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CHEMICAL molecule Data  |  1988-06-26  |  4.8 KB  |  106 lines
  1. chemical_name("DDT")
  2. chemical(a(28,"H ",o("1s",1,"σ",13)))
  3. chemical(a(13,"C ",o("sp2^",1,"σ",28)))
  4. chemical(a(27,"H ",o("1s",1,"σ",12)))
  5. chemical(a(12,"C ",o("sp2^",1,"σ",27)))
  6. chemical(a(26,"H ",o("1s",1,"σ",11)))
  7. chemical(a(11,"C ",o("sp2^",1,"σ",26)))
  8. chemical(a(25,"H ",o("1s",1,"σ",9)))
  9. chemical(a(9,"C ",o("sp2^",1,"σ",25)))
  10. chemical(a(24,"H ",o("1s",1,"σ",7)))
  11. chemical(a(7,"C ",o("sp3'",1,"σ",24)))
  12. chemical(a(23,"H ",o("1s",1,"σ",6)))
  13. chemical(a(6,"C ",o("sp2^",1,"σ",23)))
  14. chemical(a(22,"H ",o("1s",1,"σ",5)))
  15. chemical(a(5,"C ",o("sp2^",1,"σ",22)))
  16. chemical(a(21,"H ",o("1s",1,"σ",3)))
  17. chemical(a(3,"C ",o("sp2^",1,"σ",21)))
  18. chemical(a(20,"H ",o("1s",1,"σ",2)))
  19. chemical(a(2,"C ",o("sp2^",1,"σ",20)))
  20. chemical(a(19,"Cl",o("3p(z)",1,"σ",10)))
  21. chemical(a(10,"C ",o("sp2^",1,"σ",19)))
  22. chemical(a(18,"Cl",o("3p(z)",1,"σ",4)))
  23. chemical(a(4,"C ",o("sp2^",1,"σ",18)))
  24. chemical(a(17,"Cl",o("3p(z)",1,"σ",14)))
  25. chemical(a(14,"C ",o("sp3`",1,"σ",17)))
  26. chemical(a(16,"Cl",o("3p(z)",1,"σ",14)))
  27. chemical(a(14,"C ",o("sp3^",1,"σ",16)))
  28. chemical(a(15,"Cl",o("3p(z)",1,"σ",14)))
  29. chemical(a(14,"C ",o("sp3~",1,"σ",15)))
  30. chemical(a(14,"C ",o("sp3'",1,"σ",7)))
  31. chemical(a(7,"C ",o("sp3`",1,"σ",14)))
  32. chemical(a(13,"C ",o("sp2`",1,"σ",8)))
  33. chemical(a(8,"C ",o("sp2'",1,"σ",13)))
  34. chemical(a(13,"C ",o("sp2'",1,"σ",12)))
  35. chemical(a(12,"C ",o("sp2`",1,"σ",13)))
  36. chemical(a(12,"C ",o("sp2'",1,"σ",11)))
  37. chemical(a(11,"C ",o("sp2`",1,"σ",12)))
  38. chemical(a(11,"C ",o("sp2'",1,"σ",10)))
  39. chemical(a(10,"C ",o("sp2`",1,"σ",11)))
  40. chemical(a(10,"C ",o("sp2'",1,"σ",9)))
  41. chemical(a(9,"C ",o("sp2`",1,"σ",10)))
  42. chemical(a(9,"C ",o("sp2'",1,"σ",8)))
  43. chemical(a(8,"C ",o("sp2`",1,"σ",9)))
  44. chemical(a(8,"C ",o("sp2^",1,"σ",7)))
  45. chemical(a(7,"C ",o("sp3^",1,"σ",8)))
  46. chemical(a(7,"C ",o("sp3~",1,"σ",1)))
  47. chemical(a(1,"C ",o("sp2^",1,"σ",7)))
  48. chemical(a(6,"C ",o("sp2`",1,"σ",1)))
  49. chemical(a(1,"C ",o("sp2'",1,"σ",6)))
  50. chemical(a(6,"C ",o("sp2'",1,"σ",5)))
  51. chemical(a(5,"C ",o("sp2`",1,"σ",6)))
  52. chemical(a(5,"C ",o("sp2'",1,"σ",4)))
  53. chemical(a(4,"C ",o("sp2`",1,"σ",5)))
  54. chemical(a(4,"C ",o("sp2'",1,"σ",3)))
  55. chemical(a(3,"C ",o("sp2`",1,"σ",4)))
  56. chemical(a(3,"C ",o("sp2'",1,"σ",2)))
  57. chemical(a(2,"C ",o("sp2`",1,"σ",3)))
  58. chemical(a(2,"C ",o("sp2'",1,"σ",1)))
  59. chemical(a(1,"C ",o("sp2`",1,"σ",2)))
  60. atomlocation(28,l(-1817,-2786,-130,0.375,0.42830689867,-2.044151259,0.046703840661,3848),1)
