home
***
CD-ROM
|
disk
|
FTP
|
other
***
search
/
SGI Hot Mix 17
/
Hot Mix 17.iso
/
HM17_SGI
/
research
/
examples
/
demo
/
demodata
/
caffeine.mol
< prev
next >
Wrap
Text File
|
1997-07-08
|
805b
|
31 lines
H = 0.9 (1.,1.,1.)
C = 1.5 (.5,.5,.5)
O = 1.46 (1.,0.,0.)
N = 1.5 (0.,0.,1.)
C: -0.802 -0.906 0.120
C: -0.802 0.494 -0.114
C: 0.411 1.194 0.120
N: 1.622 0.494 -0.114
C: 1.622 -0.906 0.120
N: 0.411 -1.606 -0.114
N: -2.134 0.928 0.120
N: -2.134 -1.337 -0.114
C: -2.958 -0.203 0.120
C: -2.134 2.328 -0.114
C: 0.411 -3.006 0.120
C: 2.836 1.194 -0.114
O: 2.836 -1.606 0.120
O: 0.411 2.594 -0.114
H: -1.055 -1.102 1.172
H: -1.055 0.691 -1.166
H: -4.021 -0.098 0.281
H: -2.838 2.565 -0.925
H: -2.442 2.853 0.803
H: -1.123 2.652 -0.400
H: 0.664 -3.533 -0.812
H: 1.156 -3.249 0.892
H: -0.586 -3.321 0.460
H: 3.493 0.789 0.670
H: 3.323 1.084 -1.094
H: 2.644 2.260 0.082