# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 31 05:12:40 2022
#   Inital geometry file: a 388 line input string
#   Ligand name: (3E,5Z,7E,9R,10S,11E,13E,15E,17R,18S,20S)-20-{(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCC[C@H]1O[C@@](O)([C@H](C)[C@@H]2C[C@H](OC)[C@H](O)/C=C(C)/C=C(C)/C=C(\C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](C)\C=C(C)\C=C(OC)\C=C(/C)C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]4C[C@H](O)[C@H](O[C@H]5C[C@@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](C)O4
#
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
 ZHD  ZHD  '(3E,5Z,7E,9R,10S,11E,13E,15E,17R,18S,20S)-20-{(1R)-1-[(2S,3R,4R,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl}-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one (non-preferred name)'  ligand  177  81  .  2022-03-31  2022-03-31
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZHD
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
 ZHD  C10   C  CH1   0   0.021  177.2049  154.8545  161.6425
 ZHD  C13   C  CH1   0   0.325  175.1269  154.2104  162.5902
 ZHD  C15   C  CT    0   0.190  172.7590  154.5328  162.1163
 ZHD  C17   C  CH1   0   0.037  173.0268  155.7448  161.1909
 ZHD  C22   C  CH3   0  -0.404  171.4685  156.3528  157.0924
 ZHD  C24   C  CT    0   0.502  171.5789  157.2022  162.4757
 ZHD  C28   C  CH2   0  -0.456  169.4851  160.4613  161.7432
 ZHD  C02   C  CR16  0   0.008  182.6680  152.3952  163.3600
 ZHD  C03   C  CR6   0   0.199  182.7594  153.9256  163.4906
 ZHD  C05   C  CH3   0  -0.659  184.0964  154.4476  162.9887
 ZHD  C06   C  C     0  -0.531  181.5993  154.5646  162.7087
 ZHD  C07   C  CR16  0   0.324  180.3262  153.7277  162.8141
 ZHD  C09   C  CH1   0   0.050  177.9717  153.9736  162.6374
 ZHD  C11   C  CH3   0  -0.690  177.8899  154.9390  160.2938
 ZHD  C16   C  CH3   0  -0.706  171.6617  153.6347  161.5526
 ZHD  C18   C  CH2   0  -0.471  173.2089  155.3524  159.7338
 ZHD  C19   C  CH2   0  -0.498  173.8611  156.4394  158.8840
 ZHD  C25   C  CH1   0  -0.295  170.3436  158.1067  162.2255
 ZHD  C27   C  CH1   0  -0.012  170.6899  159.5294  161.7864
 ZHD  C29   C  CH1   0   0.008  169.9103  161.9236  161.6956
 ZHD  C32   C  CH1   0  -0.010  168.7623  162.8808  161.3313
 ZHD  C34   C  C1    0  -0.297  168.3136  162.6594  159.9172
 ZHD  C35   C  C     0   0.063  168.9091  163.1418  158.8205
 ZHD  C36   C  CH3   0  -0.736  170.1556  163.9830  158.8369
 ZHD  C37   C  C1    0  -0.292  168.4393  162.8034  157.4700
 ZHD  C38   C  C     0   0.057  167.1873  162.8170  156.9866
 ZHD  C39   C  CH3   0  -0.734  165.9622  163.2020  157.7636
 ZHD  C40   C  C1    0  -0.304  166.9402  162.3489  155.6141
 ZHD  C41   C  C     0   0.090  167.5736  162.7010  154.4888
 ZHD  C42   C  CH3   0  -0.745  168.5976  163.7876  154.3782
 ZHD  C43   C  CH1   0   0.043  167.3047  161.8882  153.2445
 ZHD  C45   C  CH1   0   0.262  165.7686  163.3753  152.1906
 ZHD  C46   C  CH1   0  -0.027  165.8048  164.5098  151.1655
 ZHD  C48   C  CH1   0   0.015  165.8199  163.9562  149.7445
 ZHD  C50   C  CH1   0   0.028  164.6330  163.0232  149.5641
 ZHD  C52   C  CH1   0   0.001  164.6310  161.9485  150.6594
 ZHD  C53   C  CH3   0  -0.699  163.3927  161.0767  150.6095
 ZHD  C55   C  CH1   0  -0.350  168.5490  161.0710  152.8350
 ZHD  C56   C  CH3   0  -0.654  168.1804  159.9497  151.8622
 ZHD  C57   C  C1    0  -0.232  169.2040  160.5306  154.0670
 ZHD  C58   C  C     0   0.113  170.5001  160.6305  154.4236
 ZHD  C59   C  CH3   0  -0.737  171.5565  161.2105  153.5258
 ZHD  C60   C  C1    0  -0.344  170.8174  160.2157  155.7815
 ZHD  C61   C  C     0   0.325  171.9751  160.2927  156.4786
 ZHD  C64   C  C1    0  -0.272  171.9379  160.0055  157.9000
 ZHD  C65   C  C     0  -0.110  172.8779  160.1594  158.8571
 ZHD  C66   C  CH3   0  -0.736  174.2906  160.6363  158.6876
 ZHD  C67   C  C     0   0.616  172.5254  159.8104  160.2522
 ZHD  C71   C  CH1   0   0.011  171.2294  156.0445  163.4326
 ZHD  C74   C  CH1   0   0.014  172.3980  155.0641  163.5118
 ZHD  C76   C  CH2   0  -0.531  175.7865  153.2938  163.6037
 ZHD  C77   C  CH1   0  -0.011  177.1895  153.7945  163.9363
 ZHD  C80   C  CR16  0  -0.001  181.3072  151.8894  163.9049
 ZHD  C81   C  CH3   0  -0.686  181.4161  151.2455  165.2717
 ZHD  O01   O  OH1   0  -0.670  182.8331  152.0889  161.9928
 ZHD  O04   O  OH1   0  -0.677  182.6969  154.2721  164.8649
 ZHD  O08   O  O2    0  -0.507  179.2330  154.5668  162.8716
 ZHD  O12   O  O2    0  -0.496  175.9185  154.3006  161.4281
