# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jan 24 20:36:56 2023
#   Inital geometry file: a 615 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c2Cc3cc(Cc4ccc(cc4)[S]([O-])(=O)=O)cc(Cc5cc(Cc6ccc(cc6)[S]([O-])(=O)=O)cc(Cc7cc(Cc8ccc(cc8)[S]([O-])(=O)=O)cc(Cc9cc(Cc%10ccc(cc%10)[S]([O-])(=O)=O)cc(Cc%11cc(Cc%12ccc(cc%12)[S]([O-])(=O)=O)cc(Cc%13cc(Cc%14ccc(cc%14)[S]([O-])(=O)=O)cc(Cc%15cc(Cc%16ccc(cc%16)[S]([O-])(=O)=O)cc(Cc1cc(Cc%17ccc(cc%17)[S]([O-])(=O)=O)c2)c%15O)c%13O)c%11O)c9O)c7O)c5O)c3O
#
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
 T8W  T8W  "4-[[49,50,51,52,53,54,55,56-octahydroxy-11,17,23,29,35,41,47-heptakis[(4-sulfonatophenyl)methyl]-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39,41,43(50),45,47-tetracosaenyl]methyl]benzenesulfonate"  ligand  240  152  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T8W
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
 T8W  O17  O  OS     0  -0.772   6.9417  68.2165    9.5445
 T8W  C8E  C  CR6    0   0.127  13.0431  71.8036   -3.4384
 T8W  C1L  C  CR6    0   0.073  12.9215  66.4797    3.9715
 T8W  C1M  C  CR6    0   0.224  12.5219  66.5261    2.6381
 T8W  O13  O  OS     0  -0.783  13.8055  67.8473   11.0131
 T8W  C8M  C  CR6    0   0.320  13.7803  67.6293   -0.6539
 T8W  O14  O  OS    -1  -0.818  12.1103  69.4607   11.7850
 T8W  O15  O  OS     0  -0.753   8.5793  69.0547   11.1811
 T8W  O16  O  OS    -1  -0.694   7.0566  67.2280   11.7981
 T8W  C1K  C  CR16   0  -0.347  12.6467  67.5792    4.7840
 T8W  O11  O  OS    -1  -0.723  12.9604  73.0204   -8.5116
 T8W  C1C  C  CR6    0   0.109  12.0393  68.7236    4.2929
 T8W  C1B  C  CR16   0  -0.322  11.7149  68.7565    2.9397
 T8W  C8J  C  CR16   0  -0.200  11.8785  71.2407   -3.9611
 T8W  O20  O  OS     0  -0.645  14.4138  51.6480    3.6140
 T8W  O19  O  OS    -1  -0.727  12.8054  50.5739    5.1414
 T8W  O9   O  OS     0  -0.817  10.6955  72.1716   -8.0414
 T8W  C8B  C  CR16   0  -0.282  14.5638  69.5063   -1.9266
 T8W  C8C  C  CR6    0  -0.054  13.5014  70.2863   -1.4814
 T8W  C8K  C  CR16   0  -0.271  12.5804  69.6976   -0.6294
 T8W  C8L  C  CR6    0  -0.032  12.6860  68.3725   -0.2119
 T8W  C8A  C  CR6    0  -0.006  14.7252  68.1895   -1.5257
 T8W  O2   O  OH1    0  -0.640  13.9740  66.3266   -0.3298
 T8W  C8   C  CH2    0  -0.627  15.9039  67.3928   -2.0437
 T8W  O1   O  OH1    0  -0.626  12.6935  65.4782    1.7861
 T8W  C4C  C  CR6    0   0.021  13.0383  55.4242    0.6152
 T8W  C4   C  CH2    0  -0.775  14.6132  58.3583    2.4458
 T8W  C6   C  CH2    0  -0.646  16.2098  60.0355   -4.6552
 T8W  C2   C  CH2    0  -0.651  13.6860  65.3147    4.5591
 T8W  C8I  C  CR16   0  -0.242  11.6007  71.3056   -5.3143
 T8W  C8H  C  CR6    0  -0.240  12.4925  71.9322   -6.1796
 T8W  C8G  C  CR16   0  -0.254  13.6440  72.5151   -5.6736
 T8W  C8F  C  CR16   0  -0.242  13.9146  72.4453   -4.3113
 T8W  C1D  C  CH2    0  -0.550  11.7171  69.9316    5.1485
 T8W  C1E  C  CR6    0  -0.020  12.0944  69.7984    6.5947
 T8W  C1J  C  CR16   0  -0.296  13.4016  70.0413    7.0087
 T8W  C1I  C  CR16   0  -0.215  13.7694  69.8910    8.3351
 T8W  C4A  C  CR6    0   0.152  13.8985  57.5732    1.3657
 T8W  C6A  C  CR6    0   0.068  15.5324  61.0221   -5.5814
 T8W  C2A  C  CR6    0   0.166  12.8471  64.3086    5.3125
 T8W  C1H  C  CR6    0  -0.195  12.8254  69.5006    9.2764
 T8W  C1G  C  CR16   0  -0.226  11.5154  69.2642    8.8834
 T8W  C1F  C  CR16   0  -0.231  11.1590  69.4094    7.5489
 T8W  C4B  C  CR16   0  -0.295  13.7025  56.2067    1.5492
 T8W  C6B  C  CR16   0  -0.326  15.4511  60.7265   -6.9384
 T8W  C2B  C  CR16   0  -0.418  12.7406  64.4010    6.6949
 T8W  C6C  C  CR6    0   0.091  14.7901  61.5518   -7.8348
 T8W  C2C  C  CR6    0   0.367  12.0016  63.4858    7.4364
 T8W  C4K  C  CR16   0  -0.345  12.5934  56.0350   -0.5503
 T8W  C6K  C  CR16   0  -0.443  14.2204  62.7252   -7.3453
 T8W  C2K  C  CR16   0  -0.407  11.4160  62.4189    6.7703
 T8W  C4L  C  CR6    0   0.078  12.7692  57.3937   -0.7805
 T8W  C6L  C  CR6    0   0.214  14.2897  63.0696   -6.0007
 T8W  C2L  C  CR6    0   0.133  11.5112  62.2741    5.3879
 T8W  C1   C  CH2    0  -0.644  11.5850  67.7803    0.6384
 T8W  C5   C  CH2    0  -0.613  12.3107  57.9939   -2.0881
 T8W  C7   C  CH2    0  -0.615  13.6577  64.3403   -5.4853
 T8W  C3   C  CH2    0  -0.732  10.9391  61.0397    4.7265
 T8W  C1A  C  CR6    0   0.058  11.9446  67.6791    2.0998
 T8W  C5A  C  CR6    0  -0.011  13.3984  57.9404   -3.1392
 T8W  C7A  C  CR6    0  -0.044  14.6795  65.3825   -5.0749
 T8W  C3A  C  CR6    0   0.096  11.9488  59.9118    4.6912
 T8W  C5B  C  CR16   0  -0.342  13.5006  56.8037   -3.9395
 T8W  C7B  C  CR16   0  -0.257  15.5360  65.8949   -6.0459
 T8W  C3B  C  CR16   0  -0.400  11.9877  59.0149    5.7566
 T8W  O10  O  OS     0  -0.728  12.5400  70.5910   -8.4005
 T8W  O12  O  OS     0  -0.624  14.3842  70.2302   11.2277
 T8W  O18  O  OS     0  -0.785  15.1558  50.8519    5.8147
 T8W  O21  O  OS     0  -0.857   7.0029  53.4878    4.3041
 T8W  O22  O  OS    -1  -0.596   8.7854  52.8317    5.8677
 T8W  O23  O  OS     0  -0.734   7.8117  51.1573    4.3509
 T8W  O24  O  OS    -1  -0.775  16.5850  57.8610  -11.4685
 T8W  O25  O  OS     0  -0.737  14.8395  56.3387  -12.3165
 T8W  O26  O  OS     0  -0.774  17.1144  55.4966  -11.8776
 T8W  O27  O  OS     0  -0.758   9.8908  57.2307  -11.8689
 T8W  O28  O  OS     0  -0.713   9.0474  57.4654   -9.5630
 T8W  O29  O  OS    -1  -0.697  10.8426  55.8623  -10.0594
 T8W  O30  O  OS    -1  -0.806  16.7960  73.7740   -5.3812
 T8W  O31  O  OS     0  -0.796  16.0412  73.9007   -7.7194
 T8W  O32  O  OS     0  -0.640  18.4443  73.9966   -7.1899
 T8W  S1   S  S      0   1.373  12.1455  71.9354   -7.9362
 T8W  S2   S  S      0   1.361  13.3224  69.2393   10.9776
 T8W  S3   S  S      0   1.355   7.7858  67.9035   10.7107
 T8W  S4   S  S      0   1.395  14.0356  51.3719    5.0121
 T8W  S5   S  S      0   1.362   8.1324  52.5788    4.5698
 T8W  S6   S  S      0   1.388  16.0738  56.4795  -11.5251
 T8W  S7   S  S      0   1.379  10.1911  57.1337  -10.4301
 T8W  S8   S  S      0   1.398  17.1156  73.4987   -6.7943
 T8W  C5C  C  CR6    0   0.139  14.4784  56.6653   -4.9130
 T8W  C7C  C  CR6    0   0.064  16.4840  66.8661   -5.7610
 T8W  C3C  C  CR6    0   0.158  12.8802  57.9561    5.8026
 T8W  C5K  C  CR16   0  -0.332  15.3601  57.7248   -5.0960
 T8W  C7K  C  CR16   0  -0.351  16.5641  67.3214   -4.4509
 T8W  C3K  C  CR16   0  -0.373  13.7436  57.7911    4.7251
 T8W  C5L  C  CR6    0   0.085  15.2895  58.8819   -4.3341
 T8W  C7L  C  CR6    0   0.068  15.7353  66.8429   -3.4457
 T8W  C3L  C  CR6    0   0.181  13.7263  58.6438    3.6319
 T8W  C5M  C  CR6    0   0.276  14.3103  58.9775   -3.3381
 T8W  C7M  C  CR6    0   0.243  14.7793  65.8600   -3.7663
 T8W  C3M  C  CR6    0   0.216  12.8342  59.7192    3.6272
 T8W  C4M  C  CR6    0   0.241  13.4013  58.1624    0.1989
 T8W  C6M  C  CR6    0   0.249  14.9357  62.1968   -5.1139
 T8W  C2M  C  CR6    0   0.196  12.1866  63.2573    4.6759
 T8W  C4D  C  CH2    0  -0.570  12.7699  53.9720    0.8781
 T8W  C6D  C  CH2    0  -0.545  14.6431  61.1369   -9.2701
 T8W  C4E  C  CR6    0   0.117  11.5587  53.6769    1.7307
 T8W  C6E  C  CR6    0   0.055  13.4744  60.2117   -9.5353
 T8W  C2E  C  CR6    0   0.142  10.8336  64.7574    9.3028
 T8W  C4J  C  CR16   0  -0.226  10.7524  54.6622    2.2912
 T8W  C6J  C  CR16   0  -0.272  12.6719  59.7001   -8.5202
 T8W  C2J  C  CR16   0  -0.274  10.9815  65.4158   10.5229
 T8W  C4I  C  CR16   0  -0.180   9.6840  54.3249    3.1114
 T8W  C6I  C  CR16   0  -0.230  11.6521  58.8014   -8.7996
 T8W  C2I  C  CR16   0  -0.253  10.0691  66.3683   10.9430
 T8W  C4H  C  CR6    0  -0.258   9.4030  52.9913    3.3805
 T8W  C6H  C  CR6    0  -0.278  11.4191  58.3933  -10.1038
 T8W  C2H  C  CR6    0  -0.221   8.9834  66.6962   10.1392
 T8W  C4G  C  CR16   0  -0.265  10.1827  51.9990    2.8049
 T8W  C6G  C  CR16   0  -0.228  12.2029  58.9043  -11.1317
 T8W  C2G  C  CR16   0  -0.232   8.8307  66.0656    8.9128
 T8W  C4F  C  CR16   0  -0.291  11.2461  52.3450    1.9900
 T8W  C6F  C  CR16   0  -0.253  13.2151  59.8062  -10.8445
 T8W  C2F  C  CR16   0  -0.237   9.7490  65.1051    8.5014
 T8W  C5D  C  CH2    0  -0.541  14.6052  55.3891   -5.7155
 T8W  C7D  C  CH2    0  -0.544  17.3961  67.4088   -6.8368
 T8W  C3D  C  CH2    0  -0.589  12.9206  57.0176    6.9896
 T8W  C5E  C  CR6    0   0.054  14.9379  55.6152   -7.1647
 T8W  C7E  C  CR6    0  -0.007  17.3727  68.9153   -6.8947
 T8W  C3E  C  CR6    0   0.106  13.1568  55.5869    6.5909
 T8W  C5J  C  CR16   0  -0.224  16.2562  55.5092   -7.6032
 T8W  C7J  C  CR16   0  -0.167  16.2814  69.5737   -7.4555
 T8W  C3J  C  CR16   0  -0.262  12.1241  54.7930    6.0953
 T8W  C5I  C  CR16   0  -0.241  16.5948  55.7546   -8.9244
 T8W  C7I  C  CR16   0  -0.274  16.2085  70.9589   -7.4678
 T8W  C3I  C  CR16   0  -0.226  12.3683  53.5008    5.6520
 T8W  C5H  C  CR6    0  -0.310  15.6080  56.1014   -9.8375
 T8W  C7H  C  CR6    0  -0.243  17.2296  71.7124   -6.9037
 T8W  C3H  C  CR6    0  -0.297  13.6604  52.9851    5.6971
 T8W  C5G  C  CR16   0  -0.195  14.2871  56.1945   -9.4219
 T8W  C7G  C  CR16   0  -0.272  18.3319  71.0700   -6.3519
 T8W  C3G  C  CR16   0  -0.218  14.6906  53.7572    6.2120
 T8W  C5F  C  CR16   0  -0.275  13.9599  55.9570   -8.0937
