# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 03:47:37 2020
#   Inital geometry file: a 323 line input string
#   Ligand name: (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@@H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4
#
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
 HZ1  HZ1  '(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate'  ligand  144  67  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HZ1
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
 HZ1  C1    C  CH1   0  -0.312   -4.9214   0.5895  -0.3721
 HZ1  O1    O  O2    0  -0.473   -7.3476   0.3839  -0.3278
 HZ1  C2    C  CH1   0   0.046   -6.2165   0.7774   0.4387
 HZ1  C3    C  CH1   0   0.028   -6.3011   2.2892   0.7658
 HZ1  O3    O  O2    0  -0.478   -6.1919   2.4992   2.1746
 HZ1  C4    C  CH1   0  -0.252   -5.0853   2.9354   0.0930
 HZ1  C5    C  CH1   0  -0.300   -4.0813   1.7690   0.1392
 HZ1  O5    O  O     0  -0.453   -2.3990   3.3566  -0.6545
 HZ1  C6    C  CR15  0   0.108   -2.6732   1.9602  -0.4279
 HZ1  O6    O  OH1   0  -0.649   -3.3205   1.5858  -2.6689
 HZ1  C7    C  CR5   0   0.139   -2.2993   1.2963  -1.7523
 HZ1  O7    O  O2    0  -0.468   -1.1588  -0.5299  -0.6393
 HZ1  C8    C  CH1   0  -0.037   -2.0862  -0.2210  -1.6723
 HZ1  C9    C  CH2   0  -0.465   -3.3457  -1.0618  -1.4735
 HZ1  C10   C  CT    0   0.263   -4.2749  -0.8082  -0.2733
 HZ1  O10   O  O     0  -0.454   -4.4002  -3.6682  -0.1801
 HZ1  C11   C  CR5   0   0.063   -1.0653   2.1478  -2.1504
 HZ1  O11   O  OH1   0  -0.652    0.0195   1.8072  -1.3170
 HZ1  C12   C  CR5   0   0.598   -1.5469   3.5183  -1.6637
 HZ1  O12   O  O     0  -0.417   -1.1959   4.6013  -2.0397
 HZ1  C13   C  C     0   0.622   -8.2280  -0.4746   0.1865
 HZ1  C14   C  CH2   0  -0.598   -9.3342  -0.7607  -0.7930
 HZ1  C15   C  CH2   0  -0.420  -10.3304  -1.7964  -0.3005
 HZ1  C16   C  CH2   0  -0.415  -11.4747  -2.0055  -1.2847
 HZ1  C17   C  CH2   0  -0.412  -12.4761  -3.0487  -0.8076
 HZ1  C18   C  CH2   0  -0.406  -13.6412  -3.2483  -1.7690
 HZ1  C19   C  CH2   0  -0.419  -14.6483  -4.2848  -1.2873
 HZ1  C20   C  CH3   0  -0.661  -15.8143  -4.4672  -2.2497
 HZ1  C21   C  C     0   0.566   -7.2876   2.3560   2.9228
 HZ1  C22   C  C     0  -0.058   -6.9962   2.5863   4.3563
 HZ1  C23   C  CH3   0  -0.701   -5.6260   3.0761   4.7344
 HZ1  C24   C  C1    0  -0.212   -7.9298   2.3501   5.2896
 HZ1  C25   C  CH3   0  -0.702   -9.3272   1.8442   5.1343
 HZ1  C26   C  CH3   0  -0.671   -5.4869   3.4576  -1.2835
 HZ1  C27   C  C     0   0.636    0.0498  -1.0027  -0.9518
 HZ1  C28   C  CH2   0  -0.594    0.9114  -1.1307   0.2721
 HZ1  C29   C  CH2   0  -0.416    2.2022  -1.8913   0.0179
 HZ1  C30   C  CH2   0  -0.507    3.0743  -1.9814   1.2709
 HZ1  C31   C  CH3   0  -0.704   -3.6275  -1.0509   1.0844
 HZ1  C33   C  CH3   0  -0.777   -6.7451  -3.5947  -0.6600
 HZ1  C34   C  CH3   0  -0.720   -0.6807   2.1125  -3.6129
 HZ1  C40   C  CH3   0  -0.673   18.7630   1.1378   0.8061
 HZ1  C41   C  CT    0   0.191   17.8940   2.3044   0.3511
 HZ1  C42   C  CH3   0  -0.669   17.8171   3.3998   1.4079
 HZ1  C43   C  CH3   0  -0.659   18.4471   2.8813  -0.9468
 HZ1  O44   O  O2    0  -0.507   16.5705   1.8512  -0.0326
 HZ1  C45   C  C     0   0.758   15.7340   1.2573   0.8218
 HZ1  O46   O  O     0  -0.525   15.9449   1.0631   2.0038
 HZ1  N47   N  NH1   0  -0.667   14.5969   0.9018   0.1969
 HZ1  C48   C  CH2   0  -0.230   13.5414   0.1810   0.8756
 HZ1  C49   C  CH2   0  -0.472   12.3506  -0.0141  -0.0483
 HZ1  C50   C  CH2   0  -0.418   11.2235  -0.7818   0.6298
 HZ1  C51   C  CH2   0  -0.418   10.0368  -1.0245  -0.2930
 HZ1  C52   C  CH2   0  -0.412    8.9036  -1.7870   0.3820
 HZ1  C54   C  CR6   0   0.068    6.5998  -2.8026   0.0652
 HZ1  C55   C  CR16  0  -0.369    5.4325  -2.1254   0.3953
