# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 20:31:08 2022
#   Inital geometry file: a 486 line input string
#   Ligand name: (1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gulopyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexadecyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (R)-phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCC[C@H](O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCC[C@@H](C)CCCCCCCC)O[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O
#
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
 Z69  Z69  "(1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gulopyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexadecyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (R)-phosphate"  ligand  237  97  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z69
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
 Z69  O47   O  O      0  -0.803  41.1974  -15.8159   8.9293
 Z69  P46   P  P      0   1.361  41.4249  -17.2087   8.4328
 Z69  O48   O  OP    -1  -0.886  42.7874  -17.8047   8.2909
 Z69  O49   O  O2     0  -0.603  40.5936  -18.2650   9.3690
 Z69  C50   C  CH2    0  -0.225  39.3221  -17.9402   9.8831
 Z69  C51   C  CH1    0  -0.013  38.7452  -19.1931  10.5430
 Z69  O52   O  O2     0  -0.567  37.4200  -18.9477  10.9852
 Z69  C53   C  CH1    0   0.333  37.1836  -18.1271  12.1201
 Z69  O54   O  OH1    0  -0.607  36.9713  -18.8915  13.2590
 Z69  C55   C  CH2    0  -0.544  35.9332  -17.3120  11.8588
 Z69  C56   C  CH2    0  -0.458  36.0372  -16.4014  10.6448
 Z69  C57   C  CH2    0  -0.405  34.8626  -15.4367  10.5669
 Z69  C58   C  CH2    0  -0.420  34.9066  -14.4751   9.3855
 Z69  C59   C  CH2    0  -0.416  34.8579  -15.1543   8.0255
 Z69  C60   C  CH2    0  -0.341  34.8020  -14.1913   6.8460
 Z69  C61   C  CH2    0  -0.433  34.7531  -14.9517   5.5289
 Z69  C62   C  CH2    0  -0.416  34.8356  -14.1009   4.2691
 Z69  C63   C  CH2    0  -0.444  34.8824  -14.9726   3.0189
 Z69  C64   C  CH2    0  -0.422  35.0202  -14.1971   1.7158
 Z69  C65   C  CH2    0  -0.468  34.9594  -15.0736   0.4669
 Z69  C66   C  CH2    0  -0.469  36.0565  -16.1340   0.3920
 Z69  C67   C  CH2    0  -0.436  36.0741  -16.9293  -0.9199
 Z69  C68   C  CH2    0  -0.446  37.0246  -16.3945  -1.9892
 Z69  C69   C  CH3    0  -0.659  36.7310  -14.9792  -2.4685
 Z69  C97   C  CH2    0  -0.224  39.6607  -19.8171  11.5879
 Z69  O70   O  O2     0  -0.492  40.0822  -18.8307  12.5029
 Z69  C71   C  CH1    0   0.346  40.5212  -19.2548  13.7610
 Z69  O72   O  OH1    0  -0.673  39.4502  -19.7791  14.5091
 Z69  C73   C  CH2    0  -0.514  41.0862  -18.0184  14.4346
 Z69  C74   C  CH2    0  -0.483  41.5091  -18.1992  15.8941
 Z69  C75   C  CH2    0  -0.503  40.4238  -17.9621  16.9490
 Z69  C76   C  CH2    0  -0.395  40.1536  -16.5090  17.3488
 Z69  C77   C  CH2    0  -0.504  39.5534  -15.5853  16.2789
 Z69  C78   C  CH2    0  -0.445  40.5794  -14.7458  15.5175
 Z69  C79   C  CH2    0  -0.438  39.9757  -13.9121  14.3860
 Z69  C80   C  CH2    0  -0.456  39.6235  -14.7360  13.1500
 Z69  C81   C  CH1    0  -0.196  38.9409  -13.9742  12.0085
 Z69  C82   C  CH3    0  -0.737  37.5479  -13.5030  12.4199
 Z69  C83   C  CH2    0  -0.430  39.8124  -12.8271  11.4662
 Z69  C84   C  CH2    0  -0.419  39.8040  -12.6794   9.9460
 Z69  C85   C  CH2    0  -0.468  38.4493  -12.3625   9.3268
 Z69  C86   C  CH2    0  -0.444  38.4892  -12.1677   7.8127
 Z69  C87   C  CH2    0  -0.396  38.7128  -13.4512   7.0194
 Z69  C88   C  CH2    0  -0.433  38.7294  -13.2178   5.5143
 Z69  C89   C  CH2    0  -0.477  38.8763  -14.4965   4.7001
 Z69  C90   C  CH3    0  -0.731  38.9365  -14.2352   3.2028
 Z69  O45   O  O2     0  -0.638  40.5912  -17.2838   7.0001
 Z69  C44   C  CH1    0   0.011  40.8750  -18.1402   5.9086
 Z69  C24   C  CH1    0   0.026  40.6983  -19.6194   6.2636
 Z69  C25   C  CH1    0  -0.081  40.9638  -20.5136   5.0535
 Z69  O26   O  OH1    0  -0.609  40.8785  -21.8469   5.4862
 Z69  C27   C  CH1    0   0.012  42.3443  -20.2111   4.4712
 Z69  O28   O  OH1    0  -0.698  42.5308  -21.0915   3.3883
 Z69  C29   C  CH1    0  -0.012  42.4757  -18.7498   4.0646
 Z69  O30   O  OH1    0  -0.666  41.5652  -18.4600   3.0338
 Z69  C31   C  CH1    0   0.000  42.2446  -17.8695   5.2911
 Z69  O32   O  O2     0  -0.518  42.2569  -16.5119   4.9048
 Z69  C33   C  CH1    0   0.315  43.4741  -15.8416   4.9118
 Z69  O34   O  O2     0  -0.511  43.5244  -14.9228   5.9630
 Z69  C35   C  CH1    0   0.002  42.8217  -13.7127   5.7456
 Z69  C36   C  CH2    0  -0.191  42.7884  -13.0159   7.0947
 Z69  O37   O  OH1    0  -0.647  42.0932  -11.8000   6.9508
 Z69  C38   C  CH1    0   0.061  43.5056  -12.8862   4.6428
 Z69  O39   O  OH1    0  -0.612  42.4984  -12.2323   3.9119
 Z69  C40   C  CH1    0   0.055  44.3737  -13.8132   3.7756
 Z69  O41   O  OH1    0  -0.655  44.6239  -13.1397   2.5627
 Z69  C42   C  CH1    0  -0.178  43.7064  -15.1666   3.5413
 Z69  O43   O  OH1    0  -0.682  42.4906  -15.0454   2.8479
 Z69  O23   O  O2     0  -0.482  39.4469  -19.8485   6.8816
 Z69  C22   C  CH1    0   0.313  38.2742  -19.9449   6.1279
 Z69  C91   C  CH1    0  -0.081  37.2930  -18.8584   6.5781
 Z69  O92   O  OH1    0  -0.657  37.7549  -17.5772   6.2578
 Z69  C93   C  CH1    0  -0.025  35.9105  -19.0504   5.9472
 Z69  O94   O  OH1    0  -0.622  35.9290  -18.4862   4.6564
 Z69  C95   C  CH1    0   0.011  35.5285  -20.5419   5.8953
 Z69  O96   O  OH1    0  -0.573  34.1634  -20.6608   6.2071
 Z69  C20   C  CH1    0  -0.030  36.4321  -21.4109   6.7735
 Z69  O21   O  O2     0  -0.490  37.7675  -21.2404   6.3238
 Z69  C19   C  CH2    0  -0.146  36.2888  -21.2409   8.2949
 Z69  O18   O  O2     0  -0.578  35.3672  -22.1942   8.7730
 Z69  C16   C  CH1    0   0.323  34.9593  -22.0780  10.1303
 Z69  O17   O  OH1    0  -0.651  35.9709  -21.6285  10.9715
 Z69  C15   C  CH2    0  -0.514  33.6457  -21.3071  10.2685
 Z69  C14   C  CH2    0  -0.494  33.5801  -19.9128   9.6565
 Z69  C13   C  CH2    0  -0.404  32.2339  -19.2336   9.8923
 Z69  C12   C  CH2    0  -0.456  32.0302  -18.0416   8.9627
 Z69  C11   C  CH2    0  -0.455  30.7751  -17.2166   9.2366
 Z69  C10   C  CH2    0  -0.460  30.8829  -16.3784  10.5048
 Z69  C09   C  CH2    0  -0.466  29.6615  -15.5214  10.8227
 Z69  C08   C  CH2    0  -0.438  29.2726  -14.5029   9.7495
 Z69  C07   C  CH2    0  -0.418  30.4015  -13.5929   9.2665
 Z69  C06   C  CH2    0  -0.428  31.1417  -12.8407  10.3653
 Z69  C05   C  CH2    0  -0.415  32.1422  -11.8296   9.8119
 Z69  C04   C  CH2    0  -0.378  33.1748  -11.3782  10.8376
 Z69  C03   C  CH2    0  -0.435  34.2029  -10.4108  10.2637
 Z69  C02   C  CH2    0  -0.409  35.3551  -10.0841  11.2103
 Z69  C01   C  CH3    0  -0.633  34.9260   -9.3838  12.4930
 Z69  H50   H  HCH2   0   0.223  39.3902  -17.1071  10.5901
 Z69  H50A  H  HCH2   0   0.300  38.6316  -17.6278   9.0918
 Z69  H51   H  HCH1   0   0.137  38.6328  -19.9514   9.7628
 Z69  H53   H  HCH1   0   0.224  38.0262  -17.4390  12.2585
