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caffeine.pdb

caffeine.pdb 3.4 KB
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  1. HEADER    NONAME 22-Apr-10                                              NONE   1
    2. 

  2. TITLE                                                                   NONE   2
    3. 

  3. AUTHOR    Chemical Structure Services at http://cactus.nci.nih.gov      NONE   3
    4. 

  4. REVDAT   1  22-Apr-10     0                                             NONE   4
    5. 

  5. ATOM      1  C           0      -2.561   1.251  -0.000  0.00  0.00           C+0
    6. 

  6. ATOM      2  C           0      -3.261  -1.161  -0.000  0.00  0.00           C+0
    7. 

  7. ATOM      3  C           0       1.534   2.629   0.000  0.00  0.00           C+0
    8. 

  8. ATOM      4  C           0       2.247  -2.176  -0.000  0.00  0.00           C+0
    9. 

  9. ATOM      5  O           0      -0.438  -2.428   0.000  0.00  0.00           O+0
    10. 

  10. ATOM      6  O           0       2.994   0.384   0.000  0.00  0.00           O+0
    11. 

  11. ATOM      7  C           0      -0.016  -1.285  -0.000  0.00  0.00           C+0
    12. 

  12. ATOM      8  C           0       1.791   0.208   0.000  0.00  0.00           C+0
    13. 

  13. ATOM      9  C           0      -0.911  -0.194  -0.000  0.00  0.00           C+0
    14. 

  14. ATOM     10  C           0      -0.403   1.099  -0.000  0.00  0.00           C+0
    15. 

  15. ATOM     11  N           0      -1.445   1.934  -0.000  0.00  0.00           N+0
    16. 

  16. ATOM     12  N           0       0.971   1.277  -0.000  0.00  0.00           N+0
    17. 

  17. ATOM     13  N           0       1.312  -1.048  -0.000  0.00  0.00           N+0
    18. 

  18. ATOM     14  N           0      -2.286  -0.068   0.000  0.00  0.00           N+0
    19. 

  19. ATOM     15  H           0      -3.552   1.680   0.004  0.00  0.00           H+0
    20. 

  20. ATOM     16  H           0      -3.503  -1.433   1.028  0.00  0.00           H+0
    21. 

  21. ATOM     17  H           0      -4.168  -0.840  -0.514  0.00  0.00           H+0
    22. 

  22. ATOM     18  H           0      -2.839  -2.025  -0.514  0.00  0.00           H+0
    23. 

  23. ATOM     19  H           0       1.673   2.965   1.028  0.00  0.00           H+0
    24. 

  24. ATOM     20  H           0       2.495   2.623  -0.514  0.00  0.00           H+0
    25. 

  25. ATOM     21  H           0       0.851   3.307  -0.514  0.00  0.00           H+0
    26. 

  26. ATOM     22  H           0       2.478  -2.456  -1.028  0.00  0.00           H+0
    27. 

  27. ATOM     23  H           0       3.164  -1.888   0.513  0.00  0.00           H+0
    28. 

  28. ATOM     24  H           0       1.793  -3.024   0.514  0.00  0.00           H+0
    29. 

  29. CONECT    1   14   11   15    0                                         NONE  29
    30. 

  30. CONECT    2   14   16   17   18                                         NONE  30
    31. 

  31. CONECT    3   12   19   20   21                                         NONE  31
    32. 

  32. CONECT    4   13   22   23   24                                         NONE  32
    33. 

  33. CONECT    5    7    0    0    0                                         NONE  33
    34. 

  34. CONECT    6    8    0    0    0                                         NONE  34
    35. 

  35. CONECT    7    9   13    5    0                                         NONE  35
    36. 

  36. CONECT    8   12    6   13    0                                         NONE  36
    37. 

  37. CONECT    9   10    7   14    0                                         NONE  37
    38. 

  38. CONECT   10    9   12   11    0                                         NONE  38
    39. 

  39. CONECT   11   10    1    0    0                                         NONE  39
    40. 

  40. CONECT   12   10    8    3    0                                         NONE  40
    41. 

  41. CONECT   13    7    4    8    0                                         NONE  41
    42. 

  42. CONECT   14    9    1    2    0                                         NONE  42
    43. 

  43. END                                                                     NONE  43
    44. 

  44.