  61. atomlocation(27,l(-3709,-1653,-2732,0.375,1.2107607641,-3.1133364136,0.048495355648,3848),1)
  62. atomlocation(26,l(-2262,-191,-5373,0.375,0.47711116453,-4.0520018088,6.2298968284,3848),1)
  63. atomlocation(25,l(2896,161,-3026,0.375,1.03019555,-0.046808350101,6.2454434565,3848),1)
  64. atomlocation(24,l(-742,-1033,-793,0.375,5.0100524021,-4.1912485401,0.36644775041,3848),1)
  65. atomlocation(23,l(3137,373,85,0.375,0,-5.2361993877,0,3848),1)
  66. atomlocation(22,l(4823,373,3006,0.375,0,-0.00020938846124,0,3848),1)
  67. atomlocation(21,l(-237,373,5927,0.375,0,-2.0945946855,0,3848),1)
  68. atomlocation(20,l(-1923,373,3006,0.375,0,-3.1417899927,0,3848),1)
  69. atomlocation(19,l(1553,-1757,-6212,1.05,2.5815290431,62.694000916,0.77608705892,2316),1)
  70. atomlocation(18,l(3575,373,6687,1.05,0,63.355244717,4.712387201,2316),1)
  71. atomlocation(17,l(-2606,2468,-2160,1.05,3.6547672658,62.839535355,0.30158310568,2316),1)
  72. atomlocation(16,l(-2237,2877,1664,1.05,5.5649822911,62.831858093,6.2764131771,2316),1)
  73. atomlocation(15,l(-3983,-261,208,1.05,1.3657750018,62.744787759,5.450659371,2316),1)
  74. atomlocation(14,l(-2248,1318,-120,0.772,0.25124931466,29.982463259,0.82789072378,1290),1)
  75. atomlocation(13,l(-1205,-2240,-1325,0.74,0.44743714292,-0.93968416546,6.2366697225,1290),1)
  76. atomlocation(12,l(-2264,-1545,-2773,0.74,0.48187754013,-2.0623888945,0.060199838725,1290),1)
  77. atomlocation(11,l(-1439,-739,-4313,0.74,0.47993213548,-3.0631372333,0.0046162702262,1290),1)
  78. atomlocation(10,l(477,-661,-4464,0.74,5.6844202391,-4.0938430095,0.094522392617,1290),1)
  79. atomlocation(9,l(1452,274,-3094,0.74,5.6343186276,-5.2943627349,6.1698780133,1290),1)
  80. atomlocation(8,l(559,1304,-1736,0.74,0.5957375961,62.807342786,4.6369789216,1290),1)
  81. atomlocation(7,l(-494,373,-362,0.772,0.34000089717,63.353004531,0,1290),1)
  82. atomlocation(6,l(2412,373,1340,0.74,0,-4.1887946921,0,1290),1)
  83. atomlocation(5,l(3374,373,3006,0.74,0,-5.2359900028,0,1290),1)
  84. atomlocation(4,l(2412,373,4672,0.74,0,0,0,1290),1)
  85. atomlocation(3,l(488,373,4672,0.74,0,-1.0471899962,0,1290),1)
  86. atomlocation(2,l(-474,373,3006,0.74,0,-2.0943853034,0,1290),1)
  87. atomlocation(1,l(488,373,1340,0.74,6.2832,6.2832,6.2832,1290),1)
  88. commandactive("Files")
  89. viewshown("Top")
  90. grid(8)
  91. atom_count(29)
  92. valencelist(14,1,4)
  93. valencelist(13,1,4)
  94. valencelist(12,1,4)
  95. valencelist(11,1,4)
  96. valencelist(10,1,4)
  97. valencelist(9,1,4)
  98. valencelist(8,1,4)
  99. valencelist(7,1,4)
  100. valencelist(6,1,4)
  101. valencelist(5,1,4)
  102. valencelist(4,1,4)
  103. valencelist(3,1,4)
  104. valencelist(2,1,4)
  105. valencelist(1,1,4)
  106.