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CHEMICAL molecule Data  |  1987-02-08  |  4.2 KB  |  88 lines
  1. chemical_name("Fructose")
  2. chemical(a(25,"H",o("1s",1,"σ",6)))
  3. chemical(a(6,"O",o("3p(z)",1,"σ",25)))
  4. chemical(a(6,"O",o("3p(y)",1,"σ",4)))
  5. chemical(a(4,"C",o("sp3_5`",1,"σ",6)))
  6. chemical(a(24,"H",o("1s",1,"σ",23)))
  7. chemical(a(23,"O",o("3p(z)",1,"σ",24)))
  8. chemical(a(23,"O",o("3p(y)",1,"σ",1)))
  9. chemical(a(1,"C",o("sp3_5'",1,"σ",23)))
  10. chemical(a(22,"H",o("1s",1,"σ",21)))
  11. chemical(a(21,"O",o("3p(z)",1,"σ",22)))
  12. chemical(a(20,"H",o("1s",1,"σ",18)))
  13. chemical(a(18,"C",o("sp3'",1,"σ",20)))
  14. chemical(a(19,"H",o("1s",1,"σ",18)))
  15. chemical(a(18,"C",o("sp3`",1,"σ",19)))
  16. chemical(a(21,"O",o("3p(y)",1,"σ",18)))
  17. chemical(a(18,"C",o("sp3^",1,"σ",21)))
  18. chemical(a(18,"C",o("sp3~",1,"σ",1)))
  19. chemical(a(1,"C",o("sp3_5`",1,"σ",18)))
  20. chemical(a(17,"H",o("1s",1,"σ",2)))
  21. chemical(a(2,"C",o("sp3_5'",1,"σ",17)))
  22. chemical(a(16,"H",o("1s",1,"σ",15)))
  23. chemical(a(15,"O",o("3p(z)",1,"σ",16)))
  24. chemical(a(15,"O",o("3p(y)",1,"σ",2)))
  25. chemical(a(2,"C",o("sp3_5`",1,"σ",15)))
  26. chemical(a(14,"H",o("1s",1,"σ",3)))
  27. chemical(a(3,"C",o("sp3_5`",1,"σ",14)))
  28. chemical(a(13,"H",o("1s",1,"σ",12)))
  29. chemical(a(12,"O",o("3p(z)",1,"σ",13)))
  30. chemical(a(12,"O",o("3p(y)",1,"σ",3)))
  31. chemical(a(3,"C",o("sp3_5'",1,"σ",12)))
  32. chemical(a(11,"H",o("1s",1,"σ",10)))
  33. chemical(a(10,"O",o("3p(z)",1,"σ",11)))
  34. chemical(a(9,"H",o("1s",1,"σ",7)))
  35. chemical(a(7,"C",o("sp3'",1,"σ",9)))
  36. chemical(a(8,"H",o("1s",1,"σ",7)))
  37. chemical(a(7,"C",o("sp3`",1,"σ",8)))
  38. chemical(a(10,"O",o("3p(y)",1,"σ",7)))
  39. chemical(a(7,"C",o("sp3^",1,"σ",10)))
  40. chemical(a(7,"C",o("sp3~",1,"σ",4)))
  41. chemical(a(4,"C",o("sp3_5'",1,"σ",7)))
  42. chemical(a(1,"C",o("sp3_5~",1,"σ",5)))
  43. chemical(a(5,"O",o("sp_5'",1,"σ",1)))
  44. chemical(a(5,"O",o("sp_5`",1,"σ",4)))
  45. chemical(a(4,"C",o("sp3_5^",1,"σ",5)))
  46. chemical(a(4,"C",o("sp3_5~",1,"σ",3)))
  47. chemical(a(3,"C",o("sp3_5^",1,"σ",4)))
  48. chemical(a(3,"C",o("sp3_5~",1,"σ",2)))
  49. chemical(a(2,"C",o("sp3_5^",1,"σ",3)))
  50. chemical(a(2,"C",o("sp3_5~",1,"σ",1)))
  51. chemical(a(1,"C",o("sp3_5^",1,"σ",2)))
  52. atomlocation(24,l(12863,10383,12644,0.375,0.8202634823,-1.0018161266,6.1024304963,1),1)
  53. atomlocation(23,l(13785,11320,13121,0.7,3.8256359327,25.765130214,6.1937152122,6),1)
  54. atomlocation(22,l(14246,16081,13037,0.375,0.983634334,-3.452450301,6.0947472231,1),1)
  55. atomlocation(21,l(13005,15497,13306,0.7,0.13629119902,32.702384837,5.975318939,6),1)
  56. atomlocation(20,l(14309,13470,14332,0.375,5.9872177833,-4.8223901895,6.2687058452,1),1)
  57. atomlocation(19,l(14788,13953,12174,0.375,6.0298469142,-2.9138601471,6.2812750586,1),1)
  58. atomlocation(18,l(13777,13872,13118,0.691,1.2267521755,62.902734223,0.53566553711,4),1)
  59. atomlocation(17,l(12883,13583,10079,0.375,5.0186774672,-2.8234046856,5.781735555,1),1)
  60. atomlocation(16,l(13684,12272,9027,0.375,5.1251491399,-2.7219731627,5.8764537084,1),1)
  61. atomlocation(15,l(13083,11320,9855,0.7,2.8353006148,30.163318184,5.8099266884,6),1)
  62. atomlocation(14,l(9911,11617,9772,0.375,0.78000219471,-1.5668093821,6.2815446987,1),1)
  63. atomlocation(13,l(10255,14873,10360,0.375,0.79079634096,-4.7084105826,6.2815230559,1),1)
  64. atomlocation(12,l(9760,13880,9511,0.7,0.79079235629,31.419913488,6.2831782794,6),1)
  65. atomlocation(11,l(6146,14316,12318,0.375,5.095517949,-0.82942649599,0.42541656111,1),1)
  66. atomlocation(10,l(6785,13090,12520,0.7,2.3118995204,32.435304895,0.30857414888,6),1)
  67. atomlocation(9,l(8608,14466,13802,0.375,0.47076792802,-5.0810061431,0.056209706191,1),1)
  68. atomlocation(8,l(8487,14836,11573,0.375,5.4190914265,-2.166888643,6.0797891466,1),1)
  69. atomlocation(7,l(8415,13872,12565,0.691,2.2101033407,62.940284128,5.514481514,4),1)
  70. atomlocation(6,l(8406,11320,12566,0.7,2.8422847575,32.676508792,0.48054530555,6),1)
  71. atomlocation(5,l(11023,12600,13511,0.7,3.141590881,62.831639002,0,6),1)
  72. atomlocation(4,l(9671,12600,12292,0.7,0,-5.6549946921,0,4),1)
  73. atomlocation(3,l(10411,12600,10629,0.7,0,-0.62840468923,0,4),1)
  74. atomlocation(2,l(12221,12600,10820,0.7,0,-1.8849999964,0,4),1)
  75. atomlocation(1,l(12600,12600,12600,0.7,0,0,0,4),1)
  76. atomlocation(25,l(9343,12273,12974,0.375,5.1164920361,-0.4102982897,0.41345026674,1),1)
  77. commandactive("Files")
  78. viewshown("Top")
  79. grid(0)
  80. atom_count(26)
  81. valencelist(18,1,4)
  82. valencelist(7,1,4)
  83. valencelist(5,2,-6)
  84. valencelist(4,1,4)
  85. valencelist(3,1,4)
  86. valencelist(2,1,4)
  87. valencelist(1,1,4)
  88.