M. Ramek, C.-H. Yu, and L. Schäfer,
Ab initio conformational analysis of the model tripeptide
N-formyl-L-alanyl-L-alanine amide,
Can. J. Chem. 76, 566-575 (1998).

 

RHF/4-21G optimized conformers:

The following list contains links to all energy minima in the RHF/4-21G potential energy surface, labeled by their absolute energy in Hartree. The relative energy as well as intramolecular interactions (1-2, 1-3, or 1-4) are indicated next to each link.
 
These links return the coordinates in alchemy format, intended for interactive viewing via RasMol. As a prerequisite, RasMol has to be installed and set up as a helper application of the WWW-browser, as described on a page for GABA.
 
WARNING: It appears that some versions of RasMol display an inverted image. Since orientation may be crucial in the case of peptides, it is recommended that the all-trans structure (fifth in the following list) is compared to the graphic next to the above paragraph. If the RasMol window shows the mirror image, switch to the alternate page, which shows inverted structures.

  1. -659.1328881522     (1-3 interaction)   (1-3 interaction)
  2. -659.1301218741     (1-3 interaction)
  3. -659.1295843747     (1-3 interaction)   (1-3 interaction)
  4. -659.1293280372     (1-3 interaction)   (1-3 interaction)
  5. -659.1291613051  
  6. -659.1276896428     (1-3 interaction)
  7. -659.1272265045     (1-3 interaction)
  8. -659.1270751097     (1-4 interaction)
  9. -659.1258924869     (1-3 interaction)
  10. -659.1257193413     (1-3 interaction)
  11. -659.1256339701     (1-3 interaction)   (1-3 interaction)
  12. -659.1253252400  
  13. -659.1249381117     (1-3 interaction)   (1-4
  14. -659.1248609681  *   (1-3 interaction)   (1-4
  15. -659.1246484013  
  16. -659.1245854506     (1-3 interaction)
  17. -659.1244602839  *   (1-3 interaction)   (1-4
  18. -659.1243482433     (1-4
  19. -659.1240067457     (1-3 interaction)
  20. -659.1238184988     (1-3 interaction)
  21. -659.1234987408     (1-3 interaction)
  22. -659.1233537802     (1-3 interaction)
  23. -659.1232542095     (1-4
  24. -659.1231914002     (1-3 interaction)
  25. -659.1226348948  
  26. -659.1222891273     (1-2
  27. -659.1221423709     (1-2
  28. -659.1218533370     (1-3 interaction)
  29. -659.1216004007     (1-3 interaction)
  30. -659.1212297272     (1-3 interaction)
  31. -659.1208826757  
  32. -659.1208776408     (1-3 interaction)
  33. -659.1208716731     (1-3 interaction)
  34. -659.1202212240  
  35. -659.1194543978     (1-3 interaction)
  36. -659.1187285370  
  37. -659.1186884547     (1-3 interaction)
  38. -659.1186821700  
  39. -659.1185710733  
  40. -659.1180343406  
  41. -659.1178969879     (1-4
  42. -659.1173620808     (1-3 interaction)
  43. -659.1168942659     (1-3 interaction)
  44. -659.1166233985  
  45. -659.1163350487     (1-3 interaction)
  46. -659.1144715834  
  47. -659.1108444834  
  48. -659.1095138544  
  49. -659.1091191164  
  50. -659.1087804138  



Related links:


Informations required by Austrian law (Offenlegung gem. §25 MedienG): Dr. Michael Ramek, Graz.