 T8W  C7F  C  CR16   0  -0.265  18.4020  69.6840   -6.3554
 T8W  C3F  C  CR16   0  -0.245  14.4347  55.0431    6.6597
 T8W  H1   H  HCH2   0   0.226  14.2402  72.2818   -1.7369
 T8W  H2   H  HCH2   0   0.297  12.5303  72.1884   -1.3961
 T8W  H3   H  HCR6   0   0.251  12.9520  67.5327    5.8226
 T8W  H4   H  HCR6   0   0.233  11.2637  69.6515    2.5234
 T8W  H5   H  HCR6   0   0.262  11.1800  70.7421   -3.2992
 T8W  H6   H  HCR6   0   0.273  15.2924  69.9310   -2.6065
 T8W  H7   H  HCR6   0   0.248  11.7309  70.2768   -0.2835
 T8W  H8   H  HOH1   0   0.483  13.4025  65.9885    0.3909
 T8W  H9   H  HCH2   0   0.271  16.1654  66.5915   -1.3511
 T8W  H10  H  HCH2   0   0.291  16.7742  68.0513   -2.0582
 T8W  H11  H  HOH1   0   0.456  12.8133  64.6368    2.2599
 T8W  H12  H  HCH2   0   0.285  15.4574  57.7566    2.7879
 T8W  H13  H  HCH2   0   0.221  15.0521  59.2761    2.0509
 T8W  H14  H  HCH2   0   0.275  17.0945  59.6407   -5.1574
 T8W  H15  H  HCH2   0   0.170  16.5759  60.5204   -3.7492
 T8W  H16  H  HCH2   0   0.262  14.2918  64.8134    3.8007
 T8W  H17  H  HCH2   0   0.321  14.4078  65.7258    5.2662
 T8W  H18  H  HCR6   0   0.232  10.6909  70.8591   -5.6946
 T8W  H19  H  HCR6   0   0.260  14.3382  73.0263   -6.3249
 T8W  H20  H  HCR6   0   0.217  14.8256  72.8930   -3.9330
 T8W  H21  H  HCH2   0   0.286  12.2177  70.8049    4.7200
 T8W  H22  H  HCH2   0   0.278  10.6460  70.1355    5.0721
 T8W  H23  H  HCR6   0   0.238  14.1426  70.3520    6.2814
 T8W  H24  H  HCR6   0   0.263  14.7900  70.0931    8.6330
 T8W  H25  H  HCR6   0   0.238  10.7604  68.9948    9.6104
 T8W  H26  H  HCR6   0   0.243  10.1340  69.2223    7.2503
 T8W  H27  H  HCR6   0   0.230  14.0718  55.7414    2.4595
 T8W  H28  H  HCR6   0   0.210  15.9037  59.8070   -7.3000
 T8W  H29  H  HCR6   0   0.242  13.2356  65.2220    7.2049
 T8W  H30  H  HCR6   0   0.244  12.0747  55.4425   -1.2969
 T8W  H31  H  HCR6   0   0.217  13.7015  63.3902   -8.0281
 T8W  H32  H  HCR6   0   0.265  10.8654  61.6745    7.3357
 T8W  H33  H  HCH2   0   0.309  10.7130  68.4284    0.5465
 T8W  H34  H  HCH2   0   0.245  11.2772  66.8096    0.2434
 T8W  H35  H  HCH2   0   0.272  11.9362  59.0095   -1.9472
 T8W  H36  H  HCH2   0   0.304  11.4628  57.4120   -2.4521
 T8W  H37  H  HCH2   0   0.240  13.0325  64.7628   -6.2759
 T8W  H38  H  HCH2   0   0.262  12.9893  64.1124   -4.6557
 T8W  H39  H  HCH2   0   0.244  10.5448  61.2446    3.7291
 T8W  H40  H  HCH2   0   0.316  10.0814  60.7079    5.3126
 T8W  H41  H  HCR6   0   0.238  12.7834  56.0034   -3.7887
 T8W  H42  H  HCR6   0   0.233  15.4490  65.5202   -7.0610
 T8W  H43  H  HCR6   0   0.217  11.2889  59.1563    6.5743
 T8W  H44  H  HOH1   0   0.483  13.9078  60.0081   -1.7239
 T8W  H45  H  HOH1   0   0.465  14.1330  65.5724   -1.9432
 T8W  H46  H  HOH1   0   0.416  12.6119  61.4380    2.7200
 T8W  H47  H  HOH1   0   0.470  13.4065  60.0154    0.7712
 T8W  H48  H  HOH1   0   0.461  14.9152  61.7511   -3.2507
 T8W  H49  H  HOH1   0   0.428  11.3530  63.1918    2.9268
 T8W  H50  H  HCR6   0   0.230  16.1203  57.6634   -5.8663
 T8W  H51  H  HCH2   0   0.256  11.4985  62.7316    9.3660
 T8W  H52  H  HCH2   0   0.215  12.7881  63.9033    9.3815
 T8W  H53  H  HCR6   0   0.261   9.6078  64.6256    7.5413
 T8W  H54  H  HCR6   0   0.228   8.0039  66.3244    8.2656
 T8W  H55  H  HCR6   0   0.242  11.8285  65.1797   11.1565
 T8W  H56  H  HCR6   0   0.267  10.2246  66.8727   11.8885
 T8W  H57  H  HCH2   0   0.264  13.7149  57.3340    7.6716
 T8W  H58  H  HCH2   0   0.207  11.9844  57.1025    7.5462
 T8W  H59  H  HCR6   0   0.235  15.2472  55.6357    7.0646
 T8W  H60  H  HCR6   0   0.243  15.6961  53.3619    6.2719
 T8W  H61  H  HCR6   0   0.248  11.5455  52.9055    5.2761
 T8W  H62  H  HCR6   0   0.234  11.1143  55.1837    6.0535
 T8W  H63  H  HCR6   0   0.247  14.4427  56.9627    4.7187
 T8W  H64  H  HCH2   0   0.270  12.6561  53.4439   -0.0728
 T8W  H65  H  HCH2   0   0.284  13.6339  53.5162    1.3705
 T8W  H66  H  HCR6   0   0.249  11.8533  51.5609    1.5542
 T8W  H67  H  HCR6   0   0.253   9.9711  50.9555    2.9952
 T8W  H68  H  HCR6   0   0.248   9.0792  55.1128    3.5426
 T8W  H69  H  HCR6   0   0.213  10.9515  55.7092    2.0984
 T8W  H70  H  HCH2   0   0.252  13.6772  54.8190   -5.6270
 T8W  H71  H  HCH2   0   0.268  15.3839  54.7644   -5.2679
 T8W  H72  H  HCR6   0   0.263  12.9251  56.0391   -7.7813
 T8W  H73  H  HCR6   0   0.270  13.5012  56.4315  -10.1269
 T8W  H74  H  HCR6   0   0.277  17.6267  55.6605   -9.2370
 T8W  H75  H  HCR6   0   0.268  17.0316  55.2291   -6.8999
 T8W  H76  H  HCH2   0   0.280  15.5519  60.6255   -9.6016
 T8W  H77  H  HCH2   0   0.198  14.5465  62.0191   -9.9092
 T8W  H78  H  HCR6   0   0.237  13.8266  60.1897  -11.6525
 T8W  H79  H  HCR6   0   0.257  12.0319  58.5990  -12.1552
 T8W  H80  H  HCR6   0   0.248  12.8432  59.9943   -7.4934
 T8W  H81  H  HCR6   0   0.254  11.0493  58.4155   -7.9872
 T8W  H82  H  HCR6   0   0.245  19.1444  71.6433   -5.9232
 T8W  H83  H  HCR6   0   0.285  15.3508  71.4419   -7.9190
 T8W  H84  H  HCR6   0   0.264  15.4662  69.0012   -7.8812
 T8W  H85  H  HCR6   0   0.277  19.2693  69.1939   -5.9285
 T8W  H86  H  HCH2   0   0.236  17.0870  67.0003   -7.8011
 T8W  H87  H  HCH2   0   0.270  18.4202  67.0641   -6.6660
 T8W  H88  H  HCR6   0   0.245  17.2946  68.0819   -4.1936
 T8W  C2D  C  CH2    0  -0.629  11.8250  63.6747    8.9188
 T8W  O1A  O  OH1    0  -0.588  14.2653  60.1332   -2.6244
 T8W  C8D  C  CH2    0  -0.562  13.3359  71.7111   -1.9593
 T8W  O1B  O  OH1    0  -0.560  13.9187  65.3515   -2.8678
 T8W  O1C  O  OH1    0  -0.493  12.8431  60.5129    2.5220
 T8W  O2A  O  OH1    0  -0.662  13.5417  59.4991   -0.0454
 T8W  O2B  O  OH1    0  -0.521  14.9602  62.5465   -3.8096
 T8W  O2C  O  OH1    0  -0.668  12.2499  63.1716    3.2930

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
 T8W  O27  S7   deloc     1.473  0.020  1.473
 T8W  S7   O28  deloc     1.473  0.020  1.473
 T8W  S7   O29  deloc     1.476  0.020  1.476
 T8W  S7   C6H  single    1.789  0.020  1.789
 T8W  C6G  C6F  aromatic  1.386  0.020  1.386
 T8W  C6G  C6H  aromatic  1.390  0.020  1.390
 T8W  O25  S6   deloc     1.473  0.020  1.473
 T8W  C6F  C6E  aromatic  1.395  0.020  1.395
 T8W  C6H  C6I  aromatic  1.386  0.020  1.386
 T8W  O26  S6   deloc     1.474  0.020  1.474
 T8W  S6   O24  deloc     1.474  0.020  1.474
 T8W  S6   C5H  single    1.791  0.020  1.791
 T8W  C6E  C6D  single    1.514  0.020  1.514
 T8W  C6E  C6J  aromatic  1.391  0.020  1.391
 T8W  C6I  C6J  aromatic  1.388  0.020  1.388
 T8W  C6D  C6C  single    1.501  0.020  1.501
 T8W  C5G  C5H  aromatic  1.388  0.020  1.388
 T8W  C5G  C5F  aromatic  1.388  0.020  1.388
 T8W  C5H  C5I  aromatic  1.388  0.020  1.388
 T8W  C5F  C5E  aromatic  1.392  0.020  1.392
 T8W  C5I  C5J  aromatic  1.386  0.020  1.386
 T8W  O10  S1   deloc     1.476  0.020  1.476
 T8W  C6C  C6K  aromatic  1.393  0.020  1.393
 T8W  C6C  C6B  aromatic  1.386  0.020  1.386
 T8W  C6K  C6L  single    1.390  0.020  1.390
 T8W  C7D  C7E  single    1.508  0.020  1.508
 T8W  C7D  C7C  single    1.511  0.020  1.511
 T8W  C5J  C5E  aromatic  1.393  0.020  1.393
 T8W  C7E  C7J  aromatic  1.392  0.020  1.392
 T8W  C7E  C7F  aromatic  1.393  0.020  1.393
 T8W  C5E  C5D  single    1.504  0.020  1.504
 T8W  C7J  C7I  aromatic  1.387  0.020  1.387
 T8W  O9   S1   deloc     1.473  0.020  1.473
 T8W  S1   O11  deloc     1.474  0.020  1.474
 T8W  S1   C8H  single    1.791  0.020  1.791
 T8W  C6B  C6A  single    1.391  0.020  1.391
 T8W  C7F  C7G  aromatic  1.388  0.020  1.388
 T8W  C7B  C7C  aromatic  1.387  0.020  1.387
 T8W  C7B  C7A  single    1.393  0.020  1.393
 T8W  C7I  C7H  aromatic  1.389  0.020  1.389
 T8W  C7C  C7K  aromatic  1.389  0.020  1.389
 T8W  C6L  C7   single    1.510  0.020  1.510
 T8W  C6L  C6M  aromatic  1.402  0.020  1.402
 T8W  C7G  C7H  aromatic  1.390  0.020  1.390
 T8W  C7H  S8   single    1.793  0.020  1.793
 T8W  O32  S8   deloc     1.473  0.020  1.473
 T8W  O31  S8   deloc     1.474  0.020  1.474
 T8W  C7   C7A  single    1.516  0.020  1.516
 T8W  C5D  C5C  single    1.513  0.020  1.513
 T8W  C7A  C7M  aromatic  1.397  0.020  1.397
 T8W  S8   O30  deloc     1.475  0.020  1.475
 T8W  C6A  C6M  aromatic  1.398  0.020  1.398
 T8W  C6A  C6   single    1.513  0.020  1.513
 T8W  C8H  C8I  aromatic  1.392  0.020  1.392
 T8W  C8H  C8G  aromatic  1.386  0.020  1.386
 T8W  C6M  O2B  single    1.351  0.020  1.351
 T8W  C7K  C7L  single    1.388  0.020  1.388
 T8W  C5K  C5C  aromatic  1.390  0.020  1.390
 T8W  C5K  C5L  single    1.387  0.020  1.387
 T8W  C8I  C8J  aromatic  1.383  0.020  1.383
 T8W  C8G  C8F  aromatic  1.391  0.020  1.391
 T8W  C5C  C5B  aromatic  1.387  0.020  1.387
 T8W  C6   C5L  single    1.510  0.020  1.510
 T8W  C7M  C7L  aromatic  1.408  0.020  1.408
 T8W  C7M  O1B  single    1.344  0.020  1.344
 T8W  C5L  C5M  aromatic  1.400  0.020  1.400
 T8W  C7L  C8   single    1.515  0.020  1.515
 T8W  C5B  C5A  single    1.394  0.020  1.394
 T8W  C8J  C8E  aromatic  1.395  0.020  1.395
 T8W  C8F  C8E  aromatic  1.390  0.020  1.390
 T8W  C5M  C5A  aromatic  1.395  0.020  1.395
 T8W  C5M  O1A  single    1.359  0.020  1.359
 T8W  C8E  C8D  single    1.511  0.020  1.511
 T8W  C5A  C5   single    1.513  0.020  1.513
 T8W  C8   C8A  single    1.514  0.020  1.514