 HZ1  C56   C  CR6   0   0.132    4.3432  -2.7437   1.0070
 HZ1  C57   C  CR16  0  -0.324    4.4502  -4.0976   1.2974
 HZ1  C58   C  CR16  0  -0.361    5.6019  -4.8062   0.9826
 HZ1  C59   C  CR6   0   0.289    6.6718  -4.1684   0.3654
 HZ1  O60   O  OH1   0  -0.631    7.8058  -4.8262   0.0333
 HZ1  H1    H  HCH1  0   0.283   -5.1628   0.7544  -1.4236
 HZ1  H2    H  HCH1  0   0.268   -6.1789   0.2016   1.3655
 HZ1  H3    H  HCH1  0   0.271   -7.2379   2.7172   0.4022
 HZ1  H6    H  HCR5  0   0.284   -1.9640   1.6204   0.3293
 HZ1  HO6   H  HOH1  0   0.465   -3.1212   1.1872  -3.5239
 HZ1  H8    H  HCH1  0   0.281   -1.6776  -0.5384  -2.6376
 HZ1  H9    H  HCH2  0   0.259   -3.9470  -0.9772  -2.3812
 HZ1  H9A   H  HCH2  0   0.276   -2.9967  -2.0945  -1.4403
 HZ1  HO11  H  HOH1  0   0.467    0.8044   2.2792  -1.6182
 HZ1  H14   H  HCH2  0   0.277   -9.8433   0.1838  -1.0134
 HZ1  H14A  H  HCH2  0   0.268   -8.8853  -1.0756  -1.7406
 HZ1  H15   H  HCH2  0   0.224   -9.8217  -2.7499  -0.1311
 HZ1  H15A  H  HCH2  0   0.226  -10.7368  -1.4886   0.6663
 HZ1  H16   H  HCH2  0   0.212  -11.9911  -1.0536  -1.4503
 HZ1  H16A  H  HCH2  0   0.212  -11.0718  -2.3057  -2.2583
 HZ1  H17   H  HCH2  0   0.209  -11.9608  -4.0037  -0.6563
 HZ1  H17A  H  HCH2  0   0.208  -12.8644  -2.7554   0.1742
 HZ1  H18   H  HCH2  0   0.206  -14.1525  -2.2913  -1.9222
 HZ1  H18A  H  HCH2  0   0.206  -13.2562  -3.5458  -2.7510
 HZ1  H19   H  HCH2  0   0.210  -14.1394  -5.2423  -1.1389
 HZ1  H19A  H  HCH2  0   0.210  -15.0291  -3.9894  -0.3045
 HZ1  H20   H  HCH3  0   0.225  -16.5334  -5.1977  -1.8771
 HZ1  H20A  H  HCH3  0   0.215  -16.3476  -3.5266  -2.4011
 HZ1  H20B  H  HCH3  0   0.215  -15.4707  -4.8107  -3.2272
 HZ1  H23   H  HCH3  0   0.241   -5.3738   4.0135   4.2366
 HZ1  H23A  H  HCH3  0   0.239   -5.5688   3.2446   5.8088
 HZ1  H23B  H  HCH3  0   0.242   -4.8503   2.3550   4.4712
 HZ1  H24   H  H     0   0.256   -7.6271   2.5545   6.3120
 HZ1  H25   H  HCH3  0   0.251   -9.9804   2.6105   4.7123
 HZ1  H25A  H  HCH3  0   0.250   -9.3905   0.9798   4.4760
 HZ1  H25B  H  HCH3  0   0.239   -9.7323   1.5692   6.1060
 HZ1  H26   H  HCH3  0   0.237   -6.2233   4.2525  -1.1586
 HZ1  H26A  H  HCH3  0   0.246   -4.6442   3.8714  -1.8292
 HZ1  H26B  H  HCH3  0   0.227   -5.9452   2.6931  -1.9103
 HZ1  H28   H  HCH2  0   0.277    1.1243  -0.1161   0.6261
 HZ1  H28A  H  HCH2  0   0.271    0.3282  -1.6047   1.0667
 HZ1  H29   H  HCH2  0   0.234    1.9748  -2.9013  -0.3324
 HZ1  H29A  H  HCH2  0   0.234    2.7708  -1.4065  -0.7790
 HZ1  H30   H  HCH2  0   0.237    3.3091  -0.9722   1.6222
 HZ1  H30A  H  HCH2  0   0.238    2.5103  -2.4655   2.0729
 HZ1  H31   H  HCH3  0   0.244   -4.3674  -1.0041   1.8848
 HZ1  H31A  H  HCH3  0   0.264   -3.1304  -2.0151   1.1312
 HZ1  H31B  H  HCH3  0   0.247   -2.8757  -0.2942   1.2951
 HZ1  H33   H  HCH3  0   0.263   -7.2194  -3.1309  -1.5245
 HZ1  H33A  H  HCH3  0   0.268   -6.6687  -4.6660  -0.8241
 HZ1  H33B  H  HCH3  0   0.273   -7.3911  -3.4225   0.2022
 HZ1  H34   H  HCH3  0   0.248   -1.4753   2.4605  -4.2700
 HZ1  H34A  H  HCH3  0   0.263    0.1757   2.7649  -3.7897
 HZ1  H34B  H  HCH3  0   0.261   -0.3957   1.1012  -3.9060
 HZ1  H40   H  HCH3  0   0.245   18.4341   0.7149   1.7531
 HZ1  H40A  H  HCH3  0   0.234   18.7787   0.3445   0.0567
 HZ1  H40B  H  HCH3  0   0.233   19.7883   1.4864   0.9363
 HZ1  H42   H  HCH3  0   0.232   18.8109   3.8240   1.5571
 HZ1  H42A  H  HCH3  0   0.233   17.1608   4.2096   1.0841
 HZ1  H42B  H  HCH3  0   0.246   17.4660   3.0284   2.3674
 HZ1  H43   H  HCH3  0   0.237   18.4823   2.1273  -1.7345
 HZ1  H43A  H  HCH3  0   0.236   17.8425   3.7192  -1.2975
 HZ1  H43B  H  HCH3  0   0.230   19.4618   3.2463  -0.7889
 HZ1  HN47  H  HNH1  0   0.395   14.5272   1.0321  -0.7996
