Carousel Volume 2 #1/carousel.iso/mactosh/demo/ballstic.sit/internal.example

Text File | 1987-04-18 | 1.6 KB | 34 lines | [TEXT/MACA]

iBILATRIENE        (example of internal coordinate format)
28     (some residues were deleted to get below the 32 atoms limit of the demo)
1.25     1.45   129.00       O  C  C
      1    2    3    4     1.34   109.00   180.00    C
      2    3    4    5     1.47   108.00     0.00    C
      3    4    5    6     1.34   127.00   180.00    C
      4    5    6    7     1.47   130.00   180.00    C
      5    6    7    8     1.48   124.00   200.00    C
      6    7    8    9     1.33   107.00   180.00    C
      7    8    9   10     1.46   106.00     0.00    C
      8    9   10   11     1.47   127.00   180.00    C
      9   10   11   12     1.34   130.00   190.00    C
     10   11   12   13     1.47   127.00   180.00    C
     11   12   13   14     1.34   107.00   180.00    C
     12   13   14   15     1.47   106.00     0.00    C
     13   14   15   16     1.47   124.00   180.00    C
     14   15   16   17     1.34   130.00   200.00    C
     15   16   17   18     1.47   127.00   180.00    C
     16   17   18   19     1.34   107.00   180.00    C
     17   18   19   20     1.45   109.00     0.00    C
     18   19   20   21     1.25   129.00   180.00    O
      4    3    2   22     1.39   112.00     0.00    N
      8    9   10   23     1.42   111.00     0.00    N
     13   14   15   24     1.35   109.00     0.00    N
     18   19   20   25     1.39   112.00     0.00    N
      3    2   22   26     0.99      122.00   180.00    H
      9   10   23   27     0.99      122.00   180.00    H
     19   20   25   28     0.99   122.00   180.00    H
4         (additional ring closing bonds)
5 22
7 23
12 24
17 25