  N1      2.532   9.776  29.137
  C2      2.311   9.561  30.564
  C3      0.927   9.132  30.816
  C4      3.349   8.634  31.212
  O5      3.029   7.666  31.880
  N6      4.612   8.966  31.002
  C7      5.770   8.247  31.554
  C8      6.905   9.202  31.765
  C9      6.171   7.126  30.635
 O10      6.521   7.432  29.509
 N11      6.254   5.867  31.109
 C12      5.729   5.466  32.457
 C13      6.918   4.815  30.296
 C14      8.122   4.179  31.018
 C15      9.131   5.064  31.468
 C16     10.198   4.483  32.375
 C17      9.797   5.812  30.560
 C18      5.950   3.736  29.966
 O19      5.729   2.809  30.771
 N20      5.355   3.681  28.779
 C21      4.608   2.408  28.469
 C22      5.438   4.649  27.719
 C23      6.476   4.248  26.675
 C24      7.002   5.147  25.747
 C25      8.039   6.171  26.498
 C26      7.846   4.414  24.605
 C27      4.068   4.857  27.079
 O28      3.874   4.414  25.904
 N29      3.113   5.369  27.785
 C30      3.362   6.088  29.034
 C31      1.716   5.286  27.249
 C32      0.706   4.926  28.304
 C33     -0.660   4.815  27.702
 C34      1.162   3.611  29.014
 C35      1.344   6.669  26.675
 O36      1.400   7.674  27.389
 N37      0.927   6.730  25.389
 C38      0.761   5.590  24.510
 C39      0.429   8.025  24.951
 C40      0.595   8.275  23.405
 O41      1.934   7.879  23.108
 C42      0.374   9.755  23.091
 C43     -0.014   9.935  21.623
 C44      1.522  10.609  23.491
 C45      1.384  12.038  23.273
 C46      2.117  12.868  22.646
 C47      1.993  14.363  22.485
 C48     -1.038   8.150  25.351
 O49     -1.824   7.306  24.918
 N50     -1.384   9.167  26.139
 C51     -2.684   9.340  26.671
 C52     -2.671   9.285  28.201
 C53     -3.971   9.395  28.816
 C54     -3.210  10.668  26.176
 O55     -2.983  11.723  26.836
 N56     -3.884  10.779  25.046
 C57     -3.944   9.700  24.081
 C58     -4.262  12.107  24.654
 C59     -3.099  12.896  24.213
 O60     -2.334  12.421  23.368
 N61     -2.841  14.134  24.737
 C62     -3.694  14.778  25.768
 C63     -1.674  14.861  24.444
 C64     -1.799  16.286  24.007
 C65     -2.684  16.577  22.914
 C66     -2.684  17.905  22.625
 C67     -2.449  15.788  21.747
 C68     -0.609  14.709  25.570
 O69      0.318  15.539  25.665
 N70     -0.708  13.643  26.374
 C71      0.263  13.422  27.471
 C72     -0.277  13.214  28.795
 C73      0.664  13.187  29.925
 C74     -1.508  14.363  29.088
 C75      1.107  12.190  27.174
 O76      0.522  11.117  26.989
 N77      2.426  12.269  27.158
 C78      3.127  13.505  27.364
 C79      3.196  10.973  27.162
 C80      4.525  11.056  26.420
 C81      5.244   9.755  26.362
 C82      6.573   9.852  25.673
 C83      4.442   8.593  25.723
 C84      3.390  10.668  28.647
 O85      4.194  11.288  29.335

*s-C2-C3

N1-C2-C3
C2-C4-O5
C4-N6-C7-C8
C7-C9-O10
C9-N11-C12
N11-C13-C14-C15-C16
C15-C17
C13-C18-O19
C18-N20-C21
N20-C22-C23-C24-C25
C24-C26
C22-C27-O28
C27-N29-C30
N29-C31-C32-C33
C32-C34
C31-C35-O36
C35-N37-C38
N37-C39-C40-O41
C40-C42-C43
C42-C44-C45-C46-C47
C39-C48-O49
C48-N50-C51-C52-C53
C51-C54-O55
C54-N56-C57
N56-C58-C59-O60
C59-N61-C62
N61-C63-C64-C65-C66
C65-C67
C63-C68-O69
C68-N70-C71-C72-C73
C72-C74
C71-C75-O76
C75-N77-C78
N77-C79-C80-C81-C82
C81-C83
N1-C84-O85
C79-C84

