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Software of the Month Club 1994 November
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1443
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tnt.dat
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1987-09-07
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4KB
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85 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(-1196,41,2059,0.691,0,0,0,4),1)
atomlocation(2,l(601,41,2059,0.691,0,0,0,4),1)
atomlocation(3,l(1499,41,503,0.691,0,1.0472003004,0,4),1)
atomlocation(4,l(601,41,-1053,0.691,0,2.0944006008,0,4),1)
atomlocation(5,l(-1196,41,-1053,0.691,0,3.1416009012,0,4),1)
atomlocation(6,l(-2094,41,503,0.691,0,4.1888012015,0,4),1)
atomlocation(7,l(3346,41,503,0.73,0,0.0000053943744831,0,5),1)
atomlocation(8,l(4305,41,-1158,0.745,4.712387201,2.6180020248,0,6),1)
atomlocation(9,l(4305,41,2164,0.745,1.57079633,0.52360681835,0,6),1)
atomlocation(10,l(-2120,41,3659,0.73,0,4.1887903068,0,5),1)
atomlocation(11,l(-1161,41,5320,0.745,4.712387201,0.52360340618,0,6),1)
atomlocation(12,l(-4037,41,3659,0.745,1.57079633,4.7123917308,0,6),1)
atomlocation(13,l(1499,41,-2609,0.691,5.8954047232,5.7572039254,0,4),1)
atomlocation(14,l(1499,-1242,-2085,0.375,1.1830175122,4.1864075954,0,1),1)
atomlocation(15,l(844,41,-3830,0.375,0.23090369916,2.0956156948,6.2167349882,1),1)
atomlocation(16,l(2805,466,-2791,0.375,0.22149170539,0.0056156947745,0.064788199134,1),1)
atomlocation(17,l(-2120,41,-2653,0.73,0,2.0944059952,0,5),1)
atomlocation(18,l(-4037,41,-2653,0.745,4.712387201,4.7124026256,0,6),1)
atomlocation(19,l(-1161,41,-4314,0.745,1.57079633,2.6180074191,0,6),1)
atomlocation(20,l(1294,41,3259,0.375,0,5.235988625,0,1),1)
atomlocation(21,l(-3480,41,503,0.375,0,3.1416062955,0,1),1)
commandactive("Files")
viewshown("Top")
grid(8)
atom_count(22)
valencelist(17,1,5)
valencelist(13,1,4)
valencelist(10,1,5)
valencelist(7,1,5)
valencelist(6,1,4)
valencelist(5,1,4)
valencelist(4,1,4)
valencelist(3,1,4)
valencelist(2,1,4)
valencelist(1,1,4)