# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 31 02:15:58 2022
#   Inital geometry file: a 497 line input string
#   Ligand name: (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25R,27Z,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11-{(1S,2S,3R)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-33-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1~19,23~]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)\C=C\C(=C/C[C@@H](O)C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C/C(=C/C[C@H](O)C[C@H]4O[C@@H](CC=C4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)C)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H]5C[C@@H](C[C@H](C)O5)OC)C)C1
#
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
 SWI  SWI  "SWINHOLIDE A"  ligand  230  98  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SWI
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
 SWI  O11   O  O     0  -0.453   9.4864   -6.6568  22.8178
 SWI  C40   C  C     0   0.587  10.4307   -6.1092  23.3409
 SWI  O7    O  O2    0  -0.482  11.5618   -6.7082  23.6896
 SWI  C21   C  CH1   0   0.083  11.7783   -8.1076  23.4145
 SWI  C22   C  CH1   0  -0.285  11.8890   -8.8446  24.7718
 SWI  C23   C  CH1   0   0.078  13.2595   -8.7159  25.4531
 SWI  C24   C  CH1   0  -0.253  13.3956   -9.3524  26.8566
 SWI  C25   C  CH2   0  -0.420  13.6929  -10.8556  26.8293
 SWI  C26   C  CH2   0  -0.468  14.2721  -11.3731  28.1417
 SWI  C27   C  CH1   0   0.017  14.7654  -12.8172  28.0523
 SWI  O9    O  O2    0  -0.493  13.7883  -13.7074  27.5439
 SWI  C31   C  CH1   0   0.041  12.7060  -13.9736  28.4173
 SWI  C32   C  CH3   0  -0.674  11.7515  -14.8972  27.6886
 SWI  C30   C  CH2   0  -0.476  13.2075  -14.5787  29.7264
 SWI  C29   C  CH1   0   0.054  14.2210  -13.6418  30.3734
 SWI  O10   O  O2    0  -0.490  14.6930  -14.0803  31.6324
 SWI  C39   C  CH3   0  -0.411  15.3794  -15.3077  31.6692
 SWI  C28   C  CH2   0  -0.489  15.3343  -13.3381  29.3755
 SWI  C37   C  CH3   0  -0.679  12.2401   -8.9940  27.7862
 SWI  O8    O  OH1   0  -0.667  13.5411   -7.3302  25.5369
 SWI  C36   C  CH3   0  -0.692  11.4129  -10.2946  24.6396
 SWI  C20   C  CH1   0  -0.291  12.9623   -8.2064  22.4364
 SWI  C35   C  CH3   0  -0.683  13.2872   -9.6589  22.0898
 SWI  C19   C  CH1   0   0.050  12.6862   -7.3832  21.1702
 SWI  O6    O  OH1   0  -0.702  11.6319   -8.0096  20.4678
 SWI  C18   C  CH2   0  -0.509  13.8980   -7.2061  20.2499
 SWI  C17   C  CH1   0   0.079  15.1413   -6.6131  20.9048
 SWI  O5    O  OH1   0  -0.672  14.7229   -5.5316  21.7215
 SWI  C16   C  CH1   0  -0.277  16.1716   -6.1603  19.8540
 SWI  C34   C  CH3   0  -0.682  16.5678   -7.3297  18.9520
 SWI  C15   C  CH1   0   0.064  17.3889   -5.4831  20.4955
 SWI  O4    O  O2    0  -0.496  18.1455   -6.4902  21.1366
 SWI  C38   C  CH3   0  -0.402  18.9850   -6.0255  22.1607
 SWI  C14   C  CH2   0  -0.505  18.2215   -4.6872  19.4839
 SWI  C13   C  CH1   0   0.044  17.6373   -3.3262  19.1382
 SWI  C12   C  CH2   0  -0.487  18.3585   -2.6884  17.9581
 SWI  C11   C  C1    0  -0.232  18.0276   -1.2326  17.8598
 SWI  C10   C  C1    0  -0.242  17.4659   -0.5758  18.8679
 SWI  O3    O  O2    0  -0.503  17.7552   -2.5053  20.2886
 SWI  C9    C  CH1   0  -0.002  17.1684   -1.2251  20.1851
 SWI  C8    C  CH2   0  -0.478  15.6589   -1.2293  20.4555
 SWI  C7    C  CH1   0   0.066  15.2554   -1.8425  21.7866
 SWI  O2    O  OH1   0  -0.672  15.9720   -1.1818  22.8091
 SWI  C6    C  CH2   0  -0.543  13.7462   -1.7165  22.0325
 SWI  C5    C  C1    0  -0.256  12.9125   -2.4498  21.0370
 SWI  C4    C  C     0   0.073  11.8242   -2.0015  20.3918
 SWI  C33   C  CH3   0  -0.738  11.2727   -0.6081  20.5019
 SWI  C3    C  C1    0  -0.186  11.0669   -2.8706  19.4856
 SWI  C2    C  C1    0  -0.427  11.0266   -4.2095  19.5172
 SWI  C1    C  C     0   0.635  10.2797   -5.0380  18.5636
 SWI  O1    O  O     0  -0.505  10.4384   -6.2470  18.4975
 SWI  C41   C  C1    0  -0.419  10.4856   -4.6751  23.6795
 SWI  C42   C  C1    0  -0.228   9.5481   -3.8303  23.2283
 SWI  C43   C  C     0   0.119   9.4964   -2.4058  23.5189
 SWI  C72   C  CH3   0  -0.748  10.4733   -1.8541  24.5160
 SWI  C44   C  C1    0  -0.251   8.6018   -1.5976  22.9235
 SWI  C45   C  CH2   0  -0.541   7.6132   -1.9321  21.8576
 SWI  C46   C  CH1   0   0.062   6.1681   -1.6858  22.2918
 SWI  O12   O  OH1   0  -0.682   5.3760   -1.7730  21.1161
 SWI  C47   C  CH2   0  -0.472   5.7348   -2.6593  23.3842
 SWI  C48   C  CH1   0  -0.029   4.3042   -2.4420  23.8929
 SWI  O13   O  O2    0  -0.513   3.3246   -2.8146  22.9374
 SWI  C52   C  CH1   0   0.034   2.9867   -4.1978  22.9485
 SWI  C51   C  CH2   0  -0.479   2.3048   -4.5402  24.2624
 SWI  C50   C  C1    0  -0.231   3.1308   -4.0272  25.4008
 SWI  C49   C  C1    0  -0.237   4.0681   -3.1042  25.2166
 SWI  C53   C  CH2   0  -0.503   2.1244   -4.4876  21.7311
 SWI  C54   C  CH1   0   0.075   2.9175   -4.4132  20.4231
 SWI  O14   O  O2    0  -0.493   2.0880   -4.2297  19.2960
 SWI  C77   C  CH3   0  -0.404   1.6613   -2.9058  19.1068
 SWI  C55   C  CH1   0  -0.257   3.7740   -5.6697  20.1949
 SWI  C73   C  CH3   0  -0.677   2.9708   -6.7924  19.5408
 SWI  C56   C  CH1   0   0.057   5.0638   -5.3207  19.4301
 SWI  O15   O  OH1   0  -0.697   5.9238   -4.5353  20.2350
 SWI  C57   C  CH2   0  -0.502   5.8508   -6.5575  19.0234
 SWI  C58   C  CH1   0   0.065   7.2378   -6.2753  18.4465
 SWI  O16   O  OH1   0  -0.687   7.7721   -7.5290  18.0613
 SWI  C59   C  CH1   0  -0.283   7.2353   -5.2709  17.2758
 SWI  C74   C  CH3   0  -0.696   6.3487   -5.7440  16.1236
 SWI  C60   C  CH1   0   0.053   8.6620   -4.9904  16.7713
 SWI  O17   O  O2    0  -0.464   9.4216   -4.3662  17.8296
 SWI  C61   C  CH1   0  -0.329   8.7320   -4.0403  15.5729
 SWI  C75   C  CH3   0  -0.686   8.1956   -2.6474  15.9016
 SWI  C62   C  CH1   0   0.113  10.1407   -3.9488  14.9253
 SWI  O18   O  OH1   0  -0.665  11.0026   -4.9043  15.5106
 SWI  C63   C  CH1   0  -0.287  10.1043   -4.1225  13.3934
 SWI  C76   C  CH3   0  -0.679   9.3402   -2.9869  12.7188
 SWI  C64   C  CH2   0  -0.410   9.5777   -5.4987  12.9752
