# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 13:41:14 2022
#   Inital geometry file: a 270 line input string
#   Ligand name: [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCCN
#
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
 DKB  DKB  "[(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate"  ligand  126  49  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DKB
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
 DKB  C48  C  CH3    0  -0.666  120.6764  100.4937  138.1044
 DKB  C47  C  CH2    0  -0.431  119.4385  101.1434  137.4979
 DKB  C46  C  CH2    0  -0.446  118.1678  100.9048  138.3140
 DKB  C45  C  CH2    0  -0.440  118.1246  101.6335  139.6653
 DKB  C44  C  CH2    0  -0.421  117.3273  102.9367  139.6605
 DKB  C43  C  CH2    0  -0.422  117.8191  103.9835  138.6679
 DKB  C42  C  CH2    0  -0.428  117.1382  105.3474  138.7849
 DKB  C41  C  CH2    0  -0.442  115.6136  105.3284  138.5969
 DKB  C40  C  CH2    0  -0.434  114.8048  105.2281  139.8933
 DKB  C39  C  CH2    0  -0.420  114.8272  106.5173  140.7098
 DKB  C38  C  CH2    0  -0.423  114.2069  106.3956  142.0987
 DKB  C37  C  CH2    0  -0.423  112.7038  106.1356  142.1044
 DKB  C36  C  CH2    0  -0.426  112.1004  106.1149  143.5085
 DKB  C35  C  CH2    0  -0.426  112.4984  104.8892  144.3256
 DKB  C34  C  CH2    0  -0.434  111.9787  104.8914  145.7602
 DKB  C33  C  CH2    0  -0.431  112.6295  105.9482  146.6476
 DKB  C32  C  CH2    0  -0.574  112.1775  105.8698  148.1019
 DKB  C31  C  C      0   0.591  112.6351  104.6069  148.7846
 DKB  O31  O  O      0  -0.440  113.7051  104.0835  148.6076
 DKB  O2   O  O2     0  -0.469  111.7158  104.1414  149.6318
 DKB  C2   C  CH1    0  -0.063  111.9288  102.8860  150.2771
 DKB  C1   C  CH2    0  -0.166  112.4558  103.1361  151.6837
 DKB  O3P  O  O2     0  -0.625  112.5431  101.8827  152.3189
 DKB  P    P  P      0   1.372  112.9286  101.7885  153.9246
 DKB  O1P  O  OP    -1  -0.783  112.8666  100.3284  154.2361
 DKB  O2P  O  O      0  -0.785  114.1304  102.6292  154.2087
 DKB  O4P  O  O2     0  -0.624  111.6696  102.5895  154.6062
 DKB  C4   C  CH2    0  -0.168  110.3687  102.0292  154.5916
 DKB  C5   C  CH2    0  -0.307  110.0490  101.3308  155.9031
 DKB  N6   N  NH2    0  -0.802  108.6789  100.8429  155.8686
 DKB  C3   C  CH2    0  -0.193  110.5758  102.1669  150.3119
 DKB  O3   O  O2     0  -0.456  109.7603  102.4172  149.1703
 DKB  C11  C  C      0   0.600  110.1826  102.0548  147.9610
 DKB  O11  O  O      0  -0.441  111.2264  101.4837  147.7712
 DKB  C12  C  CH2    0  -0.583  109.2013  102.4979  146.9085
 DKB  C13  C  CH2    0  -0.444  109.5106  102.1038  145.4679
 DKB  C14  C  CH2    0  -0.438  109.0320  100.7152  145.0424
 DKB  C15  C  CH2    0  -0.424  109.8379   99.5231  145.5575
 DKB  C16  C  CH2    0  -0.433  111.2813   99.4669  145.0566
 DKB  C17  C  CH2    0  -0.423  111.4018   99.1167  143.5760
 DKB  C18  C  CH2    0  -0.422  112.7953   99.3290  142.9898
 DKB  C19  C  CH2    0  -0.426  113.9084   98.5669  143.7019
 DKB  C20  C  CH2    0  -0.428  115.2614   98.6680  142.9970
 DKB  C21  C  CH2    0  -0.422  115.3788   97.7640  141.7730
 DKB  C22  C  CH2    0  -0.427  116.6397   97.9848  140.9440
 DKB  C23  C  CH2    0  -0.421  117.9451   97.8022  141.7104
 DKB  C24  C  CH2    0  -0.431  119.1654   97.8434  140.7970
 DKB  C25  C  CH2    0  -0.424  120.5053   97.7669  141.5237
 DKB  C26  C  CH3    0  -0.666  120.8219   99.0052  142.3537
 DKB  H1   H  HCH3   0   0.226  121.5614  100.6818  137.4954
 DKB  H2   H  HCH3   0   0.220  120.8868  100.8702  139.1069
 DKB  H3   H  HCH3   0   0.216  120.5519   99.4116  138.1829
 DKB  H4   H  HCH2   0   0.218  119.6100  102.2164  137.3785
 DKB  H5   H  HCH2   0   0.216  119.2914  100.7479  136.4890
 DKB  H6   H  HCH2   0   0.222  117.2949  101.1961  137.7210
 DKB  H7   H  HCH2   0   0.220  118.0647   99.8268  138.4722
 DKB  H8   H  HCH2   0   0.229  117.6845  100.9787  140.4227
 DKB  H9   H  HCH2   0   0.215  119.1419  101.8369  140.0156