 Z69  HO54  H  HOH1   0   0.447  37.8164  -19.1341  13.6703
 Z69  H55   H  HCH2   0   0.226  35.0695  -17.9785  11.7529
 Z69  H55A  H  HCH2   0   0.251  35.7493  -16.7032  12.7494
 Z69  H56   H  HCH2   0   0.232  36.9682  -15.8247  10.6881
 Z69  H56A  H  HCH2   0   0.239  36.0906  -17.0039   9.7354
 Z69  H57   H  HCH2   0   0.199  33.9313  -16.0104  10.5301
 Z69  H57A  H  HCH2   0   0.240  34.8190  -14.8563  11.4943
 Z69  H58   H  HCH2   0   0.229  34.0613  -13.7880   9.4689
 Z69  H58A  H  HCH2   0   0.176  35.8060  -13.8548   9.4544
 Z69  H59   H  HCH2   0   0.199  35.7253  -15.8103   7.8979
 Z69  H59A  H  HCH2   0   0.198  33.9803  -15.8091   7.9850
 Z69  H60   H  HCH2   0   0.228  33.9286  -13.5367   6.9409
 Z69  H60A  H  HCH2   0   0.150  35.6795  -13.5357   6.8635
 Z69  H61   H  HCH2   0   0.135  35.5778  -15.6704   5.5140
 Z69  H61A  H  HCH2   0   0.238  33.8348  -15.5499   5.4996
 Z69  H62   H  HCH2   0   0.220  33.9820  -13.4169   4.2161
 Z69  H62A  H  HCH2   0   0.255  35.7329  -13.4712   4.3109
 Z69  H63   H  HCH2   0   0.211  35.7153  -15.6746   3.1247
 Z69  H63A  H  HCH2   0   0.222  33.9751  -15.5870   2.9771
 Z69  H64   H  HCH2   0   0.233  34.2260  -13.4457   1.6585
 Z69  H64A  H  HCH2   0   0.173  35.9628  -13.6392   1.7221
 Z69  H65   H  HCH2   0   0.210  33.9850  -15.5734   0.4260
 Z69  H65A  H  HCH2   0   0.235  35.0025  -14.4330  -0.4167
 Z69  H66   H  HCH2   0   0.238  37.0344  -15.6633   0.5516
 Z69  H66A  H  HCH2   0   0.245  35.9284  -16.8297   1.2249
 Z69  H67   H  HCH2   0   0.234  36.3604  -17.9632  -0.7095
 Z69  H67A  H  HCH2   0   0.243  35.0588  -16.9817  -1.3288
 Z69  H68   H  HCH2   0   0.196  38.0485  -16.4383  -1.6047
 Z69  H68A  H  HCH2   0   0.212  36.9979  -17.0720  -2.8476
 Z69  H69   H  HCH3   0   0.250  37.3962  -14.6996  -3.2867
 Z69  H69A  H  HCH3   0   0.231  35.7051  -14.8871  -2.8304
 Z69  H69B  H  HCH3   0   0.192  36.8688  -14.2431  -1.6755
 Z69  H97   H  HCH2   0   0.286  39.1163  -20.6338  12.0765
 Z69  H97A  H  HCH2   0   0.207  40.5236  -20.2675  11.0848
 Z69  H71   H  HCH1   0   0.216  41.2964  -20.0286  13.6588
 Z69  HO72  H  HOH1   0   0.446  39.4413  -20.7402  14.4484
 Z69  H73   H  HCH2   0   0.202  41.9482  -17.7043  13.8408
 Z69  H73A  H  HCH2   0   0.269  40.3508  -17.2180  14.3420
 Z69  H74   H  HCH2   0   0.240  41.9174  -19.2066  16.0216
 Z69  H74A  H  HCH2   0   0.293  42.3442  -17.5243  16.1017
 Z69  H75   H  HCH2   0   0.279  39.4885  -18.4268  16.6307
 Z69  H75A  H  HCH2   0   0.129  40.7213  -18.4909  17.8593
 Z69  H76   H  HCH2   0   0.214  39.4707  -16.5405  18.2022
 Z69  H76A  H  HCH2   0   0.232  41.0780  -16.0634  17.7338
 Z69  H77   H  HCH2   0   0.240  38.9444  -16.1737  15.5856
 Z69  H77A  H  HCH2   0   0.225  38.8555  -14.8909  16.7568
 Z69  H78   H  HCH2   0   0.240  41.0686  -14.0799  16.2350
 Z69  H78A  H  HCH2   0   0.218  41.3752  -15.3800  15.1142
 Z69  H79   H  HCH2   0   0.247  39.0898  -13.3915  14.7639
 Z69  H79A  H  HCH2   0   0.202  40.6862  -13.1294  14.1050
 Z69  H80   H  HCH2   0   0.212  40.5421  -15.1934  12.7649
 Z69  H80A  H  HCH2   0   0.228  38.9755  -15.5716  13.4382
 Z69  H81   H  HCH1   0   0.225  38.8132  -14.7053  11.1985
 Z69  H82   H  HCH3   0   0.235  37.0102  -13.0444  11.5897
 Z69  H82A  H  HCH3   0   0.226  36.9402  -14.3374  12.7778
 Z69  H82B  H  HCH3   0   0.268  37.5965  -12.7617  13.2197
 Z69  H83   H  HCH2   0   0.174  39.5149  -11.8817  11.9337
 Z69  H83A  H  HCH2   0   0.233  40.8519  -12.9896  11.7685
 Z69  H84   H  HCH2   0   0.212  40.5071  -11.8846   9.6727
 Z69  H84A  H  HCH2   0   0.254  40.2035  -13.5994   9.5135
 Z69  H85   H  HCH2   0   0.234  37.7416  -13.1662   9.5500
 Z69  H85A  H  HCH2   0   0.256  38.0390  -11.4620   9.7970
 Z69  H86   H  HCH2   0   0.213  37.5437  -11.7200   7.4886
 Z69  H86A  H  HCH2   0   0.176  39.2709  -11.4437   7.5581
 Z69  H87   H  HCH2   0   0.219  39.6507  -13.9296   7.3156
 Z69  H87A  H  HCH2   0   0.155  37.9212  -14.1684   7.2673
 Z69  H88   H  HCH2   0   0.218  37.8058  -12.7080   5.2130
 Z69  H88A  H  HCH2   0   0.234  39.5483  -12.5332   5.2655
 Z69  H89   H  HCH2   0   0.228  39.7798  -15.0278   5.0137
 Z69  H89A  H  HCH2   0   0.228  38.0394  -15.1656   4.9222
 Z69  H90   H  HCH3   0   0.234  39.0079  -15.1632   2.6339
 Z69  H90A  H  HCH3   0   0.298  38.0446  -13.7070   2.8612
 Z69  H90B  H  HCH3   0   0.224  39.8018  -13.6216   2.9454
 Z69  H44   H  HCH1   0   0.230  40.1244  -17.8863   5.1517
 Z69  H24   H  HCH1   0   0.222  41.4314  -19.8828   7.0335
 Z69  H25   H  HCH1   0   0.202  40.2217  -20.3104   4.2681
 Z69  HO26  H  HOH1   0   0.465  41.0874  -22.4110   4.7341
 Z69  H27   H  HCH1   0   0.209  43.0913  -20.3956   5.2579
 Z69  HO28  H  HOH1   0   0.430  43.4720  -21.1585   3.2010
 Z69  H29   H  HCH1   0   0.254  43.5121  -18.5845   3.7253
 Z69  HO30  H  HOH1   0   0.453  41.6181  -17.5125   2.8573
 Z69  H31   H  HCH1   0   0.198  43.0269  -18.0753   6.0270
 Z69  H33   H  HCH1   0   0.226  44.3005  -16.5338   5.1074
 Z69  H35   H  HCH1   0   0.223  41.7913  -13.9167   5.4254
 Z69  H36   H  HCH2   0   0.236  42.3053  -13.6796   7.8208
 Z69  H36A  H  HCH2   0   0.194  43.8214  -12.8534   7.4334
 Z69  HO37  H  HOH1   0   0.437  42.0665  -11.3669   7.8083
 Z69  H38   H  HCH1   0   0.143  44.1805  -12.1491   5.1023
 Z69  HO39  H  HOH1   0   0.462  42.9192  -11.6775   3.2473
 Z69  H40   H  HCH1   0   0.204  45.3110  -13.9942   4.3170
 Z69  HO41  H  HOH1   0   0.468  45.3388  -13.5885   2.0994
 Z69  H42   H  HCH1   0   0.300  44.4010  -15.8072   2.9753
 Z69  HO43  H  HOH1   0   0.454  42.6328  -14.4220   2.1271
 Z69  H22   H  HCH1   0   0.287  38.4767  -19.8052   5.0574
 Z69  H91   H  HCH1   0   0.256  37.1740  -18.9483   7.6656
 Z69  HO92  H  HOH1   0   0.452  38.5505  -17.3864   6.7738
 Z69  H93   H  HCH1   0   0.216  35.1827  -18.5295   6.5863
 Z69  HO94  H  HOH1   0   0.463  35.0305  -18.4966   4.3122
 Z69  H95   H  HCH1   0   0.149  35.7163  -20.8755   4.8640
 Z69  HO96  H  HOH1   0   0.459  33.8944  -21.5788   6.0938
 Z69  H20   H  HCH1   0   0.206  36.2080  -22.4608   6.5575
 Z69  H19   H  HCH2   0   0.222  37.2807  -21.4061   8.7317
 Z69  H19A  H  HCH2   0   0.226  35.9838  -20.2235   8.5571
 Z69  H16   H  HCH1   0   0.229  34.7671  -23.1095  10.4402
 Z69  HO17  H  HOH1   0   0.452  36.0693  -20.6669  10.9411
 Z69  H15   H  HCH2   0   0.258  32.8605  -21.9157   9.8096
 Z69  H15A  H  HCH2   0   0.181  33.4035  -21.2637  11.3354
 Z69  H14   H  HCH2   0   0.247  34.3735  -19.2681  10.0502
 Z69  H14A  H  HCH2   0   0.225  33.7476  -19.9896   8.5819
 Z69  H13   H  HCH2   0   0.209  31.4234  -19.9522   9.7270
 Z69  H13A  H  HCH2   0   0.242  32.1587  -18.9279  10.9399
 Z69  H12   H  HCH2   0   0.182  32.9049  -17.3857   9.0245
 Z69  H12A  H  HCH2   0   0.280  32.0102  -18.4107   7.9324
 Z69  H11   H  HCH2   0   0.211  30.5981  -16.5566   8.3823
 Z69  H11A  H  HCH2   0   0.233  29.9012  -17.8750   9.2981
 Z69  H10   H  HCH2   0   0.241  31.0743  -17.0314  11.3613