 T8W  C8B  C8A  single    1.386  0.020  1.386
 T8W  C8B  C8C  aromatic  1.391  0.020  1.391
 T8W  C5   C4L  single    1.510  0.020  1.510
 T8W  C8D  C8C  single    1.512  0.020  1.512
 T8W  C8A  C8M  aromatic  1.402  0.020  1.402
 T8W  C8C  C8K  aromatic  1.386  0.020  1.386
 T8W  C8M  O2   single    1.356  0.020  1.356
 T8W  C8M  C8L  aromatic  1.395  0.020  1.395
 T8W  C4L  C4K  single    1.389  0.020  1.389
 T8W  C4L  C4M  aromatic  1.396  0.020  1.396
 T8W  C8K  C8L  single    1.393  0.020  1.393
 T8W  C4K  C4C  aromatic  1.389  0.020  1.389
 T8W  C8L  C1   single    1.512  0.020  1.512
 T8W  O2A  C4M  single    1.366  0.020  1.366
 T8W  C4M  C4A  aromatic  1.399  0.020  1.399
 T8W  C1   C1A  single    1.508  0.020  1.508
 T8W  C4C  C4D  single    1.500  0.020  1.500
 T8W  C4C  C4B  aromatic  1.388  0.020  1.388
 T8W  C4D  C4E  single    1.510  0.020  1.510
 T8W  C4A  C4B  single    1.393  0.020  1.393
 T8W  C4A  C4   single    1.514  0.020  1.514
 T8W  O1   C1M  single    1.361  0.020  1.361
 T8W  C1A  C1M  aromatic  1.397  0.020  1.397
 T8W  C1A  C1B  single    1.385  0.020  1.385
 T8W  C4E  C4F  aromatic  1.392  0.020  1.392
 T8W  C4E  C4J  aromatic  1.391  0.020  1.391
 T8W  O1C  C3M  single    1.361  0.020  1.361
 T8W  C4F  C4G  aromatic  1.384  0.020  1.384
 T8W  C1M  C1L  aromatic  1.393  0.020  1.393
 T8W  C4   C3L  single    1.508  0.020  1.508
 T8W  C4J  C4I  aromatic  1.388  0.020  1.388
 T8W  C1B  C1C  aromatic  1.392  0.020  1.392
 T8W  O2C  C2M  single    1.387  0.020  1.387
 T8W  C4G  C4H  aromatic  1.387  0.020  1.387
 T8W  C4I  C4H  aromatic  1.389  0.020  1.389
 T8W  C3M  C3L  aromatic  1.397  0.020  1.397
 T8W  C3M  C3A  aromatic  1.398  0.020  1.398
 T8W  C3L  C3K  single    1.387  0.020  1.387
 T8W  C1L  C2   single    1.512  0.020  1.512
 T8W  C1L  C1K  single    1.395  0.020  1.395
 T8W  C4H  S5   single    1.789  0.020  1.789
 T8W  C2   C2A  single    1.511  0.020  1.511
 T8W  C1C  C1K  aromatic  1.386  0.020  1.386
 T8W  C1C  C1D  single    1.515  0.020  1.515
 T8W  O21  S5   deloc     1.474  0.020  1.474
 T8W  C2M  C2A  aromatic  1.395  0.020  1.395
 T8W  C2M  C2L  aromatic  1.389  0.020  1.389
 T8W  C3   C3A  single    1.514  0.020  1.514
 T8W  C3   C2L  single    1.513  0.020  1.513
 T8W  C3A  C3B  single    1.393  0.020  1.393
 T8W  O20  S4   deloc     1.474  0.020  1.474
 T8W  C3K  C3C  aromatic  1.391  0.020  1.391
 T8W  S5   O23  deloc     1.474  0.020  1.474
 T8W  S5   O22  deloc     1.475  0.020  1.475
 T8W  C2A  C2B  single    1.390  0.020  1.390
 T8W  C2L  C2K  single    1.393  0.020  1.393
 T8W  C1D  C1E  single    1.501  0.020  1.501
 T8W  C3B  C3C  aromatic  1.386  0.020  1.386
 T8W  C3C  C3D  single    1.514  0.020  1.514
 T8W  S4   C3H  single    1.792  0.020  1.792
 T8W  S4   O18  deloc     1.473  0.020  1.473
 T8W  S4   O19  deloc     1.472  0.020  1.472
 T8W  C3I  C3J  aromatic  1.388  0.020  1.388
 T8W  C3I  C3H  aromatic  1.392  0.020  1.392
 T8W  C3J  C3E  aromatic  1.394  0.020  1.394
 T8W  C3H  C3G  aromatic  1.387  0.020  1.387
 T8W  C2B  C2C  aromatic  1.391  0.020  1.391
 T8W  C2K  C2C  aromatic  1.387  0.020  1.387
 T8W  C1E  C1J  aromatic  1.393  0.020  1.393
 T8W  C1E  C1F  aromatic  1.392  0.020  1.392
 T8W  C3E  C3D  single    1.504  0.020  1.504
 T8W  C3E  C3F  aromatic  1.391  0.020  1.391
 T8W  C3G  C3F  aromatic  1.385  0.020  1.385
 T8W  C1J  C1I  aromatic  1.385  0.020  1.385
 T8W  C2C  C2D  single    1.505  0.020  1.505
 T8W  C1F  C1G  aromatic  1.389  0.020  1.389
 T8W  C2F  C2E  aromatic  1.393  0.020  1.393
 T8W  C1I  C1H  aromatic  1.389  0.020  1.389
 T8W  C2D  C2E  single    1.517  0.020  1.517
 T8W  O17  S3   deloc     1.473  0.020  1.473
 T8W  C1G  C1H  aromatic  1.388  0.020  1.388
 T8W  C2E  C2J  aromatic  1.394  0.020  1.394
 T8W  C1H  S2   single    1.791  0.020  1.791
 T8W  C2H  S3   single    1.794  0.020  1.794
 T8W  C2H  C2I  aromatic  1.390  0.020  1.390
 T8W  S3   O15  deloc     1.475  0.020  1.475
 T8W  S3   O16  deloc     1.473  0.020  1.473
 T8W  C2J  C2I  aromatic  1.384  0.020  1.384
 T8W  S2   O13  deloc     1.474  0.020  1.474
 T8W  S2   O12  deloc     1.474  0.020  1.474
 T8W  S2   O14  deloc     1.473  0.020  1.473
 T8W  C8D  H1   single    0.970  0.020  1.090
 T8W  C8D  H2   single    0.970  0.020  1.090
 T8W  C1K  H3   single    0.930  0.020  1.080
 T8W  C1B  H4   single    0.930  0.020  1.080
 T8W  C8J  H5   single    0.930  0.020  1.080
 T8W  C8B  H6   single    0.930  0.020  1.080
 T8W  C8K  H7   single    0.930  0.020  1.080
 T8W  O2   H8   single    0.850  0.020  0.980
 T8W  C8   H9   single    0.970  0.020  1.090
 T8W  C8   H10  single    0.970  0.020  1.090
 T8W  O1   H11  single    0.850  0.020  0.980
 T8W  C4   H12  single    0.970  0.020  1.090
 T8W  C4   H13  single    0.970  0.020  1.090
 T8W  C6   H14  single    0.970  0.020  1.090
 T8W  C6   H15  single    0.970  0.020  1.090
 T8W  C2   H16  single    0.970  0.020  1.090
 T8W  C2   H17  single    0.970  0.020  1.090
 T8W  C8I  H18  single    0.930  0.020  1.080
 T8W  C8G  H19  single    0.930  0.020  1.080
 T8W  C8F  H20  single    0.930  0.020  1.080
 T8W  C1D  H21  single    0.970  0.020  1.090
 T8W  C1D  H22  single    0.970  0.020  1.090
 T8W  C1J  H23  single    0.930  0.020  1.080
 T8W  C1I  H24  single    0.930  0.020  1.080
 T8W  C1G  H25  single    0.930  0.020  1.080
 T8W  C1F  H26  single    0.930  0.020  1.080
 T8W  C4B  H27  single    0.930  0.020  1.080
 T8W  C6B  H28  single    0.930  0.020  1.080
 T8W  C2B  H29  single    0.930  0.020  1.080
 T8W  C4K  H30  single    0.930  0.020  1.080
 T8W  C6K  H31  single    0.930  0.020  1.080
 T8W  C2K  H32  single    0.930  0.020  1.080
 T8W  C1   H33  single    0.970  0.020  1.090
 T8W  C1   H34  single    0.970  0.020  1.090
 T8W  C5   H35  single    0.970  0.020  1.090
 T8W  C5   H36  single    0.970  0.020  1.090
 T8W  C7   H37  single    0.970  0.020  1.090
 T8W  C7   H38  single    0.970  0.020  1.090
 T8W  C3   H39  single    0.970  0.020  1.090
 T8W  C3   H40  single    0.970  0.020  1.090
 T8W  C5B  H41  single    0.930  0.020  1.080
 T8W  C7B  H42  single    0.930  0.020  1.080
 T8W  C3B  H43  single    0.930  0.020  1.080
 T8W  O1A  H44  single    0.850  0.020  0.980
 T8W  O1B  H45  single    0.850  0.020  0.980
 T8W  O1C  H46  single    0.850  0.020  0.980
 T8W  O2A  H47  single    0.850  0.020  0.980
 T8W  O2B  H48  single    0.850  0.020  0.980
 T8W  O2C  H49  single    0.850  0.020  0.980
 T8W  C5K  H50  single    0.930  0.020  1.080
 T8W  C2F  C2G  aromatic  1.391  0.020  1.391
 T8W  C2H  C2G  aromatic  1.387  0.020  1.387
 T8W  H51  C2D  single    0.970  0.020  1.090
 T8W  H52  C2D  single    0.970  0.020  1.090
 T8W  H53  C2F  single    0.930  0.020  1.080
 T8W  H54  C2G  single    0.930  0.020  1.080
 T8W  H55  C2J  single    0.930  0.020  1.080
 T8W  H56  C2I  single    0.930  0.020  1.080
 T8W  H57  C3D  single    0.970  0.020  1.090
 T8W  H58  C3D  single    0.970  0.020  1.090
 T8W  H59  C3F  single    0.930  0.020  1.080
 T8W  H60  C3G  single    0.930  0.020  1.080
 T8W  H61  C3I  single    0.930  0.020  1.080
 T8W  H62  C3J  single    0.930  0.020  1.080
 T8W  H63  C3K  single    0.930  0.020  1.080
 T8W  H64  C4D  single    0.970  0.020  1.090
 T8W  H65  C4D  single    0.970  0.020  1.090
 T8W  H66  C4F  single    0.930  0.020  1.080
 T8W  H67  C4G  single    0.930  0.020  1.080
 T8W  H68  C4I  single    0.930  0.020  1.080
 T8W  H69  C4J  single    0.930  0.020  1.080
 T8W  H70  C5D  single    0.970  0.020  1.090
 T8W  H71  C5D  single    0.970  0.020  1.090
 T8W  H72  C5F  single    0.930  0.020  1.080
 T8W  H73  C5G  single    0.930  0.020  1.080
 T8W  H74  C5I  single    0.930  0.020  1.080
 T8W  H75  C5J  single    0.930  0.020  1.080
 T8W  H76  C6D  single    0.970  0.020  1.090
 T8W  H77  C6D  single    0.970  0.020  1.090
 T8W  H78  C6F  single    0.930  0.020  1.080
 T8W  H79  C6G  single    0.930  0.020  1.080
 T8W  H80  C6J  single    0.930  0.020  1.080
 T8W  H81  C6I  single    0.930  0.020  1.080
 T8W  H82  C7G  single    0.930  0.020  1.080
 T8W  H83  C7I  single    0.930  0.020  1.080
 T8W  H84  C7J  single    0.930  0.020  1.080
 T8W  H85  C7F  single    0.930  0.020  1.080
 T8W  H86  C7D  single    0.970  0.020  1.090
 T8W  H87  C7D  single    0.970  0.020  1.090
 T8W  H88  C7K  single    0.930  0.020  1.080

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
 T8W  C8F  C8E  C8J  118.31  3.000
 T8W  C8F  C8E  C8D  121.43  3.000
 T8W  C8J  C8E  C8D  120.26  3.000
 T8W  C2   C1L  C1K  118.73  3.000
 T8W  C1K  C1L  C1M  118.36  3.000
 T8W  C2   C1L  C1M  122.87  3.000
 T8W  C1A  C1M  O1   116.50  3.000
 T8W  C1A  C1M  C1L  120.99  3.000
 T8W  O1   C1M  C1L  122.50  3.000
 T8W  O2   C8M  C8A  115.85  3.000
 T8W  O2   C8M  C8L  123.24  3.000
 T8W  C8A  C8M  C8L  120.85  3.000
 T8W  H3   C1K  C1C  119.91  3.000
 T8W  H3   C1K  C1L  117.98  3.000
 T8W  C1C  C1K  C1L  122.08  3.000
 T8W  C1D  C1C  C1B  118.73  3.000
 T8W  C1D  C1C  C1K  123.48  3.000
 T8W  C1B  C1C  C1K  117.79  3.000
 T8W  H4   C1B  C1A  118.54  3.000
 T8W  H4   C1B  C1C  119.29  3.000
 T8W  C1A  C1B  C1C  122.17  3.000
 T8W  H5   C8J  C8I  119.32  3.000
 T8W  H5   C8J  C8E  119.66  3.000
 T8W  C8I  C8J  C8E  121.02  3.000
 T8W  H6   C8B  C8A  118.40  3.000