 HZ1  H48   H  HCH2  0   0.224   13.9005  -0.7949   1.2186
 HZ1  H48A  H  HCH2  0   0.229   13.2286   0.7339   1.7651
 HZ1  H49   H  HCH2  0   0.230   11.9831   0.9609  -0.3830
 HZ1  H49A  H  HCH2  0   0.227   12.6688  -0.5547  -0.9459
 HZ1  H50   H  HCH2  0   0.216   11.6035  -1.7439   0.9897
 HZ1  H50A  H  HCH2  0   0.216   10.8926  -0.2330   1.5179
 HZ1  H51   H  HCH2  0   0.213    9.6599  -0.0655  -0.6649
 HZ1  H51A  H  HCH2  0   0.212   10.3721  -1.5814  -1.1749
 HZ1  H52   H  HCH2  0   0.223    9.2906  -2.7223   0.7948
 HZ1  H52A  H  HCH2  0   0.217    8.5269  -1.2074   1.2307
 HZ1  H53   H  HCH2  0   0.235    7.3865  -1.1381  -0.9922
 HZ1  H53A  H  HCH2  0   0.233    8.1302  -2.6589  -1.4289
 HZ1  H55   H  HCR6  0   0.235    5.3700  -1.0680   0.1551
 HZ1  H57   H  HCR6  0   0.245    3.6261  -4.6156   1.7739
 HZ1  H58   H  HCR6  0   0.262    5.6635  -5.8637   1.2173
 HZ1  HO60  H  HOH1  0   0.471    7.7356  -5.7545   0.2807
 HZ1  H4    H  HCH1  0   0.263   -4.7314   3.7765   0.6924
 HZ1  H5    H  HCH1  0   0.268   -3.9248   1.5977   1.2103
 HZ1  O9    O  O2    0  -0.486   -5.4240  -1.6824  -0.4582
 HZ1  C32   C  C     0   0.582   -5.3846  -3.0098  -0.4065
 HZ1  O2    O  O     0  -0.448   -8.1409  -0.9535   1.2872
 HZ1  O4    O  O     0  -0.442   -8.3666   2.0806   2.4544
 HZ1  O8    O  O     0  -0.446    0.3862  -1.2955  -2.0698
 HZ1  C53   C  CH2   0  -0.494    7.7512  -2.0828  -0.5796

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
 HZ1  C1   C2    single    1.539  0.020  1.539
 HZ1  C1   C5    single    1.536  0.020  1.536
 HZ1  C1   C10   single    1.543  0.020  1.543
 HZ1  O1   C2    single    1.422  0.020  1.422
 HZ1  O1   C13   single    1.333  0.020  1.333
 HZ1  C2   C3    single    1.549  0.020  1.549
 HZ1  O2   C13   double    1.204  0.020  1.204
 HZ1  C3   O3    single    1.429  0.020  1.429
 HZ1  C3   C4    single    1.532  0.020  1.532
 HZ1  O3   C21   single    1.334  0.020  1.334
 HZ1  C4   C5    single    1.540  0.020  1.540
 HZ1  C4   C26   single    1.526  0.020  1.526
 HZ1  O4   C21   double    1.208  0.020  1.208
 HZ1  C5   C6    single    1.530  0.020  1.530
 HZ1  O5   C6    single    1.441  0.020  1.441
 HZ1  O5   C12   single    1.331  0.020  1.331
 HZ1  C6   C7    single    1.528  0.020  1.528
 HZ1  O6   C7    single    1.402  0.020  1.402
 HZ1  C7   C8    single    1.534  0.020  1.534
 HZ1  C7   C11   single    1.551  0.020  1.551
 HZ1  O7   C8    single    1.422  0.020  1.422
 HZ1  O7   C27   single    1.335  0.020  1.335
 HZ1  C8   C9    single    1.527  0.020  1.527
 HZ1  O8   C27   double    1.204  0.020  1.204
 HZ1  C9   C10   single    1.539  0.020  1.539
 HZ1  O9   C10   single    1.456  0.020  1.456
 HZ1  O9   C32   single    1.329  0.020  1.329
 HZ1  C10  C31   single    1.524  0.020  1.524
 HZ1  O10  C32   double    1.206  0.020  1.206
 HZ1  C11  O11   single    1.410  0.020  1.410
 HZ1  C11  C12   single    1.532  0.020  1.532
 HZ1  C11  C34   single    1.513  0.020  1.513
 HZ1  C12  O12   double    1.199  0.020  1.199
 HZ1  C13  C14   single    1.505  0.020  1.505
 HZ1  C14  C15   single    1.519  0.020  1.519
 HZ1  C15  C16   single    1.524  0.020  1.524
 HZ1  C16  C17   single    1.523  0.020  1.523
 HZ1  C17  C18   single    1.524  0.020  1.524
 HZ1  C18  C19   single    1.523  0.020  1.523
 HZ1  C19  C20   single    1.523  0.020  1.523
 HZ1  C21  C22   single    1.481  0.020  1.481
 HZ1  C22  C23   single    1.503  0.020  1.503
 HZ1  C22  C24   double    1.341  0.020  1.341
 HZ1  C24  C25   single    1.494  0.020  1.494
 HZ1  C27  C28   single    1.502  0.020  1.502
 HZ1  C28  C29   single    1.520  0.020  1.520
 HZ1  C29  C30   single    1.529  0.020  1.529
 HZ1  C30  C56   single    1.504  0.020  1.504
 HZ1  C32  C33   single    1.502  0.020  1.502
 HZ1  C40  C41   single    1.524  0.020  1.524
