//Povray V3.1 code generated by OpenBabel //Author: Steffen Reith <streit@streit.cc> //Version: $Id: dioxin.inc 184 2002-11-27 21:24:05Z ghutchis $ //Date: Wed Nov 27 14:40:44 CST 2002 //Include header for povray #include "babel31.inc" //Use PovRay3.1 #version 3.1; //Print name of molecule while rendering #render "\b\b dioxin\n\n" //Coodinates of atoms 1 - 22 #declare dioxin_pos_1 = <-1.8614,3.1206,0.2896>; #declare dioxin_pos_2 = <-2.8297,2.2803,-0.282>; #declare dioxin_pos_3 = <-2.5291,0.9443,-0.5726>; #declare dioxin_pos_4 = <-1.2509,0.4622,-0.2845>; #declare dioxin_pos_5 = <-0.2823,1.3027,0.2875>; #declare dioxin_pos_6 = <-0.5805,2.6354,0.5781>; #declare dioxin_pos_7 = <1.007,0.8738,0.5955>; #declare dioxin_pos_8 = <1.2508,-0.4623,0.285>; #declare dioxin_pos_9 = <0.2824,-1.3026,-0.2874>; #declare dioxin_pos_10 = <-1.0073,-0.8741,-0.5944>; #declare dioxin_pos_11 = <0.5806,-2.6351,-0.5786>; #declare dioxin_pos_12 = <1.8616,-3.1204,-0.2904>; #declare dioxin_pos_13 = <2.8299,-2.2802,0.2818>; #declare dioxin_pos_14 = <2.529,-0.9445,0.573>; #declare dioxin_pos_15 = <-2.2109,4.7396,0.6469>; #declare dioxin_pos_16 = <-4.3845,2.8531,-0.6361>; #declare dioxin_pos_17 = <2.2111,-4.7393,-0.648>; #declare dioxin_pos_18 = <4.3844,-2.8534,0.6362>; #declare dioxin_pos_19 = <-3.2789,0.2742,-1.0208>; #declare dioxin_pos_20 = <0.1885,3.2833,1.0267>; #declare dioxin_pos_21 = <-0.1883,-3.2829,-1.0274>; #declare dioxin_pos_22 = <3.2787,-0.2745,1.0219>; //Povray-description of atoms 1 - 22 #declare dioxin_atom1 = object { Atom_Car translate dioxin_pos_1 } #declare dioxin_atom2 = object { Atom_Car translate dioxin_pos_2 } #declare dioxin_atom3 = object { Atom_Car translate dioxin_pos_3 } #declare dioxin_atom4 = object { Atom_Car translate dioxin_pos_4 } #declare dioxin_atom5 = object { Atom_Car translate dioxin_pos_5 } #declare dioxin_atom6 = object { Atom_Car translate dioxin_pos_6 } #declare dioxin_atom7 = object { Atom_O2 translate dioxin_pos_7 } #declare dioxin_atom8 = object { Atom_Car translate dioxin_pos_8 } #declare dioxin_atom9 = object { Atom_Car translate dioxin_pos_9 } #declare dioxin_atom10 = object { Atom_O2 translate dioxin_pos_10 } #declare dioxin_atom11 = object { Atom_Car translate dioxin_pos_11 } #declare dioxin_atom12 = object { Atom_Car translate dioxin_pos_12 } #declare dioxin_atom13 = object { Atom_Car translate dioxin_pos_13 } #declare dioxin_atom14 = object { Atom_Car translate dioxin_pos_14 } #declare dioxin_atom15 = object { Atom_Cl translate dioxin_pos_15 } #declare dioxin_atom16 = object { Atom_Cl translate dioxin_pos_16 } #declare dioxin_atom17 = object { Atom_Cl translate dioxin_pos_17 } #declare dioxin_atom18 = object { Atom_Cl translate dioxin_pos_18 } #declare dioxin_atom19 = object { Atom_HC translate dioxin_pos_19 } #declare dioxin_atom20 = object { Atom_HC translate dioxin_pos_20 } #declare dioxin_atom21 = object { Atom_HC translate