 T8W  H6   C8B  C8C  119.65  3.000
 T8W  C8A  C8B  C8C  121.94  3.000
 T8W  C8K  C8C  C8B  117.78  3.000
 T8W  C8K  C8C  C8D  121.45  3.000
 T8W  C8B  C8C  C8D  120.72  3.000
 T8W  H7   C8K  C8L  118.13  3.000
 T8W  H7   C8K  C8C  119.32  3.000
 T8W  C8L  C8K  C8C  122.54  3.000
 T8W  C1   C8L  C8K  119.07  3.000
 T8W  C1   C8L  C8M  122.74  3.000
 T8W  C8K  C8L  C8M  118.12  3.000
 T8W  C8   C8A  C8B  119.45  3.000
 T8W  C8B  C8A  C8M  118.74  3.000
 T8W  C8   C8A  C8M  121.81  3.000
 T8W  H8   O2   C8M  115.08  3.000
 T8W  H10  C8   H9   105.10  3.000
 T8W  H10  C8   C7L  107.18  3.000
 T8W  H9   C8   C7L  110.33  3.000
 T8W  H10  C8   C8A  107.93  3.000
 T8W  H9   C8   C8A  110.85  3.000
 T8W  C7L  C8   C8A  114.89  3.000
 T8W  H11  O1   C1M  112.11  3.000
 T8W  C4D  C4C  C4K  121.03  3.000
 T8W  C4D  C4C  C4B  120.90  3.000
 T8W  C4K  C4C  C4B  118.05  3.000
 T8W  H13  C4   H12  105.42  3.000
 T8W  H13  C4   C3L  111.22  3.000
 T8W  H12  C4   C3L  108.21  3.000
 T8W  H13  C4   C4A  111.58  3.000
 T8W  H12  C4   C4A  107.62  3.000
 T8W  C3L  C4   C4A  112.42  3.000
 T8W  H15  C6   H14  105.72  3.000
 T8W  H15  C6   C5L  111.56  3.000
 T8W  H14  C6   C5L  108.39  3.000
 T8W  H15  C6   C6A  111.64  3.000
 T8W  H14  C6   C6A  108.49  3.000
 T8W  C5L  C6   C6A  110.81  3.000
 T8W  H17  C2   H16  104.84  3.000
 T8W  H17  C2   C2A  107.16  3.000
 T8W  H16  C2   C2A  110.39  3.000
 T8W  H17  C2   C1L  107.22  3.000
 T8W  H16  C2   C1L  111.35  3.000
 T8W  C2A  C2   C1L  115.21  3.000
 T8W  H18  C8I  C8H  120.40  3.000
 T8W  H18  C8I  C8J  119.55  3.000
 T8W  C8H  C8I  C8J  120.05  3.000
 T8W  S1   C8H  C8G  121.22  3.000
 T8W  C8G  C8H  C8I  119.65  3.000
 T8W  S1   C8H  C8I  119.11  3.000
 T8W  H19  C8G  C8F  119.28  3.000
 T8W  H19  C8G  C8H  120.84  3.000
 T8W  C8F  C8G  C8H  119.87  3.000
 T8W  H20  C8F  C8G  119.02  3.000
 T8W  H20  C8F  C8E  119.91  3.000
 T8W  C8G  C8F  C8E  121.07  3.000
 T8W  H22  C1D  H21  105.79  3.000
 T8W  H22  C1D  C1E  109.29  3.000
 T8W  H21  C1D  C1E  109.47  3.000
 T8W  H22  C1D  C1C  108.52  3.000
 T8W  H21  C1D  C1C  108.54  3.000
 T8W  C1E  C1D  C1C  114.84  3.000
 T8W  C1F  C1E  C1J  118.42  3.000
 T8W  C1F  C1E  C1D  121.11  3.000
 T8W  C1J  C1E  C1D  120.47  3.000
 T8W  H23  C1J  C1I  119.50  3.000
 T8W  H23  C1J  C1E  119.49  3.000
 T8W  C1I  C1J  C1E  121.01  3.000
 T8W  H24  C1I  C1H  120.46  3.000
 T8W  H24  C1I  C1J  119.60  3.000
 T8W  C1H  C1I  C1J  119.94  3.000
 T8W  C4M  C4A  C4B  118.25  3.000
 T8W  C4B  C4A  C4   118.76  3.000
 T8W  C4M  C4A  C4   122.98  3.000
 T8W  C6M  C6A  C6B  118.67  3.000
 T8W  C6M  C6A  C6   122.29  3.000
 T8W  C6B  C6A  C6   118.99  3.000
 T8W  C2M  C2A  C2B  117.88  3.000
 T8W  C2B  C2A  C2   119.62  3.000
 T8W  C2M  C2A  C2   122.48  3.000
 T8W  S2   C1H  C1G  120.39  3.000
 T8W  S2   C1H  C1I  119.73  3.000
 T8W  C1G  C1H  C1I  119.83  3.000
 T8W  H25  C1G  C1F  119.51  3.000
 T8W  H25  C1G  C1H  120.70  3.000
 T8W  C1F  C1G  C1H  119.77  3.000
 T8W  H26  C1F  C1G  119.30  3.000
 T8W  H26  C1F  C1E  119.67  3.000
 T8W  C1G  C1F  C1E  121.03  3.000
 T8W  H27  C4B  C4A  118.85  3.000
 T8W  H27  C4B  C4C  119.01  3.000
 T8W  C4A  C4B  C4C  122.14  3.000
 T8W  H28  C6B  C6C  119.15  3.000
 T8W  H28  C6B  C6A  118.68  3.000
 T8W  C6C  C6B  C6A  122.15  3.000
 T8W  H29  C2B  C2C  119.30  3.000
 T8W  H29  C2B  C2A  118.85  3.000
 T8W  C2C  C2B  C2A  121.84  3.000
 T8W  C6D  C6C  C6K  121.92  3.000
 T8W  C6K  C6C  C6B  117.98  3.000
 T8W  C6D  C6C  C6B  120.03  3.000
 T8W  C2D  C2C  C2K  121.33  3.000
 T8W  C2D  C2C  C2B  120.34  3.000
 T8W  C2K  C2C  C2B  118.32  3.000
 T8W  H30  C4K  C4L  118.72  3.000
 T8W  H30  C4K  C4C  119.37  3.000
 T8W  C4L  C4K  C4C  121.90  3.000
 T8W  H31  C6K  C6L  118.73  3.000
 T8W  H31  C6K  C6C  119.37  3.000
 T8W  C6L  C6K  C6C  121.89  3.000
 T8W  H32  C2K  C2L  118.71  3.000
 T8W  H32  C2K  C2C  119.45  3.000
 T8W  C2L  C2K  C2C  121.84  3.000
 T8W  C4M  C4L  C5   121.73  3.000
 T8W  C4M  C4L  C4K  118.65  3.000
 T8W  C5   C4L  C4K  119.59  3.000
 T8W  C6M  C6L  C7   120.06  3.000
 T8W  C6M  C6L  C6K  118.73  3.000
 T8W  C7   C6L  C6K  121.20  3.000
 T8W  C2M  C2L  C3   122.49  3.000
 T8W  C3   C2L  C2K  119.53  3.000
 T8W  C2M  C2L  C2K  117.92  3.000
 T8W  H34  C1   H33  105.80  3.000
 T8W  H34  C1   C1A  110.97  3.000
 T8W  H33  C1   C1A  108.19  3.000
 T8W  H34  C1   C8L  110.48  3.000
 T8W  H33  C1   C8L  107.59  3.000
 T8W  C1A  C1   C8L  113.43  3.000
 T8W  H36  C5   H35  105.82  3.000
 T8W  H36  C5   C5A  107.94  3.000
 T8W  H35  C5   C5A  111.66  3.000
 T8W  H36  C5   C4L  108.24  3.000
 T8W  H35  C5   C4L  111.24  3.000
 T8W  C5A  C5   C4L  111.66  3.000
 T8W  H38  C7   H37  106.31  3.000
 T8W  H38  C7   C7A  110.56  3.000
 T8W  H37  C7   C7A  108.40  3.000
 T8W  H38  C7   C6L  109.92  3.000
 T8W  H37  C7   C6L  108.53  3.000
 T8W  C7A  C7   C6L  112.88  3.000
 T8W  H40  C3   H39  105.31  3.000
 T8W  H40  C3   C3A  108.08  3.000
 T8W  H39  C3   C3A  111.06  3.000
 T8W  H40  C3   C2L  108.10  3.000
 T8W  H39  C3   C2L  112.51  3.000
 T8W  C3A  C3   C2L  111.46  3.000
 T8W  C1   C1A  C1B  119.72  3.000
 T8W  C1B  C1A  C1M  118.47  3.000
 T8W  C1   C1A  C1M  121.81  3.000
 T8W  C5M  C5A  C5B  118.45  3.000
 T8W  C5M  C5A  C5   122.85  3.000
 T8W  C5B  C5A  C5   118.70  3.000
 T8W  C7M  C7A  C7B  118.92  3.000
 T8W  C7M  C7A  C7   122.47  3.000
 T8W  C7B  C7A  C7   118.60  3.000
 T8W  C3M  C3A  C3B  118.42  3.000
 T8W  C3B  C3A  C3   118.71  3.000
 T8W  C3M  C3A  C3   122.87  3.000
 T8W  H41  C5B  C5C  119.34  3.000
 T8W  H41  C5B  C5A  118.24  3.000
 T8W  C5C  C5B  C5A  122.42  3.000
 T8W  H42  C7B  C7C  119.25  3.000
 T8W  H42  C7B  C7A  118.41  3.000
 T8W  C7C  C7B  C7A  122.34  3.000
 T8W  H43  C3B  C3C  119.30  3.000
 T8W  H43  C3B  C3A  118.33  3.000
 T8W  C3C  C3B  C3A  122.37  3.000
 T8W  O10  S1   C8H  104.79  3.000
 T8W  C8H  S1   O9   105.14  3.000
 T8W  O10  S1   O9   112.75  3.000
 T8W  C8H  S1   O11  106.09  3.000
 T8W  O9   S1   O11  113.47  3.000
 T8W  O10  S1   O11  113.57  3.000
 T8W  O12  S2   C1H  105.25  3.000
 T8W  O12  S2   O14  113.50  3.000
 T8W  C1H  S2   O14  105.68  3.000
 T8W  O14  S2   O13  113.48  3.000
 T8W  O12  S2   O13  113.26  3.000
 T8W  C1H  S2   O13  104.57  3.000
 T8W  C2H  S3   O16  104.89  3.000
 T8W  O16  S3   O15  112.87  3.000
 T8W  C2H  S3   O15  105.53  3.000
 T8W  O16  S3   O17  113.46  3.000
 T8W  O15  S3   O17  113.26  3.000
 T8W  C2H  S3   O17  105.86  3.000
 T8W  C3H  S4   O18  105.59  3.000
 T8W  O18  S4   O19  113.35  3.000
 T8W  C3H  S4   O19  106.23  3.000
 T8W  O19  S4   O20  113.53  3.000
 T8W  O18  S4   O20  112.81  3.000
 T8W  C3H  S4   O20  104.33  3.000
 T8W  C4H  S5   O23  106.16  3.000
 T8W  O23  S5   O22  113.11  3.000
 T8W  C4H  S5   O22  103.36  3.000
 T8W  O22  S5   O21  113.08  3.000
 T8W  O23  S5   O21  113.67  3.000
 T8W  C4H  S5   O21  106.40  3.000
 T8W  C5H  S6   O26  105.55  3.000
 T8W  C5H  S6   O25  105.55  3.000
 T8W  O26  S6   O25  113.54  3.000
 T8W  C5H  S6   O24  104.58  3.000
 T8W  O26  S6   O24  112.91  3.000
 T8W  O25  S6   O24  113.63  3.000
 T8W  C6H  S7   O29  104.94  3.000
 T8W  C6H  S7   O28  105.49  3.000
 T8W  O29  S7   O28  112.88  3.000
 T8W  C6H  S7   O27  105.77  3.000
 T8W  O29  S7   O27  113.08  3.000
 T8W  O28  S7   O27  113.69  3.000
 T8W  C7H  S8   O32  105.25  3.000
 T8W  O32  S8   O31  113.38  3.000
 T8W  C7H  S8   O31  106.25  3.000
 T8W  O31  S8   O30  113.11  3.000
 T8W  O32  S8   O30  112.94  3.000
 T8W  C7H  S8   O30  104.96  3.000
 T8W  C5D  C5C  C5K  121.32  3.000
 T8W  C5K  C5C  C5B  117.61  3.000
 T8W  C5D  C5C  C5B  121.04  3.000
 T8W  C7D  C7C  C7K  121.25  3.000
 T8W  C7K  C7C  C7B  117.56  3.000
 T8W  C7D  C7C  C7B  121.19  3.000
 T8W  C3D  C3C  C3K  121.16  3.000
 T8W  C3D  C3C  C3B  121.14  3.000
 T8W  C3K  C3C  C3B  117.70  3.000
 T8W  H50  C5K  C5L  118.25  3.000
 T8W  H50  C5K  C5C  119.67  3.000
 T8W  C5L  C5K  C5C  122.07  3.000
 T8W  H88  C7K  C7L  118.15  3.000
 T8W  H88  C7K  C7C  119.47  3.000
 T8W  C7L  C7K  C7C  122.38  3.000
 T8W  H63  C3K  C3L  118.25  3.000
 T8W  H63  C3K  C3C  119.72  3.000
 T8W  C3L  C3K  C3C  122.02  3.000
 T8W  C5M  C5L  C5K  118.90  3.000
 T8W  C5M  C5L  C6   121.69  3.000
 T8W  C5K  C5L  C6   119.30  3.000
 T8W  C7M  C7L  C7K  118.76  3.000
 T8W  C7M  C7L  C8   122.64  3.000
 T8W  C7K  C7L  C8   118.59  3.000
 T8W  C3M  C3L  C3K  118.95  3.000
 T8W  C3K  C3L  C4   119.75  3.000
 T8W  C3M  C3L  C4   121.23  3.000
 T8W  C5L  C5M  O1A  117.05  3.000
 T8W  O1A  C5M  C5A  122.38  3.000
 T8W  C5L  C5M  C5A  120.52  3.000
 T8W  C7L  C7M  O1B  123.13  3.000
 T8W  O1B  C7M  C7A  116.83  3.000
 T8W  C7L  C7M  C7A  120.03  3.000
 T8W  C3L  C3M  O1C  116.59  3.000
 T8W  C3L  C3M  C3A  120.53  3.000
 T8W  O1C  C3M  C3A  122.83  3.000
 T8W  O2A  C4M  C4L  117.37  3.000
 T8W  O2A  C4M  C4A  121.66  3.000
 T8W  C4L  C4M  C4A  120.94  3.000
 T8W  O2B  C6M  C6L  117.26  3.000
 T8W  O2B  C6M  C6A  122.19  3.000
 T8W  C6L  C6M  C6A  120.54  3.000
 T8W  O2C  C2M  C2L  119.31  3.000
 T8W  C2L  C2M  C2A  121.98  3.000
 T8W  O2C  C2M  C2A  118.68  3.000
 T8W  H65  C4D  H64  105.81  3.000
 T8W  H65  C4D  C4E  107.33  3.000
 T8W  H64  C4D  C4E  108.24  3.000
 T8W  H65  C4D  C4C  109.94  3.000
 T8W  H64  C4D  C4C  109.49  3.000
 T8W  C4E  C4D  C4C  115.57  3.000