 ZHD  O14   O  O2    0  -0.516  173.9041  153.6853  162.2028
 ZHD  O21   O  O2    0  -0.472  172.7506  156.7446  156.6821
 ZHD  O23   O  O2    0  -0.514  171.9407  156.6592  161.2294
 ZHD  O30   O  O2    0  -0.492  170.4404  162.2448  162.9674
 ZHD  O33   O  OH1   0  -0.673  167.6422  162.7022  162.1697
 ZHD  O44   O  O2    0  -0.506  166.9784  162.6933  152.1253
 ZHD  O47   O  OH1   0  -0.662  166.9292  165.3396  151.3234
 ZHD  O49   O  OH1   0  -0.666  165.7261  164.9886  148.7948
 ZHD  O51   O  OH1   0  -0.666  164.7264  162.4376  148.2877
 ZHD  O54   O  O2    0  -0.500  164.6674  162.5461  151.9503
 ZHD  O62   O  O2    0  -0.490  173.1337  160.7107  155.9024
 ZHD  O68   O  O2    0  -0.467  171.2441  159.5601  160.4548
 ZHD  O69   O  O     0  -0.482  173.3589  159.7837  161.1402
 ZHD  O70   O  OH1   0  -0.701  172.6339  157.8769  163.0792
 ZHD  O72   O  O2    0  -0.499  170.9586  156.5338  164.7263
 ZHD  O75   O  OH1   0  -0.666  172.1017  153.9779  164.3540
 ZHD  O78   O  OH1   0  -0.665  177.1599  155.0452  164.5908
 ZHD  O79   O  O     0  -0.510  180.3592  152.9458  163.9913
 ZHD  H101  H  HCH1  0   0.215  177.1095  155.8681  162.0595
 ZHD  H131  H  HCH1  0   0.191  175.0237  155.2132  163.0312
 ZHD  H171  H  HCH1  0   0.223  173.9364  156.2536  161.5376
 ZHD  H201  H  HCH2  0   0.198  173.8341  155.0650  157.2149
 ZHD  H202  H  HCH2  0   0.226  174.7212  156.5552  156.9082
 ZHD  H221  H  HCH3  0   0.232  170.7539  156.7702  156.3825
 ZHD  H222  H  HCH3  0   0.201  171.3490  155.2618  157.0996
 ZHD  H223  H  HCH3  0   0.205  171.2067  156.7283  158.0881
 ZHD  H281  H  HCH2  0   0.247  168.8653  160.2934  162.6276
 ZHD  H282  H  HCH2  0   0.258  168.8623  160.2237  160.8775
 ZHD  H021  H  HCR6  0   0.225  183.4761  151.9466  163.9560
 ZHD  H052  H  HCH3  0   0.232  184.1408  155.5332  163.0936
 ZHD  H051  H  HCH3  0   0.229  184.9219  154.0189  163.5602
 ZHD  H053  H  HCH3  0   0.233  184.2491  154.2067  161.9391
 ZHD  H061  H  H     0   0.252  181.4241  155.5660  163.1115
 ZHD  H062  H  H     0   0.251  181.8623  154.6900  161.6572
 ZHD  H071  H  HCR6  0   0.195  180.2440  153.0467  161.9501
 ZHD  H091  H  HCH1  0   0.230  178.0890  152.9794  162.1827
 ZHD  H111  H  HCH3  0   0.237  178.8684  155.4073  160.3837
 ZHD  H113  H  HCH3  0   0.225  178.0250  153.9480  159.8561
 ZHD  H112  H  HCH3  0   0.244  177.2985  155.5411  159.6026
 ZHD  H163  H  HCH3  0   0.250  171.3697  152.8678  162.2678
 ZHD  H162  H  HCH3  0   0.235  170.7716  154.2043  161.2881
 ZHD  H161  H  HCH3  0   0.248  172.0056  153.1322  160.6493
 ZHD  H181  H  HCH2  0   0.239  172.2377  155.0732  159.3210
 ZHD  H182  H  HCH2  0   0.243  173.8303  154.4571  159.6817
 ZHD  H192  H  HCH2  0   0.240  174.9063  156.5351  159.1930
 ZHD  H191  H  HCH2  0   0.246  173.4059  157.4159  159.0662
 ZHD  H251  H  HCH1  0   0.260  169.8888  158.2523  163.2111
 ZHD  H271  H  HCH1  0   0.259  171.4120  159.9493  162.4892
 ZHD  H291  H  HCH1  0   0.224  170.6828  162.0581  160.9236
 ZHD  H311  H  HCH3  0   0.235  171.7861  163.3838  163.9642
 ZHD  H313  H  HCH3  0   0.209  172.3175  162.8811  162.3480
 ZHD  H312  H  HCH3  0   0.210  171.1202  164.1755  162.5302
 ZHD  H321  H  HCH1  0   0.231  169.1483  163.9060  161.4348
 ZHD  H341  H  H     0   0.249  167.4641  161.9936  159.7989
 ZHD  H361  H  HCH3  0   0.242  170.4612  164.2904  159.8349
 ZHD  H363  H  HCH3  0   0.245  170.9879  163.4273  158.3966
 ZHD  H362  H  HCH3  0   0.248  170.0242  164.8823  158.2324
 ZHD  H371  H  H     0   0.250  169.2313  162.5213  156.7795
 ZHD  H391  H  HCH3  0   0.247  166.2029  163.7401  158.6781
 ZHD  H392  H  HCH3  0   0.242  165.3082  163.8286  157.1550
 ZHD  H393  H  HCH3  0   0.242  165.3806  162.3198  158.0431
 ZHD  H401  H  H     0   0.239  166.1579  161.5952  155.5306
 ZHD  H423  H  HCH3  0   0.245  168.5940  164.4363  155.2517
 ZHD  H421  H  HCH3  0   0.248  169.6054  163.3754  154.2801
 ZHD  H422  H  HCH3  0   0.243  168.4201  164.4007  153.4936
 ZHD  H431  H  HCH1  0   0.222  166.4904  161.1811  153.4578
 ZHD  H451  H  HCH1  0   0.233  165.6035  163.7856  153.1962
 ZHD  H461  H  HCH1  0   0.228  164.8756  165.0833  151.2919
 ZHD  H481  H  HCH1  0   0.208  166.7438  163.3748  149.5985
 ZHD  H501  H  HCH1  0   0.211  163.7117  163.6190  149.6604
 ZHD  H521  H  HCH1  0   0.225  165.5151  161.3136  150.5110
 ZHD  H532  H  HCH3  0   0.245  163.4089  160.3379  151.4109
 ZHD  H531  H  HCH3  0   0.228  162.4832  161.6725  150.7080
 ZHD  H533  H  HCH3  0   0.232  163.3414  160.5288  149.6693
 ZHD  H551  H  HCH1  0   0.249  169.2300  161.7603  152.3301