 SWI  C65   C  CH2   0  -0.466   9.8097   -5.8360  11.5066
 SWI  C66   C  CH1   0   0.019   9.0979   -7.1226  11.0806
 SWI  O19   O  O2    0  -0.493   9.4222   -8.2345  11.8946
 SWI  C70   C  CH1   0   0.036  10.7313   -8.7445  11.7181
 SWI  C71   C  CH3   0  -0.675  10.9037   -9.8996  12.6838
 SWI  C69   C  CH2   0  -0.462  10.9540   -9.1694  10.2708
 SWI  C68   C  CH1   0   0.076  10.6836   -8.0128   9.3232
 SWI  C67   C  CH2   0  -0.488   9.2907   -7.4548   9.5995
 SWI  O20   O  O2    0  -0.489  10.8269   -8.4936   8.0042
 SWI  C78   C  CH3   0  -0.403  10.8741   -7.4934   7.0198
 SWI  H21   H  HCH1  0   0.241  10.8896   -8.4972  22.9140
 SWI  H22   H  HCH1  0   0.245  11.1545   -8.3456  25.4150
 SWI  H23   H  HCH1  0   0.202  14.0108   -9.2079  24.8165
 SWI  H24   H  HCH1  0   0.216  14.3019   -8.8885  27.2721
 SWI  H251  H  HCH2  0   0.230  12.7923  -11.4190  26.5831
 SWI  H252  H  HCH2  0   0.215  14.4103  -11.0598  26.0258
 SWI  H261  H  HCH2  0   0.230  15.1337  -10.7598  28.4262
 SWI  H262  H  HCH2  0   0.230  13.5449  -11.2517  28.9492
 SWI  H27   H  HCH1  0   0.230  15.5689  -12.8372  27.3086
 SWI  H31   H  HCH1  0   0.202  12.1717  -13.0405  28.6514
 SWI  H321  H  HCH3  0   0.228  10.8839  -15.1101  28.3132
 SWI  H322  H  HCH3  0   0.234  11.3940  -14.4438  26.7633
 SWI  H323  H  HCH3  0   0.222  12.2321  -15.8463  27.4445
 SWI  H301  H  HCH2  0   0.236  12.3610  -14.7489  30.3972
 SWI  H302  H  HCH2  0   0.223  13.6565  -15.5539  29.5101
 SWI  H29   H  HCH1  0   0.226  13.7022  -12.7063  30.6102
 SWI  H391  H  HCH3  0   0.232  15.6757  -15.4755  32.7045
 SWI  H392  H  HCH3  0   0.205  14.7609  -16.1554  31.3576
 SWI  H393  H  HCH3  0   0.204  16.2876  -15.3120  31.0580
 SWI  H281  H  HCH2  0   0.236  15.9090  -14.2455  29.1665
 SWI  H282  H  HCH2  0   0.237  16.0318  -12.6054  29.7902
 SWI  H371  H  HCH3  0   0.235  12.4635   -9.2602  28.8194
 SWI  H372  H  HCH3  0   0.228  12.0335   -7.9234  27.7673
 SWI  H373  H  HCH3  0   0.219  11.3230   -9.5171  27.5086
 SWI  HO8   H  HOH1  0   0.442  14.4374   -7.2333  25.8732
 SWI  H361  H  HCH3  0   0.242  11.1004  -10.6954  25.6021
 SWI  H362  H  HCH3  0   0.240  10.5470  -10.3513  23.9790
 SWI  H363  H  HCH3  0   0.231  12.1733  -10.9627  24.2399
 SWI  H20   H  HCH1  0   0.248  13.8342   -7.7677  22.9277
 SWI  H351  H  HCH3  0   0.241  14.0429   -9.7139  21.3053
 SWI  H352  H  HCH3  0   0.234  13.6923  -10.1962  22.9445
 SWI  H353  H  HCH3  0   0.226  12.4105  -10.2055  21.7424
 SWI  H19   H  HCH1  0   0.215  12.3866   -6.3771  21.4809
 SWI  HO6   H  HOH1  0   0.450  11.2948   -7.3939  19.8011
 SWI  H181  H  HCH2  0   0.240  14.1583   -8.1657  19.7994
 SWI  H182  H  HCH2  0   0.225  13.5841   -6.5588  19.4203
 SWI  H17   H  HCH1  0   0.208  15.6069   -7.3875  21.5302
 SWI  HO5   H  HOH1  0   0.454  15.3837   -5.3740  22.4013
 SWI  H16   H  HCH1  0   0.232  15.6757   -5.4017  19.2349
 SWI  H341  H  HCH3  0   0.236  17.4006   -7.0815  18.2933
 SWI  H342  H  HCH3  0   0.224  16.8617   -8.2054  19.5331
 SWI  H343  H  HCH3  0   0.235  15.7413   -7.6250  18.3075
 SWI  H15   H  HCH1  0   0.211  17.0369   -4.7658  21.2505
 SWI  H381  H  HCH3  0   0.230  19.4442   -6.8933  22.6338
 SWI  H382  H  HCH3  0   0.203  19.7890   -5.3760  21.7967
 SWI  H383  H  HCH3  0   0.201  18.4289   -5.4704  22.9260
 SWI  H141  H  HCH2  0   0.243  19.2324   -4.5238  19.8708
 SWI  H142  H  HCH2  0   0.237  18.3421   -5.2529  18.5565
 SWI  H13   H  HCH1  0   0.215  16.5767   -3.4393  18.8664
 SWI  H121  H  HCH2  0   0.238  19.4427   -2.8250  18.0511
 SWI  H122  H  HCH2  0   0.241  18.0685   -3.2029  17.0379
 SWI  H11   H  H     0   0.241  18.2534   -0.7186  16.9322
 SWI  H10   H  H     0   0.246  17.2059    0.4729  18.7734
 SWI  H9    H  HCH1  0   0.247  17.6481   -0.6293  20.9688
 SWI  H81   H  HCH2  0   0.233  15.3071   -0.1924  20.4085
 SWI  H82   H  HCH2  0   0.246  15.1383   -1.7593  19.6527
 SWI  H7    H  HCH1  0   0.210  15.5096   -2.9107  21.7691
 SWI  HO2   H  HOH1  0   0.448  15.8258   -1.6532  23.6351
 SWI  H61A  H  HCH2  0   0.257  13.5351   -2.1471  23.0209
 SWI  H62A  H  HCH2  0   0.242  13.4799   -0.6597  22.0935
 SWI  H5    H  H     0   0.246  13.2370   -3.4698  20.8469
 SWI  H331  H  HCH3  0   0.245  11.1602   -0.1620  19.5115
 SWI  H332  H  HCH3  0   0.258  10.2800   -0.6233  20.9564
 SWI  H333  H  HCH3  0   0.247  11.8947    0.0546  21.0978
 SWI  H3    H  H     0   0.275  10.4737   -2.3505  18.7387
 SWI  H2    H  H     0   0.284  11.5754   -4.7646  20.2680
 SWI  H41   H  H     0   0.271  11.3194   -4.3394  24.2840
 SWI  H42   H  H     0   0.258   8.7599   -4.2422  22.6087
 SWI  H721  H  HCH3  0   0.252  10.2939   -0.7962  24.7003
 SWI  H722  H  HCH3  0   0.242  10.4126   -2.3802  25.4705
 SWI  H723  H  HCH3  0   0.249  11.5016   -1.9575  24.1623
 SWI  H44   H  H     0   0.252   8.6072   -0.5519  23.2213
 SWI  H451  H  HCH2  0   0.265   7.8220   -1.2832  20.9993
 SWI  H452  H  HCH2  0   0.250   7.7169   -2.9575  21.5009
 SWI  H46   H  HCH1  0   0.215   6.0975   -0.6658  22.6998
 SWI  HO12  H  HOH1  0   0.464   4.4461   -1.7532  21.3724
 SWI  H471  H  HCH2  0   0.240   5.8706   -3.6926  23.0478
 SWI  H472  H  HCH2  0   0.248   6.4143   -2.5250  24.2306
 SWI  H48   H  HCH1  0   0.254   4.1652   -1.3621  24.0383
 SWI  H52   H  HCH1  0   0.220   3.9053   -4.7999  22.8938
 SWI  H511  H  HCH2  0   0.242   1.2911   -4.1246  24.2960
 SWI  H512  H  HCH2  0   0.243   2.1921   -5.6247  24.3402
 SWI  H50   H  H     0   0.244   2.9658   -4.4441  26.3877
 SWI  H49   H  H     0   0.251   4.6875   -2.7662  26.0398
 SWI  H531  H  HCH2  0   0.240   1.6846   -5.4833  21.8454
 SWI  H532  H  HCH2  0   0.244   1.2881   -3.7811  21.7252
 SWI  H54   H  HCH1  0   0.186   3.5816   -3.5446  20.4999
 SWI  H771  H  HCH3  0   0.231   1.0577   -2.8770  18.2000
 SWI  H772  H  HCH3  0   0.203   1.0470   -2.5309  19.9331
 SWI  H773  H  HCH3  0   0.202   2.5060   -2.2174  18.9799
 SWI  H55   H  HCH1  0   0.232   4.1003   -6.0307  21.1773
 SWI  H731  H  HCH3  0   0.232   3.4958   -7.7427  19.6257