 T8W  H77  C6D  H76  105.86  3.000
 T8W  H77  C6D  C6E  108.81  3.000
 T8W  H76  C6D  C6E  107.61  3.000
 T8W  H77  C6D  C6C  110.14  3.000
 T8W  H76  C6D  C6C  109.72  3.000
 T8W  C6E  C6D  C6C  114.33  3.000
 T8W  C4F  C4E  C4J  118.18  3.000
 T8W  C4J  C4E  C4D  123.64  3.000
 T8W  C4F  C4E  C4D  118.17  3.000
 T8W  C6F  C6E  C6J  118.08  3.000
 T8W  C6J  C6E  C6D  122.82  3.000
 T8W  C6F  C6E  C6D  119.05  3.000
 T8W  C2F  C2E  C2J  117.92  3.000
 T8W  C2J  C2E  C2D  119.28  3.000
 T8W  C2F  C2E  C2D  122.77  3.000
 T8W  H69  C4J  C4I  118.77  3.000
 T8W  H69  C4J  C4E  120.43  3.000
 T8W  C4I  C4J  C4E  120.80  3.000
 T8W  H80  C6J  C6I  118.92  3.000
 T8W  H80  C6J  C6E  120.08  3.000
 T8W  C6I  C6J  C6E  121.00  3.000
 T8W  H55  C2J  C2I  119.18  3.000
 T8W  H55  C2J  C2E  119.44  3.000
 T8W  C2I  C2J  C2E  121.37  3.000
 T8W  H68  C4I  C4H  120.56  3.000
 T8W  H68  C4I  C4J  119.23  3.000
 T8W  C4H  C4I  C4J  120.22  3.000
 T8W  H81  C6I  C6H  120.49  3.000
 T8W  H81  C6I  C6J  119.27  3.000
 T8W  C6H  C6I  C6J  120.24  3.000
 T8W  H56  C2I  C2H  120.47  3.000
 T8W  H56  C2I  C2J  119.40  3.000
 T8W  C2H  C2I  C2J  120.11  3.000
 T8W  C4G  C4H  C4I  119.51  3.000
 T8W  C4I  C4H  S5   119.60  3.000
 T8W  C4G  C4H  S5   120.68  3.000
 T8W  C6G  C6H  C6I  119.52  3.000
 T8W  C6I  C6H  S7   119.62  3.000
 T8W  C6G  C6H  S7   120.72  3.000
 T8W  C2G  C2H  C2I  119.33  3.000
 T8W  C2G  C2H  S3   120.93  3.000
 T8W  C2I  C2H  S3   119.73  3.000
 T8W  H67  C4G  C4F  119.69  3.000
 T8W  H67  C4G  C4H  120.47  3.000
 T8W  C4F  C4G  C4H  119.83  3.000
 T8W  H79  C6G  C6F  119.69  3.000
 T8W  H79  C6G  C6H  120.46  3.000
 T8W  C6F  C6G  C6H  119.86  3.000
 T8W  H54  C2G  C2F  119.53  3.000
 T8W  H54  C2G  C2H  120.29  3.000
 T8W  C2F  C2G  C2H  120.17  3.000
 T8W  H66  C4F  C4G  119.12  3.000
 T8W  H66  C4F  C4E  119.45  3.000
 T8W  C4G  C4F  C4E  121.43  3.000
 T8W  H78  C6F  C6G  119.22  3.000
 T8W  H78  C6F  C6E  119.48  3.000
 T8W  C6G  C6F  C6E  121.30  3.000
 T8W  H53  C2F  C2G  118.82  3.000
 T8W  H53  C2F  C2E  120.09  3.000
 T8W  C2G  C2F  C2E  121.08  3.000
 T8W  H71  C5D  H70  105.87  3.000
 T8W  H71  C5D  C5E  108.82  3.000
 T8W  H70  C5D  C5E  110.14  3.000
 T8W  H71  C5D  C5C  108.92  3.000
 T8W  H70  C5D  C5C  109.02  3.000
 T8W  C5E  C5D  C5C  113.75  3.000
 T8W  H87  C7D  H86  106.56  3.000
 T8W  H87  C7D  C7E  109.59  3.000
 T8W  H86  C7D  C7E  109.60  3.000
 T8W  H87  C7D  C7C  109.92  3.000
 T8W  H86  C7D  C7C  108.87  3.000
 T8W  C7E  C7D  C7C  112.13  3.000
 T8W  H58  C3D  H57  106.39  3.000
 T8W  H58  C3D  C3E  110.10  3.000
 T8W  H57  C3D  C3E  109.06  3.000
 T8W  H58  C3D  C3C  109.17  3.000
 T8W  H57  C3D  C3C  109.20  3.000
 T8W  C3E  C3D  C3C  112.72  3.000
 T8W  C5F  C5E  C5J  118.26  3.000
 T8W  C5J  C5E  C5D  120.07  3.000
 T8W  C5F  C5E  C5D  121.65  3.000
 T8W  C7F  C7E  C7J  118.30  3.000
 T8W  C7F  C7E  C7D  121.66  3.000
 T8W  C7J  C7E  C7D  120.00  3.000
 T8W  C3F  C3E  C3J  118.42  3.000
 T8W  C3F  C3E  C3D  120.21  3.000
 T8W  C3J  C3E  C3D  121.32  3.000
 T8W  H75  C5J  C5I  119.32  3.000
 T8W  H75  C5J  C5E  119.50  3.000
 T8W  C5I  C5J  C5E  121.18  3.000
 T8W  H84  C7J  C7I  118.99  3.000
 T8W  H84  C7J  C7E  119.88  3.000
 T8W  C7I  C7J  C7E  121.12  3.000
 T8W  H62  C3J  C3I  119.16  3.000
 T8W  H62  C3J  C3E  119.93  3.000
 T8W  C3I  C3J  C3E  120.91  3.000
 T8W  H74  C5I  C5H  120.62  3.000
 T8W  H74  C5I  C5J  119.53  3.000
 T8W  C5H  C5I  C5J  119.84  3.000
 T8W  H83  C7I  C7H  120.64  3.000
 T8W  H83  C7I  C7J  119.39  3.000
 T8W  C7H  C7I  C7J  119.97  3.000
 T8W  H61  C3I  C3H  120.86  3.000
 T8W  H61  C3I  C3J  119.28  3.000
 T8W  C3H  C3I  C3J  119.86  3.000
 T8W  C5G  C5H  C5I  119.75  3.000
 T8W  C5I  C5H  S6   119.18  3.000
 T8W  C5G  C5H  S6   121.03  3.000
 T8W  C7G  C7H  C7I  119.57  3.000
 T8W  C7G  C7H  S8   119.11  3.000
 T8W  C7I  C7H  S8   121.23  3.000
 T8W  C3G  C3H  C3I  119.69  3.000
 T8W  C3G  C3H  S4   119.19  3.000
 T8W  C3I  C3H  S4   121.02  3.000
 T8W  H73  C5G  C5F  119.32  3.000
 T8W  H73  C5G  C5H  120.72  3.000
 T8W  C5F  C5G  C5H  119.95  3.000
 T8W  H82  C7G  C7F  119.46  3.000
 T8W  H82  C7G  C7H  120.50  3.000
 T8W  C7F  C7G  C7H  120.04  3.000
 T8W  H60  C3G  C3F  119.52  3.000
 T8W  H60  C3G  C3H  120.50  3.000
 T8W  C3F  C3G  C3H  119.98  3.000
 T8W  H72  C5F  C5G  119.19  3.000
 T8W  H72  C5F  C5E  119.81  3.000
 T8W  C5G  C5F  C5E  121.00  3.000
 T8W  H85  C7F  C7G  119.41  3.000
 T8W  H85  C7F  C7E  119.61  3.000
 T8W  C7G  C7F  C7E  120.98  3.000
 T8W  H59  C3F  C3G  119.32  3.000
 T8W  H59  C3F  C3E  119.58  3.000
 T8W  C3G  C3F  C3E  121.11  3.000
 T8W  H52  C2D  H51  105.68  3.000
 T8W  H52  C2D  C2E  108.62  3.000
 T8W  H51  C2D  C2E  108.47  3.000
 T8W  H52  C2D  C2C  109.88  3.000
 T8W  H51  C2D  C2C  109.25  3.000
 T8W  C2E  C2D  C2C  114.56  3.000
 T8W  H44  O1A  C5M  112.79  3.000
 T8W  H2   C8D  H1   106.10  3.000
 T8W  H2   C8D  C8C  109.24  3.000
 T8W  H1   C8D  C8C  109.72  3.000
 T8W  H2   C8D  C8E  109.58  3.000
 T8W  H1   C8D  C8E  109.14  3.000
 T8W  C8C  C8D  C8E  112.85  3.000
 T8W  H45  O1B  C7M  114.06  3.000
 T8W  H46  O1C  C3M  112.79  3.000
 T8W  H47  O2A  C4M  110.73  3.000
 T8W  H48  O2B  C6M  110.01  3.000
 T8W  H49  O2C  C2M  109.46  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
 T8W  CONST_01   C8H  C8I  C8J  C8E     0.00   0.0  0
 T8W  CONST_02   C8H  C8G  C8F  C8E     0.00   0.0  0
 T8W  CONST_03   C1B  C1A  C1M  C1L     0.00   0.0  0
 T8W  CONST_06   C1B  C1C  C1K  C1L     0.00   0.0  0
 T8W  CONST_08   C1C  C1B  C1A  C1M     0.00   0.0  0
 T8W  CONST_10   C1C  C1K  C1L  C1M     0.00   0.0  0
 T8W  CONST_12   C8C  C8B  C8A  C8M     0.00   0.0  0
 T8W  CONST_13   C8C  C8K  C8L  C8M     0.00   0.0  0
 T8W  CONST_15   C1A  C1M  C1L  C1K     0.00   0.0  0
 T8W  CONST_17   C1A  C1B  C1C  C1K     0.00   0.0  0
 T8W  CONST_19   C8G  C8H  C8I  C8J     0.00   0.0  0
 T8W  CONST_20   C8G  C8F  C8E  C8J     0.00   0.0  0
 T8W  CONST_22   C8L  C8M  C8A  C8B     0.00   0.0  0
 T8W  CONST_23   C8L  C8K  C8C  C8B     0.00   0.0  0
 T8W  CONST_24   C8A  C8B  C8C  C8K     0.00   0.0  0
 T8W  CONST_25   C8A  C8M  C8L  C8K     0.00   0.0  0
 T8W  CONST_29   C4M  C4L  C4K  C4C     0.00   0.0  0
 T8W  CONST_30   C4M  C4A  C4B  C4C     0.00   0.0  0
 T8W  CONST_31   C8F  C8G  C8H  C8I     0.00   0.0  0
 T8W  CONST_32   C8F  C8E  C8J  C8I     0.00   0.0  0
 T8W  CONST_33   C1H  C1I  C1J  C1E     0.00   0.0  0
 T8W  CONST_34   C1H  C1G  C1F  C1E     0.00   0.0  0
 T8W  CONST_35   C1G  C1F  C1E  C1J     0.00   0.0  0
 T8W  CONST_36   C1G  C1H  C1I  C1J     0.00   0.0  0
 T8W  CONST_37   C1F  C1E  C1J  C1I     0.00   0.0  0
 T8W  CONST_38   C1F  C1G  C1H  C1I     0.00   0.0  0
 T8W  CONST_39   C4K  C4L  C4M  C4A     0.00   0.0  0
 T8W  CONST_40   C4K  C4C  C4B  C4A     0.00   0.0  0
 T8W  CONST_43   C6K  C6C  C6B  C6A     0.00   0.0  0
 T8W  CONST_44   C6K  C6L  C6M  C6A     0.00   0.0  0
 T8W  CONST_47   C2K  C2L  C2M  C2A     0.00   0.0  0
 T8W  CONST_48   C2K  C2C  C2B  C2A     0.00   0.0  0
 T8W  CONST_49   C4L  C4K  C4C  C4B     0.00   0.0  0
 T8W  CONST_50   C4L  C4M  C4A  C4B     0.00   0.0  0
 T8W  CONST_52   C6L  C6K  C6C  C6B     0.00   0.0  0
 T8W  CONST_53   C6L  C6M  C6A  C6B     0.00   0.0  0
 T8W  CONST_55   C2L  C2M  C2A  C2B     0.00   0.0  0
 T8W  CONST_56   C2L  C2K  C2C  C2B     0.00   0.0  0
 T8W  CONST_57   C6M  C6L  C6K  C6C     0.00   0.0  0
 T8W  CONST_58   C6M  C6A  C6B  C6C     0.00   0.0  0
 T8W  CONST_59   C2M  C2A  C2B  C2C     0.00   0.0  0
 T8W  CONST_60   C2M  C2L  C2K  C2C     0.00   0.0  0
 T8W  CONST_70   C5K  C5C  C5B  C5A     0.00   0.0  0
 T8W  CONST_71   C5K  C5L  C5M  C5A     0.00   0.0  0
 T8W  CONST_73   C7K  C7C  C7B  C7A     0.00   0.0  0
 T8W  CONST_75   C7K  C7L  C7M  C7A     0.00   0.0  0
 T8W  CONST_76   C3K  C3L  C3M  C3A     0.00   0.0  0
 T8W  CONST_78   C3K  C3C  C3B  C3A     0.00   0.0  0
 T8W  CONST_79   C5L  C5K  C5C  C5B     0.00   0.0  0
 T8W  CONST_80   C5L  C5M  C5A  C5B     0.00   0.0  0
 T8W  CONST_81   C7L  C7K  C7C  C7B     0.00   0.0  0
 T8W  CONST_82   C7L  C7M  C7A  C7B     0.00   0.0  0
 T8W  CONST_83   C3L  C3M  C3A  C3B     0.00   0.0  0
 T8W  CONST_84   C3L  C3K  C3C  C3B     0.00   0.0  0
 T8W  CONST_85   C5M  C5L  C5K  C5C     0.00   0.0  0
 T8W  CONST_86   C5M  C5A  C5B  C5C     0.00   0.0  0
 T8W  CONST_87   C7M  C7A  C7B  C7C     0.00   0.0  0
 T8W  CONST_88   C7M  C7L  C7K  C7C     0.00   0.0  0
 T8W  CONST_89   C3M  C3L  C3K  C3C     0.00   0.0  0
 T8W  CONST_90   C3M  C3A  C3B  C3C     0.00   0.0  0
 T8W  CONST_93   C4H  C4G  C4F  C4E     0.00   0.0  0
 T8W  CONST_94   C4H  C4I  C4J  C4E     0.00   0.0  0
 T8W  CONST_95   C6H  C6G  C6F  C6E     0.00   0.0  0
 T8W  CONST_96   C6H  C6I  C6J  C6E     0.00   0.0  0
 T8W  CONST_97   C2H  C2G  C2F  C2E     0.00   0.0  0
 T8W  CONST_98   C2H  C2I  C2J  C2E     0.00   0.0  0
 T8W  CONST_99   C4G  C4F  C4E  C4J     0.00   0.0  0
 T8W  CONST_100  C4G  C4H  C4I  C4J     0.00   0.0  0
 T8W  CONST_101  C6G  C6F  C6E  C6J     0.00   0.0  0
 T8W  CONST_102  C6G  C6H  C6I  C6J     0.00   0.0  0
 T8W  CONST_103  C2G  C2F  C2E  C2J     0.00   0.0  0
 T8W  CONST_104  C2G  C2H  C2I  C2J     0.00   0.0  0
 T8W  CONST_105  C4F  C4E  C4J  C4I     0.00   0.0  0
 T8W  CONST_106  C4F  C4G  C4H  C4I     0.00   0.0  0