 ZHD  H563  H  HCH3  0   0.237  169.0734  159.4216  151.5272
 ZHD  H562  H  HCH3  0   0.223  167.5198  159.2227  152.3384
 ZHD  H561  H  HCH3  0   0.241  167.6719  160.3386  150.9793
 ZHD  H571  H  H     0   0.253  168.5279  160.0511  154.7706
 ZHD  H591  H  HCH3  0   0.241  172.0325  162.0858  153.9661
 ZHD  H593  H  HCH3  0   0.248  172.3431  160.4818  153.3282
 ZHD  H592  H  HCH3  0   0.241  171.1489  161.5039  152.5614
 ZHD  H601  H  H     0   0.260  169.9625  159.8725  156.3545
 ZHD  H632  H  HCH3  0   0.237  174.8567  160.1382  155.0061
 ZHD  H633  H  HCH3  0   0.235  174.3736  159.0872  156.3506
 ZHD  H631  H  HCH3  0   0.227  173.5207  158.9858  154.7992
 ZHD  H641  H  H     0   0.271  170.9690  159.6427  158.2190
 ZHD  H662  H  HCH3  0   0.249  174.5686  161.3188  159.4897
 ZHD  H663  H  HCH3  0   0.243  174.9936  159.8002  158.7255
 ZHD  H661  H  HCH3  0   0.261  174.4347  161.1549  157.7479
 ZHD  H711  H  HCH1  0   0.239  170.3525  155.5166  163.0388
 ZHD  H732  H  HCH3  0   0.233  169.6042  156.6315  166.2271
 ZHD  H731  H  HCH3  0   0.210  168.8773  156.6717  164.6146
 ZHD  H733  H  HCH3  0   0.212  169.4981  155.1459  165.2694
 ZHD  H741  H  HCH1  0   0.231  173.2606  155.6188  163.9053
 ZHD  H762  H  HCH2  0   0.252  175.1795  153.2463  164.5125
 ZHD  H761  H  HCH2  0   0.243  175.8431  152.2787  163.1994
 ZHD  H771  H  HCH1  0   0.228  177.6975  153.0441  164.5548
 ZHD  H801  H  HCR6  0   0.230  180.9264  151.1363  163.1978
 ZHD  H812  H  HCH3  0   0.239  180.4387  150.9249  165.6332
 ZHD  H811  H  HCH3  0   0.235  182.0528  150.3627  165.2113
 ZHD  H813  H  HCH3  0   0.228  181.8538  151.9199  166.0080
 ZHD  H011  H  HOH1  0   0.452  182.8076  151.1330  161.8855
 ZHD  H041  H  HOH1  0   0.443  181.7883  154.1696  165.1681
 ZHD  H331  H  HOH1  0   0.446  167.9320  162.8192  163.0808
 ZHD  H471  H  HOH1  0   0.459  166.7578  165.9660  152.0333
 ZHD  H491  H  HOH1  0   0.446  166.4538  165.5997  148.9511
 ZHD  H511  H  HOH1  0   0.454  163.8554  162.1278  148.0240
 ZHD  H701  H  HOH1  0   0.462  172.9626  158.5803  162.4910
 ZHD  H751  H  HOH1  0   0.453  172.0719  154.3054  165.2582
 ZHD  H781  H  HOH1  0   0.451  176.6471  154.9508  165.3997
 ZHD  C26   C  CH3   0  -0.683  169.3017  157.4530  161.3196
 ZHD  C31   C  CH3   0  -0.407  171.4572  163.2166  162.9392
 ZHD  C20   C  CH2   0  -0.169  173.8229  156.1535  157.3803
 ZHD  C73   C  CH3   0  -0.414  169.6749  156.2249  165.2187
 ZHD  H263  H  HCH3  0   0.241  169.0971  156.4251  161.6178
 ZHD  C63   C  CH3   0  -0.422  174.0091  159.6674  155.4996
 ZHD  H261  H  HCH3  0   0.239  168.3542  157.9883  161.3750
 ZHD  H262  H  HCH3  0   0.236  169.6147  157.4352  160.2766

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
 ZHD  O51  C50   single  1.407  0.020  1.407
 ZHD  O49  C48   single  1.406  0.020  1.406
 ZHD  C50  C48   single  1.521  0.020  1.521
 ZHD  C50  C52   single  1.534  0.020  1.534
 ZHD  C48  C46   single  1.525  0.020  1.525
 ZHD  C53  C52   single  1.515  0.020  1.515
 ZHD  C52  O54   single  1.423  0.020  1.423
 ZHD  C46  O47   single  1.406  0.020  1.406
 ZHD  C46  C45   single  1.529  0.020  1.529
 ZHD  O54  C45   single  1.399  0.020  1.399
 ZHD  C45  O44   single  1.390  0.020  1.390
 ZHD  O44  C43   single  1.417  0.020  1.417
 ZHD  C56  C55   single  1.530  0.020  1.530
 ZHD  C55  C43   single  1.544  0.020  1.544
 ZHD  C55  C57   single  1.496  0.020  1.496
 ZHD  C43  C41   single  1.510  0.020  1.510
 ZHD  C59  C58   single  1.503  0.020  1.503
 ZHD  C57  C58   double  1.348  0.020  1.348
 ZHD  C41  C42   single  1.497  0.020  1.497
 ZHD  C41  C40   double  1.338  0.020  1.338
 ZHD  C58  C60   single  1.455  0.020  1.455
 ZHD  C63  O62   single  1.420  0.020  1.420
 ZHD  C40  C38   single  1.471  0.020  1.471
 ZHD  O62  C61   single  1.360  0.020  1.360
 ZHD  C60  C61   double  1.354  0.020  1.354
 ZHD  C61  C64   single  1.451  0.020  1.451
 ZHD  C38  C37   double  1.342  0.020  1.342
 ZHD  C38  C39   single  1.501  0.020  1.501
 ZHD  C22  O21   single  1.402  0.020  1.402
 ZHD  O21  C20   single  1.410  0.020  1.410
 ZHD  C37  C35   single  1.469  0.020  1.469
 ZHD  C64  C65   double  1.350  0.020  1.350
 ZHD  C20  C19   single  1.531  0.020  1.531
 ZHD  C66  C65   single  1.501  0.020  1.501
 ZHD  C35  C36   single  1.504  0.020  1.504
 ZHD  C35  C34   double  1.338  0.020  1.338
 ZHD  C65  C67   single  1.481  0.020  1.481
 ZHD  C19  C18   single  1.526  0.020  1.526
 ZHD  C34  C32   single  1.500  0.020  1.500