 Z69  H10A  H  HCH2   0   0.235  31.7671  -15.7391  10.4220
 Z69  H09   H  HCH2   0   0.245  28.8026  -16.1737  11.0100
 Z69  H09A  H  HCH2   0   0.205  29.8450  -14.9982  11.7651
 Z69  H08   H  HCH2   0   0.207  28.8549  -15.0252   8.8843
 Z69  H08A  H  HCH2   0   0.242  28.4599  -13.8847  10.1437
 Z69  H07   H  HCH2   0   0.205  31.1312  -14.1793   8.6971
 Z69  H07A  H  HCH2   0   0.227  29.9832  -12.8735   8.5549
 Z69  H06   H  HCH2   0   0.182  30.4286  -12.3302  11.0218
 Z69  H06A  H  HCH2   0   0.240  31.6746  -13.5550  11.0013
 Z69  H05   H  HCH2   0   0.168  32.6655  -12.2700   8.9561
 Z69  H05A  H  HCH2   0   0.193  31.6059  -10.9609   9.4155
 Z69  H04   H  HCH2   0   0.208  32.6602  -10.9285  11.6923
 Z69  H04A  H  HCH2   0   0.230  33.6960  -12.2605  11.2288
 Z69  H03   H  HCH2   0   0.201  34.6176  -10.8423   9.3461
 Z69  H03A  H  HCH2   0   0.198  33.7038   -9.4829   9.9627
 Z69  H02   H  HCH2   0   0.210  35.8887  -11.0075  11.4584
 Z69  H02A  H  HCH2   0   0.199  36.0769   -9.4540  10.6831
 Z69  H01   H  HCH3   0   0.190  35.7894   -9.1072  13.0993
 Z69  H01A  H  HCH3   0   0.235  34.3709   -8.4696  12.2732
 Z69  H01B  H  HCH3   0   0.216  34.2861  -10.0165  13.1091

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
 Z69  P46  O47   deloc   1.496  0.020  1.496
 Z69  O45  P46   single  1.659  0.020  1.659
 Z69  P46  O48   deloc   1.494  0.020  1.494
 Z69  P46  O49   single  1.638  0.020  1.638
 Z69  C50  O49   single  1.409  0.020  1.409
 Z69  C50  C51   single  1.529  0.020  1.529
 Z69  C50  H50   single  0.970  0.020  1.090
 Z69  C50  H50A  single  0.970  0.020  1.090
 Z69  C51  O52   single  1.418  0.020  1.418
 Z69  C51  C97   single  1.523  0.020  1.523
 Z69  C51  H51   single  0.970  0.020  1.090
 Z69  O52  C53   single  1.420  0.020  1.420
 Z69  C53  C55   single  1.515  0.020  1.515
 Z69  C53  O54   single  1.388  0.020  1.388
 Z69  C53  H53   single  0.970  0.020  1.090
 Z69  O54  HO54  single  0.850  0.020  0.980
 Z69  C56  C55   single  1.521  0.020  1.521
 Z69  C55  H55   single  0.970  0.020  1.090
 Z69  C55  H55A  single  0.970  0.020  1.090
 Z69  C57  C56   single  1.522  0.020  1.522
 Z69  C56  H56   single  0.970  0.020  1.090
 Z69  C56  H56A  single  0.970  0.020  1.090
 Z69  C58  C57   single  1.524  0.020  1.524
 Z69  C57  H57   single  0.970  0.020  1.090
 Z69  C57  H57A  single  0.970  0.020  1.090
 Z69  C59  C58   single  1.521  0.020  1.521
 Z69  C58  H58   single  0.970  0.020  1.090
 Z69  C58  H58A  single  0.970  0.020  1.090
 Z69  C60  C59   single  1.524  0.020  1.524
 Z69  C59  H59   single  0.970  0.020  1.090
 Z69  C59  H59A  single  0.970  0.020  1.090
 Z69  C61  C60   single  1.522  0.020  1.522
 Z69  C60  H60   single  0.970  0.020  1.090
 Z69  C60  H60A  single  0.970  0.020  1.090
 Z69  C62  C61   single  1.522  0.020  1.522
 Z69  C61  H61   single  0.970  0.020  1.090
 Z69  C61  H61A  single  0.970  0.020  1.090
 Z69  C63  C62   single  1.525  0.020  1.525
 Z69  C62  H62   single  0.970  0.020  1.090
 Z69  C62  H62A  single  0.970  0.020  1.090
 Z69  C64  C63   single  1.523  0.020  1.523
 Z69  C63  H63   single  0.970  0.020  1.090
 Z69  C63  H63A  single  0.970  0.020  1.090
 Z69  C65  C64   single  1.527  0.020  1.527
 Z69  C64  H64   single  0.970  0.020  1.090
 Z69  C64  H64A  single  0.970  0.020  1.090
 Z69  C65  C66   single  1.528  0.020  1.528
 Z69  C65  H65   single  0.970  0.020  1.090
 Z69  C65  H65A  single  0.970  0.020  1.090
 Z69  C67  C66   single  1.534  0.020  1.534
 Z69  C66  H66   single  0.970  0.020  1.090
 Z69  C66  H66A  single  0.970  0.020  1.090
 Z69  C67  C68   single  1.527  0.020  1.527
 Z69  C67  H67   single  0.970  0.020  1.090
 Z69  C67  H67A  single  0.970  0.020  1.090
 Z69  C69  C68   single  1.523  0.020  1.523
 Z69  C68  H68   single  0.970  0.020  1.090
 Z69  C68  H68A  single  0.970  0.020  1.090
 Z69  C69  H69   single  0.970  0.020  1.090
 Z69  C69  H69A  single  0.970  0.020  1.090
 Z69  C69  H69B  single  0.970  0.020  1.090
 Z69  C97  O70   single  1.410  0.020  1.410
 Z69  C97  H97   single  0.970  0.020  1.090
 Z69  C97  H97A  single  0.970  0.020  1.090
 Z69  O70  C71   single  1.398  0.020  1.398
 Z69  C71  C73   single  1.517  0.020  1.517
 Z69  C71  O72   single  1.408  0.020  1.408
 Z69  C71  H71   single  0.970  0.020  1.090
 Z69  O72  HO72  single  0.850  0.020  0.980
 Z69  C73  C74   single  1.530  0.020  1.530
 Z69  C73  H73   single  0.970  0.020  1.090
 Z69  C73  H73A  single  0.970  0.020  1.090
 Z69  C74  C75   single  1.532  0.020  1.532
 Z69  C74  H74   single  0.970  0.020  1.090
 Z69  C74  H74A  single  0.970  0.020  1.090
 Z69  C75  C76   single  1.531  0.020  1.531
 Z69  C75  H75   single  0.970  0.020  1.090
 Z69  C75  H75A  single  0.970  0.020  1.090
 Z69  C77  C76   single  1.536  0.020  1.536
 Z69  C76  H76   single  0.970  0.020  1.090
 Z69  C76  H76A  single  0.970  0.020  1.090
 Z69  C77  C78   single  1.529  0.020  1.529
 Z69  C77  H77   single  0.970  0.020  1.090
 Z69  C77  H77A  single  0.970  0.020  1.090
 Z69  C78  C79   single  1.530  0.020  1.530
 Z69  C78  H78   single  0.970  0.020  1.090
 Z69  C78  H78A  single  0.970  0.020  1.090
 Z69  C80  C79   single  1.527  0.020  1.527
 Z69  C79  H79   single  0.970  0.020  1.090
 Z69  C79  H79A  single  0.970  0.020  1.090
 Z69  C81  C80   single  1.533  0.020  1.533
 Z69  C80  H80   single  0.970  0.020  1.090
 Z69  C80  H80A  single  0.970  0.020  1.090
 Z69  C81  C82   single  1.527  0.020  1.527
 Z69  C81  C83   single  1.539  0.020  1.539
 Z69  C81  H81   single  0.970  0.020  1.090
 Z69  C82  H82   single  0.970  0.020  1.090
 Z69  C82  H82A  single  0.970  0.020  1.090
 Z69  C82  H82B  single  0.970  0.020  1.090
 Z69  C84  C83   single  1.527  0.020  1.527
 Z69  C83  H83   single  0.970  0.020  1.090
 Z69  C83  H83A  single  0.970  0.020  1.090
 Z69  C85  C84   single  1.523  0.020  1.523
 Z69  C84  H84   single  0.970  0.020  1.090
 Z69  C84  H84A  single  0.970  0.020  1.090
 Z69  C86  C85   single  1.527  0.020  1.527
 Z69  C85  H85   single  0.970  0.020  1.090
 Z69  C85  H85A  single  0.970  0.020  1.090
 Z69  C87  C86   single  1.525  0.020  1.525
 Z69  C86  H86   single  0.970  0.020  1.090
 Z69  C86  H86A  single  0.970  0.020  1.090
 Z69  C88  C87   single  1.523  0.020  1.523
 Z69  C87  H87   single  0.970  0.020  1.090
 Z69  C87  H87A  single  0.970  0.020  1.090
 Z69  C89  C88   single  1.523  0.020  1.523
 Z69  C88  H88   single  0.970  0.020  1.090
 Z69  C88  H88A  single  0.970  0.020  1.090
 Z69  C90  C89   single  1.521  0.020  1.521
 Z69  C89  H89   single  0.970  0.020  1.090
 Z69  C89  H89A  single  0.970  0.020  1.090
 Z69  C90  H90   single  0.970  0.020  1.090
 Z69  C90  H90A  single  0.970  0.020  1.090
 Z69  C90  H90B  single  0.970  0.020  1.090
 Z69  C44  O45   single  1.416  0.020  1.416
 Z69  C31  C44   single  1.527  0.020  1.527
 Z69  C44  C24   single  1.531  0.020  1.531