dioxin_pos_21 } #declare dioxin_atom22 = object { Atom_HC translate dioxin_pos_22 } //Povray-description of bonds 1 - 24 #if (BAS) #declare dioxin_bond0 = object { bond_2 scale <1.40372,1.0000,1.0000> rotate <0.0000,0.0000,-36.7713> rotate <0.0000,149.446,0.0000> translate dioxin_pos_1 } #declare dioxin_bond1 = object { bond_1 scale <1.39977,1.0000,1.0000> rotate <0.0000,0.0000,-20.2812> rotate <0.0000,-12.693,0.0000> translate dioxin_pos_1 } #declare dioxin_bond2 = object { bond_1 scale <1.6944,1.0000,1.0000> rotate <0.0000,0.0000,72.8436> rotate <0.0000,-134.368,0.0000> translate dioxin_pos_1 } #declare dioxin_bond3 = object { bond_1 scale <1.39989,1.0000,1.0000> rotate <0.0000,0.0000,-72.6225> rotate <0.0000,44.0309,0.0000> translate dioxin_pos_2 } #declare dioxin_bond4 = object { bond_1 scale <1.69437,1.0000,1.0000> rotate <0.0000,0.0000,19.7588> rotate <0.0000,167.17,0.0000> translate dioxin_pos_2 } #declare dioxin_bond5 = object { bond_2 scale <1.39614,1.0000,1.0000> rotate <0.0000,0.0000,-20.2006> rotate <0.0000,-12.7019,0.0000> translate dioxin_pos_3 } #declare dioxin_bond6 = object { bond_1 scale <1.10096,1.0000,1.0000> rotate <0.0000,0.0000,-37.4919> rotate <0.0000,149.131,0.0000> translate dioxin_pos_3 } #declare dioxin_bond7 = object { bond_1 scale <1.40421,1.0000,1.0000> rotate <0.0000,0.0000,36.7666> rotate <0.0000,-30.5637,0.0000> translate dioxin_pos_4 } #declare dioxin_bond8 = object { bond_1 scale <1.39323,1.0000,1.0000> rotate <0.0000,0.0000,-73.565> rotate <0.0000,51.8305,0.0000> translate dioxin_pos_4 } #declare dioxin_bond9 = object { bond_2 scale <1.39623,1.0000,1.0000> rotate <0.0000,0.0000,72.6495> rotate <0.0000,-135.74,0.0000> translate dioxin_pos_5 } #declare dioxin_bond10 = object { bond_1 scale <1.39324,1.0000,1.0000> rotate <0.0000,0.0000,-17.9293> rotate <0.0000,-13.4356,0.0000> translate dioxin_pos_5 } #declare dioxin_bond11 = object { bond_1 scale <1.10108,1.0000,1.0000> rotate <0.0000,0.0000,36.0451> rotate <0.0000,-30.2574,0.0000> translate dioxin_pos_6 } #declare dioxin_bond12 = object { bond_1 scale <1.3932,1.0000,1.0000> rotate <0.0000,0.0000,-73.5392> rotate <0.0000,51.8615,0.0000> translate dioxin_pos_7 } #declare dioxin_bond13 = object { bond_2 scale <1.40412,1.0000,1.0000> rotate <0.0000,0.0000,-36.7593> rotate <0.0000,149.414,0.0000> translate dioxin_pos_8 } #declare dioxin_bond14 = object { bond_1 scale <1.39616,1.0000,1.0000> rotate <0.0000,0.0000,-20.2048> rotate <0.0000,-12.6977,0.0000> translate dioxin_pos_8 } #declare dioxin_bond15 = object { bond_1 scale <1.39327,1.0000,1.0000> rotate <0.0000,0.0000,17.9117> rotate <0.0000,166.611,0.0000> translate dioxin_pos_9 } #declare dioxin_bond16 = object { bond_1 scale <1.39616,1.0000,1.0000> rotate <0.0000,0.0000,-72.6306> rotate <0.0000,44.3196,0.0000> translate dioxin_pos_9 } #declare dioxin_bond17 = object { bond_2 scale <1.39983,1.0000,1.0000> rotate <0.0000,0.0000,-20.2846> rotate <0.0000,-12.6793,0.0000> translate dioxin_pos_11 } #declare dioxin_bond18 = object { bond_1 scale <1.10103,1.0000,1.0000> rotate <0.0000,0.0000,-36.0405> rotate <0.0000,149.728,0.0000> translate dioxin_pos_11 } #declare dioxin_bond19 = object { bond_1 scale <1.40391,1.0000,1.0000> rotate <0.0000,0.0000,36.7606> rotate <0.0000,-30.5802,0.0000> translate dioxin_pos_12 } #declare dioxin_bond20 = object { bond_1 scale <1.69436,1.0000,1.0000> rotate <0.0000,0.0000,-72.8357> rotate <0.0000,45.6563,0.0000> translate dioxin_pos_12 } #declare dioxin_bond21 = object { bond_2 scale <1.3998,1.0000,1.0000> rotate <0.0000,0.0000,72.5941> rotate <0.0000,-135.939,0.0000> translate dioxin_pos_13 } #declare dioxin_bond22 = object { bond_1 scale <1.69429,1.0000,1.0000> rotate <0.0000,0.0000,-19.7741> rotate <0.0000,-12.843,0.0000> translate dioxin_pos_13 } #declare dioxin_bond23 = object { bond_1 scale <1.10112,1.0000,1.0000> rotate <0.0000,0.0000,37.4791> rotate <0.0000,-30.912,0.0000> translate dioxin_pos_14 } #end //(BAS-Bonds) #if (CST) #declare dioxin_bond0 = object { union { object { bond_2 pigment{color Color_Car} scale <0.701861,1.0000,1.0000> rotate <0.0000,0.0000,-36.7713> rotate <0.0000,149.446,0.0000> translate dioxin_pos_1 } object { bond_2 pigment{color Color_Car} scale <0.701861,1.0000,1.0000> rotate <0.0000,0.0000,143.229> rotate <0.0000,149.446,0.0000> translate dioxin_pos_2 } } } #declare dioxin_bond1 = object { union { object { bond_1 pigment{color Color_Car} scale <0.699885,1.0000,1.0000> rotate <0.0000,0.0000,-20.2812> rotate <0.0000,-12.693,0.0000> translate dioxin_pos_1 } object { bond_1 pigment{color Color_Car} scale <0.699885,1.0000,1.0000> rotate <0.0000,0.0000,159.719> rotate <0.0000,-12.693,0.0000> translate dioxin_pos_6 } } } #declare dioxin_bond2 = object { union { object { bond_1 pigment{color Color_Car} scale <0.847198,1.0000,1.0000> rotate <0.0000,0.0000,72.8436> rotate <0.0000,-134.368,0.0000> translate dioxin_pos_1 } object { bond_1 pigment{color Color_Cl} scale <0.847198,1.0000,1.0000> rotate <0.0000,0.0000,252.844> rotate <0.0000,-134.368,0.0000> translate dioxin_pos_15 } } } #declare dioxin_bond3 = object { union { object { bond_1 pigment{color Color_Car} scale <0.699947,1.0000,1.0000> rotate <0.0000,0.0000,-72.6225> rotate <0.0000,44.0309,0.0000> translate dioxin_pos_2 } object { bond_1 pigment{color Color_Car} scale <0.699947,1.0000,1.0000> rotate <0.0000,0.0000,107.378> rotate <0.0000,44.0309,0.0000> translate dioxin_pos_3 } } } #declare dioxin_bond4 = object { union { object { bond_1 pigment{color Color_Car} scale <0.847185,1.0000,1.0000> rotate <0.0000,0.0000,19.7588> rotate <0.0000,167.17,0.0000> translate dioxin_pos_2 } object { bond_1 pigment{color Color_Cl} scale <0.847185,1.0000,1.0000> rotate <0.0000,0.0000,199.759> rotate <0.0000,167.17,0.0000> translate dioxin_pos_16 } } } #declare dioxin_bond5 = object { union { object { bond_2 pigment{color Color_Car} scale <0.698072,1.0000,1.0000> rotate <0.0000,0.0000,-20.2006> rotate <0.0000,-12.7019,0.0000> translate dioxin_pos_3 } object { bond_2 pigment{color Color_Car} scale <0.698072,1.0000,1.0000> rotate <0.0000,0.0000,159.799> rotate <0.0000,-12.7019,0.0000> translate dioxin_pos_4 } } } #declare dioxin_bond6 = object { union { object { bond_1 pigment{color Color_Car} scale <0.550481,1.0000,1.0000> rotate <0.0000,0.0000,-37.4919> rotate <0.0000,149.131,0.0000> translate dioxin_pos_3 } object { bond_1 pigment{color Color_HC} scale <0.550481,1.0000,1.0000> rotate <0.0000,0.0000,142.508> rotate <0.0000,149.131,0.0000> translate dioxin_pos_19 } } } #declare dioxin_bond7 = object { union { object { bond_1 pigment{color Color_Car} scale <0.702106,1.0000,1.0000> rotate <0.0000,0.0000,36.7666> rotate <0.0000,-30.5637,0.0000> translate dioxin_pos_4 } object { bond_1 pigment{color Color_Car} scale <0.702106,1.0000,1.0000> rotate <0.0000,0.0000,216.767> rotate <0.0000,-30.5637,0.0000> translate dioxin_pos_5 } } } #declare dioxin_bond8 = object { union { object { bond_1 pigment{color Color_Car} scale <0.696613,1.0000,1.0000> rotate <0.0000,0.0000,-73.565> rotate <0.0000,51.8305,0.0000> translate dioxin_pos_4 } object { bond_1 pigment{color Color_O2} scale <0.696613,1.0000,1.0000> rotate <0.0000,0.0000,106.435> rotate <0.0000,51.8305,0.0000> translate dioxin_pos_10 } } } #declare dioxin_bond9 = object { union { object { bond_2 pigment{color Color_Car} scale <0.698115,1.0000,1.0000> rotate <0.0000,0.0000,72.6495> rotate <0.0000,-135.74,0.0000> translate dioxin_pos_5 } object { bond_2 pigment{color Color_Car} scale <0.698115,1.0000,1.0000> rotate <0.0000,0.0000,252.649> rotate <0.0000,-135.74,0.0000> translate dioxin_pos_6 } } } #declare dioxin_bond10 = object { union { object { bond_1 pigment{color Color_Car} scale <0.696619,1.0000,1.0000> rotate <0.0000,0.0000,-17.9293> rotate <0.0000,-13.4356,0.0000> translate dioxin_pos_5 } object { bond_1 pigment{color Color_O2} scale <0.696619,1.0000,1.0000> rotate <0.0000,0.0000,162.071> rotate <0.0000,-13.4356,0.0000> translate dioxin_pos_7 } } } #declare dioxin_bond11 = object { union { object { bond_1 pigment{color Color_Car} scale <0.55054,1.0000,1.0000> rotate <0.0000,0.0000,36.0451> rotate <0.0000,-30.2574,0.0000> translate dioxin_pos_6 } object { bond_1 pigment{color Color_HC} scale <0.55054,1.0000,1.0000> rotate <0.0000,0.0000,216.045> rotate <0.0000,-30.2574,0.0000> translate dioxin_pos_20 } } } #declare dioxin_bond12 = object { union { object { bond_1 pigment{color Color_O2} scale <0.696601,1.0000,1.0000> rotate <0.0000,0.0000,-73.5392> rotate <0.0000,51.8615,0.0000> translate dioxin_pos_7 } object { bond_1 pigment{color Color_Car} scale <0.696601,1.0000,1.0000> rotate <0.0000,0.0000,106.461> rotate <0.0000,51.8615,0.0000> translate dioxin_pos_8 } } } #declare dioxin_bond13 = object { union { object { bond_2 pigment{color Color_Car} scale <0.702058,1.0000,1.0000> rotate <0.0000,0.0000,-36.7593> rotate <0.0000,149.414,0.0000> translate dioxin_pos_8 } object { bond_2 pigment{color Color_Car} scale <0.702058,1.0000,1.0000> rotate <0.0000,0.0000,143.241> rotate <0.0000,149.414,0.0000> translate dioxin_pos_9 } } } #declare dioxin_bond14 = object { union { object { bond_1 pigment{color Color_Car} scale <0.698079,1.0000,1.0000> rotate <0.0000,0.0000,-20.2048> rotate <0.0000,-12.6977,0.0000> translate dioxin_pos_8 } object { bond_1 pigment{color Color_Car} scale <0.698079,1.0000,1.0000> rotate <0.0000,0.0000,159.795> rotate <0.0000,-12.6977,0.0000> translate dioxin_pos_14 } } } #declare dioxin_bond15 = object { union { object { bond_1 pigment{color Color_Car} scale <0.696633,1.0000,1.0000> rotate <0.0000,0.0000,17.9117> rotate <0.0000,166.611,0.0000> translate dioxin_pos_9 } object { bond_1 pigment{color Color_O2} scale <0.696633,1.0000,1.0000> rotate <0.0000,0.0000,197.912> rotate <0.0000,166.611,0.0000> translate dioxin_pos_10 } } } #declare dioxin_bond16 = object { union { object { bond_1 pigment{color Color_Car} scale <0.698082,1.0000,1.0000> rotate <0.0000,0.0000,-72.6306> rotate <0.0000,44.3196,0.0000> translate dioxin_pos_9 } object { bond_1 pigment{color Color_Car} scale <0.698082,1.0000,1.0000> rotate <0.0000,0.0000,107.369> rotate <0.0000,44.3196,0.0000> translate dioxin_pos_11 } } } #declare dioxin_bond17 = object { union { object { bond_2 pigment{color Color_Car} scale <0.699917,1.0000,1.0000> rotate <0.0000,0.0000,-20.2846> rotate <0.0000,-12.6793,0.0000> translate dioxin_pos_11 } object { bond_2 pigment{color Color_Car} scale <0.699917,1.0000,1.0000> rotate <0.0000,0.0000,159.715> rotate <0.0000,-12.6793,0.0000> translate dioxin_pos_12 } } } #declare dioxin_bond18 = object { union { object { bond_1 pigment{color Color_Car} scale <0.550517,1.0000,1.0000> rotate <0.0000,0.0000,-36.0405> rotate <0.0000,149.728,0.0000> translate dioxin_pos_11 } object { bond_1 pigment{color Color_HC} scale <0.550517,1.0000,1.0000> rotate <0.0000,0.0000,143.96> rotate <0.0000,149.728,0.0000> translate dioxin_pos_21 } } } #declare dioxin_bond19 = object { union { object { bond_1 pigment{color Color_Car} scale <0.701953,1.0000,1.0000> rotate <0.0000,0.0000,36.7606> rotate <0.0000,-30.5802,0.0000> translate dioxin_pos_12 } object { bond_1 pigment{color Color_Car} scale <0.701953,1.0000,1.0000> rotate <0.0000,0.0000,216.761> rotate <0.0000,-30.5802,0.0000> translate dioxin_pos_13 } } } #declare dioxin_bond20 = object { union { object { bond_1 pigment{color Color_Car} scale <0.847181,1.0000,1.0000> rotate <0.0000,0.0000,-72.8357> rotate <0.0000,45.6563,0.0000> translate dioxin_pos_12 } object { bond_1 pigment{color Color_Cl} scale <0.847181,1.0000,1.0000> rotate <0.0000,0.0000,107.164> rotate <0.0000,45.6563,0.0000> translate dioxin_pos_17 } } } #declare dioxin_bond21 = object { union { object { bond_2 pigment{color Color_Car} scale <0.699899,1.0000,1.0000> rotate <0.0000,0.0000,72.5941> rotate <0.0000,-135.939,0.0000> translate dioxin_pos_13 } object { bond_2 pigment{color Color_Car} scale <0.699899,1.0000,1.0000> rotate <0.0000,0.0000,252.594> rotate <0.0000,-135.939,0.0000> translate dioxin_pos_14 } } } #declare dioxin_bond22 = object { union { object { bond_1 pigment{color Color_Car} scale <0.847146,1.0000,1.0000> rotate <0.0000,0.0000,-19.7741> rotate <0.0000,-12.843,0.0000> translate dioxin_pos_13 } object { bond_1 pigment{color Color_Cl} scale <0.847146,1.0000,1.0000> rotate <0.0000,0.0000,160.226> rotate <0.0000,-12.843,0.0000> translate dioxin_pos_18 } } } #declare dioxin_bond23 = object { union { object { bond_1 pigment{color Color_Car} scale <0.550559,1.0000,1.0000> rotate <0.0000,0.0000,37.4791> rotate <0.0000,-30.912,0.0000> translate dioxin_pos_14 } object { bond_1 pigment{color Color_HC} scale <0.550559,1.0000,1.0000> rotate <0.0000,0.0000,217.479> rotate <0.0000,-30.912,0.0000> translate dioxin_pos_22 } } } #end // (CST-Bonds) //All atoms of molecule dioxin #ifdef (TRANS) #declare dioxin_atoms = merge { #else #declare dioxin_atoms = union { #end //(End of TRANS) object{dioxin_atom1} object{dioxin_atom2} object{dioxin_atom3} object{dioxin_atom4} object{dioxin_atom5} object{dioxin_atom6} object{dioxin_atom7} object{dioxin_atom8} object{dioxin_atom9} object{dioxin_atom10} object{dioxin_atom11} object{dioxin_atom12} object{dioxin_atom13} object{dioxin_atom14} object{dioxin_atom15} object{dioxin_atom16} object{dioxin_atom17} object{dioxin_atom18} object{dioxin_atom19} object{dioxin_atom20} object{dioxin_atom21} object{dioxin_atom22} } //Bonds only needed for ball and sticks or capped sticks models #if (BAS | CST) #declare dioxin_bonds = union { object{dioxin_bond0} object{dioxin_bond1} object{dioxin_bond2} object{dioxin_bond3} object{dioxin_bond4} object{dioxin_bond5} object{dioxin_bond6} object{dioxin_bond7} object{dioxin_bond8} object{dioxin_bond9} object{dioxin_bond10} object{dioxin_bond11} object{dioxin_bond12} object{dioxin_bond13} object{dioxin_bond14} object{dioxin_bond15} object{dioxin_bond16} object{dioxin_bond17} object{dioxin_bond18} object{dioxin_bond19} object{dioxin_bond20} object{dioxin_bond21} object{dioxin_bond22} object{dioxin_bond23} } #end //Definition of molecule dioxin #if (SPF) #declare dioxin = object{ dioxin_atoms #else #declare dioxin = union { object{dioxin_atoms} #if (BAS | CST)//(Not really needed at moment!) #if (TRANS) difference { object{dioxin_bonds} object{dioxin_atoms} } #else object{dioxin_bonds} #end //(End of TRANS) #end //(End of (BAS|CST)) #end //(End of SPF) // bounded_by { // box { // <-7.3845,-7.7393,-4.0274> // <7.3844,7.7396,4.0267> } //Center of molecule dioxin (bounding box) #declare dioxin_center = <5.00679e-05,-0.000150204,0.000349998>