 ZHD  O01  C02   single  1.411  0.020  1.411
 ZHD  C67  O68   single  1.321  0.020  1.321
 ZHD  C67  O69   double  1.218  0.020  1.218
 ZHD  C05  C03   single  1.521  0.020  1.521
 ZHD  C18  C17   single  1.520  0.020  1.520
 ZHD  O68  C27   single  1.443  0.020  1.443
 ZHD  C32  C29   single  1.539  0.020  1.539
 ZHD  C32  O33   single  1.410  0.020  1.410
 ZHD  C11  C10   single  1.515  0.020  1.515
 ZHD  C02  C03   single  1.539  0.020  1.539
 ZHD  C02  C80   single  1.551  0.020  1.551
 ZHD  C28  C29   single  1.524  0.020  1.524
 ZHD  C28  C27   single  1.524  0.020  1.524
 ZHD  O23  C17   single  1.420  0.020  1.420
 ZHD  O23  C24   single  1.407  0.020  1.407
 ZHD  C03  C06   single  1.538  0.020  1.538
 ZHD  C03  O04   single  1.419  0.020  1.419
 ZHD  C29  O30   single  1.415  0.020  1.415
 ZHD  C27  C25   single  1.529  0.020  1.529
 ZHD  C17  C15   single  1.548  0.020  1.548
 ZHD  C06  C07   single  1.527  0.020  1.527
 ZHD  C26  C25   single  1.528  0.020  1.528
 ZHD  O12  C10   single  1.417  0.020  1.417
 ZHD  O12  C13   single  1.409  0.020  1.409
 ZHD  C16  C15   single  1.526  0.020  1.526
 ZHD  C80  C81   single  1.515  0.020  1.515
 ZHD  C80  O79   single  1.422  0.020  1.422
 ZHD  C10  C09   single  1.534  0.020  1.534
 ZHD  C07  O79   single  1.414  0.020  1.414
 ZHD  C07  O08   single  1.379  0.020  1.379
 ZHD  C25  C24   single  1.551  0.020  1.551
 ZHD  C15  O14   single  1.427  0.020  1.427
 ZHD  C15  C74   single  1.536  0.020  1.536
 ZHD  C24  O70   single  1.390  0.020  1.390
 ZHD  C24  C71   single  1.542  0.020  1.542
 ZHD  O30  C31   single  1.407  0.020  1.407
 ZHD  O14  C13   single  1.386  0.020  1.386
 ZHD  C09  O08   single  1.413  0.020  1.413
 ZHD  C09  C77   single  1.527  0.020  1.527
 ZHD  C13  C76   single  1.517  0.020  1.517
 ZHD  C71  C74   single  1.528  0.020  1.528
 ZHD  C71  O72   single  1.409  0.020  1.409
 ZHD  C74  O75   single  1.406  0.020  1.406
 ZHD  C76  C77   single  1.526  0.020  1.526
 ZHD  C77  O78   single  1.412  0.020  1.412
 ZHD  O72  C73   single  1.409  0.020  1.409
 ZHD  C10  H101  single  0.970  0.020  1.090
 ZHD  C13  H131  single  0.970  0.020  1.090
 ZHD  C17  H171  single  0.970  0.020  1.090
 ZHD  C20  H201  single  0.970  0.020  1.090
 ZHD  C20  H202  single  0.970  0.020  1.090
 ZHD  C22  H221  single  0.970  0.020  1.090
 ZHD  C22  H222  single  0.970  0.020  1.090
 ZHD  C22  H223  single  0.970  0.020  1.090
 ZHD  C26  H263  single  0.970  0.020  1.090
 ZHD  C26  H261  single  0.970  0.020  1.090
 ZHD  C26  H262  single  0.970  0.020  1.090
 ZHD  C28  H281  single  0.970  0.020  1.090
 ZHD  C28  H282  single  0.970  0.020  1.090
 ZHD  C02  H021  single  0.970  0.020  1.090
 ZHD  C05  H052  single  0.970  0.020  1.090
 ZHD  C05  H051  single  0.970  0.020  1.090
 ZHD  C05  H053  single  0.970  0.020  1.090
 ZHD  C06  H061  single  0.970  0.020  1.090
 ZHD  C06  H062  single  0.970  0.020  1.090
 ZHD  C07  H071  single  0.970  0.020  1.090
 ZHD  C09  H091  single  0.970  0.020  1.090
 ZHD  C11  H111  single  0.970  0.020  1.090
 ZHD  C11  H113  single  0.970  0.020  1.090
 ZHD  C11  H112  single  0.970  0.020  1.090
 ZHD  C16  H163  single  0.970  0.020  1.090
 ZHD  C16  H162  single  0.970  0.020  1.090
 ZHD  C16  H161  single  0.970  0.020  1.090
 ZHD  C18  H181  single  0.970  0.020  1.090
 ZHD  C18  H182  single  0.970  0.020  1.090
 ZHD  C19  H192  single  0.970  0.020  1.090
 ZHD  C19  H191  single  0.970  0.020  1.090
 ZHD  C25  H251  single  0.970  0.020  1.090
 ZHD  C27  H271  single  0.970  0.020  1.090
 ZHD  C29  H291  single  0.970  0.020  1.090
 ZHD  C31  H311  single  0.970  0.020  1.090
 ZHD  C31  H313  single  0.970  0.020  1.090
 ZHD  C31  H312  single  0.970  0.020  1.090
 ZHD  C32  H321  single  0.970  0.020  1.090
 ZHD  C34  H341  single  0.930  0.020  1.080
 ZHD  C36  H361  single  0.970  0.020  1.090
 ZHD  C36  H363  single  0.970  0.020  1.090
 ZHD  C36  H362  single  0.970  0.020  1.090
 ZHD  C37  H371  single  0.930  0.020  1.080
 ZHD  C39  H391  single  0.970  0.020  1.090
 ZHD  C39  H392  single  0.970  0.020  1.090
 ZHD  C39  H393  single  0.970  0.020  1.090
 ZHD  C40  H401  single  0.930  0.020  1.080
 ZHD  C42  H423  single  0.970  0.020  1.090
 ZHD  C42  H421  single  0.970  0.020  1.090
 ZHD  C42  H422  single  0.970  0.020  1.090
 ZHD  C43  H431  single  0.970  0.020  1.090
 ZHD  C45  H451  single  0.970  0.020  1.090
 ZHD  C46  H461  single  0.970  0.020  1.090
 ZHD  C48  H481  single  0.970  0.020  1.090