 T8W  CONST_107  C6F  C6G  C6H  C6I     0.00   0.0  0
 T8W  CONST_108  C6F  C6E  C6J  C6I     0.00   0.0  0
 T8W  CONST_109  C2F  C2G  C2H  C2I     0.00   0.0  0
 T8W  CONST_110  C2F  C2E  C2J  C2I     0.00   0.0  0
 T8W  CONST_111  C5H  C5G  C5F  C5E     0.00   0.0  0
 T8W  CONST_112  C5H  C5I  C5J  C5E     0.00   0.0  0
 T8W  CONST_113  C7H  C7I  C7J  C7E     0.00   0.0  0
 T8W  CONST_114  C7H  C7G  C7F  C7E     0.00   0.0  0
 T8W  CONST_115  C3H  C3I  C3J  C3E     0.00   0.0  0
 T8W  CONST_116  C3H  C3G  C3F  C3E     0.00   0.0  0
 T8W  CONST_117  C5G  C5H  C5I  C5J     0.00   0.0  0
 T8W  CONST_118  C5G  C5F  C5E  C5J     0.00   0.0  0
 T8W  CONST_119  C7G  C7F  C7E  C7J     0.00   0.0  0
 T8W  CONST_120  C7G  C7H  C7I  C7J     0.00   0.0  0
 T8W  CONST_121  C3G  C3H  C3I  C3J     0.00   0.0  0
 T8W  CONST_122  C3G  C3F  C3E  C3J     0.00   0.0  0
 T8W  CONST_123  C5F  C5G  C5H  C5I     0.00   0.0  0
 T8W  CONST_124  C5F  C5E  C5J  C5I     0.00   0.0  0
 T8W  CONST_125  C7F  C7E  C7J  C7I     0.00   0.0  0
 T8W  CONST_126  C7F  C7G  C7H  C7I     0.00   0.0  0
 T8W  CONST_127  C3F  C3E  C3J  C3I     0.00   0.0  0
 T8W  CONST_128  C3F  C3G  C3H  C3I     0.00   0.0  0
 T8W  CONST_129  C1D  C1C  C1K  C1L   180.00   0.0  0
 T8W  CONST_130  C8I  C8J  C8E  C8D   180.00   0.0  0
 T8W  CONST_131  C8G  C8F  C8E  C8D   180.00   0.0  0
 T8W  CONST_132  C8A  C8B  C8C  C8D   180.00   0.0  0
 T8W  CONST_133  C8L  C8K  C8C  C8D   180.00   0.0  0
 T8W  CONST_134  O1   C1M  C1L  C1K   180.00   0.0  0
 T8W  CONST_135  O1   C1M  C1A  C1B   180.00   0.0  0
 T8W  CONST_136  S1   C8H  C8I  C8J   180.00   0.0  0
 T8W  CONST_137  O2   C8M  C8A  C8B   180.00   0.0  0
 T8W  CONST_138  O2   C8M  C8L  C8K   180.00   0.0  0
 T8W  CONST_139  C8   C8A  C8M  O2      0.00   0.0  0
 T8W  CONST_140  C1   C8L  C8M  O2      0.00   0.0  0
 T8W  CONST_141  O1B  C7M  C7L  C8      0.00   0.0  0
 T8W  CONST_142  C1   C1A  C1M  O1      0.00   0.0  0
 T8W  CONST_143  C2   C1L  C1M  O1      0.00   0.0  0
 T8W  CONST_144  O2A  C4M  C4A  C4      0.00   0.0  0
 T8W  CONST_145  O1C  C3M  C3L  C4      0.00   0.0  0
 T8W  CONST_146  O2B  C6M  C6A  C6      0.00   0.0  0
 T8W  CONST_147  O1A  C5M  C5L  C6      0.00   0.0  0
 T8W  CONST_148  O2C  C2M  C2A  C2      0.00   0.0  0
 T8W  CONST_149  S1   C8H  C8G  C8F   180.00   0.0  0
 T8W  CONST_150  C1A  C1B  C1C  C1D   180.00   0.0  0
 T8W  CONST_151  C1I  C1J  C1E  C1D   180.00   0.0  0
 T8W  CONST_152  C1G  C1F  C1E  C1D   180.00   0.0  0
 T8W  CONST_153  S2   C1H  C1I  C1J   180.00   0.0  0
 T8W  CONST_154  C4D  C4C  C4B  C4A   180.00   0.0  0
 T8W  CONST_155  C6D  C6C  C6B  C6A   180.00   0.0  0
 T8W  CONST_156  C2D  C2C  C2B  C2A   180.00   0.0  0
 T8W  CONST_157  S2   C1H  C1G  C1F   180.00   0.0  0
 T8W  CONST_158  O2A  C4M  C4A  C4B   180.00   0.0  0
 T8W  CONST_159  O2B  C6M  C6A  C6B   180.00   0.0  0
 T8W  CONST_160  O2C  C2M  C2A  C2B   180.00   0.0  0
 T8W  CONST_161  O2A  C4M  C4L  C4K   180.00   0.0  0
 T8W  CONST_162  O2B  C6M  C6L  C6K   180.00   0.0  0
 T8W  CONST_163  O2C  C2M  C2L  C2K   180.00   0.0  0
 T8W  CONST_164  C4D  C4C  C4K  C4L   180.00   0.0  0
 T8W  CONST_165  C6D  C6C  C6K  C6L   180.00   0.0  0
 T8W  CONST_166  C2D  C2C  C2K  C2L   180.00   0.0  0
 T8W  CONST_167  O1A  C5M  C5A  C5      0.00   0.0  0
 T8W  CONST_168  O2A  C4M  C4L  C5      0.00   0.0  0
 T8W  CONST_169  O2B  C6M  C6L  C7      0.00   0.0  0
 T8W  CONST_170  O1B  C7M  C7A  C7      0.00   0.0  0
 T8W  CONST_171  O1C  C3M  C3A  C3      0.00   0.0  0
 T8W  CONST_172  O2C  C2M  C2L  C3      0.00   0.0  0
 T8W  CONST_173  C5D  C5C  C5B  C5A   180.00   0.0  0
 T8W  CONST_174  C7D  C7C  C7B  C7A   180.00   0.0  0
 T8W  CONST_175  C3D  C3C  C3B  C3A   180.00   0.0  0
 T8W  CONST_176  O1A  C5M  C5A  C5B   180.00   0.0  0
 T8W  CONST_177  O1B  C7M  C7A  C7B   180.00   0.0  0
 T8W  CONST_178  O1C  C3M  C3A  C3B   180.00   0.0  0
 T8W  CONST_179  C5K  C5L  C5M  O1A   180.00   0.0  0
 T8W  CONST_180  C7K  C7L  C7M  O1B   180.00   0.0  0
 T8W  CONST_181  C3K  C3L  C3M  O1C   180.00   0.0  0
 T8W  CONST_182  C2J  C2I  C2H  S3    180.00   0.0  0
 T8W  CONST_183  C2F  C2G  C2H  S3    180.00   0.0  0
 T8W  CONST_184  C3J  C3I  C3H  S4    180.00   0.0  0
 T8W  CONST_185  C3F  C3G  C3H  S4    180.00   0.0  0
 T8W  CONST_186  C4F  C4G  C4H  S5    180.00   0.0  0
 T8W  CONST_187  C4J  C4I  C4H  S5    180.00   0.0  0
 T8W  CONST_188  C5F  C5G  C5H  S6    180.00   0.0  0
 T8W  CONST_189  C5J  C5I  C5H  S6    180.00   0.0  0
 T8W  CONST_190  C6F  C6G  C6H  S7    180.00   0.0  0
 T8W  CONST_191  C6J  C6I  C6H  S7    180.00   0.0  0
 T8W  CONST_192  C7J  C7I  C7H  S8    180.00   0.0  0
 T8W  CONST_193  C7F  C7G  C7H  S8    180.00   0.0  0
 T8W  CONST_194  C5D  C5C  C5K  C5L   180.00   0.0  0
 T8W  CONST_195  C7D  C7C  C7K  C7L   180.00   0.0  0
 T8W  CONST_196  C3D  C3C  C3K  C3L   180.00   0.0  0
 T8W  CONST_197  C4G  C4F  C4E  C4D   180.00   0.0  0
 T8W  CONST_198  C4I  C4J  C4E  C4D   180.00   0.0  0
 T8W  CONST_199  C6G  C6F  C6E  C6D   180.00   0.0  0
 T8W  CONST_200  C6I  C6J  C6E  C6D   180.00   0.0  0
 T8W  CONST_201  C2G  C2F  C2E  C2D   180.00   0.0  0
 T8W  CONST_202  C2I  C2J  C2E  C2D   180.00   0.0  0
 T8W  CONST_203  C5G  C5F  C5E  C5D   180.00   0.0  0
 T8W  CONST_204  C5I  C5J  C5E  C5D   180.00   0.0  0
 T8W  CONST_205  C7I  C7J  C7E  C7D   180.00   0.0  0
 T8W  CONST_206  C7G  C7F  C7E  C7D   180.00   0.0  0
 T8W  CONST_207  C3I  C3J  C3E  C3D   180.00   0.0  0
 T8W  CONST_208  C3G  C3F  C3E  C3D   180.00   0.0  0
 T8W  CONST_209  H18  C8I  C8J  C8E   180.00   0.0  0
 T8W  CONST_210  H19  C8G  C8F  C8E   180.00   0.0  0
 T8W  CONST_211  H4   C1B  C1A  C1M   180.00   0.0  0
 T8W  CONST_212  H3   C1K  C1L  C1M   180.00   0.0  0
 T8W  CONST_213  H6   C8B  C8A  C8M   180.00   0.0  0
 T8W  CONST_214  H7   C8K  C8L  C8M   180.00   0.0  0
 T8W  CONST_215  H4   C1B  C1C  C1K   180.00   0.0  0
 T8W  CONST_216  H3   C1K  C1C  C1B   180.00   0.0  0
 T8W  CONST_217  H20  C8F  C8E  C8J   180.00   0.0  0
 T8W  CONST_218  H7   C8K  C8C  C8B   180.00   0.0  0
 T8W  CONST_219  H6   C8B  C8C  C8K   180.00   0.0  0
 T8W  CONST_220  H88  C7K  C7L  C8      0.00   0.0  0
 T8W  CONST_221  H6   C8B  C8A  C8      0.00   0.0  0
 T8W  CONST_222  H27  C4B  C4A  C4      0.00   0.0  0
 T8W  CONST_223  H63  C3K  C3L  C4      0.00   0.0  0
 T8W  CONST_224  H28  C6B  C6A  C6      0.00   0.0  0
 T8W  CONST_225  H50  C5K  C5L  C6      0.00   0.0  0
 T8W  CONST_226  H3   C1K  C1L  C2      0.00   0.0  0
 T8W  CONST_227  H29  C2B  C2A  C2      0.00   0.0  0
 T8W  CONST_228  H19  C8G  C8H  C8I   180.00   0.0  0
 T8W  CONST_229  H5   C8J  C8I  C8H   180.00   0.0  0
 T8W  CONST_230  H20  C8F  C8G  C8H   180.00   0.0  0
 T8W  CONST_231  H18  C8I  C8H  C8G   180.00   0.0  0
 T8W  CONST_232  H5   C8J  C8E  C8F   180.00   0.0  0
 T8W  CONST_233  H24  C1I  C1J  C1E   180.00   0.0  0
 T8W  CONST_234  H25  C1G  C1F  C1E   180.00   0.0  0
 T8W  CONST_235  H26  C1F  C1E  C1J   180.00   0.0  0
 T8W  CONST_236  H25  C1G  C1H  C1I   180.00   0.0  0
 T8W  CONST_237  H23  C1J  C1I  C1H   180.00   0.0  0
 T8W  CONST_238  H26  C1F  C1G  C1H   180.00   0.0  0
 T8W  CONST_239  H24  C1I  C1H  C1G   180.00   0.0  0
 T8W  CONST_240  H23  C1J  C1E  C1F   180.00   0.0  0
 T8W  CONST_241  H30  C4K  C4C  C4B   180.00   0.0  0
 T8W  CONST_242  H31  C6K  C6C  C6B   180.00   0.0  0
 T8W  CONST_243  H32  C2K  C2C  C2B   180.00   0.0  0
 T8W  CONST_244  H27  C4B  C4C  C4K   180.00   0.0  0
 T8W  CONST_245  H28  C6B  C6C  C6K   180.00   0.0  0
 T8W  CONST_246  H29  C2B  C2C  C2K   180.00   0.0  0
 T8W  CONST_247  H7   C8K  C8L  C1      0.00   0.0  0
 T8W  CONST_248  H4   C1B  C1A  C1      0.00   0.0  0
 T8W  CONST_249  H41  C5B  C5A  C5      0.00   0.0  0
 T8W  CONST_250  H30  C4K  C4L  C5      0.00   0.0  0
 T8W  CONST_251  H31  C6K  C6L  C7      0.00   0.0  0
 T8W  CONST_252  H42  C7B  C7A  C7      0.00   0.0  0
 T8W  CONST_253  H43  C3B  C3A  C3      0.00   0.0  0
 T8W  CONST_254  H32  C2K  C2L  C3      0.00   0.0  0
 T8W  CONST_255  H50  C5K  C5C  C5B   180.00   0.0  0
 T8W  CONST_256  H88  C7K  C7C  C7B   180.00   0.0  0
 T8W  CONST_257  H63  C3K  C3C  C3B   180.00   0.0  0
 T8W  CONST_258  H41  C5B  C5C  C5K   180.00   0.0  0
 T8W  CONST_259  H42  C7B  C7C  C7K   180.00   0.0  0
 T8W  CONST_260  H43  C3B  C3C  C3K   180.00   0.0  0
 T8W  CONST_261  H50  C5K  C5L  C5M   180.00   0.0  0
 T8W  CONST_262  H41  C5B  C5A  C5M   180.00   0.0  0
 T8W  CONST_263  H42  C7B  C7A  C7M   180.00   0.0  0
 T8W  CONST_264  H88  C7K  C7L  C7M   180.00   0.0  0
 T8W  CONST_265  H63  C3K  C3L  C3M   180.00   0.0  0
 T8W  CONST_266  H43  C3B  C3A  C3M   180.00   0.0  0
 T8W  CONST_267  H30  C4K  C4L  C4M   180.00   0.0  0
 T8W  CONST_268  H27  C4B  C4A  C4M   180.00   0.0  0
 T8W  CONST_269  H31  C6K  C6L  C6M   180.00   0.0  0
 T8W  CONST_270  H28  C6B  C6A  C6M   180.00   0.0  0
 T8W  CONST_271  H29  C2B  C2A  C2M   180.00   0.0  0
 T8W  CONST_272  H32  C2K  C2L  C2M   180.00   0.0  0
 T8W  CONST_273  H67  C4G  C4F  C4E   180.00   0.0  0
 T8W  CONST_274  H68  C4I  C4J  C4E   180.00   0.0  0
 T8W  CONST_275  H79  C6G  C6F  C6E   180.00   0.0  0
 T8W  CONST_276  H81  C6I  C6J  C6E   180.00   0.0  0
 T8W  CONST_277  H54  C2G  C2F  C2E   180.00   0.0  0
 T8W  CONST_278  H56  C2I  C2J  C2E   180.00   0.0  0