 DKB  H10  H  HCH2   0   0.212  116.2781  102.7040  139.4518
 DKB  H11  H  HCH2   0   0.209  117.3460  103.3613  140.6698
 DKB  H12  H  HCH2   0   0.209  118.8979  104.1218  138.7976
 DKB  H13  H  HCH2   0   0.211  117.6830  103.6104  137.6474
 DKB  H14  H  HCH2   0   0.213  117.3901  105.7886  139.7549
 DKB  H15  H  HCH2   0   0.222  117.5868  106.0086  138.0390
 DKB  H16  H  HCH2   0   0.217  115.2983  106.2354  138.0720
 DKB  H17  H  HCH2   0   0.219  115.3463  104.4994  137.9335
 DKB  H18  H  HCH2   0   0.218  113.7712  104.9688  139.6474
 DKB  H19  H  HCH2   0   0.215  115.1850  104.4061  140.5069
 DKB  H20  H  HCH2   0   0.218  115.8620  106.8531  140.8269
 DKB  H21  H  HCH2   0   0.204  114.3194  107.3089  140.1472
 DKB  H22  H  HCH2   0   0.210  114.7288  105.6054  142.6477
 DKB  H23  H  HCH2   0   0.212  114.3985  107.3216  142.6513
 DKB  H24  H  HCH2   0   0.213  112.2134  106.9162  141.5137
 DKB  H25  H  HCH2   0   0.211  112.4769  105.1892  141.6026
 DKB  H26  H  HCH2   0   0.212  112.3934  107.0315  144.0304
 DKB  H27  H  HCH2   0   0.216  111.0086  106.1448  143.4360
 DKB  H28  H  HCH2   0   0.219  112.1273  103.9953  143.8133
 DKB  H29  H  HCH2   0   0.214  113.5879  104.7882  144.3511
 DKB  H30  H  HCH2   0   0.214  110.8924  105.0350  145.7623
 DKB  H31  H  HCH2   0   0.224  112.1511  103.8988  146.1870
 DKB  H32  H  HCH2   0   0.224  113.7174  105.8575  146.5928
 DKB  H33  H  HCH2   0   0.239  112.3910  106.9473  146.2767
 DKB  H34  H  HCH2   0   0.286  112.5994  106.7084  148.6660
 DKB  H35  H  HCH2   0   0.258  111.0930  105.9650  148.1750
 DKB  H36  H  HCH1   0   0.263  112.6551  102.2982  149.7170
 DKB  H37  H  HCH2   0   0.230  113.4329  103.6284  151.6264
 DKB  H38  H  HCH2   0   0.214  111.7705  103.8127  152.2088
 DKB  H40  H  HCH2   0   0.213  109.6639  102.8517  154.4325
 DKB  H41  H  HCH2   0   0.203  110.2259  101.3269  153.7639
 DKB  H42  H  HCH2   0   0.220  110.7219  100.4797  156.0191
 DKB  H43  H  HCH2   0   0.193  110.2570  102.0187  156.7345
 DKB  H44  H  HNH2   0   0.349  108.4998  100.2784  156.6883
 DKB  H45  H  HNH2   0   0.340  108.0403  101.6263  155.9312
 DKB  H47  H  HCH2   0   0.254  109.9758  102.5255  151.1490
 DKB  H48  H  HCH2   0   0.254  110.7359  101.0958  150.4439
 DKB  H49  H  HCH2   0   0.282  109.1545  103.5893  146.9851
 DKB  H50  H  HCH2   0   0.273  108.2032  102.1509  147.1931
 DKB  H51  H  HCH2   0   0.239  110.5750  102.2298  145.2587
 DKB  H52  H  HCH2   0   0.237  109.0049  102.8331  144.8311
 DKB  H53  H  HCH2   0   0.220  107.9888  100.5986  145.3534
 DKB  H54  H  HCH2   0   0.222  109.0134  100.6867  143.9494
 DKB  H55  H  HCH2   0   0.211  109.3240   98.6049  145.2539
 DKB  H56  H  HCH2   0   0.219  109.8311   99.5160  146.6492
 DKB  H57  H  HCH2   0   0.219  111.8270   98.7268  145.6481
 DKB  H58  H  HCH2   0   0.212  111.7778  100.4213  145.2542
 DKB  H59  H  HCH2   0   0.218  110.6952   99.7163  142.9946
 DKB  H60  H  HCH2   0   0.205  111.0975   98.0740  143.4314
 DKB  H61  H  HCH2   0   0.205  113.0349  100.3983  143.0124
 DKB  H62  H  HCH2   0   0.217  112.7730   99.0500  141.9319
 DKB  H63  H  HCH2   0   0.203  113.6294   97.5113  143.8013
 DKB  H64  H  HCH2   0   0.222  114.0080   98.9475  144.7218
 DKB  H65  H  HCH2   0   0.222  116.0530   98.4149  143.7070
 DKB  H66  H  HCH2   0   0.204  115.4426   99.7096  142.7056
 DKB  H67  H  HCH2   0   0.218  114.5085   97.9049  141.1251
 DKB  H68  H  HCH2   0   0.206  115.3417   96.7198  142.1027
 DKB  H69  H  HCH2   0   0.217  116.6188   98.9922  140.5137
 DKB  H70  H  HCH2   0   0.212  116.6266   97.2970  140.0919
 DKB  H71  H  HCH2   0   0.204  117.9275   96.8459  142.2462
 DKB  H72  H  HCH2   0   0.216  118.0307   98.5777  142.4761
 DKB  H73  H  HCH2   0   0.222  119.1400   98.7620  140.2008
 DKB  H74  H  HCH2   0   0.213  119.0939   97.0191  140.0806
 DKB  H75  H  HCH2   0   0.218  121.2992   97.6237  140.7855
 DKB  H76  H  HCH2   0   0.208  120.5250   96.8780  142.1622
 DKB  H77  H  HCH3   0   0.225  121.8067   98.9313  142.8164