 ZHD  C50  H501  single  0.970  0.020  1.090
 ZHD  C52  H521  single  0.970  0.020  1.090
 ZHD  C53  H532  single  0.970  0.020  1.090
 ZHD  C53  H531  single  0.970  0.020  1.090
 ZHD  C53  H533  single  0.970  0.020  1.090
 ZHD  C55  H551  single  0.970  0.020  1.090
 ZHD  C56  H563  single  0.970  0.020  1.090
 ZHD  C56  H562  single  0.970  0.020  1.090
 ZHD  C56  H561  single  0.970  0.020  1.090
 ZHD  C57  H571  single  0.930  0.020  1.080
 ZHD  C59  H591  single  0.970  0.020  1.090
 ZHD  C59  H593  single  0.970  0.020  1.090
 ZHD  C59  H592  single  0.970  0.020  1.090
 ZHD  C60  H601  single  0.930  0.020  1.080
 ZHD  C63  H632  single  0.970  0.020  1.090
 ZHD  C63  H633  single  0.970  0.020  1.090
 ZHD  C63  H631  single  0.970  0.020  1.090
 ZHD  C64  H641  single  0.930  0.020  1.080
 ZHD  C66  H662  single  0.970  0.020  1.090
 ZHD  C66  H663  single  0.970  0.020  1.090
 ZHD  C66  H661  single  0.970  0.020  1.090
 ZHD  C71  H711  single  0.970  0.020  1.090
 ZHD  C73  H732  single  0.970  0.020  1.090
 ZHD  C73  H731  single  0.970  0.020  1.090
 ZHD  C73  H733  single  0.970  0.020  1.090
 ZHD  C74  H741  single  0.970  0.020  1.090
 ZHD  C76  H762  single  0.970  0.020  1.090
 ZHD  C76  H761  single  0.970  0.020  1.090
 ZHD  C77  H771  single  0.970  0.020  1.090
 ZHD  C80  H801  single  0.970  0.020  1.090
 ZHD  C81  H812  single  0.970  0.020  1.090
 ZHD  C81  H811  single  0.970  0.020  1.090
 ZHD  C81  H813  single  0.970  0.020  1.090
 ZHD  O01  H011  single  0.850  0.020  0.980
 ZHD  O04  H041  single  0.850  0.020  0.980
 ZHD  O33  H331  single  0.850  0.020  0.980
 ZHD  O47  H471  single  0.850  0.020  0.980
 ZHD  O49  H491  single  0.850  0.020  0.980
 ZHD  O51  H511  single  0.850  0.020  0.980
 ZHD  O70  H701  single  0.850  0.020  0.980
 ZHD  O75  H751  single  0.850  0.020  0.980
 ZHD  O78  H781  single  0.850  0.020  0.980

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
 ZHD  H101  C10  O12   109.81  3.000
 ZHD  H101  C10  C11   108.98  3.000
 ZHD  O12   C10  C11   107.31  3.000
 ZHD  H101  C10  C09   109.06  3.000
 ZHD  O12   C10  C09   109.12  3.000
 ZHD  C11   C10  C09   112.54  3.000
 ZHD  H131  C13  O14   112.00  3.000
 ZHD  H131  C13  O12   108.96  3.000
 ZHD  O14   C13  O12   106.82  3.000
 ZHD  H131  C13  C76   108.89  3.000
 ZHD  O14   C13  C76   109.96  3.000
 ZHD  O12   C13  C76   110.20  3.000
 ZHD  O14   C15  C74   109.80  3.000
 ZHD  C74   C15  C16   111.73  3.000
 ZHD  O14   C15  C16   104.47  3.000
 ZHD  C74   C15  C17   108.23  3.000
 ZHD  O14   C15  C17   111.24  3.000
 ZHD  C16   C15  C17   111.37  3.000
 ZHD  H171  C17  O23   109.06  3.000
 ZHD  H171  C17  C18   108.84  3.000
 ZHD  O23   C17  C18   106.49  3.000
 ZHD  H171  C17  C15   108.50  3.000
 ZHD  O23   C17  C15   110.83  3.000
 ZHD  C18   C17  C15   113.05  3.000
 ZHD  H223  C22  H222  107.98  3.000
 ZHD  H223  C22  H221  107.69  3.000
 ZHD  H222  C22  H221  108.26  3.000
 ZHD  H223  C22  O21   112.87  3.000
 ZHD  H222  C22  O21   112.29  3.000
 ZHD  H221  C22  O21   107.56  3.000
 ZHD  O70   C24  O23   112.14  3.000
 ZHD  O70   C24  C71   105.49  3.000
 ZHD  O23   C24  C71   108.56  3.000
 ZHD  C71   C24  C25   110.93  3.000
 ZHD  O70   C24  C25   113.04  3.000
 ZHD  O23   C24  C25   106.67  3.000
 ZHD  H282  C28  H281  106.53  3.000
 ZHD  H282  C28  C29   110.06  3.000
 ZHD  H281  C28  C29   109.33  3.000
 ZHD  H282  C28  C27   109.89  3.000
 ZHD  H281  C28  C27   109.35  3.000
 ZHD  C29   C28  C27   111.54  3.000
 ZHD  H021  C02  O01   110.53  3.000
 ZHD  H021  C02  C80   108.74  3.000
 ZHD  O01   C02  C80   111.87  3.000
 ZHD  H021  C02  C03   108.42  3.000
 ZHD  C80   C02  C03   110.28  3.000
 ZHD  O01   C02  C03   106.94  3.000
 ZHD  O04   C03  C06   110.96  3.000
 ZHD  O04   C03  C05   105.94  3.000
 ZHD  C06   C03  C05   110.66  3.000
 ZHD  O04   C03  C02   108.82  3.000
 ZHD  C06   C03  C02   108.98  3.000
 ZHD  C05   C03  C02   111.45  3.000
 ZHD  H053  C05  H051  108.18  3.000
 ZHD  H053  C05  H052  107.90  3.000
 ZHD  H051  C05  H052  108.03  3.000
 ZHD  H053  C05  C03   111.46  3.000
 ZHD  H051  C05  C03   110.93  3.000
 ZHD  H052  C05  C03   110.21  3.000
 ZHD  H062  C06  H061  106.76  3.000
 ZHD  H062  C06  C07   109.30  3.000
 ZHD  H061  C06  C07   110.05  3.000
 ZHD  H062  C06  C03   110.85  3.000
 ZHD  H061  C06  C03   108.30  3.000
 ZHD  C07   C06  C03   111.47  3.000
 ZHD  H071  C07  O79   108.21  3.000
 ZHD  H071  C07  O08   110.43  3.000
 ZHD  O79   C07  O08   108.68  3.000
 ZHD  H071  C07  C06   110.26  3.000
