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Text File  |  1987-07-19  |  3KB  |  71 lines
  1. chemical_name("trinitroluene TNT C6H2(CH3)(NO2)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(16,l(14001,10425,5150,0.375,0.22149170539,0.0056156947745,0.064788199134,1),1)
  51. atomlocation(20,l(12490,10000,11200,0.375,0,5.235988625,0,1),1)
  52. atomlocation(18,l(7159,10000,5288,0.745,4.712387201,4.7124026256,0,6),1)
  53. atomlocation(12,l(7159,10000,11600,0.745,1.57079633,4.7123917308,0,6),1)
  54. atomlocation(10,l(9076,10000,11600,0.73,0,4.1887903068,0,5),1)
  55. atomlocation(9,l(15501,10000,10105,0.745,1.57079633,0.52360681835,0,6),1)
  56. atomlocation(7,l(14542,10000,8444,0.73,0,0.0000053943744831,0,5),1)
  57. atomlocation(5,l(10000,10000,6888,0.691,0,3.1416009012,0,4),1)
  58. atomlocation(3,l(12695,10000,8444,0.691,0,1.0472003004,0,4),1)
  59. atomlocation(1,l(10000,10000,10000,0.691,0,0,0,4),1)
  60. atomlocation(2,l(11797,10000,10000,0.691,0,0,0,4),1)
  61. atomlocation(4,l(11797,10000,6888,0.691,0,2.0944006008,0,4),1)
  62. atomlocation(6,l(9102,10000,8444,0.691,0,4.1888012015,0,4),1)
  63. atomlocation(8,l(15501,10000,6783,0.745,4.712387201,2.6180020248,0,6),1)
  64. atomlocation(11,l(10035,10000,13261,0.745,4.712387201,0.52360340618,0,6),1)
  65. atomlocation(13,l(12695,10000,5332,0.691,5.8954047232,5.7572039254,0,4),1)
  66. atomlocation(15,l(12040,10000,4111,0.375,0.23090369916,2.0956156948,6.2167349882,1),1)
  67. atomlocation(17,l(9076,10000,5288,0.73,0,2.0944059952,0,5),1)
  68. atomlocation(19,l(10035,10000,3627,0.745,1.57079633,2.6180074191,0,6),1)
  69. atomlocation(21,l(7716,10000,8444,0.375,0,3.1416062955,0,1),1)
  70. atomlocation(14,l(12695,8717,5856,0.375,1.1830175122,4.1864075954,0,1),1)
  71.