 DKB  H78  H  HCH3   0   0.215  120.8172   99.9026  141.7305
 DKB  H79  H  HCH3   0   0.219  120.0976   99.1579  143.1545

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
 DKB  C48  C47  single  1.524  0.020  1.524
 DKB  C47  C46  single  1.529  0.020  1.529
 DKB  C46  C45  single  1.536  0.020  1.536
 DKB  C45  C44  single  1.528  0.020  1.528
 DKB  C26  C25  single  1.524  0.020  1.524
 DKB  C44  C43  single  1.524  0.020  1.524
 DKB  C25  C24  single  1.526  0.020  1.526
 DKB  C24  C23  single  1.525  0.020  1.525
 DKB  C43  C42  single  1.529  0.020  1.529
 DKB  C41  C42  single  1.536  0.020  1.536
 DKB  C41  C40  single  1.531  0.020  1.531
 DKB  C23  C22  single  1.525  0.020  1.525
 DKB  C22  C21  single  1.525  0.020  1.525
 DKB  C40  C39  single  1.526  0.020  1.526
 DKB  C39  C38  single  1.526  0.020  1.526
 DKB  C21  C20  single  1.526  0.020  1.526
 DKB  C20  C19  single  1.529  0.020  1.529
 DKB  C37  C38  single  1.525  0.020  1.525
 DKB  C37  C36  single  1.528  0.020  1.528
 DKB  C18  C19  single  1.525  0.020  1.525
 DKB  C18  C17  single  1.527  0.020  1.527
 DKB  C36  C35  single  1.526  0.020  1.526
 DKB  C17  C16  single  1.526  0.020  1.526
 DKB  C16  C15  single  1.529  0.020  1.529
 DKB  C35  C34  single  1.526  0.020  1.526
 DKB  C14  C13  single  1.529  0.020  1.529
 DKB  C14  C15  single  1.528  0.020  1.528
 DKB  C13  C12  single  1.525  0.020  1.525
 DKB  C34  C33  single  1.526  0.020  1.526
 DKB  C33  C32  single  1.525  0.020  1.525
 DKB  C12  C11  single  1.506  0.020  1.506
 DKB  C32  C31  single  1.507  0.020  1.507
 DKB  C11  O11  double  1.205  0.020  1.205
 DKB  C11  O3   single  1.331  0.020  1.331
 DKB  O3   C3   single  1.425  0.020  1.425
 DKB  C31  O31  double  1.204  0.020  1.204
 DKB  C31  O2   single  1.334  0.020  1.334
 DKB  O2   C2   single  1.427  0.020  1.427
 DKB  C3   C2   single  1.533  0.020  1.533
 DKB  C2   C1   single  1.523  0.020  1.523
 DKB  C1   O3P  single  1.408  0.020  1.408
 DKB  O3P  P    single  1.654  0.020  1.654
 DKB  P    O4P  single  1.641  0.020  1.641
 DKB  P    O2P  deloc   1.494  0.020  1.494
 DKB  P    O1P  deloc   1.494  0.020  1.494
 DKB  O4P  C4   single  1.417  0.020  1.417
 DKB  C4   C5   single  1.520  0.020  1.520
 DKB  C5   N6   single  1.455  0.020  1.455
 DKB  C48  H1   single  0.970  0.020  1.090
 DKB  C48  H2   single  0.970  0.020  1.090
 DKB  C48  H3   single  0.970  0.020  1.090
 DKB  C47  H4   single  0.970  0.020  1.090
 DKB  C47  H5   single  0.970  0.020  1.090
 DKB  C46  H6   single  0.970  0.020  1.090
 DKB  C46  H7   single  0.970  0.020  1.090
 DKB  C45  H8   single  0.970  0.020  1.090
 DKB  C45  H9   single  0.970  0.020  1.090
 DKB  C44  H10  single  0.970  0.020  1.090
 DKB  C44  H11  single  0.970  0.020  1.090
 DKB  C43  H12  single  0.970  0.020  1.090
 DKB  C43  H13  single  0.970  0.020  1.090
 DKB  C42  H14  single  0.970  0.020  1.090
 DKB  C42  H15  single  0.970  0.020  1.090
 DKB  C41  H16  single  0.970  0.020  1.090
 DKB  C41  H17  single  0.970  0.020  1.090
 DKB  C40  H18  single  0.970  0.020  1.090
 DKB  C40  H19  single  0.970  0.020  1.090
 DKB  C39  H20  single  0.970  0.020  1.090
 DKB  C39  H21  single  0.970  0.020  1.090
 DKB  C38  H22  single  0.970  0.020  1.090
 DKB  C38  H23  single  0.970  0.020  1.090
 DKB  C37  H24  single  0.970  0.020  1.090
 DKB  C37  H25  single  0.970  0.020  1.090
 DKB  C36  H26  single  0.970  0.020  1.090
 DKB  C36  H27  single  0.970  0.020  1.090
 DKB  C35  H28  single  0.970  0.020  1.090
 DKB  C35  H29  single  0.970  0.020  1.090
 DKB  C34  H30  single  0.970  0.020  1.090
 DKB  C34  H31  single  0.970  0.020  1.090
 DKB  C33  H32  single  0.970  0.020  1.090
 DKB  C33  H33  single  0.970  0.020  1.090
 DKB  C32  H34  single  0.970  0.020  1.090
 DKB  C32  H35  single  0.970  0.020  1.090
 DKB  C2   H36  single  0.970  0.020  1.090
 DKB  C1   H37  single  0.970  0.020  1.090
 DKB  C1   H38  single  0.970  0.020  1.090
 DKB  C4   H40  single  0.970  0.020  1.090
