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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H4N4 (purine)
1A CS
1910171554
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N
CCSD/cc-pVQZ
Point group is not available
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
Atom - Atom Distances (Å)
Maximum atom distance is 0.0000Å
between atoms and .
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.