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Text File  |  1992-08-14  |  3KB  |  58 lines
  1. atomlocation(1,l(0,0,0,0.7,6.2832,6.2832,6.2832,-21141),1)
  2. chemical(a(1,"C",o("sp3~",1,"no",0)))
  3. chemical(a(1,"C",o("sp3'",1,"σ",11)))
  4. chemical(a(1,"C",o("sp3^",1,"σ",6)))
  5. chemical(a(1,"C",o("sp3`",1,"σ",3)))
  6. atomlocation(2,l(-4526,-635,1073,0.7,2.399508496,36.57534767,5.885019774,-21141),1)
  7. chemical(a(2,"C",o("sp3~",1,"σ",12)))
  8. chemical(a(2,"C",o("sp3'",1,"σ",7)))
  9. chemical(a(2,"C",o("sp3^",1,"no",0)))
  10. chemical(a(2,"C",o("sp3`",1,"σ",8)))
  11. atomlocation(3,l(1486,-554,858,0.7,3.75732646,63.13202937,1.968246754,-21141),1)
  12. chemical(a(3,"C",o("sp2^",1,"σ",1)))
  13. chemical(a(3,"C",o("2p(x)",1,"no",0)))
  14. chemical(a(3,"C",o("sp2`",1,"σ",4)))
  15. chemical(a(3,"C",o("sp2'",1,"σ",5)))
  16. atomlocation(4,l(2332,588,1944,0.7,5.451128035,5.374482263,0.1944719594,-32737),1)
  17. chemical(a(4,"O",o("2s",2,"no",0)))
  18. chemical(a(4,"O",o("2p(x)",1,"σ",3)))
  19. chemical(a(4,"O",o("2p(y)",1,"no",0)))
  20. chemical(a(4,"O",o("2p(z)",2,"no",0)))
  21. atomlocation(5,l(2159,-2231,650,0.7,4.835885034,0.300177211,5.391798703,-32737),1)
  22. chemical(a(5,"O",o("2s",2,"no",0)))
  23. chemical(a(5,"O",o("2p(x)",1,"σ",3)))
  24. chemical(a(5,"O",o("2p(y)",1,"no",0)))
  25. chemical(a(5,"O",o("2p(z)",2,"no",0)))
  26. atomlocation(6,l(-1443,-563,858,0.7,3.757336213,68.81489598,5.885403407,-1024),1)
  27. chemical(a(6,"N",o("sp2^",1,"σ",1)))
  28. chemical(a(6,"N",o("sp2`",1,"σ",14)))
  29. chemical(a(6,"N",o("sp2'",1,"σ",7)))
  30. chemical(a(6,"N",o("2p(z)",2,"no",0)))
  31. atomlocation(7,l(-3044,104,361,0.7,0.957630898,2.841450141,6.116714627,-21141),1)
  32. chemical(a(7,"C",o("sp2^",1,"σ",15)))
  33. chemical(a(7,"C",o("2p(x)",1,"σ",15)))
  34. chemical(a(7,"C",o("sp2`",1,"σ",2)))
  35. chemical(a(7,"C",o("sp2'",1,"σ",6)))
  36. atomlocation(8,l(-5932,72,183,0.7,1.276048358,5.196052108,6.251540476,-1024),1)
  37. chemical(a(8,"N",o("sp3~",1,"σ",10)))
  38. chemical(a(8,"N",o("sp3^",1,"σ",2)))
  39. chemical(a(8,"N",o("sp3`",1,"σ",13)))
  40. chemical(a(8,"N",o("sp3'",1,"σ",9)))
  41. atomlocation(9,l(-5943,-305,-1126,0.375,5.988576323,4.721993998,0.001422870245,-1),1)
  42. chemical(a(9,"H",o("1s",1,"σ",8)))
  43. atomlocation(10,l(-7111,-318,807,0.375,0.5855357722,0.4863644809,0.052928275,-1),1)
  44. chemical(a(10,"H",o("1s",1,"σ",8)))
  45. atomlocation(11,l(0,1398,0,0.375,4.712388978,3.14159256,1.57079633,-1),1)
  46. chemical(a(11,"H",o("1s",1,"σ",1)))
  47. atomlocation(12,l(-4457,-2000,789,0.375,4.917002937,4.480632041,6.09560542,-1),1)
  48. chemical(a(12,"H",o("1s",1,"σ",2)))
  49. atomlocation(13,l(-5835,1464,247,0.375,4.757968902,2.560440566,0.9207888018,-1),1)
  50. chemical(a(13,"H",o("1s",1,"σ",8)))
  51. atomlocation(14,l(-1376,-1477,1912,0.375,0.7148727491,1.632008982,6.260449289,-1),1)
  52. chemical(a(14,"H",o("1s",1,"σ",6)))
  53. atomlocation(15,l(-3200,1602,-654,0.7,0.9724733365,1.723548708,6.203541512,-32737),1)
  54. chemical(a(15,"O",o("2s",2,"no",0)))
  55. chemical(a(15,"O",o("2p(x)",1,"σ",7)))
  56. chemical(a(15,"O",o("2p(y)",1,"σ",7)))
  57. chemical(a(15,"O",o("2p(z)",2,"no",0)))
  58.