 SWI  H732  H  HCH3  0   0.234   1.9998   -6.9241  20.0211
 SWI  H733  H  HCH3  0   0.224   2.7923   -6.6063  18.4813
 SWI  H56   H  HCH1  0   0.201   4.7768   -4.7694  18.5209
 SWI  HO15  H  HOH1  0   0.454   5.6010   -3.6276  20.3164
 SWI  H571  H  HCH2  0   0.233   5.9812   -7.2059  19.8977
 SWI  H572  H  HCH2  0   0.239   5.2670   -7.1348  18.3037
 SWI  H58   H  HCH1  0   0.214   7.8305   -5.8505  19.2638
 SWI  HO16  H  HOH1  0   0.446   8.7329   -7.4512  18.0768
 SWI  H59   H  HCH1  0   0.244   6.8286   -4.3329  17.6653
 SWI  H741  H  HCH3  0   0.237   6.1427   -4.9409  15.4171
 SWI  H742  H  HCH3  0   0.228   6.8082   -6.5636  15.5683
 SWI  H743  H  HCH3  0   0.245   5.3815   -6.0926  16.4832
 SWI  H60   H  HCH1  0   0.250   9.1285   -5.9358  16.4927
 SWI  H61   H  HCH1  0   0.262   8.0603   -4.4738  14.8304
 SWI  H751  H  HCH3  0   0.243   8.2155   -2.0107  15.0186
 SWI  H752  H  HCH3  0   0.235   7.1622   -2.6846  16.2477
 SWI  H753  H  HCH3  0   0.235   8.7931   -2.1539  16.6688
 SWI  H62   H  HCH1  0   0.205  10.5330   -2.9398  15.1257
 SWI  HO18  H  HOH1  0   0.448  11.8614   -4.8320  15.0816
 SWI  H63   H  HCH1  0   0.220  11.1496   -4.0468  13.0594
 SWI  H761  H  HCH3  0   0.239   9.4808   -3.0011  11.6383
 SWI  H762  H  HCH3  0   0.221   8.2663   -3.0569  12.9051
 SWI  H763  H  HCH3  0   0.229   9.6791   -2.0117  13.0733
 SWI  H641  H  HCH2  0   0.230  10.0435   -6.2676  13.5956
 SWI  H642  H  HCH2  0   0.210   8.5016   -5.5537  13.1764
 SWI  H651  H  HCH2  0   0.234   9.4186   -5.0408  10.8661
 SWI  H652  H  HCH2  0   0.225  10.8843   -5.8783  11.3041
 SWI  H66   H  HCH1  0   0.231   8.0281   -6.9613  11.2505
 SWI  H70   H  HCH1  0   0.202  11.4727   -7.9706  11.9682
 SWI  H711  H  HCH3  0   0.227  11.9137  -10.3028  12.6099
 SWI  H712  H  HCH3  0   0.235  10.7461   -9.5792  13.7143
 SWI  H713  H  HCH3  0   0.222  10.2020  -10.7052  12.4608
 SWI  H691  H  HCH2  0   0.236  11.9803   -9.5264  10.1513
 SWI  H692  H  HCH2  0   0.221  10.2844  -10.0029  10.0304
 SWI  H68   H  HCH1  0   0.196  11.4339   -7.2268   9.5058
 SWI  H671  H  HCH2  0   0.233   8.5536   -8.2080   9.3032
 SWI  H672  H  HCH2  0   0.239   9.0897   -6.5572   9.0094
 SWI  H781  H  HCH3  0   0.232  11.1011   -7.9749   6.0688
 SWI  H782  H  HCH3  0   0.204   9.9265   -6.9560   6.9075
 SWI  H783  H  HCH3  0   0.200  11.6571   -6.7525   7.2240

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
 SWI  O11  C40   double  1.210  0.020  1.210
 SWI  C40  O7    single  1.327  0.020  1.327
 SWI  C40  C41   single  1.475  0.020  1.475
 SWI  O7   C21   single  1.442  0.020  1.442
 SWI  C21  C22   single  1.548  0.020  1.548
 SWI  C21  C20   single  1.539  0.020  1.539
 SWI  C21  H21   single  0.970  0.020  1.090
 SWI  C22  C23   single  1.536  0.020  1.536
 SWI  C22  C36   single  1.532  0.020  1.532
 SWI  C22  H22   single  0.970  0.020  1.090
 SWI  C23  C24   single  1.547  0.020  1.547
 SWI  C23  O8    single  1.417  0.020  1.417
 SWI  C23  H23   single  0.970  0.020  1.090
 SWI  C24  C25   single  1.533  0.020  1.533
 SWI  C24  C37   single  1.526  0.020  1.526
 SWI  C24  H24   single  0.970  0.020  1.090
 SWI  C25  C26   single  1.525  0.020  1.525
 SWI  C25  H251  single  0.970  0.020  1.090
 SWI  C25  H252  single  0.970  0.020  1.090
 SWI  C26  C27   single  1.529  0.020  1.529
 SWI  C26  H261  single  0.970  0.020  1.090
 SWI  C26  H262  single  0.970  0.020  1.090
 SWI  C27  O9    single  1.416  0.020  1.416
 SWI  C27  C28   single  1.532  0.020  1.532
 SWI  C27  H27   single  0.970  0.020  1.090
 SWI  O9   C31   single  1.416  0.020  1.416
 SWI  C31  C32   single  1.515  0.020  1.515
 SWI  C31  C30   single  1.527  0.020  1.527
 SWI  C31  H31   single  0.970  0.020  1.090
 SWI  C32  H321  single  0.970  0.020  1.090
 SWI  C32  H322  single  0.970  0.020  1.090
 SWI  C32  H323  single  0.970  0.020  1.090
 SWI  C30  C29   single  1.524  0.020  1.524
 SWI  C30  H301  single  0.970  0.020  1.090
 SWI  C30  H302  single  0.970  0.020  1.090
 SWI  C29  O10   single  1.414  0.020  1.414
 SWI  C29  C28   single  1.526  0.020  1.526
 SWI  C29  H29   single  0.970  0.020  1.090
 SWI  O10  C39   single  1.407  0.020  1.407
 SWI  C39  H391  single  0.970  0.020  1.090
 SWI  C39  H392  single  0.970  0.020  1.090
 SWI  C39  H393  single  0.970  0.020  1.090
 SWI  C28  H281  single  0.970  0.020  1.090
 SWI  C28  H282  single  0.970  0.020  1.090
 SWI  C37  H371  single  0.970  0.020  1.090
 SWI  C37  H372  single  0.970  0.020  1.090
 SWI  C37  H373  single  0.970  0.020  1.090
 SWI  O8   HO8   single  0.850  0.020  0.980
 SWI  C36  H361  single  0.970  0.020  1.090
 SWI  C36  H362  single  0.970  0.020  1.090
 SWI  C36  H363  single  0.970  0.020  1.090
 SWI  C20  C35   single  1.528  0.020  1.528
 SWI  C20  C19   single  1.535  0.020  1.535
 SWI  C20  H20   single  0.970  0.020  1.090
 SWI  C35  H351  single  0.970  0.020  1.090
 SWI  C35  H352  single  0.970  0.020  1.090
 SWI  C35  H353  single  0.970  0.020  1.090
 SWI  C19  O6    single  1.413  0.020  1.413
 SWI  C19  C18   single  1.532  0.020  1.532
 SWI  C19  H19   single  0.970  0.020  1.090
 SWI  O6   HO6   single  0.850  0.020  0.980
 SWI  C18  C17   single  1.525  0.020  1.525
 SWI  C18  H181  single  0.970  0.020  1.090
 SWI  C18  H182  single  0.970  0.020  1.090
 SWI  C17  O5    single  1.418  0.020  1.418
 SWI  C17  C16   single  1.540  0.020  1.540
 SWI  C17  H17   single  0.970  0.020  1.090
 SWI  O5   HO5   single  0.850  0.020  0.980
 SWI  C16  C34   single  1.529  0.020  1.529
 SWI  C16  C15   single  1.534  0.020  1.534
 SWI  C16  H16   single  0.970  0.020  1.090
 SWI  C34  H341  single  0.970  0.020  1.090
 SWI  C34  H342  single  0.970  0.020  1.090
 SWI  C34  H343  single  0.970  0.020  1.090
 SWI  C15  O4    single  1.413  0.020  1.413
 SWI  C15  C14   single  1.533  0.020  1.533
 SWI  C15  H15   single  0.970  0.020  1.090
 SWI  O4   C38   single  1.403  0.020  1.403
 SWI  C38  H381  single  0.970  0.020  1.090
 SWI  C38  H382  single  0.970  0.020  1.090
 SWI  C38  H383  single  0.970  0.020  1.090
 SWI  C14  C13   single  1.521  0.020  1.521
