HAI   single  0.970  0.020  1.090
 DB6  CAI  HAIA  single  0.970  0.020  1.090
 DB6  CAJ  HAJ   single  0.970  0.020  1.090
 DB6  CAJ  HAJA  single  0.970  0.020  1.090
 DB6  CAK  HAK   single  0.930  0.020  1.080
 DB6  CAL  HAL   single  0.930  0.020  1.080
 DB6  CAM  HAM   single  0.970  0.020  1.090
 DB6  CAM  HAMA  single  0.970  0.020  1.090
 DB6  CAN  HAN   single  0.930  0.020  1.080
 DB6  CAO  HAO   single  0.930  0.020  1.080
 DB6  CAP  HAP   single  0.970  0.020  1.090
 DB6  CAP  HAPA  single  0.970  0.020  1.090
 DB6  CAQ  HAQ   single  0.970  0.020  1.090
 DB6  CAQ  HAQA  single  0.970  0.020  1.090
 DB6  CAR  HAR   single  0.970  0.020  1.090
 DB6  CAR  HARA  single  0.970  0.020  1.090
 DB6  CAS  HAS   single  0.970  0.020  1.090
 DB6  CAS  HASA  single  0.970  0.020  1.090
 DB6  CAT  HAT   single  0.970  0.020  1.090
 DB6  CAT  HATA  single  0.970  0.020  1.090
 DB6  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
 DB6  H1A   C1   H1    107.60  3.000
 DB6  H1A   C1   O1A   111.45  3.000
 DB6  H1    C1   O1A   111.01  3.000
 DB6  H1A   C1   C2    107.95  3.000
 DB6  H1    C1   C2    111.60  3.000
 DB6  O1A   C1   C2    107.23  3.000
 DB6  H2    C2   C3    109.91  3.000
 DB6  H2    C2   N2    108.10  3.000
 DB6  C3    C2   N2    109.79  3.000
 DB6  H2    C2   C1    107.52  3.000
 DB6  C3    C2   C1    113.09  3.000
 DB6  N2    C2   C1    108.28  3.000
 DB6  HN2   N2   CAA   117.69  3.000
 DB6  HN2   N2   C2    116.46  3.000
 DB6  CAA   N2   C2    124.95  3.000
 DB6  H3    C3   C4    108.64  3.000
 DB6  H3    C3   O3    105.10  3.000
 DB6  C4    C3   O3    109.35  3.000
 DB6  H3    C3   C2    107.88  3.000
 DB6  C4    C3   C2    113.53  3.000
 DB6  O3    C3   C2    111.93  3.000
 DB6  HO3   O3   C3    108.73  3.000
 DB6  H4    C4   C5    109.19  3.000
 DB6  H4    C4   O4    104.55  3.000
 DB6  C5    C4   O4    111.66  3.000
 DB6  H4    C4   C3    107.07  3.000
 DB6  C5    C4   C3    110.52  3.000
 DB6  O4    C4   C3    113.50  3.000
 DB6  HO4   O4   C4    108.67  3.000
 DB6  H5A   C5   H5    105.97  3.000
 DB6  H5A   C5   C6    109.25  3.000
 DB6  H5    C5   C6    109.53  3.000
 DB6  H5A   C5   C4    108.39  3.000
 DB6  H5    C5   C4    109.15  3.000
 DB6  C6    C5   C4    114.22  3.000
 DB6  H6A   C6   H6    106.30  3.000
 DB6  H6A   C6   C7    109.55  3.000
 DB6  H6    C6   C7    109.00  3.000
 DB6  H6A   C6   C5    109.72  3.000
 DB6  H6    C6   C5    109.65  3.000
 DB6  C7    C6   C5    112.43  3.000
 DB6  H7A   C7   H7    105.95  3.000
 DB6  H7A   C7   C8    109.05  3.000
 DB6  H7    C7   C8    109.56  3.000
 DB6  H7A   C7   C6    108.97  3.000
 DB6  H7    C7   C6    109.69  3.000
 DB6  C8    C7   C6    113.35  3.000
