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CHEMICAL molecule Data  |  1988-10-09  |  3.0 KB  |  75 lines
  1. chemical_name("Trinitroluene  TNT C6H2(CH3)(NO3)3")
  2. chemical(a(21,"H",o("1s",1,"σ",6)))
  3. chemical(a(6,"C",o("sp2^",1,"σ",21)))
  4. chemical(a(20,"H",o("1s",1,"σ",2)))
  5. chemical(a(2,"C",o("sp2^",1,"σ",20)))
  6. chemical(a(19,"O",o("3p(y)",1,"σ",17)))
  7. chemical(a(17,"N",o("sp2^",1,"σ",19)))
  8. chemical(a(18,"O",o("3p(y)",1,"σ",17)))
  9. chemical(a(17,"N",o("sp2`",1,"σ",18)))
  10. chemical(a(17,"N",o("sp2'",1,"σ",5)))
  11. chemical(a(5,"C",o("sp2^",1,"σ",17)))
  12. chemical(a(16,"H",o("1s",1,"σ",13)))
  13. chemical(a(13,"C",o("sp3^",1,"σ",16)))
  14. chemical(a(15,"H",o("1s",1,"σ",13)))
  15. chemical(a(13,"C",o("sp3`",1,"σ",15)))
  16. chemical(a(14,"H",o("1s",1,"σ",13)))
  17. chemical(a(13,"C",o("sp3'",1,"σ",14)))
  18. chemical(a(13,"C",o("sp3~",1,"σ",4)))
  19. chemical(a(4,"C",o("sp2^",1,"σ",13)))
  20. chemical(a(12,"O",o("3p(y)",1,"σ",10)))
  21. chemical(a(10,"N",o("sp2^",1,"σ",12)))
  22. chemical(a(11,"O",o("3p(y)",1,"σ",10)))
  23. chemical(a(10,"N",o("sp2`",1,"σ",11)))
  24. chemical(a(10,"N",o("sp2'",1,"σ",1)))
  25. chemical(a(1,"C",o("sp2`",1,"σ",10)))
  26. chemical(a(9,"O",o("3p(y)",1,"σ",7)))
  27. chemical(a(7,"N",o("sp2^",1,"σ",9)))
  28. chemical(a(8,"O",o("3p(y)",1,"σ",7)))
  29. chemical(a(7,"N",o("sp2`",1,"σ",8)))
  30. chemical(a(7,"N",o("sp2'",1,"σ",3)))
  31. chemical(a(3,"C",o("sp2^",1,"σ",7)))
  32. chemical(a(6,"C",o("3p(z)",1,"π",5)))
  33. chemical(a(5,"C",o("3p(z)",1,"π",6)))
  34. chemical(a(4,"C",o("3p(z)",1,"π",3)))
  35. chemical(a(3,"C",o("3p(z)",1,"π",4)))
  36. chemical(a(2,"C",o("3p(z)",1,"π",1)))
  37. chemical(a(1,"C",o("3p(z)",1,"π",2)))
  38. chemical(a(1,"C",o("sp2^",1,"σ",6)))
  39. chemical(a(6,"C",o("sp2`",1,"σ",1)))
  40. chemical(a(6,"C",o("sp2'",1,"σ",5)))
  41. chemical(a(5,"C",o("sp2`",1,"σ",6)))
  42. chemical(a(5,"C",o("sp2'",1,"σ",4)))
  43. chemical(a(4,"C",o("sp2`",1,"σ",5)))
  44. chemical(a(4,"C",o("sp2'",1,"σ",3)))
  45. chemical(a(3,"C",o("sp2`",1,"σ",4)))
  46. chemical(a(3,"C",o("sp2'",1,"σ",2)))
  47. chemical(a(2,"C",o("sp2`",1,"σ",3)))
  48. chemical(a(2,"C",o("sp2'",1,"σ",1)))
  49. chemical(a(1,"C",o("sp2'",1,"σ",2)))
  50. atomlocation(1,l(-1196,41,2059,0.691,0,0,0,1290),1)
  51. atomlocation(2,l(601,41,2059,0.691,0,0,0,1290),1)
  52. atomlocation(3,l(1499,41,503,0.691,0,0,0,1290),1)
  53. atomlocation(4,l(601,41,-1053,0.691,0,0,0,1290),1)
  54. atomlocation(5,l(-1195,41,-1053,0.691,0,0,0,1290),1)
  55. atomlocation(6,l(-2094,41,503,0.691,0,0,0,1290),1)
  56. atomlocation(7,l(3346,41,503,0.73,0,0,0,3596),1)
  57. atomlocation(8,l(4306,1480,1333,0.745,0,0,0,269),1)
  58. atomlocation(9,l(4304,-1398,-327,0.745,0,0,0,269),1)
  59. atomlocation(10,l(-2120,41,3659,0.73,0,0,0,3596),1)
  60. atomlocation(11,l(-1880,-1397,4905,0.745,0,0,0,269),1)
  61. atomlocation(12,l(-3318,1479,4074,0.745,0,0,0,269),1)
  62. atomlocation(13,l(1499,41,-2609,0.691,0,0,0,1290),1)
  63. atomlocation(14,l(1499,-1242,-2085,0.375,0,0,0,3848),1)
  64. atomlocation(15,l(844,41,-3830,0.375,0,0,0,3848),1)
  65. atomlocation(16,l(2805,466,-2791,0.375,0,0,0,3848),1)
  66. atomlocation(17,l(-2119,41,-2653,0.73,0,0,0,3596),1)
  67. atomlocation(18,l(-1879,1479,-3898,0.745,0,0,0,269),1)
  68. atomlocation(19,l(-3318,-1398,-3069,0.745,0,0,0,269),1)
  69. atomlocation(20,l(1294,41,3259,0.375,0,0,0,3848),1)
  70. atomlocation(21,l(-3480,41,504,0.375,0,0,0,3848),1)
  71. commandactive("Files")
  72. viewshown("Top")
  73. grid(8)
  74. atom_count(22)
  75.