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CHEMICAL molecule Data  |  1987-09-13  |  2.1 KB  |  54 lines
  1. chemical_name("Benzene C6H6")
  2. chemical(a(6,"C ",o("3p(z)",1,"π",5)))
  3. chemical(a(5,"C ",o("3p(z)",1,"π",6)))
  4. chemical(a(4,"C ",o("3p(z)",1,"π",3)))
  5. chemical(a(3,"C ",o("3p(z)",1,"π",4)))
  6. chemical(a(2,"C ",o("3p(z)",1,"π",1)))
  7. chemical(a(1,"C ",o("3p(z)",1,"π",2)))
  8. chemical(a(11,"H ",o("1s",1,"σ",5)))
  9. chemical(a(5,"C ",o("sp2'",1,"σ",11)))
  10. chemical(a(10,"H ",o("1s",1,"σ",4)))
  11. chemical(a(4,"C ",o("sp2'",1,"σ",10)))
  12. chemical(a(9,"H ",o("1s",1,"σ",3)))
  13. chemical(a(3,"C ",o("sp2`",1,"σ",9)))
  14. chemical(a(8,"H ",o("1s",1,"σ",2)))
  15. chemical(a(2,"C ",o("sp2'",1,"σ",8)))
  16. chemical(a(12,"H ",o("1s",1,"σ",6)))
  17. chemical(a(6,"C ",o("sp2`",1,"σ",12)))
  18. chemical(a(7,"H ",o("1s",1,"σ",1)))
  19. chemical(a(1,"C ",o("sp2`",1,"σ",7)))
  20. chemical(a(6,"C ",o("sp2'",1,"σ",1)))
  21. chemical(a(1,"C ",o("sp2'",1,"σ",6)))
  22. chemical(a(6,"C ",o("sp2^",1,"σ",5)))
  23. chemical(a(5,"C ",o("sp2`",1,"σ",6)))
  24. chemical(a(5,"C ",o("sp2^",1,"σ",4)))
  25. chemical(a(4,"C ",o("sp2`",1,"σ",5)))
  26. chemical(a(4,"C ",o("sp2^",1,"σ",3)))
  27. chemical(a(3,"C ",o("sp2^",1,"σ",4)))
  28. chemical(a(3,"C ",o("sp2'",1,"σ",2)))
  29. chemical(a(2,"C ",o("sp2`",1,"σ",3)))
  30. chemical(a(2,"C ",o("sp2^",1,"σ",1)))
  31. chemical(a(1,"C ",o("sp2^",1,"σ",2)))
  32. atomlocation(12,l(1591,0,2756,0.375,0,-1.0471846952,0,1),1)
  33. atomlocation(11,l(3182,0,0,0.375,0,-6.2829600054,0,1),1)
  34. atomlocation(10,l(1591,0,-2756,0.375,0,-5.2359700054,0,1),1)
  35. atomlocation(9,l(-1592,0,-2756,0.375,0,-4.188779999,0,1),1)
  36. atomlocation(8,l(-3183,0,0,0.375,0,-3.14159265,0,1),1)
  37. atomlocation(7,l(-1592,0,2756,0.375,0,-2.0943853034,0,1),1)
  38. atomlocation(6,l(898,0,1556,0.691,3.14159265,62.831863692,0,4),1)
  39. atomlocation(5,l(1796,0,0,0.691,3.14159265,62.832075731,3.141590871,4),1)
  40. atomlocation(4,l(898,0,-1556,0.691,3.14159265,63.879065731,3.141590871,4),1)
  41. atomlocation(3,l(-899,0,-1556,0.691,0,-5.2359753098,0,4),1)
  42. atomlocation(2,l(-1797,0,0,0.691,0,62.831867773,0,4),1)
  43. atomlocation(1,l(-899,0,1556,0.691,6.2832,6.2832,6.2832,4),1)
  44. commandactive("Files")
  45. viewshown("Top")
  46. grid(8)
  47. atom_count(13)
  48. valencelist(6,1,4)
  49. valencelist(5,1,4)
  50. valencelist(4,1,4)
  51. valencelist(3,1,4)
  52. valencelist(2,1,4)
  53. valencelist(1,1,4)
  54.