 DB6  H8A   C8   H8    106.03  3.000
 DB6  H8A   C8   C9    109.44  3.000
 DB6  H8    C8   C9    109.16  3.000
 DB6  H8A   C8   C7    109.66  3.000
 DB6  H8    C8   C7    109.14  3.000
 DB6  C9    C8   C7    113.16  3.000
 DB6  H9A   C9   H9    105.98  3.000
 DB6  H9A   C9   C10   109.18  3.000
 DB6  H9    C9   C10   109.49  3.000
 DB6  H9A   C9   C8    109.13  3.000
 DB6  H9    C9   C8    109.43  3.000
 DB6  C10   C9   C8    113.36  3.000
 DB6  H10A  C10  H10   106.01  3.000
 DB6  H10A  C10  C11   109.37  3.000
 DB6  H10   C10  C11   109.20  3.000
 DB6  H10A  C10  C9    109.52  3.000
 DB6  H10   C10  C9    109.25  3.000
 DB6  C11   C10  C9    113.24  3.000
 DB6  H11A  C11  H11   105.99  3.000
 DB6  H11A  C11  C12   109.25  3.000
 DB6  H11   C11  C12   109.46  3.000
 DB6  H11A  C11  C10   109.21  3.000
 DB6  H11   C11  C10   109.35  3.000
 DB6  C12   C11  C10   113.31  3.000
 DB6  H12A  C12  H12   106.00  3.000
 DB6  H12A  C12  C13   109.34  3.000
 DB6  H12   C12  C13   109.22  3.000
 DB6  H12A  C12  C11   109.43  3.000
 DB6  H12   C12  C11   109.30  3.000
 DB6  C13   C12  C11   113.28  3.000
 DB6  H13A  C13  H13   106.00  3.000
 DB6  H13A  C13  C14   109.29  3.000
 DB6  H13   C13  C14   109.43  3.000
 DB6  H13A  C13  C12   109.25  3.000
 DB6  H13   C13  C12   109.32  3.000
 DB6  C14   C13  C12   113.28  3.000
 DB6  H14A  C14  H14   106.00  3.000
 DB6  H14A  C14  C15   109.34  3.000
 DB6  H14   C14  C15   109.24  3.000
 DB6  H14A  C14  C13   109.38  3.000
 DB6  H14   C14  C13   109.34  3.000
 DB6  C15   C14  C13   113.29  3.000
 DB6  H15A  C15  H15   106.00  3.000
 DB6  H15A  C15  C16   109.32  3.000
 DB6  H15   C15  C16   109.40  3.000
 DB6  H15A  C15  C14   109.27  3.000
 DB6  H15   C15  C14   109.31  3.000
 DB6  C16   C15  C14   113.28  3.000
 DB6  H16A  C16  H16   105.98  3.000
 DB6  H16A  C16  C17   109.29  3.000
 DB6  H16   C16  C17   109.19  3.000
 DB6  H16A  C16  C15   109.38  3.000
 DB6  H16   C16  C15   109.41  3.000
 DB6  C17   C16  C15   113.33  3.000
 DB6  H17A  C17  H17   106.04  3.000
 DB6  H17A  C17  C18   109.61  3.000
 DB6  H17   C17  C18   109.62  3.000
 DB6  H17A  C17  C16   109.21  3.000
 DB6  H17   C17  C16   109.26  3.000
 DB6  C18   C17  C16   112.87  3.000
 DB6  H18B  C18  H18A  107.59  3.000
 DB6  H18B  C18  H18   107.44  3.000
 DB6  H18A  C18  H18   107.61  3.000
 DB6  H18B  C18  C17   111.18  3.000
 DB6  H18A  C18  C17   111.67  3.000
 DB6  H18   C18  C17   111.14  3.000
 DB6  H1AA  C1A  O6A   104.77  3.000
 DB6  H1AA  C1A  C2A   110.81  3.000
 DB6  O6A   C1A  C2A   109.55  3.000
 DB6  H1AA  C1A  O1A   111.04  3.000
 DB6  O6A   C1A  O1A   113.09  3.000
 DB6  C2A   C1A  O1A   107.60  3.000
