From: polowin@chem.queensu.ca (Joel Polowin)
Subject: Re: C 60 TRUNKATED ICOSAEDRAL COORDINATES
Organization: Dept. of Chemistry, Queen's University
Date: Thu, 17 Dec 1992 19:12:03 GMT

In article <36023@sophia.inria.fr> laurent@cenerg.cma.f writes:
>Because I am a bad mathematician and especially a lazy, I am looking
>for coordinates of nodes of a trunkated icosadreal (C 60 atoms) to visualize 
>the molecule in 3 D with a computer programm, I have.
>
>Thanks for helping me.

Here's what I get out of PCMODEL, in PCM format.  For each atom description
line, you get the atom number, the type (2=sp2 carbon), xyz coordinates,
and bonding information: bonded atom number, bond order.

{PCM buckminsterfullerene
NA  60
AT 1,2:-1.30075,3.06657,-0.24682 B  6,2  2,1  5,1 
AT 2,2:-1.48122,2.59357,-1.49619 B  9,2  1,1  3,1 
AT 3,2:-2.48281,1.69210,-1.45925 B  12,2  2,1  4,1 
AT 4,2:-2.92129,1.60800,-0.18729 B  15,2  3,1  5,1 
AT 5,2:-2.19062,2.45747,0.56209 B  18,2  4,1  1,1 
AT 6,2:-0.05818,3.33321,0.19931 B  1,2  7,1  20,1 
AT 7,2:1.00481,3.12708,-0.60359 B  8,2  6,1  28,1 
AT 8,2:0.82456,2.65452,-1.85179 B  7,2  9,1  26,1 
AT 9,2:-0.41893,2.38761,-2.29858 B  2,2  8,1  10,1 
AT 10,2:-0.35719,1.27983,-3.06416 B  11,2  9,1  25,1 
AT 11,2:-1.35805,0.37931,-3.02726 B  10,2  12,1  24,1 
AT 12,2:-2.42121,0.58549,-2.22456 B  3,2  11,1  13,1 
AT 13,2:-2.79848,-0.60565,-1.71872 B  14,2  12,1  23,1 
AT 14,2:-3.23660,-0.68988,-0.44770 B  13,2  15,1  22,1 
AT 15,2:-3.29789,0.41766,0.31821 B  4,2  14,1  16,1 
AT 16,2:-2.94424,0.07568,1.57330 B  17,2  15,1  21,1 
AT 17,2:-2.21419,0.92440,2.32203 B  16,2  18,1  30,1 
AT 18,2:-1.83731,2.11566,1.81611 B  5,2  17,1  19,1 
AT 19,2:-0.59370,2.38258,2.26253 B  20,2  18,1  29,1 
AT 20,2:0.29544,2.99106,1.45439 B  19,2  6,1  27,1 
AT 21,2:-2.66420,-1.24289,1.58309 B  37,2  16,1  22,1 
AT 22,2:-2.84484,-1.71610,0.33382 B  36,2  21,1  14,1 
AT 23,2:-1.96819,-1.54803,-2.20849 B  35,2  13,1  24,1 
AT 24,2:-1.07803,-0.93929,-3.01724 B  34,2  23,1  11,1 
AT 25,2:0.92429,0.86226,-3.09062 B  33,2  10,1  26,1 
AT 26,2:1.65474,1.71181,-2.34116 B  32,2  25,1  8,1 
AT 27,2:1.57686,2.57345,1.42746 B  40,2  20,1  28,1 
AT 28,2:2.01515,2.65745,0.15551 B  31,2  27,1  7,1 
AT 29,2:-0.20217,1.35645,3.04419 B  39,2  19,1  30,1 
AT 30,2:-1.20377,0.45511,3.08097 B  38,2  29,1  17,1 
AT 31,2:2.84466,1.71574,-0.33354 B  28,2  32,1  41,1 
AT 32,2:2.66430,1.24281,-1.58286 B  26,2  31,1  42,1 
AT 33,2:1.20410,-0.45520,-3.08079 B  25,2  34,1  43,1 
AT 34,2:0.20235,-1.35642,-3.04399 B  24,2  33,1  44,1 
AT 35,2:-1.57705,-2.57350,-1.42773 B  23,2  36,1  45,1 
AT 36,2:-2.01552,-2.65761,-0.15580 B  22,2  35,1  46,1 
AT 37,2:-1.65472,-1.71176,2.34141 B  21,2  38,1  47,1 
AT 38,2:-0.92405,-0.86234,3.09086 B  30,2  37,1  48,1 
AT 39,2:1.07819,0.93935,3.01733 B  29,2  40,1  49,1 
AT 40,2:1.96818,1.54822,2.20848 B  27,2  39,1  50,1 
AT 41,2:3.23641,0.68957,0.44806 B  50,2  31,1  52,1 
AT 42,2:2.94448,-0.07574,-1.57315 B  43,2  52,1  32,1 
AT 43,2:2.21457,-0.92454,-2.32199 B  42,2  33,1  53,1 
AT 44,2:0.59382,-2.38256,-2.26234 B  45,2  34,1  53,1 
AT 45,2:-0.29556,-2.99096,-1.45445 B  44,2  35,1  54,1 
AT 46,2:-1.00522,-3.12692,0.60325 B  47,2  54,1  36,1 
AT 47,2:-0.82479,-2.65422,1.85142 B  46,2  37,1  55,1 
AT 48,2:0.35740,-1.27980,3.06392 B  49,2  55,1  38,1 
AT 49,2:1.35822,-0.37916,3.02756 B  48,2  39,1  51,1 
AT 50,2:2.79833,0.60571,1.71884 B  41,2  51,1  40,1 
AT 51,2:2.42128,-0.58554,2.22474 B  56,2  49,1  50,1 
AT 52,2:3.29800,-0.41778,-0.31807 B  57,2  41,1  42,1 
AT 53,2:1.83751,-2.11576,-1.81625 B  58,2  43,1  44,1 
AT 54,2:0.05793,-3.33306,-0.19944 B  59,2  45,1  46,1 
AT 55,2:0.41882,-2.38747,2.29825 B  60,2  47,1  48,1 
AT 56,2:2.48271,-1.69196,1.45921 B  51,2  57,1  60,1 
AT 57,2:2.92140,-1.60828,0.18724 B  52,2  56,1  58,1 
AT 58,2:2.19073,-2.45763,-0.56226 B  53,2  57,1  59,1 
AT 59,2:1.30054,-3.06645,0.24652 B  54,2  58,1  60,1 
AT 60,2:1.48093,-2.59327,1.49590 B  55,2  56,1  59,1 
}

Joel Polowin
polowin@silicon.chem.queensu.ca, polowin@chem.queensu.ca,
polowinj@qucdn.queensu.ca