 Z69  C44  H44   single  0.970  0.020  1.090
 Z69  C25  C24   single  1.528  0.020  1.528
 Z69  C24  O23   single  1.414  0.020  1.414
 Z69  C24  H24   single  0.970  0.020  1.090
 Z69  C27  C25   single  1.528  0.020  1.528
 Z69  C25  O26   single  1.404  0.020  1.404
 Z69  C25  H25   single  0.970  0.020  1.090
 Z69  O26  HO26  single  0.850  0.020  0.980
 Z69  C29  C27   single  1.522  0.020  1.522
 Z69  O28  C27   single  1.408  0.020  1.408
 Z69  C27  H27   single  0.970  0.020  1.090
 Z69  O28  HO28  single  0.850  0.020  0.980
 Z69  O30  C29   single  1.406  0.020  1.406
 Z69  C29  C31   single  1.527  0.020  1.527
 Z69  C29  H29   single  0.970  0.020  1.090
 Z69  O30  HO30  single  0.850  0.020  0.980
 Z69  O32  C31   single  1.411  0.020  1.411
 Z69  C31  H31   single  0.970  0.020  1.090
 Z69  C33  O32   single  1.390  0.020  1.390
 Z69  O34  C33   single  1.397  0.020  1.397
 Z69  C33  C42   single  1.545  0.020  1.545
 Z69  C33  H33   single  0.970  0.020  1.090
 Z69  C35  O34   single  1.416  0.020  1.416
 Z69  C36  C35   single  1.519  0.020  1.519
 Z69  C35  C38   single  1.538  0.020  1.538
 Z69  C35  H35   single  0.970  0.020  1.090
 Z69  O37  C36   single  1.408  0.020  1.408
 Z69  C36  H36   single  0.970  0.020  1.090
 Z69  C36  H36A  single  0.970  0.020  1.090
 Z69  O37  HO37  single  0.850  0.020  0.980
 Z69  O39  C38   single  1.406  0.020  1.406
 Z69  C38  C40   single  1.538  0.020  1.538
 Z69  C38  H38   single  0.970  0.020  1.090
 Z69  O39  HO39  single  0.850  0.020  0.980
 Z69  C40  O41   single  1.410  0.020  1.410
 Z69  C40  C42   single  1.527  0.020  1.527
 Z69  C40  H40   single  0.970  0.020  1.090
 Z69  O41  HO41  single  0.850  0.020  0.980
 Z69  O43  C42   single  1.405  0.020  1.405
 Z69  C42  H42   single  0.970  0.020  1.090
 Z69  O43  HO43  single  0.850  0.020  0.980
 Z69  C22  O23   single  1.397  0.020  1.397
 Z69  C91  C22   single  1.532  0.020  1.532
 Z69  C22  O21   single  1.405  0.020  1.405
 Z69  C22  H22   single  0.970  0.020  1.090
 Z69  O92  C91   single  1.399  0.020  1.399
 Z69  C93  C91   single  1.532  0.020  1.532
 Z69  C91  H91   single  0.970  0.020  1.090
 Z69  O92  HO92  single  0.850  0.020  0.980
 Z69  O94  C93   single  1.409  0.020  1.409
 Z69  C93  C95   single  1.541  0.020  1.541
 Z69  C93  H93   single  0.970  0.020  1.090
 Z69  O94  HO94  single  0.850  0.020  0.980
 Z69  C95  O96   single  1.405  0.020  1.405
 Z69  C95  C20   single  1.531  0.020  1.531
 Z69  C95  H95   single  0.970  0.020  1.090
 Z69  O96  HO96  single  0.850  0.020  0.980
 Z69  O21  C20   single  1.419  0.020  1.419
 Z69  C20  C19   single  1.538  0.020  1.538
 Z69  C20  H20   single  0.970  0.020  1.090
 Z69  C19  O18   single  1.410  0.020  1.410
 Z69  C19  H19   single  0.970  0.020  1.090
 Z69  C19  H19A  single  0.970  0.020  1.090
 Z69  O18  C16   single  1.422  0.020  1.422
 Z69  C15  C16   single  1.529  0.020  1.529
 Z69  C16  O17   single  1.390  0.020  1.390
 Z69  C16  H16   single  0.970  0.020  1.090
 Z69  O17  HO17  single  0.850  0.020  0.980
 Z69  C14  C15   single  1.524  0.020  1.524
 Z69  C15  H15   single  0.970  0.020  1.090
 Z69  C15  H15A  single  0.970  0.020  1.090
 Z69  C13  C14   single  1.526  0.020  1.526
 Z69  C14  H14   single  0.970  0.020  1.090
 Z69  C14  H14A  single  0.970  0.020  1.090
 Z69  C12  C13   single  1.525  0.020  1.525
 Z69  C13  H13   single  0.970  0.020  1.090
 Z69  C13  H13A  single  0.970  0.020  1.090
 Z69  C11  C12   single  1.527  0.020  1.527
 Z69  C12  H12   single  0.970  0.020  1.090
 Z69  C12  H12A  single  0.970  0.020  1.090
 Z69  C10  C11   single  1.524  0.020  1.524
 Z69  C11  H11   single  0.970  0.020  1.090
 Z69  C11  H11A  single  0.970  0.020  1.090
 Z69  C10  C09   single  1.526  0.020  1.526
 Z69  C10  H10   single  0.970  0.020  1.090
 Z69  C10  H10A  single  0.970  0.020  1.090
 Z69  C08  C09   single  1.530  0.020  1.530
 Z69  C09  H09   single  0.970  0.020  1.090
 Z69  C09  H09A  single  0.970  0.020  1.090
 Z69  C07  C08   single  1.528  0.020  1.528
 Z69  C08  H08   single  0.970  0.020  1.090
 Z69  C08  H08A  single  0.970  0.020  1.090
 Z69  C06  C07   single  1.524  0.020  1.524
 Z69  C07  H07   single  0.970  0.020  1.090
 Z69  C07  H07A  single  0.970  0.020  1.090
 Z69  C05  C06   single  1.526  0.020  1.526
 Z69  C06  H06   single  0.970  0.020  1.090
 Z69  C06  H06A  single  0.970  0.020  1.090
 Z69  C04  C05   single  1.524  0.020  1.524
 Z69  C05  H05   single  0.970  0.020  1.090
 Z69  C05  H05A  single  0.970  0.020  1.090
 Z69  C03  C04   single  1.524  0.020  1.524
 Z69  C04  H04   single  0.970  0.020  1.090
 Z69  C04  H04A  single  0.970  0.020  1.090
 Z69  C02  C03   single  1.526  0.020  1.526
 Z69  C03  H03   single  0.970  0.020  1.090
 Z69  C03  H03A  single  0.970  0.020  1.090
 Z69  C01  C02   single  1.523  0.020  1.523
 Z69  C02  H02   single  0.970  0.020  1.090
 Z69  C02  H02A  single  0.970  0.020  1.090
 Z69  C01  H01   single  0.970  0.020  1.090
 Z69  C01  H01A  single  0.970  0.020  1.090
 Z69  C01  H01B  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
 Z69  O45   P46  O49   102.08  3.000
 Z69  O49   P46  O48   105.07  3.000
 Z69  O45   P46  O48   110.99  3.000
 Z69  O49   P46  O47   109.48  3.000
 Z69  O48   P46  O47   122.79  3.000
 Z69  O45   P46  O47   104.61  3.000
 Z69  C50   O49  P46   121.18  3.000
 Z69  H50A  C50  H50   106.77  3.000
 Z69  H50A  C50  C51   107.91  3.000
 Z69  H50   C50  C51   111.61  3.000
 Z69  H50A  C50  O49   111.76  3.000
 Z69  H50   C50  O49   110.78  3.000
 Z69  C51   C50  O49   108.00  3.000
 Z69  H51   C51  C97   105.49  3.000
 Z69  H51   C51  O52   104.26  3.000
 Z69  C97   C51  O52   114.75  3.000
 Z69  H51   C51  C50   107.40  3.000
 Z69  C97   C51  C50   113.89  3.000
 Z69  O52   C51  C50   110.20  3.000
 Z69  C53   O52  C51   120.30  3.000
 Z69  H53   C53  C55   108.55  3.000
 Z69  H53   C53  O54   111.07  3.000
 Z69  C55   C53  O54   108.15  3.000
 Z69  H53   C53  O52   109.60  3.000
 Z69  O54   C53  O52   111.28  3.000
 Z69  C55   C53  O52   108.08  3.000
 Z69  HO54  O54  C53   110.62  3.000
 Z69  H55A  C55  H55   106.53  3.000
 Z69  H55A  C55  C56   109.15  3.000
 Z69  H55   C55  C56   109.92  3.000
 Z69  H55A  C55  C53   107.31  3.000
 Z69  H55   C55  C53   109.86  3.000
 Z69  C56   C55  C53   113.78  3.000
 Z69  H56A  C56  H56   106.36  3.000
 Z69  H56A  C56  C57   110.17  3.000
 Z69  H56   C56  C57   108.91  3.000
 Z69  H56A  C56  C55   109.73  3.000
 Z69  H56   C56  C55   109.96  3.000
 Z69  C57   C56  C55   111.56  3.000
 Z69  H57A  C57  H57   105.81  3.000
 Z69  H57A  C57  C58   108.86  3.000
 Z69  H57   C57  C58   109.22  3.000
 Z69  H57A  C57  C56   108.87  3.000
 Z69  H57   C57  C56   109.04  3.000
 Z69  C58   C57  C56   114.67  3.000
 Z69  H58A  C58  H58   105.93  3.000
 Z69  H58A  C58  C59   109.61  3.000
 Z69  H58   C58  C59   108.92  3.000
 Z69  H58A  C58  C57   109.42  3.000
 Z69  H58   C58  C57   108.39  3.000