 DKB  C4   H41  single  0.970  0.020  1.090
 DKB  C5   H42  single  0.970  0.020  1.090
 DKB  C5   H43  single  0.970  0.020  1.090
 DKB  N6   H44  single  0.890  0.020  1.040
 DKB  N6   H45  single  0.890  0.020  1.040
 DKB  C3   H47  single  0.970  0.020  1.090
 DKB  C3   H48  single  0.970  0.020  1.090
 DKB  C12  H49  single  0.970  0.020  1.090
 DKB  C12  H50  single  0.970  0.020  1.090
 DKB  C13  H51  single  0.970  0.020  1.090
 DKB  C13  H52  single  0.970  0.020  1.090
 DKB  C14  H53  single  0.970  0.020  1.090
 DKB  C14  H54  single  0.970  0.020  1.090
 DKB  C15  H55  single  0.970  0.020  1.090
 DKB  C15  H56  single  0.970  0.020  1.090
 DKB  C16  H57  single  0.970  0.020  1.090
 DKB  C16  H58  single  0.970  0.020  1.090
 DKB  C17  H59  single  0.970  0.020  1.090
 DKB  C17  H60  single  0.970  0.020  1.090
 DKB  C18  H61  single  0.970  0.020  1.090
 DKB  C18  H62  single  0.970  0.020  1.090
 DKB  C19  H63  single  0.970  0.020  1.090
 DKB  C19  H64  single  0.970  0.020  1.090
 DKB  C20  H65  single  0.970  0.020  1.090
 DKB  C20  H66  single  0.970  0.020  1.090
 DKB  C21  H67  single  0.970  0.020  1.090
 DKB  C21  H68  single  0.970  0.020  1.090
 DKB  C22  H69  single  0.970  0.020  1.090
 DKB  C22  H70  single  0.970  0.020  1.090
 DKB  C23  H71  single  0.970  0.020  1.090
 DKB  C23  H72  single  0.970  0.020  1.090
 DKB  C24  H73  single  0.970  0.020  1.090
 DKB  C24  H74  single  0.970  0.020  1.090
 DKB  C25  H75  single  0.970  0.020  1.090
 DKB  C25  H76  single  0.970  0.020  1.090
 DKB  C26  H77  single  0.970  0.020  1.090
 DKB  C26  H78  single  0.970  0.020  1.090
 DKB  C26  H79  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
 DKB  H3   C48  H2   107.32  3.000
 DKB  H3   C48  H1   107.67  3.000
 DKB  H2   C48  H1   107.27  3.000
 DKB  H3   C48  C47  111.01  3.000
 DKB  H2   C48  C47  112.03  3.000
 DKB  H1   C48  C47  111.31  3.000
 DKB  H5   C47  H4   105.98  3.000
 DKB  H5   C47  C46  108.92  3.000
 DKB  H4   C47  C46  109.99  3.000
 DKB  H5   C47  C48  108.80  3.000
 DKB  H4   C47  C48  109.54  3.000
 DKB  C46  C47  C48  113.34  3.000
 DKB  H7   C46  H6   105.38  3.000
 DKB  H7   C46  C45  109.72  3.000
 DKB  H6   C46  C45  109.14  3.000
 DKB  H7   C46  C47  108.01  3.000
 DKB  H6   C46  C47  109.39  3.000
 DKB  C45  C46  C47  114.77  3.000
 DKB  H9   C45  H8   105.28  3.000
 DKB  H9   C45  C44  109.11  3.000
 DKB  H8   C45  C44  107.63  3.000
 DKB  H9   C45  C46  110.09  3.000
 DKB  H8   C45  C46  109.67  3.000
 DKB  C44  C45  C46  114.62  3.000
 DKB  H11  C44  H10  105.93  3.000
 DKB  H11  C44  C43  109.18  3.000
 DKB  H10  C44  C43  109.34  3.000
 DKB  H11  C44  C45  108.60  3.000
 DKB  H10  C44  C45  108.63  3.000
 DKB  C43  C44  C45  114.80  3.000
 DKB  H13  C43  H12  106.01  3.000
 DKB  H13  C43  C42  108.65  3.000
 DKB  H12  C43  C42  108.48  3.000
 DKB  H13  C43  C44  109.44  3.000
 DKB  H12  C43  C44  109.11  3.000
 DKB  C42  C43  C44  114.78  3.000
 DKB  H15  C42  H14  105.45  3.000
 DKB  H15  C42  C41  109.35  3.000
 DKB  H14  C42  C41  109.98  3.000
 DKB  H15  C42  C43  107.74  3.000
 DKB  H14  C42  C43  108.94  3.000
 DKB  C41  C42  C43  114.93  3.000
 DKB  H17  C41  H16  105.46  3.000
 DKB  H17  C41  C40  109.54  3.000
 DKB  H16  C41  C40  107.95  3.000
 DKB  H17  C41  C42  109.02  3.000
 DKB  H16  C41  C42  109.53  3.000
 DKB  C40  C41  C42  114.92  3.000
 DKB  H19  C40  H18  106.05  3.000
 DKB  H19  C40  C39  109.24  3.000
 DKB  H18  C40  C39  109.54  3.000
 DKB  H19  C40  C41  109.91  3.000
 DKB  H18  C40  C41  108.93  3.000
 DKB  C39  C40  C41  112.95  3.000
 DKB  H21  C39  H20  105.75  3.000
 DKB  H21  C39  C38  109.66  3.000
 DKB  H20  C39  C38  108.15  3.000
 DKB  H21  C39  C40  109.19  3.000
 DKB  H20  C39  C40  109.29  3.000
 DKB  C38  C39  C40  114.43  3.000
 DKB  H23  C38  H22  105.90  3.000
 DKB  H23  C38  C37  108.33  3.000
 DKB  H22  C38  C37  110.17  3.000
 DKB  H23  C38  C39  108.71  3.000
 DKB  H22  C38  C39  108.68  3.000
 DKB  C37  C38  C39  114.68  3.000
 DKB  H25  C37  H24  106.04  3.000