 HZ1  C41  C42   single    1.524  0.020  1.524
 HZ1  C41  C43   single    1.524  0.020  1.524
 HZ1  C41  O44   single    1.451  0.020  1.451
 HZ1  O44  C45   single    1.335  0.020  1.335
 HZ1  C45  O46   double    1.216  0.020  1.216
 HZ1  C45  N47   single    1.345  0.020  1.345
 HZ1  N47  C48   single    1.447  0.020  1.447
 HZ1  C48  C49   single    1.520  0.020  1.520
 HZ1  C49  C50   single    1.523  0.020  1.523
 HZ1  C50  C51   single    1.523  0.020  1.523
 HZ1  C51  C52   single    1.523  0.020  1.523
 HZ1  C52  C53   single    1.530  0.020  1.530
 HZ1  C53  C54   single    1.503  0.020  1.503
 HZ1  C54  C55   aromatic  1.389  0.020  1.389
 HZ1  C54  C59   aromatic  1.400  0.020  1.400
 HZ1  C55  C56   aromatic  1.394  0.020  1.394
 HZ1  C56  C57   aromatic  1.389  0.020  1.389
 HZ1  C57  C58   aromatic  1.388  0.020  1.388
 HZ1  C58  C59   aromatic  1.390  0.020  1.390
 HZ1  C59  O60   single    1.352  0.020  1.352
 HZ1  C1   H1    single    0.970  0.020  1.090
 HZ1  C2   H2    single    0.970  0.020  1.090
 HZ1  C3   H3    single    0.970  0.020  1.090
 HZ1  C6   H6    single    0.970  0.020  1.090
 HZ1  O6   HO6   single    0.850  0.020  0.980
 HZ1  C8   H8    single    0.970  0.020  1.090
 HZ1  C9   H9    single    0.970  0.020  1.090
 HZ1  C9   H9A   single    0.970  0.020  1.090
 HZ1  O11  HO11  single    0.850  0.020  0.980
 HZ1  C14  H14   single    0.970  0.020  1.090
 HZ1  C14  H14A  single    0.970  0.020  1.090
 HZ1  C15  H15   single    0.970  0.020  1.090
 HZ1  C15  H15A  single    0.970  0.020  1.090
 HZ1  C16  H16   single    0.970  0.020  1.090
 HZ1  C16  H16A  single    0.970  0.020  1.090
 HZ1  C17  H17   single    0.970  0.020  1.090
 HZ1  C17  H17A  single    0.970  0.020  1.090
 HZ1  C18  H18   single    0.970  0.020  1.090
 HZ1  C18  H18A  single    0.970  0.020  1.090
 HZ1  C19  H19   single    0.970  0.020  1.090
 HZ1  C19  H19A  single    0.970  0.020  1.090
 HZ1  C20  H20   single    0.970  0.020  1.090
 HZ1  C20  H20A  single    0.970  0.020  1.090
 HZ1  C20  H20B  single    0.970  0.020  1.090
 HZ1  C23  H23   single    0.970  0.020  1.090
 HZ1  C23  H23A  single    0.970  0.020  1.090
 HZ1  C23  H23B  single    0.970  0.020  1.090
 HZ1  C24  H24   single    0.930  0.020  1.080
 HZ1  C25  H25   single    0.970  0.020  1.090
 HZ1  C25  H25A  single    0.970  0.020  1.090
 HZ1  C25  H25B  single    0.970  0.020  1.090
 HZ1  C26  H26   single    0.970  0.020  1.090
 HZ1  C26  H26A  single    0.970  0.020  1.090
 HZ1  C26  H26B  single    0.970  0.020  1.090
 HZ1  C28  H28   single    0.970  0.020  1.090
 HZ1  C28  H28A  single    0.970  0.020  1.090
 HZ1  C29  H29   single    0.970  0.020  1.090
 HZ1  C29  H29A  single    0.970  0.020  1.090
 HZ1  C30  H30   single    0.970  0.020  1.090
 HZ1  C30  H30A  single    0.970  0.020  1.090
 HZ1  C31  H31   single    0.970  0.020  1.090
 HZ1  C31  H31A  single    0.970  0.020  1.090
 HZ1  C31  H31B  single    0.970  0.020  1.090
 HZ1  C33  H33   single    0.970  0.020  1.090
 HZ1  C33  H33A  single    0.970  0.020  1.090
 HZ1  C33  H33B  single    0.970  0.020  1.090
 HZ1  C34  H34   single    0.970  0.020  1.090
 HZ1  C34  H34A  single    0.970  0.020  1.090
 HZ1  C34  H34B  single    0.970  0.020  1.090
 HZ1  C40  H40   single    0.970  0.020  1.090
 HZ1  C40  H40A  single    0.970  0.020  1.090
 HZ1  C40  H40B  single    0.970  0.020  1.090
 HZ1  C42  H42   single    0.970  0.020  1.090
 HZ1  C42  H42A  single    0.970  0.020  1.090
 HZ1  C42  H42B  single    0.970  0.020  1.090
 HZ1  C43  H43   single    0.970  0.020  1.090
 HZ1  C43  H43A  single    0.970  0.020  1.090
 HZ1  C43  H43B  single    0.970  0.020  1.090
 HZ1  N47  HN47  single    0.860  0.020  1.020
 HZ1  C48  H48   single    0.970  0.020  1.090