 Z69  C59   C58  C57   114.23  3.000
 Z69  H59A  C59  H59   105.79  3.000
 Z69  H59A  C59  C60   108.64  3.000
 Z69  H59   C59  C60   108.51  3.000
 Z69  H59A  C59  C58   109.00  3.000
 Z69  H59   C59  C58   110.27  3.000
 Z69  C60   C59  C58   114.28  3.000
 Z69  H60A  C60  H60   106.23  3.000
 Z69  H60A  C60  C61   109.79  3.000
 Z69  H60   C60  C61   110.36  3.000
 Z69  H60A  C60  C59   109.66  3.000
 Z69  H60   C60  C59   109.86  3.000
 Z69  C61   C60  C59   110.82  3.000
 Z69  H61A  C61  H61   105.82  3.000
 Z69  H61A  C61  C62   109.16  3.000
 Z69  H61   C61  C62   108.36  3.000
 Z69  H61A  C61  C60   108.83  3.000
 Z69  H61   C61  C60   108.41  3.000
 Z69  C62   C61  C60   115.80  3.000
 Z69  H62A  C62  H62   106.31  3.000
 Z69  H62A  C62  C63   109.53  3.000
 Z69  H62   C62  C63   109.95  3.000
 Z69  H62A  C62  C61   109.49  3.000
 Z69  H62   C62  C61   110.30  3.000
 Z69  C63   C62  C61   111.14  3.000
 Z69  H63A  C63  H63   105.90  3.000
 Z69  H63A  C63  C64   109.13  3.000
 Z69  H63   C63  C64   109.91  3.000
 Z69  H63A  C63  C62   109.03  3.000
 Z69  H63   C63  C62   108.11  3.000
 Z69  C64   C63  C62   114.41  3.000
 Z69  H64A  C64  H64   105.96  3.000
 Z69  H64A  C64  C65   109.35  3.000
 Z69  H64   C64  C65   108.80  3.000
 Z69  H64A  C64  C63   109.41  3.000
 Z69  H64   C64  C63   109.19  3.000
 Z69  C65   C64  C63   113.83  3.000
 Z69  H65A  C65  H65   105.81  3.000
 Z69  H65A  C65  C66   109.82  3.000
 Z69  H65   C65  C66   108.67  3.000
 Z69  H65A  C65  C64   108.87  3.000
 Z69  H65   C65  C64   109.13  3.000
 Z69  C66   C65  C64   114.20  3.000
 Z69  H66A  C66  H66   105.48  3.000
 Z69  H66A  C66  C67   108.85  3.000
 Z69  H66   C66  C67   109.67  3.000
 Z69  H66A  C66  C65   108.68  3.000
 Z69  H66   C66  C65   109.58  3.000
 Z69  C67   C66  C65   114.20  3.000
 Z69  H67A  C67  H67   105.62  3.000
 Z69  H67A  C67  C68   109.39  3.000
 Z69  H67   C67  C68   107.63  3.000
 Z69  H67A  C67  C66   109.47  3.000
 Z69  H67   C67  C66   109.19  3.000
 Z69  C68   C67  C66   115.11  3.000
 Z69  H68A  C68  H68   105.89  3.000
 Z69  H68A  C68  C69   108.90  3.000
 Z69  H68   C68  C69   109.15  3.000
 Z69  H68A  C68  C67   108.50  3.000
 Z69  H68   C68  C67   108.80  3.000
 Z69  C69   C68  C67   115.20  3.000
 Z69  H69B  C69  H69A  107.62  3.000
 Z69  H69B  C69  H69   107.18  3.000
 Z69  H69A  C69  H69   107.62  3.000
 Z69  H69B  C69  C68   111.97  3.000
 Z69  H69A  C69  C68   111.34  3.000
 Z69  H69   C69  C68   110.90  3.000
 Z69  H97A  C97  H97   106.83  3.000
 Z69  H97A  C97  O70   110.49  3.000
 Z69  H97   C97  O70   112.35  3.000
 Z69  H97A  C97  C51   109.08  3.000
 Z69  H97   C97  C51   108.21  3.000
 Z69  O70   C97  C51   109.77  3.000
 Z69  C71   O70  C97   117.75  3.000
 Z69  H71   C71  C73   110.61  3.000
 Z69  H71   C71  O72   108.88  3.000
 Z69  C73   C71  O72   110.54  3.000
 Z69  H71   C71  O70   110.55  3.000
 Z69  O72   C71  O70   110.62  3.000
 Z69  C73   C71  O70   105.62  3.000
 Z69  HO72  O72  C71   110.19  3.000
 Z69  H73A  C73  H73   105.95  3.000
 Z69  H73A  C73  C74   110.73  3.000
 Z69  H73   C73  C74   109.52  3.000
 Z69  H73A  C73  C71   108.01  3.000
 Z69  H73   C73  C71   106.67  3.000
 Z69  C74   C73  C71   115.47  3.000
 Z69  H74A  C74  H74   105.14  3.000
 Z69  H74A  C74  C75   108.35  3.000
 Z69  H74   C74  C75   109.05  3.000
 Z69  H74A  C74  C73   108.61  3.000
 Z69  H74   C74  C73   108.85  3.000
 Z69  C75   C74  C73   116.27  3.000
 Z69  H75A  C75  H75   105.66  3.000
 Z69  H75A  C75  C76   106.83  3.000
 Z69  H75   C75  C76   109.20  3.000
 Z69  H75A  C75  C74   107.78  3.000
 Z69  H75   C75  C74   109.89  3.000
 Z69  C76   C75  C74   116.85  3.000
 Z69  H76A  C76  H76   105.32  3.000
 Z69  H76A  C76  C77   109.26  3.000
 Z69  H76   C76  C77   108.48  3.000
 Z69  H76A  C76  C75   109.20  3.000
 Z69  H76   C76  C75   106.66  3.000
 Z69  C77   C76  C75   117.25  3.000
 Z69  H77A  C77  H77   105.24  3.000
 Z69  H77A  C77  C78   107.28  3.000
 Z69  H77   C77  C78   110.68  3.000
 Z69  H77A  C77  C76   109.07  3.000
 Z69  H77   C77  C76   109.60  3.000
 Z69  C78   C77  C76   114.52  3.000
 Z69  H78A  C78  H78   105.61  3.000
 Z69  H78A  C78  C79   109.28  3.000
 Z69  H78   C78  C79   109.25  3.000
 Z69  H78A  C78  C77   110.69  3.000
 Z69  H78   C78  C77   107.91  3.000
 Z69  C79   C78  C77   113.76  3.000
 Z69  H79A  C79  H79   105.91  3.000
 Z69  H79A  C79  C80   109.15  3.000
 Z69  H79   C79  C80   110.45  3.000
 Z69  H79A  C79  C78   108.89  3.000
 Z69  H79   C79  C78   108.86  3.000
 Z69  C80   C79  C78   113.31  3.000
 Z69  H80A  C80  H80   105.64  3.000
 Z69  H80A  C80  C81   108.15  3.000
 Z69  H80   C80  C81   108.61  3.000
 Z69  H80A  C80  C79   109.57  3.000
 Z69  H80   C80  C79   108.44  3.000
 Z69  C81   C80  C79   115.94  3.000
 Z69  H81   C81  C83   107.58  3.000
 Z69  H81   C81  C82   107.33  3.000
 Z69  C83   C81  C82   112.42  3.000
 Z69  H81   C81  C80   105.67  3.000
 Z69  C83   C81  C80   112.37  3.000
 Z69  C82   C81  C80   111.04  3.000
 Z69  H82B  C82  H82A  107.66  3.000
 Z69  H82B  C82  H82   107.10  3.000
 Z69  H82A  C82  H82   107.24  3.000
 Z69  H82B  C82  C81   111.49  3.000
 Z69  H82A  C82  C81   111.10  3.000
 Z69  H82   C82  C81   112.00  3.000
 Z69  H83A  C83  H83   105.55  3.000
 Z69  H83A  C83  C84   107.13  3.000
 Z69  H83   C83  C84   109.86  3.000
 Z69  H83A  C83  C81   109.25  3.000
 Z69  H83   C83  C81   109.81  3.000
 Z69  C84   C83  C81   114.81  3.000
 Z69  H84A  C84  H84   106.11  3.000
 Z69  H84A  C84  C85   109.85  3.000
 Z69  H84   C84  C85   108.56  3.000
 Z69  H84A  C84  C83   108.10  3.000
 Z69  H84   C84  C83   108.35  3.000
 Z69  C85   C84  C83   115.45  3.000
 Z69  H85A  C85  H85   105.90  3.000
 Z69  H85A  C85  C86   109.30  3.000
 Z69  H85   C85  C86   108.24  3.000
 Z69  H85A  C85  C84   109.25  3.000
 Z69  H85   C85  C84   109.85  3.000
 Z69  C86   C85  C84   113.98  3.000
 Z69  H86A  C86  H86   106.08  3.000
 Z69  H86A  C86  C87   109.31  3.000
 Z69  H86   C86  C87   108.46  3.000
 Z69  H86A  C86  C85   109.47  3.000
 Z69  H86   C86  C85   108.85  3.000
 Z69  C87   C86  C85   114.34  3.000
 Z69  H87A  C87  H87   105.77  3.000
 Z69  H87A  C87  C88   109.36  3.000
 Z69  H87   C87  C88   108.98  3.000
 Z69  H87A  C87  C86   109.08  3.000
 Z69  H87   C87  C86   110.66  3.000
 Z69  C88   C87  C86   112.74  3.000
 Z69  H88A  C88  H88   106.05  3.000
 Z69  H88A  C88  C89   109.33  3.000
 Z69  H88   C88  C89   108.93  3.000
 Z69  H88A  C88  C87   109.16  3.000
 Z69  H88   C88  C87   109.48  3.000
 Z69  C89   C88  C87   113.62  3.000
 Z69  H89A  C89  H89   106.05  3.000
 Z69  H89A  C89  C90   109.58  3.000
 Z69  H89   C89  C90   109.45  3.000
 Z69  H89A  C89  C88   109.34  3.000
 Z69  H89   C89  C88   109.52  3.000
 Z69  C90   C89  C88   112.70  3.000
 Z69  H90B  C90  H90A  107.57  3.000
 Z69  H90B  C90  H90   107.66  3.000
 Z69  H90A  C90  H90   107.58  3.000
 Z69  H90B  C90  C89   111.11  3.000