 SWI  C14  H141  single  0.970  0.020  1.090
 SWI  C14  H142  single  0.970  0.020  1.090
 SWI  C13  C12   single  1.523  0.020  1.523
 SWI  C13  O3    single  1.418  0.020  1.418
 SWI  C13  H13   single  0.970  0.020  1.090
 SWI  C12  C11   single  1.496  0.020  1.496
 SWI  C12  H121  single  0.970  0.020  1.090
 SWI  C12  H122  single  0.970  0.020  1.090
 SWI  C11  C10   double  1.328  0.020  1.328
 SWI  C11  H11   single  0.930  0.020  1.080
 SWI  C10  C9    single  1.498  0.020  1.498
 SWI  C10  H10   single  0.930  0.020  1.080
 SWI  O3   C9    single  1.412  0.020  1.412
 SWI  C9   C8    single  1.533  0.020  1.533
 SWI  C9   H9    single  0.970  0.020  1.090
 SWI  C8   C7    single  1.520  0.020  1.520
 SWI  C8   H81   single  0.970  0.020  1.090
 SWI  C8   H82   single  0.970  0.020  1.090
 SWI  C7   O2    single  1.413  0.020  1.413
 SWI  C7   C6    single  1.534  0.020  1.534
 SWI  C7   H7    single  0.970  0.020  1.090
 SWI  O2   HO2   single  0.850  0.020  0.980
 SWI  C6   C5    single  1.491  0.020  1.491
 SWI  C6   H61A  single  0.970  0.020  1.090
 SWI  C6   H62A  single  0.970  0.020  1.090
 SWI  C5   C4    double  1.342  0.020  1.342
 SWI  C5   H5    single  0.930  0.020  1.080
 SWI  C4   C33   single  1.503  0.020  1.503
 SWI  C4   C3    single  1.466  0.020  1.466
 SWI  C33  H331  single  0.970  0.020  1.090
 SWI  C33  H332  single  0.970  0.020  1.090
 SWI  C33  H333  single  0.970  0.020  1.090
 SWI  C3   C2    double  1.340  0.020  1.340
 SWI  C3   H3    single  0.930  0.020  1.080
 SWI  C2   C1    single  1.468  0.020  1.468
 SWI  C2   H2    single  0.930  0.020  1.080
 SWI  C1   O1    double  1.221  0.020  1.221
 SWI  C1   O17   single  1.314  0.020  1.314
 SWI  C41  C42   double  1.340  0.020  1.340
 SWI  C41  H41   single  0.930  0.020  1.080
 SWI  C42  C43   single  1.455  0.020  1.455
 SWI  C42  H42   single  0.930  0.020  1.080
 SWI  C43  C72   single  1.501  0.020  1.501
 SWI  C43  C44   double  1.345  0.020  1.345
 SWI  C72  H721  single  0.970  0.020  1.090
 SWI  C72  H722  single  0.970  0.020  1.090
 SWI  C72  H723  single  0.970  0.020  1.090
 SWI  C44  C45   single  1.492  0.020  1.492
 SWI  C44  H44   single  0.930  0.020  1.080
 SWI  C45  C46   single  1.529  0.020  1.529
 SWI  C45  H451  single  0.970  0.020  1.090
 SWI  C45  H452  single  0.970  0.020  1.090
 SWI  C46  O12   single  1.420  0.020  1.420
 SWI  C46  C47   single  1.526  0.020  1.526
 SWI  C46  H46   single  0.970  0.020  1.090
 SWI  O12  HO12  single  0.850  0.020  0.980
 SWI  C47  C48   single  1.534  0.020  1.534
 SWI  C47  H471  single  0.970  0.020  1.090
 SWI  C47  H472  single  0.970  0.020  1.090
 SWI  C48  O13   single  1.418  0.020  1.418
 SWI  C48  C49   single  1.499  0.020  1.499
 SWI  C48  H48   single  0.970  0.020  1.090
 SWI  O13  C52   single  1.424  0.020  1.424
 SWI  C52  C51   single  1.519  0.020  1.519
 SWI  C52  C53   single  1.520  0.020  1.520
 SWI  C52  H52   single  0.970  0.020  1.090
 SWI  C51  C50   single  1.497  0.020  1.497
 SWI  C51  H511  single  0.970  0.020  1.090
 SWI  C51  H512  single  0.970  0.020  1.090
 SWI  C50  C49   double  1.328  0.020  1.328
 SWI  C50  H50   single  0.930  0.020  1.080
 SWI  C49  H49   single  0.930  0.020  1.080
 SWI  C53  C54   single  1.532  0.020  1.532
 SWI  C53  H531  single  0.970  0.020  1.090
 SWI  C53  H532  single  0.970  0.020  1.090
 SWI  C54  O14   single  1.411  0.020  1.411
 SWI  C54  C55   single  1.538  0.020  1.538
 SWI  C54  H54   single  0.970  0.020  1.090
 SWI  O14  C77   single  1.404  0.020  1.404
 SWI  C77  H771  single  0.970  0.020  1.090
 SWI  C77  H772  single  0.970  0.020  1.090
 SWI  C77  H773  single  0.970  0.020  1.090
 SWI  C55  C73   single  1.528  0.020  1.528
 SWI  C55  C56   single  1.540  0.020  1.540
 SWI  C55  H55   single  0.970  0.020  1.090
 SWI  C73  H731  single  0.970  0.020  1.090
 SWI  C73  H732  single  0.970  0.020  1.090
 SWI  C73  H733  single  0.970  0.020  1.090
 SWI  C56  O15   single  1.416  0.020  1.416
 SWI  C56  C57   single  1.521  0.020  1.521
 SWI  C56  H56   single  0.970  0.020  1.090
 SWI  O15  HO15  single  0.850  0.020  0.980
 SWI  C57  C58   single  1.528  0.020  1.528
 SWI  C57  H571  single  0.970  0.020  1.090
 SWI  C57  H572  single  0.970  0.020  1.090
 SWI  C58  O16   single  1.416  0.020  1.416
 SWI  C58  C59   single  1.543  0.020  1.543
 SWI  C58  H58   single  0.970  0.020  1.090
 SWI  O16  HO16  single  0.850  0.020  0.980
 SWI  C59  C74   single  1.529  0.020  1.529
 SWI  C59  C60   single  1.539  0.020  1.539
 SWI  C59  H59   single  0.970  0.020  1.090
 SWI  C74  H741  single  0.970  0.020  1.090
 SWI  C74  H742  single  0.970  0.020  1.090
 SWI  C74  H743  single  0.970  0.020  1.090
 SWI  C60  O17   single  1.445  0.020  1.445
 SWI  C60  C61   single  1.531  0.020  1.531
 SWI  C60  H60   single  0.970  0.020  1.090
 SWI  C61  C75   single  1.528  0.020  1.528
 SWI  C61  C62   single  1.553  0.020  1.553
 SWI  C61  H61   single  0.970  0.020  1.090
 SWI  C75  H751  single  0.970  0.020  1.090
 SWI  C75  H752  single  0.970  0.020  1.090
 SWI  C75  H753  single  0.970  0.020  1.090
 SWI  C62  O18   single  1.414  0.020  1.414
 SWI  C62  C63   single  1.542  0.020  1.542
 SWI  C62  H62   single  0.970  0.020  1.090
 SWI  O18  HO18  single  0.850  0.020  0.980
 SWI  C63  C76   single  1.526  0.020  1.526
 SWI  C63  C64   single  1.532  0.020  1.532
 SWI  C63  H63   single  0.970  0.020  1.090
 SWI  C76  H761  single  0.970  0.020  1.090
 SWI  C76  H762  single  0.970  0.020  1.090
 SWI  C76  H763  single  0.970  0.020  1.090
 SWI  C64  C65   single  1.525  0.020  1.525
 SWI  C64  H641  single  0.970  0.020  1.090
 SWI  C64  H642  single  0.970  0.020  1.090
 SWI  C65  C66   single  1.531  0.020  1.531
 SWI  C65  H651  single  0.970  0.020  1.090
 SWI  C65  H652  single  0.970  0.020  1.090
 SWI  C66  O19   single  1.416  0.020  1.416
 SWI  C66  C67   single  1.530  0.020  1.530
 SWI  C66  H66   single  0.970  0.020  1.090
 SWI  O19  C70   single  1.416  0.020  1.416