 HZ1  C48  H48A  single    0.970  0.020  1.090
 HZ1  C49  H49   single    0.970  0.020  1.090
 HZ1  C49  H49A  single    0.970  0.020  1.090
 HZ1  C50  H50   single    0.970  0.020  1.090
 HZ1  C50  H50A  single    0.970  0.020  1.090
 HZ1  C51  H51   single    0.970  0.020  1.090
 HZ1  C51  H51A  single    0.970  0.020  1.090
 HZ1  C52  H52   single    0.970  0.020  1.090
 HZ1  C52  H52A  single    0.970  0.020  1.090
 HZ1  C53  H53   single    0.970  0.020  1.090
 HZ1  C53  H53A  single    0.970  0.020  1.090
 HZ1  C55  H55   single    0.930  0.020  1.080
 HZ1  C57  H57   single    0.930  0.020  1.080
 HZ1  C58  H58   single    0.930  0.020  1.080
 HZ1  O60  HO60  single    0.850  0.020  0.980
 HZ1  C4   H4    single    0.970  0.020  1.090
 HZ1  C5   H5    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
 HZ1  H1    C1   C10   106.93  3.000
 HZ1  H1    C1   C5    109.01  3.000
 HZ1  C10   C1   C5    116.43  3.000
 HZ1  H1    C1   C2    107.63  3.000
 HZ1  C10   C1   C2    115.42  3.000
 HZ1  C5    C1   C2    101.02  3.000
 HZ1  C13   O1   C2    119.71  3.000
 HZ1  H2    C2   C3    109.71  3.000
 HZ1  H2    C2   O1    109.82  3.000
 HZ1  C3    C2   O1    109.91  3.000
 HZ1  H2    C2   C1    110.72  3.000
 HZ1  C3    C2   C1    106.04  3.000
 HZ1  O1    C2   C1    110.58  3.000
 HZ1  H3    C3   C4    111.65  3.000
 HZ1  H3    C3   O3    109.65  3.000
 HZ1  C4    C3   O3    108.08  3.000
 HZ1  H3    C3   C2    111.04  3.000
 HZ1  C4    C3   C2    105.99  3.000
 HZ1  O3    C3   C2    110.34  3.000
 HZ1  C21   O3   C3    118.32  3.000
 HZ1  H4    C4   C26   108.48  3.000
 HZ1  H4    C4   C5    110.84  3.000
 HZ1  C26   C4   C5    117.25  3.000
 HZ1  H4    C4   C3    109.94  3.000
 HZ1  C26   C4   C3    109.36  3.000
 HZ1  C5    C4   C3    100.64  3.000
 HZ1  H5    C5   C6    104.50  3.000
 HZ1  H5    C5   C4    103.94  3.000
 HZ1  C6    C5   C4    119.62  3.000
 HZ1  H5    C5   C1    106.47  3.000
 HZ1  C6    C5   C1    118.43  3.000
 HZ1  C4    C5   C1    102.42  3.000
 HZ1  C12   O5   C6    111.03  3.000
 HZ1  H6    C6   C7    107.88  3.000
 HZ1  H6    C6   O5    106.69  3.000
 HZ1  C7    C6   O5    103.78  3.000
 HZ1  H6    C6   C5    107.57  3.000
 HZ1  C7    C6   C5    119.48  3.000
 HZ1  O5    C6   C5    110.76  3.000
 HZ1  HO6   O6   C7    110.10  3.000
 HZ1  C11   C7   C8    116.47  3.000
 HZ1  C11   C7   O6    107.35  3.000
 HZ1  C8    C7   O6    109.84  3.000
 HZ1  C11   C7   C6    100.29  3.000
 HZ1  C8    C7   C6    114.74  3.000
 HZ1  O6    C7   C6    107.38  3.000
 HZ1  C27   O7   C8    119.82  3.000
 HZ1  H8    C8   C9    105.24  3.000
 HZ1  H8    C8   O7    109.51  3.000
 HZ1  C9    C8   O7    108.88  3.000
 HZ1  H8    C8   C7    107.00  3.000
 HZ1  C9    C8   C7    115.89  3.000
 HZ1  O7    C8   C7    110.08  3.000
 HZ1  H9A   C9   H9    105.95  3.000
 HZ1  H9A   C9   C10   109.00  3.000
 HZ1  H9    C9   C10   107.64  3.000
 HZ1  H9A   C9   C8    105.15  3.000
 HZ1  H9    C9   C8    107.65  3.000
 HZ1  C10   C9   C8    120.58  3.000
 HZ1  C31   C10  O9    110.67  3.000
 HZ1  C31   C10  C9    114.34  3.000
 HZ1  O9    C10  C9    106.17  3.000
 HZ1  C31   C10  C1    112.30  3.000
 HZ1  O9    C10  C1    101.84  3.000
 HZ1  C9    C10  C1    110.63  3.000
 HZ1  C34   C11  C12   114.08  3.000
 HZ1  C34   C11  O11   111.73  3.000
 HZ1  C12   C11  O11   105.68  3.000
 HZ1  C34   C11  C7    115.95  3.000
 HZ1  C12   C11  C7     99.18  3.000
 HZ1  O11   C11  C7    109.14  3.000
 HZ1  HO11  O11  C11   108.87  3.000
 HZ1  O12   C12  C11   128.05  3.000
 HZ1  O12   C12  O5    122.35  3.000
 HZ1  C11   C12  O5    109.48  3.000
 HZ1  C14   C13  O2    124.94  3.000
 HZ1  C14   C13  O1    110.90  3.000
 HZ1  O2    C13  O1    124.15  3.000
 HZ1  H14A  C14  H14   105.34  3.000
 HZ1  H14A  C14  C15   110.69  3.000
 HZ1  H14   C14  C15   110.38  3.000