 T8W  CONST_279  H66  C4F  C4E  C4J   180.00   0.0  0
 T8W  CONST_280  H78  C6F  C6E  C6J   180.00   0.0  0
 T8W  CONST_281  H53  C2F  C2E  C2J   180.00   0.0  0
 T8W  CONST_282  H67  C4G  C4H  C4I   180.00   0.0  0
 T8W  CONST_283  H79  C6G  C6H  C6I   180.00   0.0  0
 T8W  CONST_284  H54  C2G  C2H  C2I   180.00   0.0  0
 T8W  CONST_285  H66  C4F  C4G  C4H   180.00   0.0  0
 T8W  CONST_286  H69  C4J  C4I  C4H   180.00   0.0  0
 T8W  CONST_287  H78  C6F  C6G  C6H   180.00   0.0  0
 T8W  CONST_288  H80  C6J  C6I  C6H   180.00   0.0  0
 T8W  CONST_289  H55  C2J  C2I  C2H   180.00   0.0  0
 T8W  CONST_290  H53  C2F  C2G  C2H   180.00   0.0  0
 T8W  CONST_291  H68  C4I  C4H  C4G   180.00   0.0  0
 T8W  CONST_292  H81  C6I  C6H  C6G   180.00   0.0  0
 T8W  CONST_293  H56  C2I  C2H  C2G   180.00   0.0  0
 T8W  CONST_294  H69  C4J  C4E  C4F   180.00   0.0  0
 T8W  CONST_295  H80  C6J  C6E  C6F   180.00   0.0  0
 T8W  CONST_296  H55  C2J  C2E  C2F   180.00   0.0  0
 T8W  CONST_297  H73  C5G  C5F  C5E   180.00   0.0  0
 T8W  CONST_298  H74  C5I  C5J  C5E   180.00   0.0  0
 T8W  CONST_299  H83  C7I  C7J  C7E   180.00   0.0  0
 T8W  CONST_300  H82  C7G  C7F  C7E   180.00   0.0  0
 T8W  CONST_301  H61  C3I  C3J  C3E   180.00   0.0  0
 T8W  CONST_302  H60  C3G  C3F  C3E   180.00   0.0  0
 T8W  CONST_303  H72  C5F  C5E  C5J   180.00   0.0  0
 T8W  CONST_304  H85  C7F  C7E  C7J   180.00   0.0  0
 T8W  CONST_305  H59  C3F  C3E  C3J   180.00   0.0  0
 T8W  CONST_306  H73  C5G  C5H  C5I   180.00   0.0  0
 T8W  CONST_307  H82  C7G  C7H  C7I   180.00   0.0  0
 T8W  CONST_308  H60  C3G  C3H  C3I   180.00   0.0  0
 T8W  CONST_309  H72  C5F  C5G  C5H   180.00   0.0  0
 T8W  CONST_310  H75  C5J  C5I  C5H   180.00   0.0  0
 T8W  CONST_311  H84  C7J  C7I  C7H   180.00   0.0  0
 T8W  CONST_312  H85  C7F  C7G  C7H   180.00   0.0  0
 T8W  CONST_313  H62  C3J  C3I  C3H   180.00   0.0  0
 T8W  CONST_314  H59  C3F  C3G  C3H   180.00   0.0  0
 T8W  CONST_315  H74  C5I  C5H  C5G   180.00   0.0  0
 T8W  CONST_316  H83  C7I  C7H  C7G   180.00   0.0  0
 T8W  CONST_317  H61  C3I  C3H  C3G   180.00   0.0  0
 T8W  CONST_318  H75  C5J  C5E  C5F   180.00   0.0  0
 T8W  CONST_319  H84  C7J  C7E  C7F   180.00   0.0  0
 T8W  CONST_320  H62  C3J  C3E  C3F   180.00   0.0  0
 T8W  Var_01     C8B  C8C  C8D  C8E    65.43  30.0  2
 T8W  Var_02     C8K  C8C  C8D  C8E  -112.16  30.0  2
 T8W  Var_03     C1E  C1D  C1C  C1K    -0.60  30.0  2
 T8W  Var_04     C1J  C1E  C1D  C1C    82.24  30.0  2
 T8W  Var_05     C1F  C1E  C1D  C1C   -96.67  30.0  2
 T8W  Var_06     C1E  C1D  C1C  C1B   179.57  30.0  2
 T8W  Var_07     C8C  C8D  C8E  C8J    62.61  30.0  2
 T8W  Var_08     C8F  C8E  C8D  C8C  -117.43  30.0  1
 T8W  Var_09     C4F  C4E  C4D  C4C   178.93  30.0  2
 T8W  Var_10     C4J  C4E  C4D  C4C    -2.28  30.0  2
 T8W  Var_11     C4E  C4D  C4C  C4B    82.01  30.0  2
 T8W  Var_12     C6E  C6D  C6C  C6B    83.55  30.0  3
 T8W  Var_13     C2E  C2D  C2C  C2B    75.44  30.0  2
 T8W  Var_14     C6F  C6E  C6D  C6C   177.55  30.0  1
 T8W  Var_15     C6J  C6E  C6D  C6C    -5.10  30.0  1
 T8W  Var_16     C2F  C2E  C2D  C2C    28.97  30.0  2
 T8W  Var_17     C2J  C2E  C2D  C2C  -152.80  30.0  2
 T8W  Var_18     C4E  C4D  C4C  C4K   -95.96  30.0  2
 T8W  Var_19     C6E  C6D  C6C  C6K   -93.17  30.0  3
 T8W  Var_20     C2E  C2D  C2C  C2K  -103.27  30.0  2
 T8W  Var_21     C5E  C5D  C5C  C5B   141.03  30.0  3
 T8W  Var_22     C7E  C7D  C7C  C7B   127.85  30.0  3
 T8W  Var_23     C3E  C3D  C3C  C3B   141.70  30.0  2
 T8W  Var_24     C5F  C5E  C5D  C5C   -80.89  30.0  2
 T8W  Var_25     C5J  C5E  C5D  C5C    97.88  30.0  2
 T8W  Var_26     C7J  C7E  C7D  C7C   -75.20  30.0  2
 T8W  Var_27     C7F  C7E  C7D  C7C   102.50  30.0  2
 T8W  Var_28     C3J  C3E  C3D  C3C   -79.31  30.0  2
 T8W  Var_29     C3F  C3E  C3D  C3C    98.04  30.0  2
 T8W  Var_30     C5E  C5D  C5C  C5K   -40.90  30.0  3
 T8W  Var_31     C7E  C7D  C7C  C7K   -52.16  30.0  3
 T8W  Var_32     C3E  C3D  C3C  C3K   -38.74  30.0  2
 T8W  Var_33     H33  C1   C1A  C1M   148.56  30.0  1
 T8W  Var_34     H34  C1   C1A  C1M    32.90  30.0  1
 T8W  Var_35     H16  C2   C1L  C1M    28.44  30.0  1
 T8W  Var_36     H17  C2   C1L  C1M   142.58  30.0  1
 T8W  Var_37     H9   C8   C8A  C8M   -25.95  30.0  1
 T8W  Var_38     H10  C8   C8A  C8M  -140.54  30.0  1
 T8W  Var_39     H33  C1   C8L  C8M  -160.14  30.0  1
 T8W  Var_40     H34  C1   C8L  C8M   -45.09  30.0  1
 T8W  Var_41     H16  C2   C1L  C1K  -149.07  30.0  1
 T8W  Var_42     H17  C2   C1L  C1K   -34.93  30.0  1
 T8W  Var_43     H33  C1   C1A  C1B   -32.15  30.0  1
 T8W  Var_44     H34  C1   C1A  C1B  -147.81  30.0  1
 T8W  Var_45     H9   C8   C8A  C8B   154.50  30.0  1
 T8W  Var_46     H10  C8   C8A  C8B    39.91  30.0  1
 T8W  Var_47     H33  C1   C8L  C8K    16.73  30.0  1
 T8W  Var_48     H34  C1   C8L  C8K   131.78  30.0  1
 T8W  Var_49     H12  C4   C4A  C4B    42.20  30.0  1
 T8W  Var_50     H13  C4   C4A  C4B   157.40  30.0  1
 T8W  Var_51     H14  C6   C6A  C6B    40.36  30.0  1
 T8W  Var_52     H15  C6   C6A  C6B   156.47  30.0  1
 T8W  Var_53     H16  C2   C2A  C2B   136.54  30.0  1
 T8W  Var_54     H17  C2   C2A  C2B    22.92  30.0  1
 T8W  Var_55     H35  C5   C4L  C4K   145.28  30.0  1
 T8W  Var_56     H36  C5   C4L  C4K    29.43  30.0  1
 T8W  Var_57     H37  C7   C6L  C6K    10.57  30.0  1
 T8W  Var_58     H38  C7   C6L  C6K   126.46  30.0  1
 T8W  Var_59     H39  C3   C2L  C2K   146.91  30.0  1
 T8W  Var_60     H40  C3   C2L  C2K    31.05  30.0  1
 T8W  Var_61     H35  C5   C5A  C5B  -146.62  30.0  1
 T8W  Var_62     H36  C5   C5A  C5B   -30.72  30.0  1
 T8W  Var_63     H37  C7   C7A  C7B   -57.64  30.0  1
 T8W  Var_64     H38  C7   C7A  C7B  -173.80  30.0  1
 T8W  Var_65     H39  C3   C3A  C3B  -143.36  30.0  1
 T8W  Var_66     H40  C3   C3A  C3B   -28.32  30.0  1
 T8W  Var_67     H14  C6   C5L  C5K   -24.96  30.0  1
 T8W  Var_68     H15  C6   C5L  C5K  -140.97  30.0  1
 T8W  Var_69     H9   C8   C7L  C7K  -119.36  30.0  1
 T8W  Var_70     H10  C8   C7L  C7K    -5.45  30.0  1
 T8W  Var_71     H12  C4   C3L  C3K   -24.43  30.0  1
 T8W  Var_72     H13  C4   C3L  C3K  -139.77  30.0  1
 T8W  Var_73     H14  C6   C5L  C5M   158.92  30.0  1
 T8W  Var_74     H15  C6   C5L  C5M    42.92  30.0  1
 T8W  Var_75     H35  C5   C5A  C5M    33.76  30.0  1
 T8W  Var_76     H36  C5   C5A  C5M   149.67  30.0  1
 T8W  Var_77     H37  C7   C7A  C7M   121.41  30.0  1
 T8W  Var_78     H38  C7   C7A  C7M     5.25  30.0  1
 T8W  Var_79     H9   C8   C7L  C7M    60.16  30.0  1
 T8W  Var_80     H10  C8   C7L  C7M   174.07  30.0  1
 T8W  Var_81     H12  C4   C3L  C3M   158.73  30.0  1
 T8W  Var_82     H13  C4   C3L  C3M    43.39  30.0  1
 T8W  Var_83     H39  C3   C3A  C3M    35.78  30.0  1
 T8W  Var_84     H40  C3   C3A  C3M   150.83  30.0  1
 T8W  Var_85     H35  C5   C4L  C4M   -36.41  30.0  1
 T8W  Var_86     H36  C5   C4L  C4M  -152.26  30.0  1
 T8W  Var_87     H12  C4   C4A  C4M  -139.05  30.0  1
 T8W  Var_88     H13  C4   C4A  C4M   -23.86  30.0  1
 T8W  Var_89     H37  C7   C6L  C6M  -167.98  30.0  1
 T8W  Var_90     H38  C7   C6L  C6M   -52.10  30.0  1
 T8W  Var_91     H14  C6   C6A  C6M  -142.32  30.0  1
 T8W  Var_92     H15  C6   C6A  C6M   -26.21  30.0  1
 T8W  Var_93     H16  C2   C2A  C2M   -42.06  30.0  1
 T8W  Var_94     H17  C2   C2A  C2M  -155.68  30.0  1
 T8W  Var_95     H39  C3   C2L  C2M   -35.90  30.0  1
 T8W  Var_96     H40  C3   C2L  C2M  -151.76  30.0  1
 T8W  Var_97     C2I  C2H  S3   O17   168.94  30.0  3
 T8W  Var_98     C2G  C2H  S3   O17   -12.16  30.0  3
 T8W  Var_99     C1I  C1H  S2   O13   -85.52  30.0  2
 T8W  Var_100    C1G  C1H  S2   O13    91.92  30.0  2
 T8W  Var_101    C1I  C1H  S2   O14   154.45  30.0  2
 T8W  Var_102    C1G  C1H  S2   O14   -28.11  30.0  2
 T8W  Var_103    C2I  C2H  S3   O15    48.61  30.0  3
 T8W  Var_104    C2G  C2H  S3   O15  -132.48  30.0  3
 T8W  Var_105    C2I  C2H  S3   O16   -70.81  30.0  3
 T8W  Var_106    C2G  C2H  S3   O16   108.09  30.0  3
 T8W  Var_107    C8I  C8H  S1   O11   160.99  30.0  2
 T8W  Var_108    C8G  C8H  S1   O11   -20.44  30.0  2
 T8W  Var_109    C3I  C3H  S4   O20    90.72  30.0  2
 T8W  Var_110    C3G  C3H  S4   O20   -85.70  30.0  2
 T8W  Var_111    C3I  C3H  S4   O19   -29.51  30.0  2
 T8W  Var_112    C3G  C3H  S4   O19   154.07  30.0  2
 T8W  Var_113    C8I  C8H  S1   O9     40.49  30.0  2
 T8W  Var_114    C8G  C8H  S1   O9   -140.94  30.0  2
 T8W  Var_115    O10  S1   C8H  C8I   -78.57  30.0  3
 T8W  Var_116    O10  S1   C8H  C8G   100.00  30.0  3
 T8W  Var_117    O12  S2   C1H  C1I    34.07  30.0  2
 T8W  Var_118    O12  S2   C1H  C1G  -148.50  30.0  2
 T8W  Var_119    C3I  C3H  S4   O18  -150.16  30.0  2
 T8W  Var_120    C3G  C3H  S4   O18    33.43  30.0  2
 T8W  Var_121    C4G  C4H  S5   O21  -142.34  30.0  2
 T8W  Var_122    C4I  C4H  S5   O21    42.86  30.0  2
 T8W  Var_123    C4G  C4H  S5   O22    98.32  30.0  2
 T8W  Var_124    C4I  C4H  S5   O22   -76.47  30.0  2
 T8W  Var_125    C4G  C4H  S5   O23   -20.95  30.0  2
 T8W  Var_126    C4I  C4H  S5   O23   164.26  30.0  2
 T8W  Var_127    C5G  C5H  S6   O24    98.73  30.0  2
 T8W  Var_128    C5I  C5H  S6   O24   -79.06  30.0  2
 T8W  Var_129    C5G  C5H  S6   O25   -21.42  30.0  2
 T8W  Var_130    C5I  C5H  S6   O25   160.79  30.0  2