 DB6  C1A   O1A  C1    116.65  3.000
 DB6  H2A   C2A  C3A   108.36  3.000
 DB6  H2A   C2A  O2A   110.99  3.000
 DB6  C3A   C2A  O2A   108.27  3.000
 DB6  H2A   C2A  C1A   107.16  3.000
 DB6  C3A   C2A  C1A   109.30  3.000
 DB6  O2A   C2A  C1A   112.67  3.000
 DB6  HO2A  O2A  C2A   108.79  3.000
 DB6  H3A   C3A  C4A   108.37  3.000
 DB6  H3A   C3A  O3A   110.62  3.000
 DB6  C4A   C3A  O3A   107.03  3.000
 DB6  H3A   C3A  C2A   108.97  3.000
 DB6  C4A   C3A  C2A   109.86  3.000
 DB6  O3A   C3A  C2A   111.92  3.000
 DB6  HO3A  O3A  C3A   108.35  3.000
 DB6  H4A   C4A  C5M   108.16  3.000
 DB6  H4A   C4A  O4A   110.94  3.000
 DB6  C5M   C4A  O4A   107.39  3.000
 DB6  H4A   C4A  C3A   107.67  3.000
 DB6  C5M   C4A  C3A   111.01  3.000
 DB6  O4A   C4A  C3A   111.64  3.000
 DB6  HO4A  O4A  C4A   108.06  3.000
 DB6  HO5A  O5A  C6A   108.11  3.000
 DB6  H5M   C5M  O6A   110.49  3.000
 DB6  H5M   C5M  C6A   108.93  3.000
 DB6  O6A   C5M  C6A   107.18  3.000
 DB6  H5M   C5M  C4A   108.36  3.000
 DB6  O6A   C5M  C4A   111.05  3.000
 DB6  C6A   C5M  C4A   110.82  3.000
 DB6  H6AB  C6A  H6AA  107.21  3.000
 DB6  H6AB  C6A  C5M   108.23  3.000
 DB6  H6AA  C6A  C5M   108.96  3.000
 DB6  H6AB  C6A  O5A   111.75  3.000
 DB6  H6AA  C6A  O5A   111.47  3.000
 DB6  C5M   C6A  O5A   109.12  3.000
 DB6  C5M   O6A  C1A   115.75  3.000
 DB6  CAB   CAA  OAA   121.88  3.000
 DB6  CAB   CAA  N2    114.74  3.000
 DB6  OAA   CAA  N2    123.36  3.000
 DB6  HABA  CAB  HAB   106.51  3.000
 DB6  HABA  CAB  CAC   109.61  3.000
 DB6  HAB   CAB  CAC   109.99  3.000
 DB6  HABA  CAB  CAA   110.73  3.000
 DB6  HAB   CAB  CAA   108.95  3.000
 DB6  CAC   CAB  CAA   110.94  3.000
 DB6  HACA  CAC  HAC   106.24  3.000
 DB6  HACA  CAC  CAD   109.91  3.000
 DB6  HAC   CAC  CAD   108.72  3.000
 DB6  HACA  CAC  CAB   109.62  3.000
 DB6  HAC   CAC  CAB   109.65  3.000
 DB6  CAD   CAC  CAB   112.49  3.000
 DB6  HADA  CAD  HAD   106.23  3.000
 DB6  HADA  CAD  CAE   109.27  3.000
 DB6  HAD   CAD  CAE   109.70  3.000
 DB6  HADA  CAD  CAC   109.07  3.000
 DB6  HAD   CAD  CAC   109.93  3.000
 DB6  CAE   CAD  CAC   112.46  3.000
 DB6  HAEA  CAE  HAE   105.86  3.000
 DB6  HAEA  CAE  CAF   109.39  3.000
 DB6  HAE   CAE  CAF   109.45  3.000
 DB6  HAEA  CAE  CAD   109.47  3.000
 DB6  HAE   CAE  CAD   109.02  3.000
 DB6  CAF   CAE  CAD   113.38  3.000
 DB6  HAFA  CAF  HAF   105.96  3.000
 DB6  HAFA  CAF  CAG   109.41  3.000
 DB6  HAF   CAF  CAG   109.36  3.000
 DB6  HAFA  CAF  CAE   109.36  3.000
 DB6  HAF   CAF  CAE   109.28  3.000
 DB6  CAG   CAF  CAE   113.21  3.000
 DB6  HAGA  CAG  HAG   105.95  3.000
 DB6  HAGA  CAG  CAH   109.29  3.000
 DB6  HAG   CAG  CAH   109.36  3.000