 DKB  H25  C37  C36  109.12  3.000
 DKB  H24  C37  C36  109.17  3.000
 DKB  H25  C37  C38  110.47  3.000
 DKB  H24  C37  C38  108.53  3.000
 DKB  C36  C37  C38  113.25  3.000
 DKB  H27  C36  H26  106.01  3.000
 DKB  H27  C36  C35  108.51  3.000
 DKB  H26  C36  C35  110.33  3.000
 DKB  H27  C36  C37  109.42  3.000
 DKB  H26  C36  C37  108.72  3.000
 DKB  C35  C36  C37  113.56  3.000
 DKB  H29  C35  H28  105.84  3.000
 DKB  H29  C35  C34  108.49  3.000
 DKB  H28  C35  C34  109.00  3.000
 DKB  H29  C35  C36  110.26  3.000
 DKB  H28  C35  C36  108.47  3.000
 DKB  C34  C35  C36  114.42  3.000
 DKB  H31  C34  H30  105.92  3.000
 DKB  H31  C34  C33  109.53  3.000
 DKB  H30  C34  C33  109.33  3.000
 DKB  H31  C34  C35  108.17  3.000
 DKB  H30  C34  C35  109.86  3.000
 DKB  C33  C34  C35  113.74  3.000
 DKB  H33  C33  H32  106.03  3.000
 DKB  H33  C33  C32  107.83  3.000
 DKB  H32  C33  C32  109.79  3.000
 DKB  H33  C33  C34  110.06  3.000
 DKB  H32  C33  C34  109.75  3.000
 DKB  C32  C33  C34  113.12  3.000
 DKB  H35  C32  H34  106.35  3.000
 DKB  H35  C32  C31  110.16  3.000
 DKB  H34  C32  C31  106.94  3.000
 DKB  H35  C32  C33  110.73  3.000
 DKB  H34  C32  C33  109.74  3.000
 DKB  C31  C32  C33  112.66  3.000
 DKB  O2   C31  O31  123.64  3.000
 DKB  O2   C31  C32  111.78  3.000
 DKB  O31  C31  C32  124.57  3.000
 DKB  C2   O2   C31  119.42  3.000
 DKB  H36  C2   C3   110.31  3.000
 DKB  H36  C2   C1   109.44  3.000
 DKB  C3   C2   C1   111.20  3.000
 DKB  H36  C2   O2   109.98  3.000
 DKB  C1   C2   O2   108.95  3.000
 DKB  C3   C2   O2   106.93  3.000
 DKB  H38  C1   H37  107.77  3.000
 DKB  H38  C1   O3P  111.83  3.000
 DKB  H37  C1   O3P  111.61  3.000
 DKB  H38  C1   C2   109.10  3.000
 DKB  H37  C1   C2   109.52  3.000
 DKB  O3P  C1   C2   106.98  3.000
 DKB  P    O3P  C1   120.21  3.000
 DKB  O4P  P    O2P  105.28  3.000
 DKB  O2P  P    O1P  122.93  3.000
 DKB  O4P  P    O1P  111.02  3.000
 DKB  O1P  P    O3P  104.38  3.000
 DKB  O2P  P    O3P  109.88  3.000
 DKB  O4P  P    O3P  101.34  3.000
 DKB  C4   O4P  P    120.49  3.000
 DKB  H41  C4   H40  106.74  3.000
 DKB  H41  C4   C5   109.28  3.000
 DKB  H40  C4   C5   109.58  3.000
 DKB  H41  C4   O4P  112.42  3.000
 DKB  H40  C4   O4P  107.19  3.000
 DKB  C5   C4   O4P  111.47  3.000
 DKB  H43  C5   H42  106.92  3.000
 DKB  H43  C5   N6   113.96  3.000
 DKB  H42  C5   N6   108.77  3.000
 DKB  H43  C5   C4   108.99  3.000
 DKB  H42  C5   C4   108.69  3.000
 DKB  N6   C5   C4   109.38  3.000
 DKB  H45  N6   H44  105.67  3.000
 DKB  H45  N6   C5   109.45  3.000
 DKB  H44  N6   C5   109.56  3.000
 DKB  H48  C3   H47  108.11  3.000
 DKB  H48  C3   O3   110.69  3.000
 DKB  H47  C3   O3   104.02  3.000
 DKB  H48  C3   C2   109.50  3.000
 DKB  H47  C3   C2   110.42  3.000
 DKB  O3   C3   C2   113.86  3.000
 DKB  C11  O3   C3   119.90  3.000
 DKB  C12  C11  O11  126.44  3.000
 DKB  O11  C11  O3   123.15  3.000
 DKB  C12  C11  O3   110.38  3.000
 DKB  H50  C12  H49  105.00  3.000
 DKB  H50  C12  C13  110.40  3.000
 DKB  H49  C12  C13  109.40  3.000
 DKB  H50  C12  C11  108.62  3.000
 DKB  H49  C12  C11  105.80  3.000
 DKB  C13  C12  C11  116.87  3.000
 DKB  H52  C13  H51  105.22  3.000
 DKB  H52  C13  C14  107.40  3.000
 DKB  H51  C13  C14  110.89  3.000
 DKB  H52  C13  C12  106.51  3.000
 DKB  H51  C13  C12  110.41  3.000
 DKB  C14  C13  C12  115.72  3.000
 DKB  H54  C14  H53  105.37  3.000
 DKB  H54  C14  C15  108.99  3.000
 DKB  H53  C14  C15  108.88  3.000
 DKB  H54  C14  C13  107.89  3.000
 DKB  H53  C14  C13  108.42  3.000
 DKB  C15  C14  C13  116.70  3.000
 DKB  H56  C15  H55  105.60  3.000
 DKB  H56  C15  C16  109.47  3.000
 DKB  H55  C15  C16  108.74  3.000
 DKB  H56  C15  C14  109.80  3.000
 DKB  H55  C15  C14  108.24  3.000
 DKB  C16  C15  C14  114.59  3.000
 DKB  H58  C16  H57  105.45  3.000
 DKB  H58  C16  C17  109.85  3.000
 DKB  H57  C16  C17  109.27  3.000
 DKB  H58  C16  C15  109.71  3.000
 DKB  H57  C16  C15  108.60  3.000
 DKB  C17  C16  C15  113.63  3.000