 Z69  H90A  C90  C89   111.03  3.000
 Z69  H90   C90  C89   111.71  3.000
 Z69  C44   O45  P46   126.31  3.000
 Z69  H44   C44  C31   107.10  3.000
 Z69  H44   C44  C24   107.75  3.000
 Z69  C31   C44  C24   111.63  3.000
 Z69  H44   C44  O45   104.77  3.000
 Z69  C24   C44  O45   112.48  3.000
 Z69  C31   C44  O45   112.61  3.000
 Z69  H24   C24  O23   104.25  3.000
 Z69  H24   C24  C25   107.44  3.000
 Z69  O23   C24  C25   113.90  3.000
 Z69  H24   C24  C44   108.54  3.000
 Z69  O23   C24  C44   111.09  3.000
 Z69  C25   C24  C44   111.20  3.000
 Z69  H25   C25  C27   107.51  3.000
 Z69  H25   C25  O26   110.76  3.000
 Z69  C27   C25  O26   111.11  3.000
 Z69  H25   C25  C24   109.89  3.000
 Z69  O26   C25  C24   107.52  3.000
 Z69  C27   C25  C24   110.05  3.000
 Z69  HO26  O26  C25   107.59  3.000
 Z69  H27   C27  C29   107.05  3.000
 Z69  H27   C27  O28   110.80  3.000
 Z69  C29   C27  O28   112.54  3.000
 Z69  H27   C27  C25   107.91  3.000
 Z69  O28   C27  C25   106.79  3.000
 Z69  C29   C27  C25   111.70  3.000
 Z69  HO28  O28  C27   108.84  3.000
 Z69  H29   C29  C31   107.63  3.000
 Z69  H29   C29  O30   110.61  3.000
 Z69  C31   C29  O30   111.84  3.000
 Z69  H29   C29  C27   107.89  3.000
 Z69  C31   C29  C27   109.01  3.000
 Z69  O30   C29  C27   109.75  3.000
 Z69  HO30  O30  C29   107.52  3.000
 Z69  H31   C31  O32   111.03  3.000
 Z69  H31   C31  C29   108.89  3.000
 Z69  O32   C31  C29   109.47  3.000
 Z69  H31   C31  C44   109.64  3.000
 Z69  O32   C31  C44   106.81  3.000
 Z69  C29   C31  C44   111.01  3.000
 Z69  C33   O32  C31   118.05  3.000
 Z69  H33   C33  C42   108.72  3.000
 Z69  H33   C33  O34   104.72  3.000
 Z69  C42   C33  O34   112.01  3.000
 Z69  H33   C33  O32   110.90  3.000
 Z69  C42   C33  O32   109.75  3.000
 Z69  O34   C33  O32   110.64  3.000
 Z69  C35   O34  C33   115.38  3.000
 Z69  H35   C35  C38   107.93  3.000
 Z69  H35   C35  C36   108.88  3.000
 Z69  C38   C35  C36   113.58  3.000
 Z69  H35   C35  O34   110.59  3.000
 Z69  C38   C35  O34   110.40  3.000
 Z69  C36   C35  O34   105.46  3.000
 Z69  H36A  C36  H36   107.44  3.000
 Z69  H36A  C36  O37   111.58  3.000
 Z69  H36   C36  O37   111.90  3.000
 Z69  H36A  C36  C35   108.72  3.000
 Z69  H36   C36  C35   108.68  3.000
 Z69  O37   C36  C35   108.43  3.000
 Z69  HO37  O37  C36   108.17  3.000
 Z69  H38   C38  C40   107.05  3.000
 Z69  H38   C38  O39   110.19  3.000
 Z69  C40   C38  O39   113.05  3.000
 Z69  H38   C38  C35   109.47  3.000
 Z69  C40   C38  C35   109.35  3.000
 Z69  O39   C38  C35   107.70  3.000
 Z69  HO39  O39  C38   108.29  3.000
 Z69  H40   C40  C42   107.62  3.000
 Z69  H40   C40  O41   110.59  3.000
 Z69  C42   C40  O41   111.65  3.000
 Z69  H40   C40  C38   107.66  3.000
 Z69  C42   C40  C38   111.97  3.000
 Z69  O41   C40  C38   107.30  3.000
 Z69  HO41  O41  C40   108.85  3.000
 Z69  H42   C42  O43   110.02  3.000
 Z69  H42   C42  C40   108.59  3.000
 Z69  O43   C42  C40   112.18  3.000
 Z69  H42   C42  C33   107.25  3.000
 Z69  O43   C42  C33   110.20  3.000
 Z69  C40   C42  C33   108.47  3.000
 Z69  HO43  O43  C42   107.30  3.000
 Z69  C22   O23  C24   121.20  3.000
 Z69  H22   C22  O21   108.64  3.000
 Z69  H22   C22  C91   108.32  3.000
 Z69  O21   C22  C91   112.46  3.000
 Z69  H22   C22  O23   111.24  3.000
 Z69  O21   C22  O23   106.92  3.000
 Z69  C91   C22  O23   109.28  3.000
 Z69  H91   C91  C93   107.46  3.000
 Z69  H91   C91  O92   109.73  3.000
 Z69  C93   C91  O92   108.57  3.000
 Z69  H91   C91  C22   107.61  3.000
 Z69  C93   C91  C22   111.61  3.000
 Z69  O92   C91  C22   111.76  3.000
 Z69  HO92  O92  C91   109.28  3.000
 Z69  H93   C93  C95   108.30  3.000
 Z69  H93   C93  O94   110.58  3.000
 Z69  C95   C93  O94   111.11  3.000
 Z69  H93   C93  C91   107.37  3.000
 Z69  C95   C93  C91   111.04  3.000
 Z69  O94   C93  C91   108.38  3.000
 Z69  HO94  O94  C93   108.13  3.000
 Z69  H95   C95  C20   105.36  3.000
 Z69  H95   C95  O96   110.37  3.000
 Z69  C20   C95  O96   113.46  3.000
 Z69  H95   C95  C93   106.43  3.000
 Z69  C20   C95  C93   112.58  3.000
 Z69  O96   C95  C93   108.38  3.000
 Z69  HO96  O96  C95   109.02  3.000
 Z69  H20   C20  C19   106.39  3.000
 Z69  H20   C20  O21   104.20  3.000
 Z69  C19   C20  O21   112.82  3.000
 Z69  H20   C20  C95   108.08  3.000
 Z69  C19   C20  C95   116.73  3.000
 Z69  O21   C20  C95   107.79  3.000
 Z69  C20   O21  C22   119.62  3.000
 Z69  H19A  C19  H19   107.27  3.000
 Z69  H19A  C19  O18   111.43  3.000
 Z69  H19   C19  O18   110.76  3.000
 Z69  H19A  C19  C20   111.47  3.000
 Z69  H19   C19  C20   107.05  3.000
 Z69  O18   C19  C20   108.77  3.000
 Z69  C16   O18  C19   117.13  3.000
 Z69  H16   C16  C15   107.39  3.000
 Z69  H16   C16  O17   105.14  3.000
 Z69  C15   C16  O17   114.04  3.000
 Z69  H16   C16  O18   104.11  3.000
 Z69  O17   C16  O18   113.28  3.000
 Z69  C15   C16  O18   111.95  3.000
 Z69  HO17  O17  C16   112.12  3.000
 Z69  H15A  C15  H15   105.78  3.000
 Z69  H15A  C15  C14   110.21  3.000
 Z69  H15   C15  C14   108.03  3.000
 Z69  H15A  C15  C16   107.34  3.000
 Z69  H15   C15  C16   107.34  3.000
 Z69  C14   C15  C16   117.50  3.000
 Z69  H14A  C14  H14   106.52  3.000
 Z69  H14A  C14  C13   108.61  3.000
 Z69  H14   C14  C13   108.74  3.000
 Z69  H14A  C14  C15   108.95  3.000
 Z69  H14   C14  C15   111.28  3.000
 Z69  C13   C14  C15   112.52  3.000
 Z69  H13A  C13  H13   106.08  3.000
 Z69  H13A  C13  C12   110.86  3.000
 Z69  H13   C13  C12   108.77  3.000
 Z69  H13A  C13  C14   109.45  3.000
 Z69  H13   C13  C14   109.71  3.000
 Z69  C12   C13  C14   111.80  3.000
 Z69  H12A  C12  H12   105.65  3.000
 Z69  H12A  C12  C11   109.63  3.000
 Z69  H12   C12  C11   108.84  3.000
 Z69  H12A  C12  C13   108.21  3.000
 Z69  H12   C12  C13   109.09  3.000
 Z69  C11   C12  C13   115.01  3.000
 Z69  H11A  C11  H11   106.10  3.000
 Z69  H11A  C11  C10   109.89  3.000
 Z69  H11   C11  C10   109.24  3.000
 Z69  H11A  C11  C12   109.93  3.000
 Z69  H11   C11  C12   108.60  3.000
 Z69  C10   C11  C12   112.85  3.000
 Z69  H10A  C10  H10   105.46  3.000
 Z69  H10A  C10  C09   109.54  3.000
 Z69  H10   C10  C09   108.20  3.000
 Z69  H10A  C10  C11   108.39  3.000
 Z69  H10   C10  C11   109.61  3.000
 Z69  C09   C10  C11   115.20  3.000
 Z69  H09A  C09  H09   105.63  3.000
 Z69  H09A  C09  C08   109.19  3.000
 Z69  H09   C09  C08   108.50  3.000
 Z69  H09A  C09  C10   108.30  3.000
 Z69  H09   C09  C10   109.21  3.000
 Z69  C08   C09  C10   115.55  3.000
 Z69  H08A  C08  H08   105.73  3.000
 Z69  H08A  C08  C07   109.03  3.000
 Z69  H08   C08  C07   108.45  3.000
 Z69  H08A  C08  C09   108.18  3.000
 Z69  H08   C08  C09   109.52  3.000
 Z69  C07   C08  C09   115.49  3.000
 Z69  H07A  C07  H07   105.57  3.000
 Z69  H07A  C07  C06   109.27  3.000
 Z69  H07   C07  C06   108.39  3.000
 Z69  H07A  C07  C08   108.33  3.000
 Z69  H07   C07  C08   109.72  3.000
 Z69  C06   C07  C08   115.14  3.000
 Z69  H06A  C06  H06   105.83  3.000