 HZ1  H14A  C14  C13   108.46  3.000
 HZ1  H14   C14  C13   107.98  3.000
 HZ1  C15   C14  C13   113.61  3.000
 HZ1  H15A  C15  H15   106.35  3.000
 HZ1  H15A  C15  C16   109.32  3.000
 HZ1  H15   C15  C16   109.25  3.000
 HZ1  H15A  C15  C14   109.79  3.000
 HZ1  H15   C15  C14   109.85  3.000
 HZ1  C16   C15  C14   112.12  3.000
 HZ1  H16A  C16  H16   106.09  3.000
 HZ1  H16A  C16  C17   109.42  3.000
 HZ1  H16   C16  C17   109.43  3.000
 HZ1  H16A  C16  C15   109.60  3.000
 HZ1  H16   C16  C15   109.41  3.000
 HZ1  C17   C16  C15   112.67  3.000
 HZ1  H17A  C17  H17   106.04  3.000
 HZ1  H17A  C17  C18   109.23  3.000
 HZ1  H17   C17  C18   109.42  3.000
 HZ1  H17A  C17  C16   109.30  3.000
 HZ1  H17   C17  C16   109.33  3.000
 HZ1  C18   C17  C16   113.26  3.000
 HZ1  H18A  C18  H18   106.00  3.000
 HZ1  H18A  C18  C19   109.32  3.000
 HZ1  H18   C18  C19   109.26  3.000
 HZ1  H18A  C18  C17   109.41  3.000
 HZ1  H18   C18  C17   109.31  3.000
 HZ1  C19   C18  C17   113.28  3.000
 HZ1  H19A  C19  H19   106.03  3.000
 HZ1  H19A  C19  C20   109.48  3.000
 HZ1  H19   C19  C20   109.69  3.000
 HZ1  H19A  C19  C18   109.28  3.000
 HZ1  H19   C19  C18   109.31  3.000
 HZ1  C20   C19  C18   112.82  3.000
 HZ1  H20B  C20  H20A  107.50  3.000
 HZ1  H20B  C20  H20   107.62  3.000
 HZ1  H20A  C20  H20   107.60  3.000
 HZ1  H20B  C20  C19   111.26  3.000
 HZ1  H20A  C20  C19   111.01  3.000
 HZ1  H20   C20  C19   111.66  3.000
 HZ1  C22   C21  O4    125.91  3.000
 HZ1  C22   C21  O3    111.38  3.000
 HZ1  O4    C21  O3    122.71  3.000
 HZ1  C24   C22  C23   121.12  3.000
 HZ1  C24   C22  C21   120.62  3.000
 HZ1  C23   C22  C21   118.26  3.000
 HZ1  H23B  C23  H23A  107.63  3.000
 HZ1  H23B  C23  H23   107.06  3.000
 HZ1  H23A  C23  H23   107.77  3.000
 HZ1  H23B  C23  C22   111.83  3.000
 HZ1  H23A  C23  C22   110.27  3.000
 HZ1  H23   C23  C22   112.08  3.000
 HZ1  H24   C24  C25   114.98  3.000
 HZ1  H24   C24  C22   115.35  3.000
 HZ1  C25   C24  C22   129.67  3.000
 HZ1  H25B  C25  H25A  108.53  3.000
 HZ1  H25B  C25  H25   107.45  3.000
 HZ1  H25A  C25  H25   106.79  3.000
 HZ1  H25B  C25  C24   109.93  3.000
 HZ1  H25A  C25  C24   112.71  3.000
 HZ1  H25   C25  C24   111.23  3.000
 HZ1  H26B  C26  H26A  107.74  3.000
 HZ1  H26B  C26  H26   107.05  3.000
 HZ1  H26A  C26  H26   107.68  3.000
 HZ1  H26B  C26  C4    112.92  3.000
 HZ1  H26A  C26  C4    112.30  3.000
 HZ1  H26   C26  C4    108.89  3.000
 HZ1  C28   C27  O8    125.15  3.000
 HZ1  C28   C27  O7    111.02  3.000
 HZ1  O8    C27  O7    123.82  3.000
 HZ1  H28A  C28  H28   105.68  3.000
 HZ1  H28A  C28  C29   110.95  3.000
 HZ1  H28   C28  C29   110.64  3.000
 HZ1  H28A  C28  C27   108.84  3.000
 HZ1  H28   C28  C27   107.21  3.000
 HZ1  C29   C28  C27   113.18  3.000
 HZ1  H29A  C29  H29   106.53  3.000
 HZ1  H29A  C29  C30   109.08  3.000
 HZ1  H29   C29  C30   109.08  3.000
 HZ1  H29A  C29  C28   110.00  3.000
 HZ1  H29   C29  C28   109.84  3.000
 HZ1  C30   C29  C28   112.14  3.000
 HZ1  H30A  C30  H30   106.48  3.000
 HZ1  H30A  C30  C56   109.85  3.000
 HZ1  H30   C30  C56   110.06  3.000
 HZ1  H30A  C30  C29   109.44  3.000
 HZ1  H30   C30  C29   109.34  3.000
 HZ1  C56   C30  C29   111.55  3.000
 HZ1  H31B  C31  H31A  107.04  3.000
 HZ1  H31B  C31  H31   107.27  3.000
 HZ1  H31A  C31  H31   108.48  3.000
 HZ1  H31B  C31  C10   110.83  3.000
 HZ1  H31A  C31  C10   111.99  3.000
 HZ1  H31   C31  C10   111.02  3.000
 HZ1  H33B  C33  H33A  108.46  3.000
 HZ1  H33B  C33  H33   107.58  3.000
 HZ1  H33A  C33  H33   109.29  3.000
 HZ1  H33B  C33  C32   109.97  3.000
 HZ1  H33A  C33  C32   110.23  3.000
 HZ1  H33   C33  C32   111.24  3.000
 HZ1  H34B  C34  H34A  107.80  3.000
 HZ1  H34B  C34  H34   108.96  3.000
 HZ1  H34A  C34  H34   106.50  3.000