 DKB  H60  C17  H59  105.78  3.000
 DKB  H60  C17  C18  109.58  3.000
 DKB  H59  C17  C18  108.02  3.000
 DKB  H60  C17  C16  108.93  3.000
 DKB  H59  C17  C16  109.81  3.000
 DKB  C18  C17  C16  114.37  3.000
 DKB  H62  C18  H61  105.86  3.000
 DKB  H62  C18  C19  109.80  3.000
 DKB  H61  C18  C19  108.56  3.000
 DKB  H62  C18  C17  108.49  3.000
 DKB  H61  C18  C17  109.10  3.000
 DKB  C19  C18  C17  114.66  3.000
 DKB  H64  C19  H63  105.89  3.000
 DKB  H64  C19  C20  109.05  3.000
 DKB  H63  C19  C20  109.31  3.000
 DKB  H64  C19  C18  109.16  3.000
 DKB  H63  C19  C18  109.74  3.000
 DKB  C20  C19  C18  113.42  3.000
 DKB  H66  C20  H65  105.84  3.000
 DKB  H66  C20  C21  109.68  3.000
 DKB  H65  C20  C21  109.15  3.000
 DKB  H66  C20  C19  109.36  3.000
 DKB  H65  C20  C19  109.03  3.000
 DKB  C21  C20  C19  113.49  3.000
 DKB  H68  C21  H67  105.90  3.000
 DKB  H68  C21  C22  109.24  3.000
 DKB  H67  C21  C22  108.49  3.000
 DKB  H68  C21  C20  108.70  3.000
 DKB  H67  C21  C20  109.72  3.000
 DKB  C22  C21  C20  114.45  3.000
 DKB  H70  C22  H69  105.76  3.000
 DKB  H70  C22  C23  109.04  3.000
 DKB  H69  C22  C23  108.90  3.000
 DKB  H70  C22  C21  108.79  3.000
 DKB  H69  C22  C21  109.32  3.000
 DKB  C23  C22  C21  114.66  3.000
 DKB  H72  C23  H71  106.13  3.000
 DKB  H72  C23  C24  109.74  3.000
 DKB  H71  C23  C24  109.22  3.000
 DKB  H72  C23  C22  109.52  3.000
 DKB  H71  C23  C22  109.66  3.000
 DKB  C24  C23  C22  112.38  3.000
 DKB  H74  C24  H73  105.89  3.000
 DKB  H74  C24  C25  109.35  3.000
 DKB  H73  C24  C25  108.75  3.000
 DKB  H74  C24  C23  108.63  3.000
 DKB  H73  C24  C23  109.28  3.000
 DKB  C25  C24  C23  114.58  3.000
 DKB  H76  C25  H75  105.93  3.000
 DKB  H76  C25  C26  109.78  3.000
 DKB  H75  C25  C26  108.86  3.000
 DKB  H76  C25  C24  109.53  3.000
 DKB  H75  C25  C24  108.81  3.000
 DKB  C26  C25  C24  113.64  3.000
 DKB  H79  C26  H78  107.52  3.000
 DKB  H79  C26  H77  107.32  3.000
 DKB  H78  C26  H77  107.55  3.000
 DKB  H79  C26  C25  112.07  3.000
 DKB  H78  C26  C25  110.84  3.000
 DKB  H77  C26  C25  111.32  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
 DKB  Var_01   C45  C46  C47  C48    69.57  30.0  3
 DKB  Var_02   C44  C45  C46  C47    98.67  30.0  3
 DKB  Var_03   C43  C44  C45  C46   -58.51  30.0  3
 DKB  Var_04   C42  C43  C44  C45  -172.60  30.0  3
 DKB  Var_05   C41  C42  C43  C44   -58.85  30.0  3
 DKB  Var_06   C40  C41  C42  C43    94.46  30.0  1
 DKB  Var_07   C39  C40  C41  C42    72.24  30.0  3
 DKB  Var_08   C38  C39  C40  C41  -171.51  30.0  3
 DKB  Var_09   C37  C38  C39  C40   -66.56  30.0  3
 DKB  Var_10   C36  C37  C38  C39  -176.04  30.0  2
 DKB  Var_11   C35  C36  C37  C38   -70.88  30.0  3
 DKB  Var_12   C34  C35  C36  C37   176.34  30.0  3
 DKB  Var_13   C33  C34  C35  C36   -68.89  30.0  3
 DKB  Var_14   C32  C33  C34  C35  -175.67  30.0  3
 DKB  Var_15   C31  C32  C33  C34    66.48  30.0  3
 DKB  Var_16   O31  C31  C32  C33    37.88  30.0  3
 DKB  Var_17   O2   C31  C32  C33  -143.06  30.0  3
 DKB  Var_18   C2   O2   C31  C32   174.37  30.0  3
 DKB  Var_19   C2   O2   C31  O31    -6.56  30.0  3
 DKB  Var_20   C11  O3   C3   C2     61.81  30.0  2
 DKB  Var_21   P    O3P  C1   C2   -173.44  30.0  3
 DKB  Var_22   O4P  P    O3P  C1     62.31  30.0  3
 DKB  Var_23   O2P  P    O3P  C1    -48.69  30.0  3
 DKB  Var_24   O1P  P    O3P  C1    177.71  30.0  3
 DKB  Var_25   C4   O4P  P    O3P    69.11  30.0  3
 DKB  Var_26   C5   C4   O4P  P      97.88  30.0  3
 DKB  Var_27   C4   O4P  P    O1P   -41.29  30.0  3
 DKB  Var_28   C4   O4P  P    O2P  -176.42  30.0  3
 DKB  Var_29   N6   C5   C4   O4P   176.64  30.0  3
 DKB  Var_30   C12  C11  O3   C3   -176.36  30.0  1
 DKB  Var_31   O11  C11  O3   C3      1.89  30.0  1
 DKB  Var_32   C13  C12  C11  O3   -177.39  30.0  1
 DKB  Var_33   C14  C13  C12  C11    85.37  30.0  1
 DKB  Var_34   C13  C12  C11  O11     4.44  30.0  1
 DKB  Var_35   C15  C14  C13  C12   -75.25  30.0  1
 DKB  Var_36   C16  C15  C14  C13   -63.86  30.0  3