 Z69  H06A  C06  C05   108.89  3.000
 Z69  H06   C06  C05   109.59  3.000
 Z69  H06A  C06  C07   109.47  3.000
 Z69  H06   C06  C07   110.24  3.000
 Z69  C05   C06  C07   112.58  3.000
 Z69  H05A  C05  H05   105.67  3.000
 Z69  H05A  C05  C04   109.91  3.000
 Z69  H05   C05  C04   108.73  3.000
 Z69  H05A  C05  C06   109.62  3.000
 Z69  H05   C05  C06   109.27  3.000
 Z69  C04   C05  C06   113.35  3.000
 Z69  H04A  C04  H04   105.99  3.000
 Z69  H04A  C04  C03   108.93  3.000
 Z69  H04   C04  C03   110.52  3.000
 Z69  H04A  C04  C05   108.89  3.000
 Z69  H04   C04  C05   109.19  3.000
 Z69  C03   C04  C05   113.06  3.000
 Z69  H03A  C03  H03   106.01  3.000
 Z69  H03A  C03  C02   109.44  3.000
 Z69  H03   C03  C02   108.54  3.000
 Z69  H03A  C03  C04   109.50  3.000
 Z69  H03   C03  C04   108.71  3.000
 Z69  C02   C03  C04   114.30  3.000
 Z69  H02A  C02  H02   105.87  3.000
 Z69  H02A  C02  C01   109.08  3.000
 Z69  H02   C02  C01   109.52  3.000
 Z69  H02A  C02  C03   108.82  3.000
 Z69  H02   C02  C03   109.14  3.000
 Z69  C01   C02  C03   114.08  3.000
 Z69  H01B  C01  H01A  107.53  3.000
 Z69  H01B  C01  H01   107.31  3.000
 Z69  H01A  C01  H01   107.58  3.000
 Z69  H01B  C01  C02   111.99  3.000
 Z69  H01A  C01  C02   111.02  3.000
 Z69  H01   C01  C02   111.21  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
 Z69  Var_01   C44   O45  P46  O47   153.85  30.0  2
 Z69  Var_02   C44   O45  P46  O48    19.46  30.0  2
 Z69  Var_03   C44   O45  P46  O49   -92.06  30.0  2
 Z69  Var_04   C16   O18  C19  C20  -171.55  30.0  3
 Z69  Var_05   C50   O49  P46  O47    36.85  30.0  3
 Z69  Var_06   C51   C50  O49  P46   172.40  30.0  2
 Z69  Var_07   C50   O49  P46  O48   170.49  30.0  3
 Z69  Var_08   O45   P46  O49  C50   -73.60  30.0  3
 Z69  Var_09   C71   O70  C97  C51   158.11  30.0  3
 Z69  Var_10   C57   C56  C55  C53  -170.11  30.0  1
 Z69  Var_11   C58   C57  C56  C55   179.13  30.0  2
 Z69  Var_12   C59   C58  C57  C56    62.40  30.0  2
 Z69  Var_13   C60   C59  C58  C57   175.88  30.0  2
 Z69  Var_14   C61   C60  C59  C58  -179.89  30.0  2
 Z69  Var_15   C62   C61  C60  C59  -174.10  30.0  1
 Z69  Var_16   C63   C62  C61  C60   175.76  30.0  2
 Z69  Var_17   C64   C63  C62  C61  -177.75  30.0  1
 Z69  Var_18   C65   C64  C63  C62  -175.61  30.0  1
 Z69  Var_19   C66   C65  C64  C63   -60.39  30.0  1
 Z69  Var_20   C67   C66  C65  C64  -174.70  30.0  3
 Z69  Var_21   C68   C67  C66  C65    94.46  30.0  2
 Z69  Var_22   C69   C68  C67  C66   -61.13  30.0  3
 Z69  Var_23   C75   C74  C73  C71   -88.42  30.0  3
 Z69  Var_24   C76   C75  C74  C73   -81.97  30.0  3
 Z69  Var_25   C77   C76  C75  C74    66.47  30.0  3
 Z69  Var_26   C78   C77  C76  C75   -95.86  30.0  2
 Z69  Var_27   C79   C78  C77  C76   175.62  30.0  3
 Z69  Var_28   C80   C79  C78  C77   -75.72  30.0  3
 Z69  Var_29   C81   C80  C79  C78   176.66  30.0  1
 Z69  Var_30   C85   C84  C83  C81    61.94  30.0  1
 Z69  Var_31   C86   C85  C84  C83   177.71  30.0  2
 Z69  Var_32   C87   C86  C85  C84    71.69  30.0  1
 Z69  Var_33   C88   C87  C86  C85   179.31  30.0  1
 Z69  Var_34   C89   C88  C87  C86  -176.89  30.0  1
 Z69  Var_35   C90   C89  C88  C87  -178.11  30.0  1
 Z69  Var_36   C13   C14  C15  C16  -178.47  30.0  3
 Z69  Var_37   C12   C13  C14  C15  -163.69  30.0  2
 Z69  Var_38   C11   C12  C13  C14  -173.70  30.0  2
 Z69  Var_39   C10   C11  C12  C13    72.51  30.0  1
 Z69  Var_40   C09   C10  C11  C12   179.44  30.0  2
 Z69  Var_41   C08   C09  C10  C11   -59.10  30.0  3
 Z69  Var_42   C07   C08  C09  C10   -51.37  30.0  2
 Z69  Var_43   C06   C07  C08  C09   -53.71  30.0  2
 Z69  Var_44   C05   C06  C07  C08  -173.26  30.0  1
 Z69  Var_45   C04   C05  C06  C07  -162.56  30.0  1
 Z69  Var_46   C03   C04  C05  C06   177.75  30.0  1
 Z69  Var_47   C02   C03  C04  C05  -172.32  30.0  1
 Z69  Var_48   C01   C02  C03  C04   -62.57  30.0  1
 Z69  Var_49   H50   C50  O49  P46   -65.09  30.0  2
 Z69  Var_50   H50A  C50  O49  P46    53.85  30.0  2
 Z69  Var_51   H56   C56  C55  C53   -49.17  30.0  1
 Z69  Var_52   H56A  C56  C55  C53    67.50  30.0  1
 Z69  Var_53   H57   C57  C56  C55   -58.07  30.0  2
 Z69  Var_54   H57A  C57  C56  C55    56.92  30.0  2
 Z69  Var_55   H58   C58  C57  C56  -175.98  30.0  2
 Z69  Var_56   H58A  C58  C57  C56   -60.89  30.0  2
 Z69  Var_57   H55   C55  C56  C57    66.20  30.0  3
 Z69  Var_58   H55A  C55  C56  C57   -50.30  30.0  3
 Z69  Var_59   H59   C59  C58  C57   -61.59  30.0  2
 Z69  Var_60   H59A  C59  C58  C57    54.13  30.0  2
 Z69  Var_61   H56   C56  C57  C58    57.56  30.0  3
 Z69  Var_62   H56A  C56  C57  C58   -58.73  30.0  3
 Z69  Var_63   H60   C60  C59  C58   -57.67  30.0  2
 Z69  Var_64   H60A  C60  C59  C58    58.73  30.0  2
 Z69  Var_65   H57   C57  C58  C59   -60.30  30.0  3
 Z69  Var_66   H57A  C57  C58  C59  -175.39  30.0  3
 Z69  Var_67   H61   C61  C60  C59   -52.12  30.0  1
 Z69  Var_68   H61A  C61  C60  C59    62.52  30.0  1
 Z69  Var_69   H58   C58  C59  C60    54.55  30.0  3
 Z69  Var_70   H58A  C58  C59  C60   -60.93  30.0  3
 Z69  Var_71   H62   C62  C61  C60   -62.02  30.0  2
 Z69  Var_72   H62A  C62  C61  C60    54.62  30.0  2
 Z69  Var_73   H59   C59  C60  C61    56.62  30.0  3
 Z69  Var_74   H59A  C59  C60  C61   -57.94  30.0  3
 Z69  Var_75   H63   C63  C62  C61   -54.93  30.0  1
 Z69  Var_76   H63A  C63  C62  C61    59.76  30.0  1
 Z69  Var_77   H60   C60  C61  C62    63.97  30.0  3
 Z69  Var_78   H60A  C60  C61  C62   -52.81  30.0  3
 Z69  Var_79   H64   C64  C63  C62   -53.83  30.0  1
 Z69  Var_80   H64A  C64  C63  C62    61.73  30.0  1
 Z69  Var_81   H61   C61  C62  C63    53.75  30.0  3
 Z69  Var_82   H61A  C61  C62  C63   -61.04  30.0  3
 Z69  Var_83   H65   C65  C64  C63    61.43  30.0  1
 Z69  Var_84   H65A  C65  C64  C63   176.48  30.0  1
 Z69  Var_85   H62   C62  C63  C64    59.83  30.0  3
 Z69  Var_86   H62A  C62  C63  C64   -56.64  30.0  3
 Z69  Var_87   H66   C66  C65  C64   -51.22  30.0  3
 Z69  Var_88   H66A  C66  C65  C64    63.57  30.0  3
 Z69  Var_89   H63   C63  C64  C65    62.55  30.0  3
 Z69  Var_90   H63A  C63  C64  C65   -53.17  30.0  3
 Z69  Var_91   H67   C67  C66  C65  -144.39  30.0  2
 Z69  Var_92   H67A  C67  C66  C65   -29.22  30.0  2
 Z69  Var_93   H64   C64  C65  C66   177.61  30.0  3
 Z69  Var_94   H64A  C64  C65  C66    62.30  30.0  3
 Z69  Var_95   H68   C68  C67  C66    61.76  30.0  3
 Z69  Var_96   H68A  C68  C67  C66   176.52  30.0  3
 Z69  Var_97   H65   C65  C66  C67    63.22  30.0  2
 Z69  Var_98   H65A  C65  C66  C67   -52.09  30.0  2
 Z69  Var_99   H69   C69  C68  C67  -175.25  30.0  3
 Z69  Var_100  H69A  C69  C68  C67   -55.44  30.0  3
 Z69  Var_101  H69B  C69  C68  C67    65.09  30.0  3
 Z69  Var_102  H66   C66  C67  C68   -28.97  30.0  3
 Z69  Var_103  H66A  C66  C67  C68  -143.90  30.0  3
 Z69  Var_104  H67   C67  C68  C69   176.87  30.0  2
 Z69  Var_105  H67A  C67  C68  C69    62.58  30.0  2
 Z69  Var_106  H97   C97  O70  C71    37.65  30.0  2