 HZ1  H34B  C34  C11   110.36  3.000
 HZ1  H34A  C34  C11   110.02  3.000
 HZ1  H34   C34  C11   113.00  3.000
 HZ1  H40B  C40  H40A  107.50  3.000
 HZ1  H40B  C40  H40   107.73  3.000
 HZ1  H40A  C40  H40   108.64  3.000
 HZ1  H40B  C40  C41   109.08  3.000
 HZ1  H40A  C40  C41   111.07  3.000
 HZ1  H40   C40  C41   112.64  3.000
 HZ1  O44   C41  C43   102.95  3.000
 HZ1  O44   C41  C42   111.22  3.000
 HZ1  C43   C41  C42   109.67  3.000
 HZ1  O44   C41  C40   111.10  3.000
 HZ1  C43   C41  C40   109.70  3.000
 HZ1  C42   C41  C40   111.83  3.000
 HZ1  H42B  C42  H42A  108.72  3.000
 HZ1  H42B  C42  H42   107.84  3.000
 HZ1  H42A  C42  H42   107.46  3.000
 HZ1  H42B  C42  C41   112.50  3.000
 HZ1  H42A  C42  C41   110.97  3.000
 HZ1  H42   C42  C41   109.17  3.000
 HZ1  H43B  C43  H43A  107.78  3.000
 HZ1  H43B  C43  H43   107.82  3.000
 HZ1  H43A  C43  H43   108.45  3.000
 HZ1  H43B  C43  C41   109.95  3.000
 HZ1  H43A  C43  C41   111.30  3.000
 HZ1  H43   C43  C41   111.40  3.000
 HZ1  C45   O44  C41   122.78  3.000
 HZ1  N47   C45  O46   123.77  3.000
 HZ1  N47   C45  O44   110.48  3.000
 HZ1  O46   C45  O44   125.75  3.000
 HZ1  HN47  N47  C48   118.54  3.000
 HZ1  HN47  N47  C45   118.94  3.000
 HZ1  C48   N47  C45   122.02  3.000
 HZ1  H48A  C48  H48   106.84  3.000
 HZ1  H48A  C48  C49   109.60  3.000
 HZ1  H48   C48  C49   109.45  3.000
 HZ1  H48A  C48  N47   109.78  3.000
 HZ1  H48   C48  N47   110.58  3.000
 HZ1  C49   C48  N47   110.51  3.000
 HZ1  H49A  C49  H49   106.66  3.000
 HZ1  H49A  C49  C50   109.34  3.000
 HZ1  H49   C49  C50   109.68  3.000
 HZ1  H49A  C49  C48   109.52  3.000
 HZ1  H49   C49  C48   109.55  3.000
 HZ1  C50   C49  C48   111.95  3.000
 HZ1  H50A  C50  H50   106.17  3.000
 HZ1  H50A  C50  C51   109.62  3.000
 HZ1  H50   C50  C51   109.24  3.000
 HZ1  H50A  C50  C49   109.40  3.000
 HZ1  H50   C50  C49   109.41  3.000
 HZ1  C51   C50  C49   112.78  3.000
 HZ1  H51A  C51  H51   106.08  3.000
 HZ1  H51A  C51  C52   109.26  3.000
 HZ1  H51   C51  C52   109.43  3.000
 HZ1  H51A  C51  C50   109.29  3.000
 HZ1  H51   C51  C50   109.53  3.000
 HZ1  C52   C51  C50   113.02  3.000
 HZ1  H52A  C52  H52   106.39  3.000
 HZ1  H52A  C52  C53   109.30  3.000
 HZ1  H52   C52  C53   109.79  3.000
 HZ1  H52A  C52  C51   109.54  3.000
 HZ1  H52   C52  C51   109.40  3.000
 HZ1  C53   C52  C51   112.25  3.000
 HZ1  C59   C54  C55   117.89  3.000
 HZ1  C59   C54  C53   121.31  3.000
 HZ1  C55   C54  C53   120.80  3.000
 HZ1  H55   C55  C56   118.94  3.000
 HZ1  H55   C55  C54   118.06  3.000
 HZ1  C56   C55  C54   123.00  3.000
 HZ1  C57   C56  C55   117.64  3.000
 HZ1  C57   C56  C30   121.51  3.000
 HZ1  C55   C56  C30   120.77  3.000
 HZ1  H57   C57  C58   119.11  3.000
 HZ1  H57   C57  C56   119.95  3.000
 HZ1  C58   C57  C56   120.94  3.000
 HZ1  H58   C58  C59   119.97  3.000
 HZ1  H58   C58  C57   119.71  3.000
 HZ1  C59   C58  C57   120.32  3.000
 HZ1  O60   C59  C58   122.09  3.000
 HZ1  O60   C59  C54   117.71  3.000
 HZ1  C58   C59  C54   120.21  3.000
 HZ1  HO60  O60  C59   110.16  3.000
 HZ1  C32   O9   C10   124.86  3.000
 HZ1  C33   C32  O10   123.95  3.000
 HZ1  C33   C32  O9    110.82  3.000
 HZ1  O10   C32  O9    125.23  3.000
 HZ1  H53A  C53  H53   106.12  3.000
 HZ1  H53A  C53  C54   110.25  3.000
 HZ1  H53   C53  C54   108.66  3.000
 HZ1  H53A  C53  C52   109.20  3.000
 HZ1  H53   C53  C52   108.75  3.000
 HZ1  C54   C53  C52   113.58  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
 HZ1  CONST_01  C57  C56  C55  C54     0.00   0.0  0
 HZ1  CONST_02  C57  C58  C59  C54     0.00   0.0  0
 HZ1  CONST_03  C58  C59  C54  C55     0.00   0.0  0
 HZ1  CONST_04  C58  C57  C56  C55     0.00   0.0  0
 HZ1  CONST_05  C59  C54  C55  C56     0.00   0.0  0
 HZ1  CONST_06  C59  C58  C57  C56     0.00   0.0  0
