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CHEMICAL molecule Data  |  1991-12-02  |  2.4 KB  |  58 lines
  1. chemical_name("Thymine   DNA Base")
  2. chemical(a(15,"H",o("1s",1,"σ",4)))
  3. chemical(a(4,"N",o("sp2'",1,"σ",15)))
  4. chemical(a(14,"H",o("1s",1,"σ",3)))
  5. chemical(a(3,"C",o("sp2`",1,"σ",14)))
  6. chemical(a(1,"C",o("sp2'",1,"σ",6)))
  7. chemical(a(6,"N",o("sp2'",1,"σ",1)))
  8. chemical(a(13,"H",o("1s",1,"σ",6)))
  9. chemical(a(6,"N",o("sp2`",1,"σ",13)))
  10. chemical(a(12,"O",o("3p(y)",1,"σ",5)))
  11. chemical(a(5,"C",o("sp2'",1,"σ",12)))
  12. chemical(a(11,"O",o("3p(y)",1,"σ",1)))
  13. chemical(a(1,"C",o("sp2`",1,"σ",11)))
  14. chemical(a(10,"H",o("1s",1,"σ",7)))
  15. chemical(a(7,"C",o("sp3'",1,"σ",10)))
  16. chemical(a(9,"H",o("1s",1,"σ",7)))
  17. chemical(a(7,"C",o("sp3`",1,"σ",9)))
  18. chemical(a(8,"H",o("1s",1,"σ",7)))
  19. chemical(a(7,"C",o("sp3^",1,"σ",8)))
  20. chemical(a(7,"C",o("sp3~",1,"σ",2)))
  21. chemical(a(2,"C",o("sp2'",1,"σ",7)))
  22. chemical(a(6,"N",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,"N",o("sp2`",1,"σ",5)))
  26. chemical(a(4,"N",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(1,l(-1043,0,-841,0.691,0,0,0,4),1)
  33. atomlocation(2,l(754,0,-841,0.691,0,62.83185308,0,4),1)
  34. atomlocation(3,l(1652,0,715,0.691,0,62.831855831,3.141590871,4),1)
  35. atomlocation(4,l(728,0,2315,0.73,3.14159265,63.879050636,3.141590871,5),1)
  36. atomlocation(5,l(-1119,0,2315,0.691,3.14159265,62.831855846,3.141590871,4),1)
  37. atomlocation(6,l(-2043,0,715,0.73,3.14159265,62.831858597,0,5),1)
  38. atomlocation(7,l(1652,0,-2397,0.691,3.4815935472,61.263308975,0,4),1)
  39. atomlocation(8,l(910,-657,-3366,0.375,0.5274069341,-1.9640836333,0.070458691007,1),1)
  40. atomlocation(9,l(2863,-652,-2229,0.375,5.7607876766,-4.3263183409,0.06887042598,1),1)
  41. atomlocation(10,l(1883,1306,-2798,0.375,4.7131839031,-3.1393404182,5.054639535,1),1)
  42. atomlocation(11,l(-1976,0,-2458,0.745,1.57079633,30.892327874,0,6),1)
  43. atomlocation(12,l(-2053,0,3931,0.745,1.57079633,32.98672287,0,6),1)
  44. atomlocation(13,l(-6679,0,715,0.375,0,-1.0471947902,0,1),1)
  45. atomlocation(14,l(3038,0,715,0.375,0,-4.1887902062,0,1),1)
  46. atomlocation(15,l(1427,0,3505,0.375,0,-5.2359851004,0,1),1)
  47. commandactive("Files")
  48. viewshown("Top")
  49. grid(0)
  50. atom_count(16)
  51. valencelist(7,1,4)
  52. valencelist(6,1,5)
  53. valencelist(5,1,4)
  54. valencelist(4,1,5)
  55. valencelist(3,1,4)
  56. valencelist(2,1,4)
  57. valencelist(1,1,4)
  58.