 ZHD  O08   C07  C06   109.28  3.000
 ZHD  O79   C07  C06   109.95  3.000
 ZHD  H091  C09  O08   110.66  3.000
 ZHD  H091  C09  C77   107.48  3.000
 ZHD  O08   C09  C77   111.44  3.000
 ZHD  H091  C09  C10   107.72  3.000
 ZHD  C77   C09  C10   111.28  3.000
 ZHD  O08   C09  C10   108.21  3.000
 ZHD  H112  C11  H113  108.31  3.000
 ZHD  H112  C11  H111  107.59  3.000
 ZHD  H113  C11  H111  108.21  3.000
 ZHD  H112  C11  C10   110.47  3.000
 ZHD  H113  C11  C10   111.23  3.000
 ZHD  H111  C11  C10   110.91  3.000
 ZHD  H161  C16  H162  107.33  3.000
 ZHD  H161  C16  H163  107.73  3.000
 ZHD  H162  C16  H163  107.98  3.000
 ZHD  H161  C16  C15   110.54  3.000
 ZHD  H162  C16  C15   111.68  3.000
 ZHD  H163  C16  C15   111.40  3.000
 ZHD  H182  C18  H181  106.19  3.000
 ZHD  H182  C18  C19   108.33  3.000
 ZHD  H181  C18  C19   110.60  3.000
 ZHD  H182  C18  C17   109.02  3.000
 ZHD  H181  C18  C17   108.78  3.000
 ZHD  C19   C18  C17   113.65  3.000
 ZHD  H191  C19  H192  105.83  3.000
 ZHD  H191  C19  C18   111.45  3.000
 ZHD  H192  C19  C18   108.25  3.000
 ZHD  H191  C19  C20   108.68  3.000
 ZHD  H192  C19  C20   108.52  3.000
 ZHD  C18   C19  C20   113.77  3.000
 ZHD  H251  C25  C27   103.23  3.000
 ZHD  H251  C25  C26   107.90  3.000
 ZHD  C27   C25  C26   112.48  3.000
 ZHD  H251  C25  C24   105.25  3.000
 ZHD  C26   C25  C24   112.91  3.000
 ZHD  C27   C25  C24   114.11  3.000
 ZHD  H271  C27  O68   109.39  3.000
 ZHD  H271  C27  C25   108.84  3.000
 ZHD  O68   C27  C25   111.83  3.000
 ZHD  H271  C27  C28   107.82  3.000
 ZHD  C25   C27  C28   113.47  3.000
 ZHD  O68   C27  C28   105.34  3.000
 ZHD  H291  C29  O30   109.87  3.000
 ZHD  H291  C29  C32   106.36  3.000
 ZHD  O30   C29  C32   110.56  3.000
 ZHD  H291  C29  C28   109.58  3.000
 ZHD  O30   C29  C28   107.12  3.000
 ZHD  C32   C29  C28   113.34  3.000
 ZHD  H321  C32  O33   109.92  3.000
 ZHD  H321  C32  C34   109.34  3.000
 ZHD  O33   C32  C34   107.70  3.000
 ZHD  H321  C32  C29   107.19  3.000
 ZHD  O33   C32  C29   111.90  3.000
 ZHD  C34   C32  C29   110.77  3.000
 ZHD  H341  C34  C35   118.68  3.000
 ZHD  H341  C34  C32   115.30  3.000
 ZHD  C35   C34  C32   125.90  3.000
 ZHD  C37   C35  C36   113.82  3.000
 ZHD  C36   C35  C34   124.17  3.000
 ZHD  C37   C35  C34   121.87  3.000
 ZHD  H362  C36  H363  106.70  3.000
 ZHD  H362  C36  H361  107.99  3.000
 ZHD  H363  C36  H361  107.41  3.000
 ZHD  H362  C36  C35   110.80  3.000
 ZHD  H363  C36  C35   110.02  3.000
 ZHD  H361  C36  C35   113.63  3.000
 ZHD  H371  C37  C38   116.94  3.000
 ZHD  H371  C37  C35   114.23  3.000
 ZHD  C38   C37  C35   128.83  3.000
 ZHD  C40   C38  C39   115.31  3.000
 ZHD  C39   C38  C37   125.28  3.000
 ZHD  C40   C38  C37   119.31  3.000
 ZHD  H393  C39  H392  106.69  3.000
 ZHD  H393  C39  H391  107.57  3.000
 ZHD  H392  C39  H391  108.51  3.000
 ZHD  H393  C39  C38   111.08  3.000
 ZHD  H392  C39  C38   110.35  3.000
 ZHD  H391  C39  C38   112.42  3.000
 ZHD  H401  C40  C41   117.21  3.000
 ZHD  H401  C40  C38   114.35  3.000
 ZHD  C41   C40  C38   128.40  3.000
 ZHD  C43   C41  C42   116.84  3.000
 ZHD  C42   C41  C40   125.22  3.000
 ZHD  C43   C41  C40   117.83  3.000
 ZHD  H422  C42  H421  106.81  3.000
 ZHD  H422  C42  H423  108.38  3.000
 ZHD  H421  C42  H423  107.45  3.000
 ZHD  H422  C42  C41   110.89  3.000
 ZHD  H421  C42  C41   111.32  3.000
 ZHD  H423  C42  C41   111.78  3.000
 ZHD  H431  C43  O44   110.38  3.000
 ZHD  H431  C43  C55   107.94  3.000
 ZHD  O44   C43  C55   106.07  3.000
 ZHD  H431  C43  C41   108.56  3.000
 ZHD  C55   C43  C41   111.10  3.000
 ZHD  O44   C43  C41   112.70  3.000
 ZHD  H451  C45  O54   105.09  3.000
 ZHD  H451  C45  O44   110.91  3.000
 ZHD  O54   C45  O44   112.71  3.000
 ZHD  H451  C45  C46   109.88  3.000
 ZHD  O44   C45  C46   108.16  3.000
 ZHD  O54   C45  C46   110.07  3.000
 ZHD  H461  C46  O47   110.80  3.000
 ZHD  H461  C46  C48   107.75  3.000
 ZHD  O47   C46  C48   108.11  3.000
 ZHD  H461  C46  C45   106.85  3.000
 ZHD  O47   C46  C45   112.42  3.000
 ZHD  C48   C46  C45   110.82  3.000
 ZHD  H481  C48  O49   110.74  3.000
 ZHD  H481  C48  C50   108.37  3.000
 ZHD  O49   C48  C50   108.56  3.000
 ZHD  H481  C48  C46   108.87  3.000
 ZHD  C50   C48  C46   109.00  3.000
 ZHD  O49   C48  C46   111.24  3.000
 ZHD  H501  C50  O51   111.09  3.000
 ZHD  H501  C50  C52   108.38  3.000
 ZHD  O51   C50  C52   110.86  3.000
 ZHD  H501  C50  C48   108.10  3.000
 ZHD  C52   C50  C48   110.25  3.000
 ZHD  O51   C50  C48   108.13  3.000