 SWI  C70  C71   single  1.515  0.020  1.515
 SWI  C70  C69   single  1.525  0.020  1.525
 SWI  C70  H70   single  0.970  0.020  1.090
 SWI  C71  H711  single  0.970  0.020  1.090
 SWI  C71  H712  single  0.970  0.020  1.090
 SWI  C71  H713  single  0.970  0.020  1.090
 SWI  C69  C68   single  1.519  0.020  1.519
 SWI  C69  H691  single  0.970  0.020  1.090
 SWI  C69  H692  single  0.970  0.020  1.090
 SWI  C68  C67   single  1.526  0.020  1.526
 SWI  C68  O20   single  1.411  0.020  1.411
 SWI  C68  H68   single  0.970  0.020  1.090
 SWI  C67  H671  single  0.970  0.020  1.090
 SWI  C67  H672  single  0.970  0.020  1.090
 SWI  O20  C78   single  1.404  0.020  1.404
 SWI  C78  H781  single  0.970  0.020  1.090
 SWI  C78  H782  single  0.970  0.020  1.090
 SWI  C78  H783  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
 SWI  C41   C40  O7    110.31  3.000
 SWI  C41   C40  O11   124.63  3.000
 SWI  O7    C40  O11   125.06  3.000
 SWI  C21   O7   C40   121.06  3.000
 SWI  H21   C21  C20   108.18  3.000
 SWI  H21   C21  C22   106.87  3.000
 SWI  C20   C21  C22   118.14  3.000
 SWI  H21   C21  O7    108.14  3.000
 SWI  C20   C21  O7    107.39  3.000
 SWI  C22   C21  O7    107.78  3.000
 SWI  H22   C22  C36   105.85  3.000
 SWI  H22   C22  C23   107.42  3.000
 SWI  C36   C22  C23   113.26  3.000
 SWI  H22   C22  C21   104.46  3.000
 SWI  C36   C22  C21   110.65  3.000
 SWI  C23   C22  C21   114.38  3.000
 SWI  H23   C23  O8    109.62  3.000
 SWI  H23   C23  C24   106.30  3.000
 SWI  O8    C23  C24   109.35  3.000
 SWI  H23   C23  C22   108.37  3.000
 SWI  O8    C23  C22   106.60  3.000
 SWI  C24   C23  C22   116.52  3.000
 SWI  H24   C24  C37   107.15  3.000
 SWI  H24   C24  C25   105.11  3.000
 SWI  C37   C24  C25   112.84  3.000
 SWI  H24   C24  C23   103.99  3.000
 SWI  C37   C24  C23   112.92  3.000
 SWI  C25   C24  C23   113.86  3.000
 SWI  H252  C25  H251  106.19  3.000
 SWI  H252  C25  C26   108.60  3.000
 SWI  H251  C25  C26   109.43  3.000
 SWI  H252  C25  C24   108.82  3.000
 SWI  H251  C25  C24   110.53  3.000
 SWI  C26   C25  C24   113.02  3.000
 SWI  H262  C26  H261  105.62  3.000
 SWI  H262  C26  C27   111.26  3.000
 SWI  H261  C26  C27   106.88  3.000
 SWI  H262  C26  C25   110.20  3.000
 SWI  H261  C26  C25   109.42  3.000
 SWI  C27   C26  C25   113.12  3.000
 SWI  H27   C27  C28   107.94  3.000
 SWI  H27   C27  O9    104.53  3.000
 SWI  C28   C27  O9    110.65  3.000
 SWI  H27   C27  C26   107.08  3.000
 SWI  C28   C27  C26   112.99  3.000
 SWI  O9    C27  C26   113.09  3.000
 SWI  C31   O9   C27   115.09  3.000
 SWI  H31   C31  C30   108.25  3.000
 SWI  H31   C31  C32   108.27  3.000
 SWI  C30   C31  C32   112.19  3.000
 SWI  H31   C31  O9    110.06  3.000
 SWI  C30   C31  O9    110.63  3.000
 SWI  C32   C31  O9    107.43  3.000
 SWI  H323  C32  H322  108.42  3.000
 SWI  H323  C32  H321  107.99  3.000
 SWI  H322  C32  H321  107.85  3.000
 SWI  H323  C32  C31   111.12  3.000
 SWI  H322  C32  C31   111.17  3.000
 SWI  H321  C32  C31   110.17  3.000
 SWI  H302  C30  H301  107.46  3.000
 SWI  H302  C30  C29   111.01  3.000
 SWI  H301  C30  C29   110.48  3.000
 SWI  H302  C30  C31   108.56  3.000
 SWI  H301  C30  C31   109.48  3.000
 SWI  C29   C30  C31   109.80  3.000
 SWI  H29   C29  C28   108.47  3.000
 SWI  H29   C29  O10   103.32  3.000
 SWI  C28   C29  O10   113.61  3.000
 SWI  H29   C29  C30   107.56  3.000
 SWI  C28   C29  C30   109.26  3.000
 SWI  O10   C29  C30   114.16  3.000
 SWI  C39   O10  C29   117.17  3.000
 SWI  H393  C39  H392  107.86  3.000
 SWI  H393  C39  H391  107.71  3.000
 SWI  H392  C39  H391  107.74  3.000
 SWI  H393  C39  O10   113.18  3.000
 SWI  H392  C39  O10   113.11  3.000
 SWI  H391  C39  O10   106.97  3.000
 SWI  H282  C28  H281  107.05  3.000
 SWI  H282  C28  C29   110.54  3.000
 SWI  H281  C28  C29   110.07  3.000
 SWI  H282  C28  C27   109.68  3.000
 SWI  H281  C28  C27   108.18  3.000
 SWI  C29   C28  C27   111.21  3.000
 SWI  H373  C37  H372  107.87  3.000
 SWI  H373  C37  H371  107.23  3.000
 SWI  H372  C37  H371  107.15  3.000
 SWI  H373  C37  C24   111.64  3.000
 SWI  H372  C37  C24   111.32  3.000
 SWI  H371  C37  C24   111.40  3.000
 SWI  HO8   O8   C23   107.73  3.000
 SWI  H363  C36  H362  107.48  3.000
 SWI  H363  C36  H361  107.42  3.000
 SWI  H362  C36  H361  106.77  3.000
 SWI  H363  C36  C22   113.31  3.000
 SWI  H362  C36  C22   110.38  3.000
 SWI  H361  C36  C22   111.19  3.000
 SWI  H20   C20  C19   107.40  3.000
 SWI  H20   C20  C35   108.29  3.000
 SWI  C19   C20  C35   111.15  3.000
 SWI  H20   C20  C21   107.60  3.000
 SWI  C19   C20  C21   110.58  3.000
 SWI  C35   C20  C21   111.64  3.000
 SWI  H353  C35  H352  107.59  3.000
 SWI  H353  C35  H351  107.62  3.000
 SWI  H352  C35  H351  106.39  3.000
 SWI  H353  C35  C20   112.21  3.000
 SWI  H352  C35  C20   111.74  3.000
 SWI  H351  C35  C20   111.00  3.000
 SWI  H19   C19  C18   106.31  3.000
 SWI  H19   C19  O6    110.13  3.000
 SWI  C18   C19  O6    110.05  3.000
 SWI  H19   C19  C20   107.93  3.000
 SWI  C18   C19  C20   114.53  3.000
 SWI  O6    C19  C20   107.84  3.000
 SWI  HO6   O6   C19   108.67  3.000
 SWI  H182  C18  H181  105.94  3.000
 SWI  H182  C18  C17   109.16  3.000
 SWI  H181  C18  C17   108.94  3.000
 SWI  H182  C18  C19   107.20  3.000
 SWI  H181  C18  C19   109.57  3.000
 SWI  C17   C18  C19   115.58  3.000
 SWI  H17   C17  C16   108.19  3.000
 SWI  H17   C17  O5    109.54  3.000
 SWI  C16   C17  O5    111.48  3.000
 SWI  H17   C17  C18   108.41  3.000
 SWI  C16   C17  C18   111.52  3.000
 SWI  O5    C17  C18   107.65  3.000
 SWI  HO5   O5   C17   109.24  3.000
 SWI  H16   C16  C15   106.83  3.000
 SWI  H16   C16  C34   108.23  3.000
 SWI  C15   C16  C34   112.26  3.000
 SWI  H16   C16  C17   106.61  3.000
 SWI  C15   C16  C17   112.06  3.000
 SWI  C34   C16  C17   110.55  3.000
 SWI  H343  C34  H342  107.58  3.000
 SWI  H343  C34  H341  106.49  3.000
 SWI  H342  C34  H341  107.37  3.000
 SWI  H343  C34  C16   111.10  3.000
 SWI  H342  C34  C16   111.68  3.000
 SWI  H341  C34  C16   112.34  3.000
 SWI  H15   C15  C14   106.76  3.000
