S1: Optimized geometry (B3PW91/6-31G*) of helix
 
       Standard orientation:       
 ---------------------------------------------
  n?   Numb     Coordinates (Angstroms)
 Atom  Atom      X          Y          Z
 ---------------------------------------------
    1   6   -5.613518    1.579740   -3.633059
    2   6   -5.386124    1.027623   -2.224669
    3   6   -5.367294   -0.505201   -2.227876
    4   7   -5.149960   -1.043431   -0.908591
    5   6   -5.855499   -2.125075   -0.444705
    6   8   -6.664369   -2.749598   -1.130118
    7   7   -5.531876   -2.476315    0.851715
    8   6   -6.372191   -3.401064    1.572279
    9   7   -4.160727    1.537169   -1.636270
   10   6   -4.165611    2.442655   -0.605004
   11   8   -5.187210    2.952403   -0.149621
   12   7   -2.900122    2.754490   -0.137495
   13   6   -2.785934    3.361966    1.166551
   14   6   -2.984424    2.378961    2.337756
   15   6   -2.831395    3.080856    3.685292
   16   7   -2.074476    1.250007    2.235966
   17   6   -2.476572    0.022086    1.797352
   18   8   -3.666444   -0.264684    1.593838
   19   7   -1.458877   -0.888456    1.648139
   20   6   -1.674686   -2.120265    0.925867
   21   6   -1.573738   -1.984033   -0.606620
   22   6   -1.757259   -3.335813   -1.289940
   23   7   -0.319790   -1.362671   -0.998945
   24   6   -0.223795   -0.052376   -1.360846
   25   8   -1.201966    0.694151   -1.512762
   26   7    1.060476    0.380537   -1.595310
   27   6    1.331878    1.792807   -1.714499
   28   6    1.458021    2.524383   -0.362983
   29   6    1.781866    4.002683   -0.560961
   30   7    2.447843    1.885004    0.487756
   31   6    2.110629    1.032412    1.496538
   32   8    0.948598    0.868812    1.899140
   33   7    3.175355    0.390416    2.081122
   34   6    2.943279   -0.701332    2.995111
   35   6    2.688615   -2.050006    2.295188
   36   6    2.451348   -3.172703    3.300252
   37   7    3.788709   -2.381007    1.399417
   38   6    3.728854   -2.237964    0.045105
   39   8    2.699597   -1.921111   -0.562093
   40   7    4.904888   -2.517015   -0.618982
   41   6    5.017913   -2.201860   -2.027222
   42   6    5.253651   -0.709070   -2.312096
   43   6    5.352394   -0.436430   -3.810205
   44   7    6.441760   -0.219970   -1.615431
   45   6    6.363757    0.658108   -0.563102
   46   8    5.294560    0.913674    0.005708
   47   7    7.551484    1.197274   -0.160787
   48   6    7.640079    2.165702    0.911005
   49   1   -5.641328    2.673345   -3.607749
   50   1   -4.806787    1.274406   -4.311650
   51   1   -6.561528    1.218132   -4.049397
   52   1   -6.189159    1.373415   -1.566069
   53   1   -4.587665   -0.849158   -2.930944
   54   1   -6.318780   -0.899544   -2.597165
   55   1   -4.594514   -0.504212   -0.250063
   56   1   -4.990233   -1.800447    1.382731
   57   1   -5.771059   -4.006741    2.260516
   58   1   -6.849801   -4.057235    0.842028
   59   1   -7.162702   -2.900350    2.152390
   60   1   -3.271658    1.142305   -1.925498
   61   1   -2.161442    2.110385   -0.406907
   62   1   -3.541009    4.150291    1.235320
   63   1   -1.797220    3.836588    1.245292
   64   1   -3.990302    1.959798    2.250142
   65   1   -3.022294    2.385145    4.508432
   66   1   -3.536771    3.915552    3.767646
   67   1   -1.818169    3.485758    3.811364
   68   1   -1.075373    1.424996    2.284869
   69   1   -0.517349   -0.506040    1.647278
   70   1   -2.667726   -2.500617    1.179346
   71   1   -0.939019   -2.857957    1.277092
   72   1   -2.362941   -1.304375   -0.935095
   73   1   -1.722162   -3.226721   -2.378156
   74   1   -2.725550   -3.768480   -1.018576
   75   1   -0.972282   -4.044379   -0.992377
   76   1    0.543819   -1.875136   -0.854143
   77   1    1.807749   -0.214680   -1.251965
   78   1    0.519942    2.243727   -2.291390
   79   1    2.260263    1.920887   -2.288466
   80   1    0.505423    2.422543    0.162518
   81   1    1.831151    4.520949    0.401455
   82   1    1.014461    4.486544   -1.174839
   83   1    2.747337    4.133756   -1.067473
   84   1    3.413532    1.876852    0.175466
   85   1    4.051540    0.399028    1.568850
   86   1    2.075699   -0.447124    3.609677
   87   1    3.811716   -0.788870    3.661981
   88   1    1.811190   -1.936583    1.653478
   89   1    2.235561   -4.116238    2.789689
   90   1    1.602899   -2.931559    3.948744
   91   1    3.327506   -3.324351    3.945051
   92   1    4.628636   -2.762878    1.811730
   93   1    5.760335   -2.422744   -0.088503
   94   1    4.091501   -2.516886   -2.513620
   95   1    5.836785   -2.800769   -2.445255
   96   1    4.412619   -0.155118   -1.888567
   97   1    5.472446    0.633505   -4.007437
   98   1    4.446002   -0.775942   -4.321697
   99   1    6.202637   -0.966973   -4.259660
  100   1    7.318100   -0.292467   -2.114967
  101   1    8.384856    1.013658   -0.699281
  102   1    7.903538    3.161458    0.534598
  103   1    8.384888    1.857888    1.652927
  104   1    6.662308    2.221513    1.390372