 HZ1  CONST_07  C54  C55  C56  C30   180.00   0.0  0
 HZ1  CONST_08  C58  C57  C56  C30   180.00   0.0  0
 HZ1  CONST_09  C56  C55  C54  C53   180.00   0.0  0
 HZ1  CONST_10  C58  C59  C54  C53   180.00   0.0  0
 HZ1  CONST_11  O60  C59  C54  C55   180.00   0.0  0
 HZ1  CONST_12  O60  C59  C58  C57   180.00   0.0  0
 HZ1  CONST_13  H58  C58  C59  C54   180.00   0.0  0
 HZ1  CONST_14  H57  C57  C56  C55   180.00   0.0  0
 HZ1  CONST_15  H55  C55  C56  C57   180.00   0.0  0
 HZ1  Var_01    C11  C12  O5   C6     -4.84  30.0  1
 HZ1  Var_02    C55  C56  C30  C29    80.79  30.0  2
 HZ1  Var_03    C55  C54  C53  C52   103.55  30.0  2
 HZ1  Var_04    O2   C13  O1   C2      0.37  30.0  3
 HZ1  Var_05    O4   C21  O3   C3     -1.34  30.0  3
 HZ1  Var_06    O8   C27  O7   C8     -6.31  30.0  3
 HZ1  Var_07    O10  C32  O9   C10     1.20  30.0  3
 HZ1  Var_08    C56  C30  C29  C28   179.63  30.0  3
 HZ1  Var_09    C54  C53  C52  C51  -178.45  30.0  3
 HZ1  Var_10    C25  C24  C22  C21     0.53   0.0  2
 HZ1  Var_11    C15  C14  C13  O1    176.60  30.0  3
 HZ1  Var_12    C23  C22  C21  O3      6.58  30.0  2
 HZ1  Var_13    C29  C28  C27  O7    169.71  30.0  3
 HZ1  Var_14    C16  C15  C14  C13   176.96  30.0  3
 HZ1  Var_15    C17  C16  C15  C14   179.61  30.0  3
 HZ1  Var_16    C18  C17  C16  C15   178.85  30.0  3
 HZ1  Var_17    C19  C18  C17  C16  -179.60  30.0  3
 HZ1  Var_18    C20  C19  C18  C17   179.50  30.0  3
 HZ1  Var_19    C30  C29  C28  C27   178.77  30.0  3
 HZ1  Var_20    O46  C45  O44  C41     2.47  30.0  3
 HZ1  Var_21    C48  N47  C45  O44   176.99  30.0  2
 HZ1  Var_22    C49  C48  N47  C45   176.73  30.0  3
 HZ1  Var_23    C50  C49  C48  N47   179.47  30.0  3
 HZ1  Var_24    C51  C50  C49  C48  -178.28  30.0  3
 HZ1  Var_25    C52  C51  C50  C49  -179.75  30.0  3
 HZ1  Var_26    C53  C52  C51  C50  -177.11  30.0  3
 HZ1  Var_27    H33  C33  C32  O9     46.69  30.0  3
 HZ1  Var_28    H20  C20  C19  C18  -178.84  30.0  3
 HZ1  Var_29    H23  C23  C22  C21    57.33  30.0  3
 HZ1  Var_30    H25  C25  C24  C22   -73.21  30.0  3
 HZ1  Var_31    H42  C42  C41  C40    63.97  30.0  3
 HZ1  Var_32    H43  C43  C41  C40    58.74  30.0  3
 HZ1  Var_33    H40  C40  C41  C42    55.72  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
 HZ1  chir_01  C1   C2   C5   C10  negativ
 HZ1  chir_02  C2   O1   C3   C1   positiv
 HZ1  chir_03  C3   O3   C4   C2   negativ
 HZ1  chir_04  C4   C26  C5   C3   positiv
 HZ1  chir_05  C5   C1   C4   C6   positiv
 HZ1  chir_06  C6   O5   C5   C7   negativ
 HZ1  chir_07  C7   C11  C8   C6   negativ
 HZ1  chir_08  C8   O7   C9   C7   negativ
 HZ1  chir_09  C10  C31  C9   C1   positiv
 HZ1  chir_10  C11  C7   C12  C34  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HZ1  plan-1  C30  0.020
 HZ1  plan-1  C54  0.020
 HZ1  plan-1  C55  0.020
 HZ1  plan-1  C56  0.020
 HZ1  plan-1  C57  0.020
 HZ1  plan-1  C58  0.020
 HZ1  plan-1  C59  0.020
 HZ1  plan-1  O60  0.020
 HZ1  plan-1  H55  0.020
 HZ1  plan-1  H57  0.020
 HZ1  plan-1  H58  0.020
 HZ1  plan-1  C53  0.020
 HZ1  plan-2  O5   0.020
 HZ1  plan-2  C11  0.020
 HZ1  plan-2  C12  0.020
 HZ1  plan-2  O12  0.020
 HZ1  plan-3  O1   0.020
 HZ1  plan-3  C13  0.020
 HZ1  plan-3  C14  0.020
 HZ1  plan-3  O2   0.020
 HZ1  plan-4  O3   0.020
 HZ1  plan-4  C21  0.020
 HZ1  plan-4  C22  0.020
 HZ1  plan-4  O4   0.020
 HZ1  plan-5  O7   0.020
 HZ1  plan-5  C27  0.020
 HZ1  plan-5  C28  0.020
 HZ1  plan-5  O8   0.020
 HZ1  plan-6  O10  0.020
 HZ1  plan-6  C33  0.020
 HZ1  plan-6  O9   0.020
 HZ1  plan-6  C32  0.020
 HZ1  plan-7  C21  0.020
 HZ1  plan-7  C22  0.020
 HZ1  plan-7  C23  0.020
 HZ1  plan-7  C24  0.020
 HZ1  plan-7  C25  0.020
 HZ1  plan-7  H24  0.020
 HZ1  plan-8  O44  0.020
 HZ1  plan-8  C45  0.020
 HZ1  plan-8  O46  0.020
 HZ1  plan-8  N47  0.020