 SWI  H15   C15  O4    108.96  3.000
 SWI  C14   C15  O4    112.24  3.000
 SWI  H15   C15  C16   108.73  3.000
 SWI  C14   C15  C16   112.60  3.000
 SWI  O4    C15  C16   107.46  3.000
 SWI  C38   O4   C15   114.53  3.000
 SWI  H383  C38  H382  107.68  3.000
 SWI  H383  C38  H381  108.28  3.000
 SWI  H382  C38  H381  107.88  3.000
 SWI  H383  C38  O4    111.93  3.000
 SWI  H382  C38  O4    113.13  3.000
 SWI  H381  C38  O4    107.77  3.000
 SWI  H142  C14  H141  105.98  3.000
 SWI  H142  C14  C13   108.22  3.000
 SWI  H141  C14  C13   107.55  3.000
 SWI  H142  C14  C15   110.55  3.000
 SWI  H141  C14  C15   110.23  3.000
 SWI  C13   C14  C15   113.95  3.000
 SWI  H13   C13  O3    109.87  3.000
 SWI  H13   C13  C12   107.94  3.000
 SWI  O3    C13  C12   110.29  3.000
 SWI  H13   C13  C14   109.53  3.000
 SWI  O3    C13  C14   107.55  3.000
 SWI  C12   C13  C14   111.65  3.000
 SWI  H122  C12  H121  105.96  3.000
 SWI  H122  C12  C11   110.12  3.000
 SWI  H121  C12  C11   110.21  3.000
 SWI  H122  C12  C13   109.23  3.000
 SWI  H121  C12  C13   110.50  3.000
 SWI  C11   C12  C13   110.71  3.000
 SWI  H11   C11  C10   120.20  3.000
 SWI  H11   C11  C12   118.12  3.000
 SWI  C10   C11  C12   121.67  3.000
 SWI  H10   C10  C9    116.62  3.000
 SWI  H10   C10  C11   120.90  3.000
 SWI  C9    C10  C11   122.48  3.000
 SWI  C9    O3   C13   115.51  3.000
 SWI  H9    C9   C8    107.85  3.000
 SWI  H9    C9   O3    104.99  3.000
 SWI  C8    C9   O3    113.19  3.000
 SWI  H9    C9   C10   107.84  3.000
 SWI  C8    C9   C10   110.58  3.000
 SWI  O3    C9   C10   112.01  3.000
 SWI  H82   C8   H81   105.92  3.000
 SWI  H82   C8   C7    108.71  3.000
 SWI  H81   C8   C7    109.51  3.000
 SWI  H82   C8   C9    109.90  3.000
 SWI  H81   C8   C9    107.81  3.000
 SWI  C7    C8   C9    114.63  3.000
 SWI  H7    C7   C6    108.06  3.000
 SWI  H7    C7   O2    110.43  3.000
 SWI  C6    C7   O2    110.15  3.000
 SWI  H7    C7   C8    108.49  3.000
 SWI  C6    C7   C8    111.61  3.000
 SWI  O2    C7   C8    108.09  3.000
 SWI  HO2   O2   C7    108.37  3.000
 SWI  H62A  C6   H61A  106.40  3.000
 SWI  H62A  C6   C5    112.15  3.000
 SWI  H61A  C6   C5    107.48  3.000
 SWI  H62A  C6   C7    109.17  3.000
 SWI  H61A  C6   C7    107.52  3.000
 SWI  C5    C6   C7    113.74  3.000
 SWI  H5    C5   C4    118.13  3.000
 SWI  H5    C5   C6    114.28  3.000
 SWI  C4    C5   C6    127.58  3.000
 SWI  C3    C4   C33   113.91  3.000
 SWI  C3    C4   C5    121.18  3.000
 SWI  C33   C4   C5    124.90  3.000
 SWI  H333  C33  H332  107.49  3.000
 SWI  H333  C33  H331  107.89  3.000
 SWI  H332  C33  H331  106.83  3.000
 SWI  H333  C33  C4    113.30  3.000
 SWI  H332  C33  C4    110.56  3.000
 SWI  H331  C33  C4    110.50  3.000
 SWI  H3    C3   C2    118.57  3.000
 SWI  H3    C3   C4    115.03  3.000
 SWI  C2    C3   C4    126.39  3.000
 SWI  H2    C2   C1    114.77  3.000
 SWI  H2    C2   C3    120.89  3.000
 SWI  C1    C2   C3    124.34  3.000
 SWI  O17   C1   O1    124.12  3.000
 SWI  O17   C1   C2    114.00  3.000
 SWI  O1    C1   C2    121.86  3.000
 SWI  H41   C41  C42   122.07  3.000
 SWI  H41   C41  C40   117.28  3.000
 SWI  C42   C41  C40   120.64  3.000
 SWI  H42   C42  C43   117.42  3.000
 SWI  H42   C42  C41   117.49  3.000
 SWI  C43   C42  C41   125.09  3.000
 SWI  C44   C43  C72   120.41  3.000
 SWI  C44   C43  C42   121.59  3.000
 SWI  C72   C43  C42   118.00  3.000
 SWI  H723  C72  H722  106.85  3.000
 SWI  H723  C72  H721  107.57  3.000
 SWI  H722  C72  H721  108.12  3.000
 SWI  H723  C72  C43   111.27  3.000
 SWI  H722  C72  C43   111.56  3.000
 SWI  H721  C72  C43   111.24  3.000
 SWI  H44   C44  C45   114.50  3.000
 SWI  H44   C44  C43   116.97  3.000
 SWI  C45   C44  C43   128.50  3.000
 SWI  H452  C45  H451  106.40  3.000
 SWI  H452  C45  C46   109.53  3.000
 SWI  H451  C45  C46   107.88  3.000
 SWI  H452  C45  C44   112.43  3.000
 SWI  H451  C45  C44   107.49  3.000
 SWI  C46   C45  C44   112.79  3.000
 SWI  H46   C46  C47   107.91  3.000
 SWI  H46   C46  O12   109.15  3.000
 SWI  C47   C46  O12   113.27  3.000
 SWI  H46   C46  C45   108.37  3.000
 SWI  C47   C46  C45   111.65  3.000
 SWI  O12   C46  C45   106.39  3.000
 SWI  HO12  O12  C46   108.44  3.000
 SWI  H472  C47  H471  106.05  3.000
 SWI  H472  C47  C48   107.78  3.000
 SWI  H471  C47  C48   110.56  3.000
 SWI  H472  C47  C46   107.41  3.000
 SWI  H471  C47  C46   110.29  3.000
 SWI  C48   C47  C46   114.32  3.000
 SWI  H48   C48  C49   107.31  3.000
 SWI  H48   C48  O13   105.07  3.000
 SWI  C49   C48  O13   111.72  3.000
 SWI  H48   C48  C47   107.53  3.000
 SWI  C49   C48  C47   112.16  3.000
 SWI  O13   C48  C47   112.55  3.000
 SWI  C52   O13  C48   114.45  3.000
 SWI  H52   C52  C53   109.25  3.000
 SWI  H52   C52  C51   107.13  3.000
 SWI  C53   C52  C51   113.27  3.000
 SWI  H52   C52  O13   109.46  3.000
 SWI  C53   C52  O13   108.28  3.000
 SWI  C51   C52  O13   109.40  3.000
 SWI  H512  C51  H511  106.18  3.000
 SWI  H512  C51  C50   110.05  3.000
 SWI  H511  C51  C50   110.92  3.000
 SWI  H512  C51  C52   109.35  3.000
 SWI  H511  C51  C52   110.86  3.000
 SWI  C50   C51  C52   109.43  3.000
 SWI  H50   C50  C49   120.06  3.000
 SWI  H50   C50  C51   118.46  3.000
 SWI  C49   C50  C51   121.47  3.000
 SWI  H49   C49  C50   120.96  3.000
 SWI  H49   C49  C48   116.28  3.000
 SWI  C50   C49  C48   122.73  3.000
 SWI  H532  C53  H531  106.30  3.000
 SWI  H532  C53  C54   111.08  3.000
 SWI  H531  C53  C54   109.97  3.000
 SWI  H532  C53  C52   108.34  3.000
 SWI  H531  C53  C52   108.53  3.000
 SWI  C54   C53  C52   112.40  3.000
 SWI  H54   C54  C55   108.69  3.000
 SWI  H54   C54  O14   108.00  3.000
 SWI  C55   C54  O14   108.37  3.000
 SWI  H54   C54  C53   107.01  3.000
 SWI  C55   C54  C53   112.05  3.000
 SWI  O14   C54  C53   112.58  3.000
 SWI  C77   O14  C54   114.13  3.000
 SWI  H773  C77  H772  107.72  3.000
 SWI  H773  C77  H771  108.27  3.000
 SWI  H772  C77  H771  107.93  3.000
 SWI  H773  C77  O14   111.92  3.000
 SWI  H772  C77  O14   113.05  3.000
 SWI  H771  C77  O14   107.78  3.000