 ZHD  H521  C52  O54   110.16  3.000
 ZHD  H521  C52  C53   108.71  3.000
 ZHD  O54   C52  C53   107.00  3.000
 ZHD  H521  C52  C50   107.90  3.000
 ZHD  O54   C52  C50   110.69  3.000
 ZHD  C53   C52  C50   112.37  3.000
 ZHD  H533  C53  H531  108.25  3.000
 ZHD  H533  C53  H532  107.12  3.000
 ZHD  H531  C53  H532  108.42  3.000
 ZHD  H533  C53  C52   110.87  3.000
 ZHD  H531  C53  C52   111.34  3.000
 ZHD  H532  C53  C52   110.70  3.000
 ZHD  H551  C55  C57   109.60  3.000
 ZHD  H551  C55  C56   108.59  3.000
 ZHD  C57   C55  C56   111.37  3.000
 ZHD  H551  C55  C43   106.92  3.000
 ZHD  C57   C55  C43   108.99  3.000
 ZHD  C56   C55  C43   111.26  3.000
 ZHD  H561  C56  H562  107.97  3.000
 ZHD  H561  C56  H563  107.82  3.000
 ZHD  H562  C56  H563  107.89  3.000
 ZHD  H561  C56  C55   111.46  3.000
 ZHD  H562  C56  C55   110.89  3.000
 ZHD  H563  C56  C55   110.68  3.000
 ZHD  H571  C57  C58   117.35  3.000
 ZHD  H571  C57  C55   114.83  3.000
 ZHD  C58   C57  C55   127.73  3.000
 ZHD  C60   C58  C59   120.95  3.000
 ZHD  C60   C58  C57   115.81  3.000
 ZHD  C59   C58  C57   123.12  3.000
 ZHD  H592  C59  H593  106.86  3.000
 ZHD  H592  C59  H591  107.78  3.000
 ZHD  H593  C59  H591  107.16  3.000
 ZHD  H592  C59  C58   111.75  3.000
 ZHD  H593  C59  C58   110.95  3.000
 ZHD  H591  C59  C58   112.07  3.000
 ZHD  H601  C60  C61   114.83  3.000
 ZHD  H601  C60  C58   114.29  3.000
 ZHD  C61   C60  C58   130.61  3.000
 ZHD  O62   C61  C64   119.87  3.000
 ZHD  C64   C61  C60   118.12  3.000
 ZHD  O62   C61  C60   121.87  3.000
 ZHD  H641  C64  C65   116.90  3.000
 ZHD  H641  C64  C61   112.21  3.000
 ZHD  C65   C64  C61   130.85  3.000
 ZHD  C67   C65  C66   113.92  3.000
 ZHD  C67   C65  C64   118.37  3.000
 ZHD  C66   C65  C64   127.70  3.000
 ZHD  H661  C66  H663  108.11  3.000
 ZHD  H661  C66  H662  107.75  3.000
 ZHD  H663  C66  H662  106.84  3.000
 ZHD  H661  C66  C65   112.05  3.000
 ZHD  H663  C66  C65   111.01  3.000
 ZHD  H662  C66  C65   110.87  3.000
 ZHD  O69   C67  O68   123.20  3.000
 ZHD  O69   C67  C65   121.95  3.000
 ZHD  O68   C67  C65   114.84  3.000
 ZHD  H711  C71  O72   110.07  3.000
 ZHD  H711  C71  C74   108.74  3.000
 ZHD  O72   C71  C74   108.80  3.000
 ZHD  H711  C71  C24   108.65  3.000
 ZHD  O72   C71  C24   110.64  3.000
 ZHD  C74   C71  C24   109.91  3.000
 ZHD  H741  C74  O75   109.94  3.000
 ZHD  H741  C74  C71   107.17  3.000
 ZHD  O75   C74  C71   111.45  3.000
 ZHD  H741  C74  C15   108.39  3.000
 ZHD  O75   C74  C15   109.06  3.000
 ZHD  C71   C74  C15   110.77  3.000
 ZHD  H761  C76  H762  107.19  3.000
 ZHD  H761  C76  C77   109.71  3.000
 ZHD  H762  C76  C77   110.07  3.000
 ZHD  H761  C76  C13   109.64  3.000
 ZHD  H762  C76  C13   109.88  3.000
 ZHD  C77   C76  C13   110.30  3.000
 ZHD  H771  C77  O78   110.75  3.000
 ZHD  H771  C77  C76   108.91  3.000
 ZHD  O78   C77  C76   111.86  3.000
 ZHD  H771  C77  C09   108.82  3.000
 ZHD  O78   C77  C09   107.53  3.000
 ZHD  C76   C77  C09   108.91  3.000
 ZHD  H801  C80  O79   108.46  3.000
 ZHD  H801  C80  C81   108.28  3.000
 ZHD  O79   C80  C81   107.99  3.000
 ZHD  H801  C80  C02   107.51  3.000
 ZHD  O79   C80  C02   111.35  3.000
 ZHD  C81   C80  C02   113.12  3.000
 ZHD  H813  C81  H811  107.69  3.000
 ZHD  H813  C81  H812  108.53  3.000
 ZHD  H811  C81  H812  107.69  3.000
 ZHD  H813  C81  C80   112.04  3.000
 ZHD  H811  C81  C80   109.65  3.000
 ZHD  H812  C81  C80   111.08  3.000
 ZHD  H011  O01  C02   108.70  3.000
 ZHD  H041  O04  C03   108.69  3.000
 ZHD  C09   O08  C07   116.43  3.000
 ZHD  C13   O12  C10   114.22  3.000
 ZHD  C15   O14  C13   119.99  3.000
 ZHD  C22   O21  C20   115.69  3.000
 ZHD  C24   O23  C17   117.98  3.000
 ZHD  C31   O30  C29   114.18  3.000
 ZHD  H331  O33  C32   107.94  3.000
 ZHD  C45   O44  C43   116.23  3.000
 ZHD  H471  O47  C46   108.94  3.000
 ZHD  H491  O49  C48   107.81  3.000
 ZHD  H511  O51  C50   108.83  3.000
 ZHD  C52   O54  C45   115.14  3.000
 ZHD  C63   O62  C61   114.81  3.000
 ZHD  C67   O68  C27   121.21  3.000
 ZHD  H701  O70  C24   110.15  3.000
 ZHD  C73   O72  C71   114.81  3.000
 ZHD  H751  O75  C74   107.85  3.000
 ZHD  H781  O78  C77   108.30  3.000
 ZHD  C80   O79  C07   112.08  3.000
 ZHD  H262  C26  H261  107.86  3.000
 ZHD  H262  C26  H263  107.49  3.000
 ZHD  H261  C26  H263  106.63  3.000
 ZHD  H262  C26  C25   112.27  3.000
 ZHD  H261  C26  C25   110.65  3.000
 ZHD  H263  C26  C25   111.68  3.000
 ZHD  H312  C31  H313  107.93  3.000
 ZHD  H312  C31  H311  108.05  3.000
