sample molecule

caffeine.xyz (text/plain), 1.09 KB, created by Jeffrey Gardner (RETIRED) on 2006-10-19 01:17:35 UTC

24
Caffeine
H      -3.3804130    -1.1272367     0.5733036
N       0.9668296    -1.0737425    -0.8198227
C       0.0567293     0.8527195     0.3923156
N      -1.3751742    -1.0212243    -0.0570552
C      -1.2615018     0.2590713     0.5234135
C      -0.3068337    -1.6836331    -0.7169344
C       1.1394235     0.1874122    -0.2700900
N       0.5602627     2.0839095     0.8251589
O      -0.4926797    -2.8180554    -1.2094732
C      -2.6328073    -1.7303959    -0.0060953
O      -2.2301338     0.7988624     1.0899730
H       2.5496990     2.9734977     0.6229590
C       2.0527432    -1.7360887    -1.4931279
H      -2.4807715    -2.7269528     0.4882631
H      -3.0089039    -1.9025254    -1.0498023
H       2.9176101    -1.8481516    -0.7857866
H       2.3787863    -1.1211917    -2.3743655
H       1.7189877    -2.7489920    -1.8439205
C      -0.1518450     3.0970046     1.5348347
C       1.8934096     2.1181245     0.4193193
N       2.2861252     0.9968439    -0.2440298
H      -0.1687028     4.0436553     0.9301094
H       0.3535322     3.2979060     2.5177747
H      -1.2074498     2.7537592     1.7203047