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TNT.DAT
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1988-10-09
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3KB
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75 lines
chemical_name("Trinitroluene TNT C6H2(CH3)(NO3)3")
chemical(a(21,"H",o("1s",1,"σ",6)))
chemical(a(6,"C",o("sp2^",1,"σ",21)))
chemical(a(20,"H",o("1s",1,"σ",2)))
chemical(a(2,"C",o("sp2^",1,"σ",20)))
chemical(a(19,"O",o("3p(y)",1,"σ",17)))
chemical(a(17,"N",o("sp2^",1,"σ",19)))
chemical(a(18,"O",o("3p(y)",1,"σ",17)))
chemical(a(17,"N",o("sp2`",1,"σ",18)))
chemical(a(17,"N",o("sp2'",1,"σ",5)))
chemical(a(5,"C",o("sp2^",1,"σ",17)))
chemical(a(16,"H",o("1s",1,"σ",13)))
chemical(a(13,"C",o("sp3^",1,"σ",16)))
chemical(a(15,"H",o("1s",1,"σ",13)))
chemical(a(13,"C",o("sp3`",1,"σ",15)))
chemical(a(14,"H",o("1s",1,"σ",13)))
chemical(a(13,"C",o("sp3'",1,"σ",14)))
chemical(a(13,"C",o("sp3~",1,"σ",4)))
chemical(a(4,"C",o("sp2^",1,"σ",13)))
chemical(a(12,"O",o("3p(y)",1,"σ",10)))
chemical(a(10,"N",o("sp2^",1,"σ",12)))
chemical(a(11,"O",o("3p(y)",1,"σ",10)))
chemical(a(10,"N",o("sp2`",1,"σ",11)))
chemical(a(10,"N",o("sp2'",1,"σ",1)))
chemical(a(1,"C",o("sp2`",1,"σ",10)))
chemical(a(9,"O",o("3p(y)",1,"σ",7)))
chemical(a(7,"N",o("sp2^",1,"σ",9)))
chemical(a(8,"O",o("3p(y)",1,"σ",7)))
chemical(a(7,"N",o("sp2`",1,"σ",8)))
chemical(a(7,"N",o("sp2'",1,"σ",3)))
chemical(a(3,"C",o("sp2^",1,"σ",7)))
chemical(a(6,"C",o("3p(z)",1,"π",5)))
chemical(a(5,"C",o("3p(z)",1,"π",6)))
chemical(a(4,"C",o("3p(z)",1,"π",3)))
chemical(a(3,"C",o("3p(z)",1,"π",4)))
chemical(a(2,"C",o("3p(z)",1,"π",1)))
chemical(a(1,"C",o("3p(z)",1,"π",2)))
chemical(a(1,"C",o("sp2^",1,"σ",6)))
chemical(a(6,"C",o("sp2`",1,"σ",1)))
chemical(a(6,"C",o("sp2'",1,"σ",5)))
chemical(a(5,"C",o("sp2`",1,"σ",6)))
chemical(a(5,"C",o("sp2'",1,"σ",4)))
chemical(a(4,"C",o("sp2`",1,"σ",5)))
chemical(a(4,"C",o("sp2'",1,"σ",3)))
chemical(a(3,"C",o("sp2`",1,"σ",4)))
chemical(a(3,"C",o("sp2'",1,"σ",2)))
chemical(a(2,"C",o("sp2`",1,"σ",3)))
chemical(a(2,"C",o("sp2'",1,"σ",1)))
chemical(a(1,"C",o("sp2'",1,"σ",2)))
atomlocation(1,l(-1196,41,2059,0.691,0,0,0,1290),1)
atomlocation(2,l(601,41,2059,0.691,0,0,0,1290),1)
atomlocation(3,l(1499,41,503,0.691,0,0,0,1290),1)
atomlocation(4,l(601,41,-1053,0.691,0,0,0,1290),1)
atomlocation(5,l(-1195,41,-1053,0.691,0,0,0,1290),1)
atomlocation(6,l(-2094,41,503,0.691,0,0,0,1290),1)
atomlocation(7,l(3346,41,503,0.73,0,0,0,3596),1)
atomlocation(8,l(4306,1480,1333,0.745,0,0,0,269),1)
atomlocation(9,l(4304,-1398,-327,0.745,0,0,0,269),1)
atomlocation(10,l(-2120,41,3659,0.73,0,0,0,3596),1)
atomlocation(11,l(-1880,-1397,4905,0.745,0,0,0,269),1)
atomlocation(12,l(-3318,1479,4074,0.745,0,0,0,269),1)
atomlocation(13,l(1499,41,-2609,0.691,0,0,0,1290),1)
atomlocation(14,l(1499,-1242,-2085,0.375,0,0,0,3848),1)
atomlocation(15,l(844,41,-3830,0.375,0,0,0,3848),1)
atomlocation(16,l(2805,466,-2791,0.375,0,0,0,3848),1)
atomlocation(17,l(-2119,41,-2653,0.73,0,0,0,3596),1)
atomlocation(18,l(-1879,1479,-3898,0.745,0,0,0,269),1)
atomlocation(19,l(-3318,-1398,-3069,0.745,0,0,0,269),1)
atomlocation(20,l(1294,41,3259,0.375,0,0,0,3848),1)
atomlocation(21,l(-3480,41,504,0.375,0,0,0,3848),1)
commandactive("Files")
viewshown("Top")
grid(8)
atom_count(22)