 ZHD  H313  C31  H311  108.50  3.000
 ZHD  H312  C31  O30   112.94  3.000
 ZHD  H313  C31  O30   111.51  3.000
 ZHD  H311  C31  O30   107.78  3.000
 ZHD  H202  C20  H201  106.89  3.000
 ZHD  H202  C20  O21   104.92  3.000
 ZHD  H201  C20  O21   110.36  3.000
 ZHD  H202  C20  C19   109.60  3.000
 ZHD  H201  C20  C19   109.39  3.000
 ZHD  O21   C20  C19   115.29  3.000
 ZHD  H733  C73  H731  108.06  3.000
 ZHD  H733  C73  H732  108.33  3.000
 ZHD  H731  C73  H732  108.12  3.000
 ZHD  H733  C73  O72   112.30  3.000
 ZHD  H731  C73  O72   112.40  3.000
 ZHD  H732  C73  O72   107.49  3.000
 ZHD  H631  C63  H633  108.48  3.000
 ZHD  H631  C63  H632  109.11  3.000
 ZHD  H633  C63  H632  108.86  3.000
 ZHD  H631  C63  O62   111.38  3.000
 ZHD  H633  C63  O62   112.02  3.000
 ZHD  H632  C63  O62   106.92  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
 ZHD  Var_01  C37   C35  C34  C32   176.29   0.0  0
 ZHD  Var_02  C40   C38  C37  C35  -175.93   0.0  0
 ZHD  Var_03  C43   C41  C40  C38   168.80   0.0  0
 ZHD  Var_04  C60   C58  C57  C55   169.68   0.0  0
 ZHD  Var_05  C64   C61  C60  C58   169.64   0.0  0
 ZHD  Var_06  C67   C65  C64  C61   178.10   0.0  0
 ZHD  Var_07  C65   C67  O68  C27  -164.65  30.0  1
 ZHD  Var_08  C38   C37  C35  C34    47.45  30.0  1
 ZHD  Var_09  C41   C40  C38  C37   -49.91  30.0  1
 ZHD  Var_10  C61   C60  C58  C57  -173.82  30.0  1
 ZHD  Var_11  C65   C64  C61  C60  -170.83  30.0  1
 ZHD  Var_12  O68   C67  C65  C64    -9.44  30.0  1
 ZHD  Var_13  H341  C34  C35  C37     0.46   0.0  0
 ZHD  Var_14  H401  C40  C41  C43    -9.01   0.0  0
 ZHD  Var_15  H571  C57  C58  C60    -6.65   0.0  0
 ZHD  Var_16  H601  C60  C61  C64    -4.05   0.0  0
 ZHD  Var_17  H641  C64  C65  C67     0.70   0.0  0
 ZHD  Var_18  H361  C36  C35  C34    -8.28  30.0  3
 ZHD  Var_19  H391  C39  C38  C37    16.29  30.0  3
 ZHD  Var_20  H423  C42  C41  C40   -14.72  30.0  3
 ZHD  Var_21  H591  C59  C58  C57   119.42  30.0  3
 ZHD  Var_22  H662  C66  C65  C64   138.44  30.0  3
 ZHD  Var_23  C20   C19  C18  C17  -169.78  30.0  2
 ZHD  Var_24  H311  C31  O30  C29   179.92  30.0  3
 ZHD  Var_25  H632  C63  O62  C61   176.63  30.0  3
 ZHD  Var_26  H732  C73  O72  C71   178.42  30.0  3
 ZHD  Var_27  C19   C20  O21  C22   -60.79  30.0  3
 ZHD  Var_28  O21   C20  C19  C18    95.35  30.0  2
 ZHD  Var_29  H221  C22  O21  C20  -172.03  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
 ZHD  chir_01  C10  C11  O12  C09  negativ
 ZHD  chir_02  C13  O14  O12  C76  positiv
 ZHD  chir_03  C15  C74  C16  C17  negativ
 ZHD  chir_04  C17  O23  C18  C15  positiv
 ZHD  chir_05  C24  O23  C25  C71  negativ
 ZHD  chir_06  C02  O01  C03  C80  negativ
 ZHD  chir_07  C03  C06  C02  C05  negativ
 ZHD  chir_08  C07  O08  O79  C06  positiv
 ZHD  chir_09  C09  O08  C77  C10  negativ
 ZHD  chir_10  C25  C27  C26  C24  negativ
 ZHD  chir_11  C27  O68  C28  C25  negativ
 ZHD  chir_12  C29  O30  C28  C32  negativ
 ZHD  chir_13  C32  O33  C29  C34  negativ
 ZHD  chir_14  C43  O44  C55  C41  negativ
 ZHD  chir_15  C45  O44  O54  C46  positiv
 ZHD  chir_16  C46  O47  C45  C48  positiv
 ZHD  chir_17  C48  O49  C46  C50  negativ
 ZHD  chir_18  C50  O51  C48  C52  positiv
 ZHD  chir_19  C52  O54  C50  C53  positiv
 ZHD  chir_20  C55  C57  C43  C56  positiv
 ZHD  chir_21  C71  C24  C74  O72  negativ
 ZHD  chir_22  C74  O75  C71  C15  positiv
 ZHD  chir_23  C77  O78  C76  C09  negativ
 ZHD  chir_24  C80  O79  C02  C81  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
 ZHD  plan-1  C55   0.020
 ZHD  plan-1  C57   0.020
 ZHD  plan-1  C58   0.020
 ZHD  plan-1  C59   0.020
 ZHD  plan-1  C60   0.020
 ZHD  plan-1  H571  0.020
 ZHD  plan-2  C38   0.020
 ZHD  plan-2  C40   0.020
 ZHD  plan-2  C41   0.020
 ZHD  plan-2  C42   0.020
 ZHD  plan-2  C43   0.020
 ZHD  plan-2  H401  0.020
 ZHD  plan-3  C58   0.020
 ZHD  plan-3  C60   0.020
 ZHD  plan-3  C61   0.020
 ZHD  plan-3  C64   0.020
 ZHD  plan-3  O62   0.020
 ZHD  plan-3  H601  0.020
 ZHD  plan-4  C35   0.020
 ZHD  plan-4  C37   0.020
 ZHD  plan-4  C38   0.020
 ZHD  plan-4  C39   0.020
 ZHD  plan-4  C40   0.020
 ZHD  plan-4  H371  0.020
 ZHD  plan-5  C61   0.020
 ZHD  plan-5  C64   0.020
 ZHD  plan-5  C65   0.020
 ZHD  plan-5  C66   0.020
 ZHD  plan-5  C67   0.020
 ZHD  plan-5  H641  0.020
 ZHD  plan-6  C32   0.020
 ZHD  plan-6  C34   0.020
 ZHD  plan-6  C35   0.020
 ZHD  plan-6  C36   0.020
 ZHD  plan-6  C37   0.020
 ZHD  plan-6  H341  0.020
 ZHD  plan-7  C65   0.020
 ZHD  plan-7  C67   0.020
 ZHD  plan-7  O68   0.020
 ZHD  plan-7  O69   0.020