 DKB  Var_37   C17  C16  C15  C14   -70.86  30.0  1
 DKB  Var_38   C18  C17  C16  C15   168.26  30.0  2
 DKB  Var_39   C19  C18  C17  C16    56.83  30.0  1
 DKB  Var_40   C20  C19  C18  C17   173.25  30.0  3
 DKB  Var_41   C21  C20  C19  C18   -77.59  30.0  1
 DKB  Var_42   C22  C21  C20  C19   172.03  30.0  1
 DKB  Var_43   C23  C22  C21  C20    57.95  30.0  2
 DKB  Var_44   C24  C23  C22  C21   172.08  30.0  1
 DKB  Var_45   C25  C24  C23  C22   175.78  30.0  2
 DKB  Var_46   C26  C25  C24  C23   -68.54  30.0  1
 DKB  Var_47   H6   C46  C47  C48  -167.38  30.0  3
 DKB  Var_48   H7   C46  C47  C48   -53.17  30.0  3
 DKB  Var_49   H8   C45  C46  C47  -140.16  30.0  3
 DKB  Var_50   H9   C45  C46  C47   -24.77  30.0  3
 DKB  Var_51   H1   C48  C47  C46   179.83  30.0  3
 DKB  Var_52   H2   C48  C47  C46   -60.06  30.0  3
 DKB  Var_53   H3   C48  C47  C46    59.91  30.0  3
 DKB  Var_54   H10  C44  C45  C46    64.22  30.0  3
 DKB  Var_55   H11  C44  C45  C46   178.99  30.0  3
 DKB  Var_56   H4   C47  C46  C45   -53.42  30.0  1
 DKB  Var_57   H5   C47  C46  C45  -169.17  30.0  1
 DKB  Var_58   H12  C43  C44  C45   -50.63  30.0  3
 DKB  Var_59   H13  C43  C44  C45    64.95  30.0  3
 DKB  Var_60   H6   C46  C45  C44   -24.52  30.0  1
 DKB  Var_61   H7   C46  C45  C44  -139.52  30.0  1
 DKB  Var_62   H14  C42  C43  C44    65.07  30.0  3
 DKB  Var_63   H15  C42  C43  C44   178.98  30.0  3
 DKB  Var_64   H8   C45  C44  C43   179.20  30.0  1
 DKB  Var_65   H9   C45  C44  C43    65.45  30.0  1
 DKB  Var_66   H16  C41  C42  C43  -143.84  30.0  1
 DKB  Var_67   H17  C41  C42  C43   -28.92  30.0  1
 DKB  Var_68   H10  C44  C43  C42    65.05  30.0  2
 DKB  Var_69   H11  C44  C43  C42   -50.42  30.0  2
 DKB  Var_70   H18  C40  C41  C42  -165.82  30.0  3
 DKB  Var_71   H19  C40  C41  C42   -50.04  30.0  3
 DKB  Var_72   H12  C43  C42  C41   178.83  30.0  1
 DKB  Var_73   H13  C43  C42  C41    64.01  30.0  1
 DKB  Var_74   H20  C39  C40  C41   -50.08  30.0  3
 DKB  Var_75   H21  C39  C40  C41    65.16  30.0  3
 DKB  Var_76   H14  C42  C41  C40   -28.91  30.0  3
 DKB  Var_77   H15  C42  C41  C40  -144.26  30.0  3
 DKB  Var_78   H22  C38  C39  C40    57.22  30.0  3
 DKB  Var_79   H23  C38  C39  C40   172.04  30.0  3
 DKB  Var_80   H16  C41  C40  C39   -50.31  30.0  1
 DKB  Var_81   H17  C41  C40  C39  -164.66  30.0  1
 DKB  Var_82   H24  C37  C38  C39   -54.64  30.0  2
 DKB  Var_83   H25  C37  C38  C39    61.21  30.0  2
 DKB  Var_84   H18  C40  C39  C38    66.89  30.0  2
 DKB  Var_85   H19  C40  C39  C38   -48.87  30.0  2
 DKB  Var_86   H26  C36  C37  C38    52.36  30.0  3
 DKB  Var_87   H27  C36  C37  C38   167.72  30.0  3
 DKB  Var_88   H20  C39  C38  C37   171.39  30.0  1
 DKB  Var_89   H21  C39  C38  C37    56.52  30.0  1
 DKB  Var_90   H28  C35  C36  C37   -61.74  30.0  3
 DKB  Var_91   H29  C35  C36  C37    53.73  30.0  3
 DKB  Var_92   H22  C38  C37  C36    60.98  30.0  3
 DKB  Var_93   H23  C38  C37  C36   -54.44  30.0  3
 DKB  Var_94   H30  C34  C35  C36    54.01  30.0  3
 DKB  Var_95   H31  C34  C35  C36   169.19  30.0  3
 DKB  Var_96   H24  C37  C36  C35   168.09  30.0  2
 DKB  Var_97   H25  C37  C36  C35    52.62  30.0  2
 DKB  Var_98   H32  C33  C34  C35   -52.68  30.0  3
 DKB  Var_99   H33  C33  C34  C35    63.65  30.0  3
 DKB  Var_100  H26  C36  C35  C34    53.99  30.0  1
 DKB  Var_101  H27  C36  C35  C34   -61.74  30.0  1
 DKB  Var_102  H34  C32  C33  C34  -174.50  30.0  3
 DKB  Var_103  H35  C32  C33  C34   -57.39  30.0  3
 DKB  Var_104  H28  C35  C34  C33   169.48  30.0  2
 DKB  Var_105  H29  C35  C34  C33    54.67  30.0  2
 DKB  Var_106  H30  C34  C33  C32    61.14  30.0  1
 DKB  Var_107  H31  C34  C33  C32   -54.51  30.0  1
 DKB  Var_108  H32  C33  C32  C31   -56.49  30.0  1
 DKB  Var_109  H33  C33  C32  C31  -171.58  30.0  1
 DKB  Var_110  H34  C32  C31  O31   -82.77  30.0  2
 DKB  Var_111  H35  C32  C31  O31   162.06  30.0  2
 DKB  Var_112  H34  C32  C31  O2     96.30  30.0  2
 DKB  Var_113  H35  C32  C31  O2    -18.88  30.0  2