 T8W  Var_131    C5G  C5H  S6   O26  -141.93  30.0  2
 T8W  Var_132    C5I  C5H  S6   O26    40.28  30.0  2
 T8W  Var_133    C6G  C6H  S7   O27   -21.36  30.0  2
 T8W  Var_134    C6I  C6H  S7   O27   162.87  30.0  2
 T8W  Var_135    C6G  C6H  S7   O28  -142.12  30.0  2
 T8W  Var_136    C6I  C6H  S7   O28    42.11  30.0  2
 T8W  Var_137    C6G  C6H  S7   O29    98.44  30.0  2
 T8W  Var_138    C6I  C6H  S7   O29   -77.33  30.0  2
 T8W  Var_139    C7I  C7H  S8   O30   103.82  30.0  3
 T8W  Var_140    C7G  C7H  S8   O30   -72.92  30.0  3
 T8W  Var_141    C7I  C7H  S8   O31   -16.26  30.0  3
 T8W  Var_142    C7G  C7H  S8   O31   167.00  30.0  3
 T8W  Var_143    C7I  C7H  S8   O32  -136.78  30.0  3
 T8W  Var_144    C7G  C7H  S8   O32    46.48  30.0  3
 T8W  Var_145    H21  C1D  C1C  C1K   122.26  30.0  2
 T8W  Var_146    H22  C1D  C1C  C1K  -123.22  30.0  2
 T8W  Var_147    H21  C1D  C1C  C1B   -57.57  30.0  2
 T8W  Var_148    H22  C1D  C1C  C1B    56.95  30.0  2
 T8W  Var_149    H1   C8D  C8E  C8J  -175.13  30.0  2
 T8W  Var_150    H2   C8D  C8E  C8J   -59.35  30.0  2
 T8W  Var_151    H1   C8D  C8C  C8B   -56.51  30.0  2
 T8W  Var_152    H2   C8D  C8C  C8B  -172.42  30.0  2
 T8W  Var_153    H1   C8D  C8C  C8K   125.91  30.0  2
 T8W  Var_154    H2   C8D  C8C  C8K     9.99  30.0  2
 T8W  Var_155    H1   C8D  C8E  C8F     4.83  30.0  2
 T8W  Var_156    H2   C8D  C8E  C8F   120.61  30.0  2
 T8W  Var_157    H21  C1D  C1E  C1J   -40.13  30.0  2
 T8W  Var_158    H22  C1D  C1E  C1J  -155.56  30.0  2
 T8W  Var_159    H21  C1D  C1E  C1F   140.96  30.0  2
 T8W  Var_160    H22  C1D  C1E  C1F    25.53  30.0  2
 T8W  Var_161    H64  C4D  C4C  C4B  -155.48  30.0  2
 T8W  Var_162    H65  C4D  C4C  C4B   -39.65  30.0  2
 T8W  Var_163    H76  C6D  C6C  C6B   -37.43  30.0  3
 T8W  Var_164    H77  C6D  C6C  C6B  -153.58  30.0  3
 T8W  Var_165    H51  C2D  C2C  C2B  -162.66  30.0  2
 T8W  Var_166    H52  C2D  C2C  C2B   -47.15  30.0  2
 T8W  Var_167    H64  C4D  C4C  C4K    26.55  30.0  2
 T8W  Var_168    H65  C4D  C4C  C4K   142.39  30.0  2
 T8W  Var_169    H76  C6D  C6C  C6K   145.85  30.0  3
 T8W  Var_170    H77  C6D  C6C  C6K    29.70  30.0  3
 T8W  Var_171    H51  C2D  C2C  C2K    18.64  30.0  2
 T8W  Var_172    H52  C2D  C2C  C2K   134.15  30.0  2
 T8W  Var_173    H70  C5D  C5C  C5B    17.69  30.0  3
 T8W  Var_174    H71  C5D  C5C  C5B   -97.40  30.0  3
 T8W  Var_175    H86  C7D  C7C  C7B     6.40  30.0  3
 T8W  Var_176    H87  C7D  C7C  C7B  -109.98  30.0  3
 T8W  Var_177    H57  C3D  C3C  C3B   -96.92  30.0  2
 T8W  Var_178    H58  C3D  C3C  C3B    19.02  30.0  2
 T8W  Var_179    H70  C5D  C5C  C5K  -164.24  30.0  3
 T8W  Var_180    H71  C5D  C5C  C5K    80.67  30.0  3
 T8W  Var_181    H86  C7D  C7C  C7K  -173.61  30.0  3
 T8W  Var_182    H87  C7D  C7C  C7K    70.01  30.0  3
 T8W  Var_183    H57  C3D  C3C  C3K    82.64  30.0  2
 T8W  Var_184    H58  C3D  C3C  C3K  -161.43  30.0  2
 T8W  Var_185    H64  C4D  C4E  C4J  -125.45  30.0  1
 T8W  Var_186    H65  C4D  C4E  C4J   120.77  30.0  1
 T8W  Var_187    H76  C6D  C6E  C6J   117.05  30.0  2
 T8W  Var_188    H77  C6D  C6E  C6J  -128.69  30.0  2
 T8W  Var_189    H51  C2D  C2E  C2J    84.87  30.0  1
 T8W  Var_190    H52  C2D  C2E  C2J   -29.54  30.0  1
 T8W  Var_191    H64  C4D  C4E  C4F    55.76  30.0  1
 T8W  Var_192    H65  C4D  C4E  C4F   -58.02  30.0  1
 T8W  Var_193    H76  C6D  C6E  C6F   -60.31  30.0  2
 T8W  Var_194    H77  C6D  C6E  C6F    53.96  30.0  2
 T8W  Var_195    H51  C2D  C2E  C2F   -93.35  30.0  1
 T8W  Var_196    H52  C2D  C2E  C2F   152.23  30.0  1
 T8W  Var_197    H70  C5D  C5E  C5J  -139.39  30.0  2
 T8W  Var_198    H71  C5D  C5E  C5J   -23.74  30.0  2
 T8W  Var_199    H86  C7D  C7E  C7J    45.84  30.0  3
 T8W  Var_200    H87  C7D  C7E  C7J   162.44  30.0  3
 T8W  Var_201    H57  C3D  C3E  C3J   159.23  30.0  2
 T8W  Var_202    H58  C3D  C3E  C3J    42.85  30.0  2
 T8W  Var_203    H70  C5D  C5E  C5F    41.84  30.0  2
 T8W  Var_204    H71  C5D  C5E  C5F   157.49  30.0  2
 T8W  Var_205    H86  C7D  C7E  C7F  -136.47  30.0  3
 T8W  Var_206    H87  C7D  C7E  C7F   -19.86  30.0  3
 T8W  Var_207    H57  C3D  C3E  C3F   -23.42  30.0  2
 T8W  Var_208    H58  C3D  C3E  C3F  -139.80  30.0  2

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
 T8W  plan-1   C8M  0.020
 T8W  plan-1   C8B  0.020
 T8W  plan-1   C8C  0.020
 T8W  plan-1   C8K  0.020
 T8W  plan-1   C8L  0.020
 T8W  plan-1   C8A  0.020
 T8W  plan-1   O2   0.020
 T8W  plan-1   C8   0.020
 T8W  plan-1   C1   0.020
 T8W  plan-1   H6   0.020
 T8W  plan-1   H7   0.020
 T8W  plan-1   C8D  0.020
 T8W  plan-2   C1D  0.020
 T8W  plan-2   C1E  0.020
 T8W  plan-2   C1J  0.020
 T8W  plan-2   C1I  0.020
 T8W  plan-2   C1H  0.020
 T8W  plan-2   C1G  0.020
 T8W  plan-2   C1F  0.020
 T8W  plan-2   S2   0.020
 T8W  plan-2   H23  0.020
 T8W  plan-2   H24  0.020
 T8W  plan-2   H25  0.020
 T8W  plan-2   H26  0.020
 T8W  plan-3   S5   0.020
 T8W  plan-3   C4D  0.020
 T8W  plan-3   C4E  0.020
 T8W  plan-3   C4J  0.020
 T8W  plan-3   C4I  0.020
 T8W  plan-3   C4H  0.020
 T8W  plan-3   C4G  0.020
 T8W  plan-3   C4F  0.020
 T8W  plan-3   H66  0.020
 T8W  plan-3   H67  0.020
 T8W  plan-3   H68  0.020
 T8W  plan-3   H69  0.020
 T8W  plan-4   S7   0.020
 T8W  plan-4   C6D  0.020
 T8W  plan-4   C6E  0.020
 T8W  plan-4   C6J  0.020
 T8W  plan-4   C6I  0.020
 T8W  plan-4   C6H  0.020
 T8W  plan-4   C6G  0.020
 T8W  plan-4   C6F  0.020
 T8W  plan-4   H78  0.020
 T8W  plan-4   H79  0.020
 T8W  plan-4   H80  0.020
 T8W  plan-4   H81  0.020
 T8W  plan-5   S3   0.020
 T8W  plan-5   C2E  0.020
 T8W  plan-5   C2J  0.020
 T8W  plan-5   C2I  0.020
 T8W  plan-5   C2H  0.020
 T8W  plan-5   C2G  0.020
 T8W  plan-5   C2F  0.020
 T8W  plan-5   H53  0.020
 T8W  plan-5   H54  0.020
 T8W  plan-5   H55  0.020
 T8W  plan-5   H56  0.020
 T8W  plan-5   C2D  0.020
 T8W  plan-6   S8   0.020
 T8W  plan-6   C7D  0.020
 T8W  plan-6   C7E  0.020
 T8W  plan-6   C7J  0.020
 T8W  plan-6   C7I  0.020
 T8W  plan-6   C7H  0.020
 T8W  plan-6   C7G  0.020
 T8W  plan-6   C7F  0.020
 T8W  plan-6   H82  0.020
 T8W  plan-6   H83  0.020
 T8W  plan-6   H84  0.020
 T8W  plan-6   H85  0.020
 T8W  plan-7   S4   0.020
 T8W  plan-7   C3D  0.020
 T8W  plan-7   C3E  0.020
 T8W  plan-7   C3J  0.020
 T8W  plan-7   C3I  0.020
 T8W  plan-7   C3H  0.020
 T8W  plan-7   C3G  0.020
 T8W  plan-7   C3F  0.020
 T8W  plan-7   H59  0.020
 T8W  plan-7   H60  0.020
 T8W  plan-7   H61  0.020
 T8W  plan-7   H62  0.020
 T8W  plan-8   S6   0.020
 T8W  plan-8   C5D  0.020
 T8W  plan-8   C5E  0.020
 T8W  plan-8   C5J  0.020
 T8W  plan-8   C5I  0.020
 T8W  plan-8   C5H  0.020
 T8W  plan-8   C5G  0.020
 T8W  plan-8   C5F  0.020
 T8W  plan-8   H72  0.020
 T8W  plan-8   H73  0.020
 T8W  plan-8   H74  0.020
 T8W  plan-8   H75  0.020
 T8W  plan-9   C6   0.020
 T8W  plan-9   C6A  0.020
 T8W  plan-9   C6B  0.020
 T8W  plan-9   C6C  0.020
 T8W  plan-9   C6K  0.020
 T8W  plan-9   C6L  0.020
 T8W  plan-9   C7   0.020
 T8W  plan-9   C6M  0.020
 T8W  plan-9   C6D  0.020
 T8W  plan-9   H28  0.020
 T8W  plan-9   H31  0.020
 T8W  plan-9   O2B  0.020
 T8W  plan-10  C4C  0.020
 T8W  plan-10  C4   0.020
 T8W  plan-10  C4A  0.020
 T8W  plan-10  C4B  0.020
 T8W  plan-10  C4K  0.020
 T8W  plan-10  C4L  0.020
 T8W  plan-10  C5   0.020
 T8W  plan-10  C4M  0.020
 T8W  plan-10  C4D  0.020
 T8W  plan-10  H27  0.020
 T8W  plan-10  H30  0.020
 T8W  plan-10  O2A  0.020
 T8W  plan-11  C1L  0.020
 T8W  plan-11  C1M  0.020
 T8W  plan-11  C1K  0.020
 T8W  plan-11  C1C  0.020
 T8W  plan-11  C1B  0.020
 T8W  plan-11  O1   0.020
 T8W  plan-11  C2   0.020
 T8W  plan-11  C1D  0.020
 T8W  plan-11  C1   0.020
 T8W  plan-11  C1A  0.020
 T8W  plan-11  H3   0.020
 T8W  plan-11  H4   0.020
 T8W  plan-12  C8   0.020
 T8W  plan-12  C7   0.020
 T8W  plan-12  C7A  0.020
 T8W  plan-12  C7B  0.020
 T8W  plan-12  C7C  0.020
 T8W  plan-12  C7K  0.020
 T8W  plan-12  C7L  0.020
 T8W  plan-12  C7M  0.020
 T8W  plan-12  C7D  0.020
 T8W  plan-12  H42  0.020
 T8W  plan-12  H88  0.020
 T8W  plan-12  O1B  0.020
 T8W  plan-13  C6   0.020
 T8W  plan-13  C5   0.020
 T8W  plan-13  C5A  0.020
 T8W  plan-13  C5B  0.020
 T8W  plan-13  C5C  0.020
 T8W  plan-13  C5K  0.020
 T8W  plan-13  C5L  0.020
 T8W  plan-13  C5M  0.020
 T8W  plan-13  C5D  0.020
 T8W  plan-13  H41  0.020
 T8W  plan-13  H50  0.020
 T8W  plan-13  O1A  0.020
 T8W  plan-14  C4   0.020
 T8W  plan-14  C3   0.020
 T8W  plan-14  C3A  0.020
 T8W  plan-14  C3B  0.020
 T8W  plan-14  C3C  0.020
 T8W  plan-14  C3K  0.020
 T8W  plan-14  C3L  0.020
 T8W  plan-14  C3M  0.020
 T8W  plan-14  C3D  0.020
 T8W  plan-14  H43  0.020
 T8W  plan-14  H63  0.020
 T8W  plan-14  O1C  0.020
 T8W  plan-15  C2   0.020
 T8W  plan-15  C2A  0.020
 T8W  plan-15  C2B  0.020
 T8W  plan-15  C2C  0.020
 T8W  plan-15  C2K  0.020
 T8W  plan-15  C2L  0.020
 T8W  plan-15  C3   0.020
 T8W  plan-15  C2M  0.020
 T8W  plan-15  H29  0.020
 T8W  plan-15  H32  0.020
 T8W  plan-15  C2D  0.020
 T8W  plan-15  O2C  0.020
 T8W  plan-16  C8E  0.020
 T8W  plan-16  C8J  0.020
 T8W  plan-16  C8I  0.020
 T8W  plan-16  C8H  0.020
 T8W  plan-16  C8G  0.020
 T8W  plan-16  C8F  0.020
 T8W  plan-16  S1   0.020
 T8W  plan-16  H5   0.020
 T8W  plan-16  H18  0.020
 T8W  plan-16  H19  0.020
 T8W  plan-16  H20  0.020
 T8W  plan-16  C8D  0.020