 DB6  HAGA  CAG  CAF   109.36  3.000
 DB6  HAG   CAG  CAF   109.33  3.000
 DB6  CAH   CAG  CAF   113.29  3.000
 DB6  HAHA  CAH  HAH   106.00  3.000
 DB6  HAHA  CAH  CAI   109.39  3.000
 DB6  HAH   CAH  CAI   109.38  3.000
 DB6  HAHA  CAH  CAG   109.39  3.000
 DB6  HAH   CAH  CAG   109.35  3.000
 DB6  CAI   CAH  CAG   113.09  3.000
 DB6  HAIA  CAI  HAI   106.10  3.000
 DB6  HAIA  CAI  CAJ   109.07  3.000
 DB6  HAI   CAI  CAJ   109.39  3.000
 DB6  HAIA  CAI  CAH   109.64  3.000
 DB6  HAI   CAI  CAH   109.39  3.000
 DB6  CAJ   CAI  CAH   113.01  3.000
 DB6  HAJA  CAJ  HAJ   106.55  3.000
 DB6  HAJA  CAJ  CAK   109.56  3.000
 DB6  HAJ   CAJ  CAK   110.01  3.000
 DB6  HAJA  CAJ  CAI   108.65  3.000
 DB6  HAJ   CAJ  CAI   109.64  3.000
 DB6  CAK   CAJ  CAI   112.27  3.000
 DB6  HAK   CAK  CAL   118.80  3.000
 DB6  HAK   CAK  CAJ   115.99  3.000
 DB6  CAL   CAK  CAJ   125.19  3.000
 DB6  HAL   CAL  CAM   115.87  3.000
 DB6  HAL   CAL  CAK   119.20  3.000
 DB6  CAM   CAL  CAK   124.91  3.000
 DB6  HAMA  CAM  HAM   106.98  3.000
 DB6  HAMA  CAM  CAN   110.00  3.000
 DB6  HAM   CAM  CAN   109.38  3.000
 DB6  HAMA  CAM  CAL   109.34  3.000
 DB6  HAM   CAM  CAL   110.08  3.000
 DB6  CAN   CAM  CAL   110.99  3.000
 DB6  HAN   CAN  CAO   119.16  3.000
 DB6  HAN   CAN  CAM   115.83  3.000
 DB6  CAO   CAN  CAM   125.00  3.000
 DB6  HAO   CAO  CAP   116.09  3.000
 DB6  HAO   CAO  CAN   118.78  3.000
 DB6  CAP   CAO  CAN   125.11  3.000
 DB6  HAPA  CAP  HAP   106.53  3.000
 DB6  HAPA  CAP  CAQ   109.61  3.000
 DB6  HAP   CAP  CAQ   108.57  3.000
 DB6  HAPA  CAP  CAO   109.97  3.000
 DB6  HAP   CAP  CAO   109.58  3.000
 DB6  CAQ   CAP  CAO   112.40  3.000
 DB6  HAQA  CAQ  HAQ   106.15  3.000
 DB6  HAQA  CAQ  CAR   109.44  3.000
 DB6  HAQ   CAQ  CAR   109.67  3.000
 DB6  HAQA  CAQ  CAP   109.38  3.000
 DB6  HAQ   CAQ  CAP   109.12  3.000
 DB6  CAR   CAQ  CAP   112.85  3.000
 DB6  HARA  CAR  HAR   106.00  3.000
 DB6  HARA  CAR  CAS   109.30  3.000
 DB6  HAR   CAR  CAS   109.27  3.000
 DB6  HARA  CAR  CAQ   109.36  3.000
 DB6  HAR   CAR  CAQ   109.40  3.000
 DB6  CAS   CAR  CAQ   113.25  3.000
 DB6  HASA  CAS  HAS   106.06  3.000
 DB6  HASA  CAS  CAT   109.64  3.000
 DB6  HAS   CAS  CAT   109.66  3.000
 DB6  HASA  CAS  CAR   109.26  3.000
 DB6  HAS   CAS  CAR   109.26  3.000
 DB6  CAT   CAS  CAR   112.74  3.000
 DB6  HATB  CAT  HATA  107.48  3.000
 DB6  HATB  CAT  HAT   107.65  3.000
 DB6  HATA  CAT  HAT   107.58  3.000
 DB6  HATB  CAT  CAS   111.11  3.000
 DB6  HATA  CAT  CAS   111.13  3.000
 DB6  HAT   CAT  CAS   111.69  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
 DB6  CONST_01  OAA  CAA  N2   C2      0.00   0.0  0
 DB6  CONST_02  CAB  CAA  N2   C2    180.00   0.0  0