 DKB  Var_114  H37  C1   O3P  P      66.77  30.0  2
 DKB  Var_115  H38  C1   O3P  P     -54.04  30.0  2
 DKB  Var_116  H40  C4   O4P  P    -142.21  30.0  3
 DKB  Var_117  H41  C4   O4P  P     -25.22  30.0  3
 DKB  Var_118  H42  C5   C4   O4P   -64.74  30.0  3
 DKB  Var_119  H43  C5   C4   O4P    51.45  30.0  3
 DKB  Var_120  H44  N6   C5   C4    172.91  30.0  3
 DKB  Var_121  H45  N6   C5   C4    -71.65  30.0  3
 DKB  Var_122  H40  C4   C5   N6     58.15  30.0  1
 DKB  Var_123  H41  C4   C5   N6    -58.49  30.0  1
 DKB  Var_124  H49  C12  C11  O3     60.57  30.0  1
 DKB  Var_125  H50  C12  C11  O3    -51.72  30.0  1
 DKB  Var_126  H51  C13  C12  C11   -41.62  30.0  1
 DKB  Var_127  H52  C13  C12  C11  -155.35  30.0  1
 DKB  Var_128  H47  C3   O3   C11  -177.95  30.0  3
 DKB  Var_129  H48  C3   O3   C11   -62.06  30.0  3
 DKB  Var_130  H49  C12  C11  O11  -117.60  30.0  1
 DKB  Var_131  H50  C12  C11  O11   130.11  30.0  1
 DKB  Var_132  H53  C14  C13  C12    48.07  30.0  1
 DKB  Var_133  H54  C14  C13  C12   161.71  30.0  1
 DKB  Var_134  H55  C15  C14  C13   174.62  30.0  3
 DKB  Var_135  H56  C15  C14  C13    59.81  30.0  3
 DKB  Var_136  H49  C12  C13  C14  -154.49  30.0  3
 DKB  Var_137  H50  C12  C13  C14   -39.41  30.0  3
 DKB  Var_138  H57  C16  C15  C14   167.32  30.0  1
 DKB  Var_139  H58  C16  C15  C14    52.54  30.0  1
 DKB  Var_140  H59  C17  C16  C15    46.66  30.0  2
 DKB  Var_141  H60  C17  C16  C15   -68.76  30.0  2
 DKB  Var_142  H51  C13  C14  C15    51.50  30.0  3
 DKB  Var_143  H52  C13  C14  C15   165.96  30.0  3
 DKB  Var_144  H61  C18  C17  C16   -65.15  30.0  1
 DKB  Var_145  H62  C18  C17  C16   179.97  30.0  1
 DKB  Var_146  H53  C14  C15  C16   173.06  30.0  1
 DKB  Var_147  H54  C14  C15  C16    58.61  30.0  1
 DKB  Var_148  H63  C19  C18  C17    50.69  30.0  3
 DKB  Var_149  H64  C19  C18  C17   -64.94  30.0  3
 DKB  Var_150  H55  C15  C16  C17    50.39  30.0  3
 DKB  Var_151  H56  C15  C16  C17   165.30  30.0  3
 DKB  Var_152  H65  C20  C19  C18   160.51  30.0  1
 DKB  Var_153  H66  C20  C19  C18    45.22  30.0  1
 DKB  Var_154  H57  C16  C17  C18   -70.29  30.0  3
 DKB  Var_155  H58  C16  C17  C18    44.94  30.0  3
 DKB  Var_156  H67  C21  C20  C19    49.82  30.0  1
 DKB  Var_157  H68  C21  C20  C19   -65.55  30.0  1
 DKB  Var_158  H59  C17  C18  C19   179.42  30.0  3
 DKB  Var_159  H60  C17  C18  C19   -65.80  30.0  3
 DKB  Var_160  H69  C22  C21  C20   -64.64  30.0  2
 DKB  Var_161  H70  C22  C21  C20  -179.68  30.0  2
 DKB  Var_162  H61  C18  C19  C20   -64.47  30.0  1
 DKB  Var_163  H62  C18  C19  C20    50.82  30.0  1
 DKB  Var_164  H71  C23  C22  C21    50.40  30.0  1
 DKB  Var_165  H72  C23  C22  C21   -65.68  30.0  1
 DKB  Var_166  H63  C19  C20  C21    45.20  30.0  3
 DKB  Var_167  H64  C19  C20  C21   160.54  30.0  3
 DKB  Var_168  H73  C24  C23  C22    53.46  30.0  2
 DKB  Var_169  H74  C24  C23  C22   -61.63  30.0  2
 DKB  Var_170  H65  C20  C21  C22   -66.14  30.0  3
 DKB  Var_171  H66  C20  C21  C22    49.40  30.0  3
 DKB  Var_172  H75  C25  C24  C23   170.00  30.0  1
 DKB  Var_173  H76  C25  C24  C23    54.64  30.0  1
 DKB  Var_174  H67  C21  C22  C23  -179.17  30.0  3
 DKB  Var_175  H68  C21  C22  C23   -64.17  30.0  3
 DKB  Var_176  H77  C26  C25  C24  -177.23  30.0  3
 DKB  Var_177  H78  C26  C25  C24   -57.56  30.0  3
 DKB  Var_178  H79  C26  C25  C24    62.57  30.0  3
 DKB  Var_179  H69  C22  C23  C24   -65.11  30.0  3
 DKB  Var_180  H70  C22  C23  C24    49.84  30.0  3
 DKB  Var_181  H71  C23  C24  C25   -62.29  30.0  3
 DKB  Var_182  H72  C23  C24  C25    53.67  30.0  3
 DKB  Var_183  H73  C24  C25  C26    54.07  30.0  3
 DKB  Var_184  H74  C24  C25  C26   169.26  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
 DKB  chir_01  C2  O2  C3  C1  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
 DKB  plan-1  O3   0.020
 DKB  plan-1  C11  0.020
 DKB  plan-1  O11  0.020
 DKB  plan-1  C12  0.020
 DKB  plan-2  C32  0.020
 DKB  plan-2  C31  0.020
 DKB  plan-2  O31  0.020
 DKB  plan-2  O2   0.020