 Z69  Var_107  H97A  C97  O70  C71   -81.55  30.0  2
 Z69  Var_108  H74   C74  C73  C71    35.17  30.0  3
 Z69  Var_109  H74A  C74  C73  C71   149.13  30.0  3
 Z69  Var_110  H75   C75  C74  C73    43.15  30.0  3
 Z69  Var_111  H75A  C75  C74  C73   157.83  30.0  3
 Z69  Var_112  H76   C76  C75  C74  -171.77  30.0  3
 Z69  Var_113  H76A  C76  C75  C74   -58.43  30.0  3
 Z69  Var_114  H73   C73  C74  C75   151.19  30.0  2
 Z69  Var_115  H73A  C73  C74  C75    34.71  30.0  2
 Z69  Var_116  H77   C77  C76  C75    29.20  30.0  2
 Z69  Var_117  H77A  C77  C76  C75   143.93  30.0  2
 Z69  Var_118  H74   C74  C75  C76   154.56  30.0  2
 Z69  Var_119  H74A  C74  C75  C76    40.63  30.0  2
 Z69  Var_120  H78   C78  C77  C76   -62.99  30.0  3
 Z69  Var_121  H78A  C78  C77  C76    52.12  30.0  3
 Z69  Var_122  H75   C75  C76  C77   -58.99  30.0  3
 Z69  Var_123  H75A  C75  C76  C77  -172.81  30.0  3
 Z69  Var_124  H79   C79  C78  C77    47.59  30.0  3
 Z69  Var_125  H79A  C79  C78  C77   162.62  30.0  3
 Z69  Var_126  H76   C76  C77  C78   143.33  30.0  3
 Z69  Var_127  H76A  C76  C77  C78    29.01  30.0  3
 Z69  Var_128  H80   C80  C79  C78   -60.91  30.0  1
 Z69  Var_129  H80A  C80  C79  C78    53.94  30.0  1
 Z69  Var_130  H77   C77  C78  C79    51.12  30.0  2
 Z69  Var_131  H77A  C77  C78  C79   -63.18  30.0  2
 Z69  Var_132  H78   C78  C79  C80   163.64  30.0  1
 Z69  Var_133  H78A  C78  C79  C80    48.54  30.0  1
 Z69  Var_134  H79   C79  C80  C81    54.23  30.0  3
 Z69  Var_135  H79A  C79  C80  C81   -61.82  30.0  3
 Z69  Var_136  H84   C84  C83  C81  -176.10  30.0  1
 Z69  Var_137  H84A  C84  C83  C81   -61.52  30.0  1
 Z69  Var_138  H85   C85  C84  C83   -60.63  30.0  2
 Z69  Var_139  H85A  C85  C84  C83    55.13  30.0  2
 Z69  Var_140  H86   C86  C85  C84  -166.87  30.0  1
 Z69  Var_141  H86A  C86  C85  C84   -51.33  30.0  1
 Z69  Var_142  H83   C83  C84  C85   -62.39  30.0  3
 Z69  Var_143  H83A  C83  C84  C85  -176.56  30.0  3
 Z69  Var_144  H87   C87  C86  C85   -58.35  30.0  1
 Z69  Var_145  H87A  C87  C86  C85    57.61  30.0  1
 Z69  Var_146  H84   C84  C85  C86    55.87  30.0  3
 Z69  Var_147  H84A  C84  C85  C86   -59.76  30.0  3
 Z69  Var_148  H88   C88  C87  C86   -54.87  30.0  1
 Z69  Var_149  H88A  C88  C87  C86    60.81  30.0  1
 Z69  Var_150  H85   C85  C86  C87   -50.86  30.0  3
 Z69  Var_151  H85A  C85  C86  C87  -165.76  30.0  3
 Z69  Var_152  H89   C89  C88  C87   -56.03  30.0  1
 Z69  Var_153  H89A  C89  C88  C87    59.77  30.0  1
 Z69  Var_154  H86   C86  C87  C88    57.65  30.0  3
 Z69  Var_155  H86A  C86  C87  C88   -57.58  30.0  3
 Z69  Var_156  H90   C90  C89  C88  -178.09  30.0  3
 Z69  Var_157  H90A  C90  C89  C88   -58.00  30.0  3
 Z69  Var_158  H90B  C90  C89  C88    61.67  30.0  3
 Z69  Var_159  H87   C87  C88  C89    59.83  30.0  3
 Z69  Var_160  H87A  C87  C88  C89   -55.35  30.0  3
 Z69  Var_161  H88   C88  C89  C90    59.57  30.0  3
 Z69  Var_162  H88A  C88  C89  C90   -55.90  30.0  3
 Z69  Var_163  H19   C19  O18  C16    71.06  30.0  1
 Z69  Var_164  H19A  C19  O18  C16   -48.27  30.0  1
 Z69  Var_165  H14   C14  C15  C16   -56.14  30.0  3
 Z69  Var_166  H14A  C14  C15  C16    61.02  30.0  3
 Z69  Var_167  H13   C13  C14  C15   -42.93  30.0  2
 Z69  Var_168  H13A  C13  C14  C15    73.08  30.0  2
 Z69  Var_169  H12   C12  C13  C14   -51.12  30.0  2
 Z69  Var_170  H12A  C12  C13  C14    63.36  30.0  2
 Z69  Var_171  H15   C15  C14  C13    60.00  30.0  3
 Z69  Var_172  H15A  C15  C14  C13   -55.12  30.0  3
 Z69  Var_173  H11   C11  C12  C13  -166.22  30.0  1
 Z69  Var_174  H11A  C11  C12  C13   -50.54  30.0  1
 Z69  Var_175  H14   C14  C13  C12    72.55  30.0  3
 Z69  Var_176  H14A  C14  C13  C12   -42.99  30.0  3
 Z69  Var_177  H10   C10  C11  C12   -58.29  30.0  2
 Z69  Var_178  H10A  C10  C11  C12    56.34  30.0  2
 Z69  Var_179  H13   C13  C12  C11    65.00  30.0  3
 Z69  Var_180  H13A  C13  C12  C11   -51.27  30.0  3
 Z69  Var_181  H09   C09  C10  C11    63.52  30.0  3
 Z69  Var_182  H09A  C09  C10  C11   178.09  30.0  3
 Z69  Var_183  H12   C12  C11  C10   -50.20  30.0  3
 Z69  Var_184  H12A  C12  C11  C10  -165.31  30.0  3
 Z69  Var_185  H08   C08  C09  C10    71.38  30.0  2
 Z69  Var_186  H08A  C08  C09  C10  -173.84  30.0  2
 Z69  Var_187  H11   C11  C10  C09    58.53  30.0  3
 Z69  Var_188  H11A  C11  C10  C09   -57.48  30.0  3
 Z69  Var_189  H07   C07  C08  C09    68.87  30.0  2
 Z69  Var_190  H07A  C07  C08  C09  -176.35  30.0  2
 Z69  Var_191  H10   C10  C09  C08   177.87  30.0  2
 Z69  Var_192  H10A  C10  C09  C08    63.38  30.0  2
 Z69  Var_193  H06   C06  C07  C08   -50.54  30.0  1
 Z69  Var_194  H06A  C06  C07  C08    65.48  30.0  1
 Z69  Var_195  H09   C09  C08  C07  -174.37  30.0  3
 Z69  Var_196  H09A  C09  C08  C07    70.97  30.0  3
 Z69  Var_197  H05   C05  C06  C07   -41.12  30.0  1
 Z69  Var_198  H05A  C05  C06  C07    74.23  30.0  1
 Z69  Var_199  H08   C08  C07  C06  -177.03  30.0  3
 Z69  Var_200  H08A  C08  C07  C06    68.31  30.0  3
 Z69  Var_201  H04   C04  C05  C06   -58.77  30.0  1
 Z69  Var_202  H04A  C04  C05  C06    56.53  30.0  1
 Z69  Var_203  H07   C07  C06  C05    63.46  30.0  3
 Z69  Var_204  H07A  C07  C06  C05   -51.12  30.0  3
 Z69  Var_205  H03   C03  C04  C05   -50.90  30.0  1
 Z69  Var_206  H03A  C03  C04  C05    64.50  30.0  1
 Z69  Var_207  H06   C06  C05  C04    74.36  30.0  3
 Z69  Var_208  H06A  C06  C05  C04   -40.97  30.0  3
 Z69  Var_209  H02   C02  C03  C04    60.28  30.0  1
 Z69  Var_210  H02A  C02  C03  C04   175.38  30.0  1
 Z69  Var_211  H05   C05  C04  C03    56.02  30.0  3
 Z69  Var_212  H05A  C05  C04  C03   -59.20  30.0  3
 Z69  Var_213  H01   C01  C02  C03  -175.82  30.0  3
 Z69  Var_214  H01A  C01  C02  C03   -56.07  30.0  3
 Z69  Var_215  H01B  C01  C02  C03    64.13  30.0  3
 Z69  Var_216  H04   C04  C03  C02    64.94  30.0  3
 Z69  Var_217  H04A  C04  C03  C02   -51.12  30.0  3
 Z69  Var_218  H03   C03  C02  C01   175.91  30.0  3
 Z69  Var_219  H03A  C03  C02  C01    60.64  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
 Z69  chir_02  C51  C50  O52  C97  positiv
 Z69  chir_03  C53  O54  O52  C55  negativ
 Z69  chir_04  C71  O70  O72  C73  positiv
 Z69  chir_05  C81  C80  C82  C83  negativ
 Z69  chir_06  C44  O45  C31  C24  negativ
 Z69  chir_07  C24  O23  C25  C44  negativ
 Z69  chir_08  C25  O26  C24  C27  negativ
 Z69  chir_09  C27  O28  C25  C29  positiv
 Z69  chir_10  C29  O30  C27  C31  positiv
 Z69  chir_11  C31  O32  C44  C29  negativ
 Z69  chir_12  C33  O32  O34  C42  positiv
 Z69  chir_13  C35  O34  C36  C38  negativ
 Z69  chir_14  C38  O39  C35  C40  negativ
 Z69  chir_15  C40  O41  C42  C38  positiv
 Z69  chir_16  C42  O43  C33  C40  positiv
 Z69  chir_17  C22  O23  C91  O21  positiv
 Z69  chir_18  C91  O92  C22  C93  positiv
 Z69  chir_19  C93  O94  C91  C95  positiv
 Z69  chir_20  C95  O96  C93  C20  negativ
 Z69  chir_21  C20  O21  C95  C19  positiv
 Z69  chir_22  C16  O18  O17  C15  negativ

