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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
B1B95/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.8121 |
-1.2675 |
0.0000 |
|
2.0962 |
0.7045 |
0.0000 |
C2 |
-2.1250 |
0.0555 |
0.0000 |
|
2.0229 |
-0.6531 |
0.0000 |
N3 |
-1.2814 |
1.0890 |
0.0000 |
|
0.9219 |
-1.4065 |
0.0000 |
C4 |
0.0000 |
0.7033 |
0.0000 |
|
-0.1985 |
-0.6747 |
0.0000 |
C5 |
0.4546 |
-0.6262 |
0.0000 |
|
-0.2593 |
0.7291 |
0.0000 |
C6 |
-0.5256 |
-1.6175 |
0.0000 |
|
0.9608 |
1.4034 |
0.0000 |
N7 |
1.8434 |
-0.6774 |
0.0000 |
|
-1.5772 |
1.1702 |
0.0000 |
C8 |
2.1932 |
0.5905 |
0.0000 |
|
-2.2707 |
0.0526 |
0.0000 |
N9 |
1.1241 |
1.4765 |
0.0000 |
|
-1.4951 |
-1.0992 |
0.0000 |
H10 |
-3.1772 |
0.2859 |
0.0000 |
|
2.9673 |
-1.1711 |
0.0000 |
H11 |
-0.2897 |
-2.6720 |
0.0000 |
|
1.0321 |
2.4816 |
0.0000 |
H12 |
3.2123 |
0.9271 |
0.0000 |
|
-3.3434 |
0.0174 |
0.0000 |
H13 |
1.1545 |
2.4808 |
0.0000 |
|
-1.8078 |
-2.0540 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
N3 |
C4 |
C5 |
C6 |
N7 |
C8 |
N9 |
H10 |
H11 |
H12 |
H13 |
N1 |
|
1.3596 |
2.4156 |
2.6773 |
2.3557 |
1.3332 |
3.7028 |
4.4153 |
4.0188 |
2.0680 |
2.0713 |
5.4828 |
4.7802 |
C2 |
1.3596 |
|
1.3340 |
2.2215 |
2.6681 |
2.3145 |
4.0355 |
4.3511 |
3.5462 |
1.0771 |
3.2875 |
5.4080 |
4.0788 |
N3 |
2.4156 |
1.3340 |
|
1.3382 |
2.4405 |
2.8101 |
3.5895 |
3.5102 |
2.4365 |
2.0589 |
3.8896 |
4.4967 |
2.8055 |
C4 |
2.6773 |
2.2215 |
1.3382 |
|
1.4051 |
2.3796 |
2.3031 |
2.1961 |
1.3643 |
3.2045 |
3.3877 |
3.2201 |
2.1195 |
C5 |
2.3557 |
2.6681 |
2.4405 |
1.4051 |
|
1.3941 |
1.3897 |
2.1221 |
2.2068 |
3.7445 |
2.1769 |
3.1651 |
3.1849 |
C6 |
1.3332 |
2.3145 |
2.8101 |
2.3796 |
1.3941 |
| 2.5488 |
3.5025 |
3.5064 |
3.2640 |
1.0806 |
4.5218 |
4.4293 |
N7 |
3.7028 |
4.0355 |
3.5895 |
2.3031 |
1.3897 |
2.5488 |
|
1.3153 |
2.2708 |
5.1121 |
2.9204 |
2.1091 |
3.2324 |
C8 |
4.4153 |
4.3511 |
3.5102 |
2.1961 |
2.1221 |
3.5025 |
1.3153 |
|
1.3885 |
5.3790 |
4.0998 |
1.0733 |
2.1568 |
N9 |
4.0188 |
3.5462 |
2.4365 |
1.3643 |
2.2068 |
3.5064 |
2.2708 |
1.3885 |
| 4.4630 |
4.3828 |
2.1593 |
1.0047 |
H10 |
2.0680 |
1.0771 |
2.0589 |
3.2045 |
3.7445 |
3.2640 |
5.1121 |
5.3790 |
4.4630 |
| 4.1336 |
6.4216 |
4.8560 |
H11 |
2.0713 |
3.2875 |
3.8896 |
3.3877 |
2.1769 |
1.0806 |
2.9204 |
4.0998 |
4.3828 |
4.1336 |
| 5.0217 |
5.3513 |
H12 |
5.4828 |
5.4080 |
4.4967 |
3.2201 |
3.1651 |
4.5218 |
2.1091 |
1.0733 |
2.1593 |
6.4216 |
5.0217 |
| 2.5785 |
H13 |
4.7802 |
4.0788 |
2.8055 |
2.1195 |
3.1849 |
4.4293 |
3.2324 |
2.1568 |
1.0047 |
4.8560 |
5.3513 |
2.5785 |
|
Maximum atom distance is 6.4216Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
N3 |
127.473 |
|
N1 |
C6 |
C5 |
119.460 |
C2 |
N1 |
C6 |
118.523 |
|
C2 |
N3 |
C4 |
112.470 |
N3 |
C4 |
C5 |
125.628 |
|
N3 |
C4 |
N9 |
128.724 |
C4 |
C5 |
C6 |
116.446 |
|
C4 |
C5 |
N7 |
110.984 |
C4 |
N9 |
C8 |
105.826 |
|
C5 |
C4 |
N9 |
105.648 |
C5 |
N7 |
C8 |
103.314 |
|
C6 |
C5 |
N7 |
132.570 |
N7 |
C8 |
N9 |
114.228 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H10 |
115.653 |
|
N1 |
C6 |
H11 |
117.832 |
N3 |
C2 |
H10 |
116.874 |
|
C4 |
N9 |
H13 |
126.259 |
C5 |
C6 |
H11 |
122.708 |
|
N7 |
C8 |
H12 |
123.696 |
C8 |
N9 |
H13 |
127.916 |
|
N9 |
C8 |
H12 |
122.076 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.