 SWI  H55   C55  C56   105.69  3.000
 SWI  H55   C55  C73   107.35  3.000
 SWI  C56   C55  C73   113.23  3.000
 SWI  H55   C55  C54   107.57  3.000
 SWI  C56   C55  C54   110.80  3.000
 SWI  C73   C55  C54   111.79  3.000
 SWI  H733  C73  H732  107.62  3.000
 SWI  H733  C73  H731  107.67  3.000
 SWI  H732  C73  H731  106.82  3.000
 SWI  H733  C73  C55   112.13  3.000
 SWI  H732  C73  C55   111.60  3.000
 SWI  H731  C73  C55   110.76  3.000
 SWI  H56   C56  C57   108.73  3.000
 SWI  H56   C56  O15   110.48  3.000
 SWI  C57   C56  O15   106.78  3.000
 SWI  H56   C56  C55   107.78  3.000
 SWI  C57   C56  C55   112.45  3.000
 SWI  O15   C56  C55   110.63  3.000
 SWI  HO15  O15  C56   111.47  3.000
 SWI  H572  C57  H571  106.06  3.000
 SWI  H572  C57  C58   109.51  3.000
 SWI  H571  C57  C58   107.60  3.000
 SWI  H572  C57  C56   109.23  3.000
 SWI  H571  C57  C56   109.22  3.000
 SWI  C58   C57  C56   114.85  3.000
 SWI  H58   C58  C59   108.34  3.000
 SWI  H58   C58  O16   110.01  3.000
 SWI  C59   C58  O16   111.75  3.000
 SWI  H58   C58  C57   106.32  3.000
 SWI  C59   C58  C57   113.91  3.000
 SWI  O16   C58  C57   106.36  3.000
 SWI  HO16  O16  C58   107.47  3.000
 SWI  H59   C59  C60   107.76  3.000
 SWI  H59   C59  C74   108.54  3.000
 SWI  C60   C59  C74   110.30  3.000
 SWI  H59   C59  C58   106.78  3.000
 SWI  C60   C59  C58   111.47  3.000
 SWI  C74   C59  C58   111.80  3.000
 SWI  H743  C74  H742  107.55  3.000
 SWI  H743  C74  H741  106.39  3.000
 SWI  H742  C74  H741  107.65  3.000
 SWI  H743  C74  C59   111.42  3.000
 SWI  H742  C74  C59   111.82  3.000
 SWI  H741  C74  C59   111.74  3.000
 SWI  H60   C60  C61   108.57  3.000
 SWI  H60   C60  O17   109.69  3.000
 SWI  C61   C60  O17   106.34  3.000
 SWI  H60   C60  C59   108.81  3.000
 SWI  C61   C60  C59   114.34  3.000
 SWI  O17   C60  C59   109.03  3.000
 SWI  C60   O17  C1    122.12  3.000
 SWI  H61   C61  C62   107.34  3.000
 SWI  H61   C61  C75   107.00  3.000
 SWI  C62   C61  C75   110.75  3.000
 SWI  H61   C61  C60   104.95  3.000
 SWI  C62   C61  C60   113.86  3.000
 SWI  C75   C61  C60   112.41  3.000
 SWI  H753  C75  H752  108.15  3.000
 SWI  H753  C75  H751  107.21  3.000
 SWI  H752  C75  H751  107.14  3.000
 SWI  H753  C75  C61   111.80  3.000
 SWI  H752  C75  C61   111.70  3.000
 SWI  H751  C75  C61   110.62  3.000
 SWI  H62   C62  C63   107.00  3.000
 SWI  H62   C62  O18   109.07  3.000
 SWI  C63   C62  O18   110.46  3.000
 SWI  H62   C62  C61   107.54  3.000
 SWI  C63   C62  C61   112.72  3.000
 SWI  O18   C62  C61   109.91  3.000
 SWI  HO18  O18  C62   107.98  3.000
 SWI  H63   C63  C64   107.80  3.000
 SWI  H63   C63  C76   106.88  3.000
 SWI  C64   C63  C76   112.07  3.000
 SWI  H63   C63  C62   105.75  3.000
 SWI  C64   C63  C62   112.36  3.000
 SWI  C76   C63  C62   111.54  3.000
 SWI  H763  C76  H762  107.89  3.000
 SWI  H763  C76  H761  107.08  3.000
 SWI  H762  C76  H761  107.17  3.000
 SWI  H763  C76  C63   111.45  3.000
 SWI  H762  C76  C63   111.67  3.000
 SWI  H761  C76  C63   111.34  3.000
 SWI  H642  C64  H641  106.21  3.000
 SWI  H642  C64  C65   108.37  3.000
 SWI  H641  C64  C65   109.05  3.000
 SWI  H642  C64  C63   109.42  3.000
 SWI  H641  C64  C63   109.32  3.000
 SWI  C65   C64  C63   114.17  3.000
 SWI  H652  C65  H651  105.72  3.000
 SWI  H652  C65  C66   111.87  3.000
 SWI  H651  C65  C66   106.37  3.000
 SWI  H652  C65  C64   109.65  3.000
 SWI  H651  C65  C64   110.43  3.000
 SWI  C66   C65  C64   112.53  3.000
 SWI  H66   C66  C67   107.77  3.000
 SWI  H66   C66  O19   104.50  3.000
 SWI  C67   C66  O19   110.93  3.000
 SWI  H66   C66  C65   106.69  3.000
 SWI  C67   C66  C65   113.15  3.000
 SWI  O19   C66  C65   113.18  3.000
 SWI  C70   O19  C66   115.03  3.000
 SWI  H70   C70  C69   108.25  3.000
 SWI  H70   C70  C71   108.33  3.000
 SWI  C69   C70  C71   112.08  3.000
 SWI  H70   C70  O19   109.96  3.000
 SWI  C69   C70  O19   110.71  3.000
 SWI  C71   C70  O19   107.48  3.000
 SWI  H713  C71  H712  108.48  3.000
 SWI  H713  C71  H711  107.99  3.000
 SWI  H712  C71  H711  107.85  3.000
 SWI  H713  C71  C70   111.06  3.000
 SWI  H712  C71  C70   111.21  3.000
 SWI  H711  C71  C70   110.13  3.000
 SWI  H692  C69  H691  107.53  3.000
 SWI  H692  C69  C68   109.47  3.000
 SWI  H691  C69  C68   110.34  3.000
 SWI  H692  C69  C70   109.32  3.000
 SWI  H691  C69  C70   109.39  3.000
 SWI  C68   C69  C70   110.73  3.000
 SWI  H68   C68  O20   109.20  3.000
 SWI  H68   C68  C67   109.32  3.000
 SWI  O20   C68  C67   112.75  3.000
 SWI  H68   C68  C69   108.56  3.000
 SWI  O20   C68  C69   107.79  3.000
 SWI  C67   C68  C69   109.14  3.000
 SWI  H672  C67  H671  107.16  3.000
 SWI  H672  C67  C68   111.75  3.000
 SWI  H671  C67  C68   108.30  3.000
 SWI  H672  C67  C66   108.74  3.000
 SWI  H671  C67  C66   109.06  3.000
 SWI  C68   C67  C66   111.70  3.000
 SWI  C78   O20  C68   114.58  3.000
 SWI  H783  C78  H782  107.77  3.000
 SWI  H783  C78  H781  108.20  3.000
 SWI  H782  C78  H781  107.91  3.000
 SWI  H783  C78  O20   111.99  3.000
 SWI  H782  C78  O20   113.10  3.000
 SWI  H781  C78  O20   107.70  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
 SWI  Var_01  C43   C42  C41  C40   178.99   0.0  0
 SWI  Var_02  C3    C4   C5   C6   -176.88   0.0  0
 SWI  Var_03  C1    C2   C3   C4   -178.30   0.0  0
 SWI  Var_04  C45   C44  C43  C42    -4.31   0.0  0
 SWI  Var_05  C42   C41  C40  O7    169.23  30.0  1
 SWI  Var_06  C41   C40  O7   C21  -177.51  30.0  1
 SWI  Var_07  C10   C11  C12  C13    15.52  30.0  1
 SWI  Var_08  C9    C10  C11  C12     2.22  30.0  1
 SWI  Var_09  C4    C5   C6   C7   -133.83  30.0  1
 SWI  Var_10  C2    C3   C4   C5     24.25  30.0  1
 SWI  Var_11  O17   C1   C2   C3    -13.36  30.0  1
 SWI  Var_12  C60   O17  C1   C2    175.58  30.0  1
 SWI  Var_13  C44   C43  C42  C41   173.29  30.0  1
 SWI  Var_14  C46   C45  C44  C43   119.82  30.0  1
 SWI  Var_15  C51   C50  C49  C48     4.41  30.0  1
 SWI  Var_16  C49   C50  C51  C52    17.56  30.0  1
 SWI  Var_17  C33   C4   C5   C6      3.64   0.0  0
