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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
MP2=FULL/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.8123 |
-1.2642 |
0.0000 |
|
2.0884 |
0.7219 |
0.0000 |
C2 |
-2.1055 |
0.0623 |
0.0000 |
|
2.0087 |
-0.6342 |
0.0000 |
N3 |
-1.2749 |
1.1035 |
0.0000 |
|
0.9256 |
-1.4093 |
0.0000 |
C4 |
0.0000 |
0.7055 |
0.0000 |
|
-0.1924 |
-0.6787 |
0.0000 |
C5 |
0.4549 |
-0.6250 |
0.0000 |
|
-0.2672 |
0.7253 |
0.0000 |
C6 |
-0.5303 |
-1.6149 |
0.0000 |
|
0.9506 |
1.4090 |
0.0000 |
N7 |
1.8343 |
-0.6922 |
0.0000 |
|
-1.5759 |
1.1662 |
0.0000 |
C8 |
2.1784 |
0.5795 |
0.0000 |
|
-2.2539 |
0.0366 |
0.0000 |
N9 |
1.1255 |
1.4720 |
0.0000 |
|
-1.4843 |
-1.1092 |
0.0000 |
H10 |
-3.1640 |
0.2973 |
0.0000 |
|
2.9629 |
-1.1490 |
0.0000 |
H11 |
-0.2987 |
-2.6772 |
0.0000 |
|
1.0176 |
2.4942 |
0.0000 |
H12 |
3.2047 |
0.9178 |
0.0000 |
|
-3.3335 |
-0.0089 |
0.0000 |
H13 |
1.1649 |
2.4843 |
0.0000 |
|
-1.7983 |
-2.0724 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
N3 |
C4 |
C5 |
C6 |
N7 |
C8 |
N9 |
H10 |
H11 |
H12 |
H13 |
N1 |
|
1.3585 |
2.4279 |
2.6766 |
2.3556 |
1.3291 |
3.6912 |
4.3960 |
4.0146 |
2.0652 |
2.0707 |
5.4710 |
4.7869 |
C2 |
1.3585 |
|
1.3319 |
2.2016 |
2.6510 |
2.3009 |
4.0114 |
4.3150 |
3.5251 |
1.0842 |
3.2817 |
5.3787 |
4.0696 |
N3 |
2.4279 |
1.3319 |
|
1.3355 |
2.4453 |
2.8185 |
3.5904 |
3.4928 |
2.4285 |
2.0539 |
3.9046 |
4.4834 |
2.8034 |
C4 |
2.6766 |
2.2016 |
1.3355 |
|
1.4061 |
2.3802 |
2.3061 |
2.1820 |
1.3617 |
3.1902 |
3.3958 |
3.2117 |
2.1263 |
C5 |
2.3556 |
2.6510 |
2.4453 |
1.4061 |
|
1.3966 |
1.3810 |
2.1027 |
2.2015 |
3.7345 |
2.1862 |
3.1530 |
3.1893 |
C6 |
1.3291 |
2.3009 |
2.8185 |
2.3802 |
1.3966 |
| 2.5382 |
3.4860 |
3.5029 |
3.2547 |
1.0872 |
4.5127 |
4.4359 |
N7 |
3.6912 |
4.0114 |
3.5904 |
2.3061 |
1.3810 |
2.5382 |
|
1.3174 |
2.2772 |
5.0952 |
2.9137 |
2.1143 |
3.2462 |
C8 |
4.3960 |
4.3150 |
3.4928 |
2.1820 |
2.1027 |
3.4860 |
1.3174 |
|
1.3803 |
5.3498 |
4.0917 |
1.0806 |
2.1576 |
N9 |
4.0146 |
3.5251 |
2.4285 |
1.3617 |
2.2015 |
3.5029 |
2.2772 |
1.3803 |
| 4.4474 |
4.3867 |
2.1518 |
1.0131 |
H10 |
2.0652 |
1.0842 |
2.0539 |
3.1902 |
3.7345 |
3.2547 |
5.0952 |
5.3498 |
4.4474 |
| 4.1301 |
6.3988 |
4.8499 |
H11 |
2.0707 |
3.2817 |
3.9046 |
3.3958 |
2.1862 |
1.0872 |
2.9137 |
4.0917 |
4.3867 |
4.1301 |
| 5.0197 |
5.3649 |
H12 |
5.4710 |
5.3787 |
4.4834 |
3.2117 |
3.1530 |
4.5127 |
2.1143 |
1.0806 |
2.1518 |
6.3988 |
5.0197 |
| 2.5719 |
H13 |
4.7869 |
4.0696 |
2.8034 |
2.1263 |
3.1893 |
4.4359 |
3.2462 |
2.1576 |
1.0131 |
4.8499 |
5.3649 |
2.5719 |
|
Maximum atom distance is 6.3988Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
N3 |
128.954 |
|
N1 |
C6 |
C5 |
119.564 |
C2 |
N1 |
C6 |
117.762 |
|
C2 |
N3 |
C4 |
111.246 |
N3 |
C4 |
C5 |
126.213 |
|
N3 |
C4 |
N9 |
128.408 |
C4 |
C5 |
C6 |
116.261 |
|
C4 |
C5 |
N7 |
111.666 |
C4 |
N9 |
C8 |
105.460 |
|
C5 |
C4 |
N9 |
105.379 |
C5 |
N7 |
C8 |
102.353 |
|
C6 |
C5 |
N7 |
132.073 |
N7 |
C8 |
N9 |
115.143 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H10 |
114.982 |
|
N1 |
C6 |
H11 |
117.598 |
N3 |
C2 |
H10 |
116.063 |
|
C4 |
N9 |
H13 |
126.484 |
C5 |
C6 |
H11 |
122.838 |
|
N7 |
C8 |
H12 |
123.388 |
C8 |
N9 |
H13 |
128.056 |
|
N9 |
C8 |
H12 |
121.469 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.