 DB6  CONST_03  HN2  N2   CAA  OAA   180.00   0.0  0
 DB6  Var_01    H1   C1   O1A  C1A    70.68  30.0  1
 DB6  Var_02    CAM  CAL  CAK  CAJ  -177.48   0.0  2
 DB6  Var_03    CAP  CAO  CAN  CAM  -177.83   0.0  2
 DB6  Var_04    CAC  CAB  CAA  N2    125.65  30.0  3
 DB6  Var_05    C7   C6   C5   C4   -176.16  30.0  3
 DB6  Var_06    C8   C7   C6   C5    176.20  30.0  3
 DB6  Var_07    C9   C8   C7   C6   -177.68  30.0  3
 DB6  Var_08    C10  C9   C8   C7    177.56  30.0  3
 DB6  Var_09    C11  C10  C9   C8   -178.85  30.0  3
 DB6  Var_10    C12  C11  C10  C9    178.62  30.0  3
 DB6  Var_11    C13  C12  C11  C10  -179.36  30.0  3
 DB6  Var_12    C14  C13  C12  C11   179.24  30.0  3
 DB6  Var_13    C15  C14  C13  C12  -179.59  30.0  3
 DB6  Var_14    C16  C15  C14  C13   179.71  30.0  3
 DB6  Var_15    C17  C16  C15  C14  -179.60  30.0  3
 DB6  Var_16    C18  C17  C16  C15  -179.79  30.0  3
 DB6  Var_17    CAD  CAC  CAB  CAA  -168.13  30.0  3
 DB6  Var_18    CAE  CAD  CAC  CAB   177.98  30.0  3
 DB6  Var_19    CAF  CAE  CAD  CAC  -179.85  30.0  3
 DB6  Var_20    CAG  CAF  CAE  CAD   179.60  30.0  3
 DB6  Var_21    CAH  CAG  CAF  CAE   179.26  30.0  3
 DB6  Var_22    CAI  CAH  CAG  CAF  -179.88  30.0  3
 DB6  Var_23    CAJ  CAI  CAH  CAG   179.47  30.0  3
 DB6  Var_24    CAK  CAJ  CAI  CAH   177.72  30.0  3
 DB6  Var_25    CAL  CAK  CAJ  CAI   116.49  30.0  3
 DB6  Var_26    CAN  CAM  CAL  CAK   114.00  30.0  3
 DB6  Var_27    CAO  CAN  CAM  CAL   115.25  30.0  3
 DB6  Var_28    CAQ  CAP  CAO  CAN   117.75  30.0  3
 DB6  Var_29    CAR  CAQ  CAP  CAO   178.20  30.0  3
 DB6  Var_30    CAS  CAR  CAQ  CAP   179.85  30.0  3
 DB6  Var_31    CAT  CAS  CAR  CAQ   179.99  30.0  3
 DB6  Var_32    H18  C18  C17  C16    60.27  30.0  3
 DB6  Var_33    HAT  CAT  CAS  CAR   179.50  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
 DB6  chir_01  C2   C1   N2   C3   positiv
 DB6  chir_02  C3   O3   C2   C4   negativ
 DB6  chir_03  C4   O4   C3   C5   negativ
 DB6  chir_04  C1A  O6A  O1A  C2A  positiv
 DB6  chir_05  C2A  O2A  C1A  C3A  negativ
 DB6  chir_06  C3A  O3A  C2A  C4A  positiv
 DB6  chir_07  C4A  O4A  C5M  C3A  positiv
 DB6  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
 DB6  plan-1  C2   0.020
 DB6  plan-1  N2   0.020
 DB6  plan-1  CAA  0.020
 DB6  plan-1  OAA  0.020
 DB6  plan-1  CAB  0.020
 DB6  plan-1  HN2  0.020
 DB6  plan-2  CAJ  0.020
 DB6  plan-2  CAK  0.020
 DB6  plan-2  CAL  0.020
 DB6  plan-2  CAM  0.020
 DB6  plan-2  HAK  0.020
 DB6  plan-2  HAL  0.020
 DB6  plan-3  CAM  0.020
 DB6  plan-3  CAN  0.020
 DB6  plan-3  CAO  0.020
 DB6  plan-3  CAP  0.020
 DB6  plan-3  HAN  0.020
 DB6  plan-3  HAO  0.020