 SWI  Var_18  C45   C44  C43  C72   175.98   0.0  0
 SWI  Var_19  C21   O7   C40  O11     2.39  30.0  1
 SWI  Var_20  C42   C41  C40  O11   -10.67  30.0  1
 SWI  Var_21  C2    C3   C4   C33  -156.21  30.0  1
 SWI  Var_22  O1    C1   C2   C3    168.15  30.0  1
 SWI  Var_23  C60   O17  C1   O1     -5.97  30.0  1
 SWI  Var_24  C72   C43  C42  C41    -6.99  30.0  1
 SWI  Var_25  H42   C42  C41  C40    -0.21   0.0  0
 SWI  Var_26  H2    C2   C3   C4      0.80   0.0  0
 SWI  Var_27  H5    C5   C4   C3      1.80   0.0  0
 SWI  Var_28  H3    C3   C2   C1      3.08   0.0  0
 SWI  Var_29  H44   C44  C43  C42   177.97   0.0  0
 SWI  Var_30  H41   C41  C42  C43    -2.30   0.0  0
 SWI  Var_31  H41   C41  C40  O7     -9.53  30.0  1
 SWI  Var_32  H11   C11  C12  C13  -164.08  30.0  1
 SWI  Var_33  H10   C10  C11  C12  -178.28  30.0  1
 SWI  Var_34  H121  C12  C11  C10  -107.05  30.0  1
 SWI  Var_35  H122  C12  C11  C10   136.41  30.0  1
 SWI  Var_36  H11   C11  C10  C9   -178.19  30.0  1
 SWI  Var_37  H5    C5   C6   C7     47.45  30.0  1
 SWI  Var_38  H3    C3   C4   C5   -157.09  30.0  1
 SWI  Var_39  H61A  C6   C5   C4    107.27  30.0  1
 SWI  Var_40  H62A  C6   C5   C4     -9.34  30.0  1
 SWI  Var_41  H451  C45  C44  C43  -121.39  30.0  1
 SWI  Var_42  H452  C45  C44  C43    -4.62  30.0  1
 SWI  Var_43  H42   C42  C43  C44    -7.51  30.0  1
 SWI  Var_44  H44   C44  C45  C46   -62.40  30.0  1
 SWI  Var_45  H50   C50  C49  C48  -177.08  30.0  1
 SWI  Var_46  H50   C50  C51  C52  -160.97  30.0  1
 SWI  Var_47  H49   C49  C50  C51  -177.62  30.0  1
 SWI  Var_48  H511  C51  C50  C49  -105.06  30.0  1
 SWI  Var_49  H512  C51  C50  C49   137.74  30.0  1
 SWI  Var_50  H2    C2   C1   O17   167.49  30.0  1
 SWI  Var_51  H5    C5   C4   C33  -177.69   0.0  0
 SWI  Var_52  H44   C44  C43  C72    -1.75   0.0  0
 SWI  Var_53  H41   C41  C40  O11   170.56  30.0  1
 SWI  Var_54  H331  C33  C4   C5    126.37  30.0  3
 SWI  Var_55  H332  C33  C4   C5   -115.57  30.0  3
 SWI  Var_56  H333  C33  C4   C5      5.17  30.0  3
 SWI  Var_57  H3    C3   C4   C33    22.45  30.0  1
 SWI  Var_58  H331  C33  C4   C3    -53.15  30.0  3
 SWI  Var_59  H332  C33  C4   C3     64.91  30.0  3
 SWI  Var_60  H333  C33  C4   C3   -174.35  30.0  3
 SWI  Var_61  H2    C2   C1   O1    -11.00  30.0  1
 SWI  Var_62  H721  C72  C43  C42  -176.10  30.0  3
 SWI  Var_63  H722  C72  C43  C42   -55.27  30.0  3
 SWI  Var_64  H723  C72  C43  C42    63.96  30.0  3
 SWI  Var_65  H42   C42  C43  C72   172.21  30.0  1
 SWI  Var_66  H721  C72  C43  C44     3.63  30.0  3
 SWI  Var_67  H722  C72  C43  C44   124.46  30.0  3
 SWI  Var_68  H723  C72  C43  C44  -116.31  30.0  3
 SWI  Var_69  H2    C2   C3   H3   -177.82   0.0  0
 SWI  Var_70  H42   C42  C41  H41   178.50   0.0  0
 SWI  Var_71  C27   C26  C25  C24  -171.29  30.0  3
 SWI  Var_72  C66   C65  C64  C63  -171.79  30.0  3
 SWI  Var_73  H251  C25  C26  C27    65.08  30.0  1
 SWI  Var_74  H252  C25  C26  C27   -50.43  30.0  1
 SWI  Var_75  H391  C39  O10  C29   179.29  30.0  3
 SWI  Var_76  H392  C39  O10  C29   -62.24  30.0  3
 SWI  Var_77  H393  C39  O10  C29    60.82  30.0  3
 SWI  Var_78  H381  C38  O4   C15   175.06  30.0  3
 SWI  Var_79  H382  C38  O4   C15   -65.77  30.0  3
 SWI  Var_80  H383  C38  O4   C15    56.11  30.0  3
 SWI  Var_81  H771  C77  O14  C54   178.34  30.0  3
 SWI  Var_82  H772  C77  O14  C54   -62.47  30.0  3
 SWI  Var_83  H773  C77  O14  C54    59.38  30.0  3
 SWI  Var_84  H641  C64  C65  C66    65.62  30.0  1
 SWI  Var_85  H642  C64  C65  C66   -49.59  30.0  1
 SWI  Var_86  H781  C78  O20  C68   173.53  30.0  3
 SWI  Var_87  H782  C78  O20  C68   -67.33  30.0  3
 SWI  Var_88  H783  C78  O20  C68    54.69  30.0  3
 SWI  Var_89  H261  C26  C25  C24   -52.26  30.0  3
 SWI  Var_90  H262  C26  C25  C24    63.45  30.0  3
 SWI  Var_91  H651  C65  C64  C63   -53.10  30.0  3
 SWI  Var_92  H652  C65  C64  C63    63.01  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
 SWI  chir_01  C21  O7   C22  C20  positiv
 SWI  chir_02  C22  C21  C23  C36  positiv
 SWI  chir_03  C23  O8   C22  C24  positiv
 SWI  chir_04  C24  C23  C25  C37  positiv
 SWI  chir_05  C27  O9   C28  C26  positiv
 SWI  chir_06  C31  O9   C32  C30  negativ
 SWI  chir_07  C29  O10  C30  C28  positiv
 SWI  chir_08  C20  C21  C35  C19  negativ
 SWI  chir_09  C19  O6   C20  C18  negativ
 SWI  chir_10  C17  O5   C16  C18  positiv
 SWI  chir_11  C16  C17  C34  C15  positiv
 SWI  chir_12  C15  O4   C14  C16  negativ
 SWI  chir_13  C13  O3   C14  C12  positiv
 SWI  chir_14  C9   O3   C10  C8   negativ
 SWI  chir_15  C7   O2   C8   C6   positiv
 SWI  chir_16  C46  C45  O12  C47  negativ
 SWI  chir_17  C48  O13  C49  C47  negativ
 SWI  chir_18  C52  O13  C53  C51  positiv
 SWI  chir_19  C54  O14  C55  C53  positiv
 SWI  chir_20  C55  C54  C73  C56  negativ
 SWI  chir_21  C56  O15  C55  C57  positiv
 SWI  chir_22  C58  O16  C59  C57  negativ
 SWI  chir_23  C59  C58  C74  C60  positiv
 SWI  chir_24  C60  O17  C59  C61  negativ
 SWI  chir_25  C61  C60  C75  C62  negativ
 SWI  chir_26  C62  O18  C61  C63  positiv
 SWI  chir_27  C63  C64  C76  C62  negativ
 SWI  chir_28  C66  O19  C67  C65  positiv
 SWI  chir_29  C70  O19  C71  C69  negativ
 SWI  chir_30  C68  O20  C69  C67  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
 SWI  plan-1  O11  0.020
 SWI  plan-1  C40  0.020
 SWI  plan-1  O7   0.020
 SWI  plan-1  C41  0.020
 SWI  plan-2  C6   0.020
 SWI  plan-2  C5   0.020
 SWI  plan-2  C4   0.020
 SWI  plan-2  C33  0.020
 SWI  plan-2  C3   0.020
 SWI  plan-2  H5   0.020
 SWI  plan-3  C4   0.020
 SWI  plan-3  C3   0.020
 SWI  plan-3  C2   0.020
 SWI  plan-3  C1   0.020
 SWI  plan-3  H3   0.020
 SWI  plan-3  H2   0.020
 SWI  plan-4  C2   0.020
 SWI  plan-4  C1   0.020
 SWI  plan-4  O1   0.020
 SWI  plan-4  O17  0.020
 SWI  plan-5  C40  0.020
 SWI  plan-5  C41  0.020
 SWI  plan-5  C42  0.020
 SWI  plan-5  C43  0.020
 SWI  plan-5  H41  0.020
 SWI  plan-5  H42  0.020
 SWI  plan-6  C42  0.020
 SWI  plan-6  C43  0.020
 SWI  plan-6  C72  0.020
 SWI  plan-6  C44  0.020
 SWI  plan-6  C45  0.020
 SWI  plan-6  H44  0.020

