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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 HO2CCHNH2CH2OH (Serine)
1A C1
1910171554
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N
B3LYP/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8063 |
-0.5252 |
0.0201 |
|
-0.8060 |
-0.5256 |
-0.0206 |
| O2 |
2.0702 |
-0.3232 |
-0.3980 |
|
-2.0666 |
-0.3306 |
0.4107 |
| O3 |
0.4640 |
-1.5347 |
0.5870 |
|
-0.4677 |
-1.5269 |
-0.6043 |
| C4 |
-0.1003 |
0.6674 |
-0.3019 |
|
0.1023 |
0.6633 |
0.3102 |
| C5 |
-1.5298 |
0.4084 |
0.1868 |
|
1.5279 |
0.4123 |
-0.1938 |
| O6 |
-2.1185 |
-0.7316 |
-0.3991 |
|
2.1223 |
-0.7351 |
0.3713 |
| N7 |
0.3879 |
1.9373 |
0.2301 |
|
-0.3913 |
1.9400 |
-0.2000 |
| H8 |
2.5936 |
-1.1045 |
-0.1705 |
|
-2.5913 |
-1.1090 |
0.1768 |
| H9 |
-0.1315 |
0.7471 |
-1.3914 |
|
0.1425 |
0.7278 |
1.4005 |
| H10 |
-1.5286 |
0.3432 |
1.2817 |
|
1.5176 |
0.3622 |
-1.2895 |
| H11 |
-2.1352 |
1.2691 |
-0.0912 |
|
2.1349 |
1.2696 |
0.0911 |
| H12 |
-1.6700 |
-1.5104 |
-0.0534 |
|
1.6716 |
-1.5095 |
0.0186 |
| H13 |
1.2780 |
2.1992 |
-0.1710 |
|
-1.2782 |
2.1955 |
0.2120 |
| H14 |
0.4955 |
1.9075 |
1.2365 |
|
-0.5072 |
1.9240 |
-1.2058 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3466 |
1.2074 |
1.5323 |
2.5212 |
2.9618 |
2.5066 |
1.8885 |
2.1190 |
2.7924 |
3.4473 |
2.6661 |
2.7715 |
2.7376 |
| O2 |
1.3466 |
| 2.2401 |
2.3879 |
3.7199 |
4.2086 |
2.8870 |
0.9675 |
2.6420 |
4.0270 |
4.5072 |
3.9392 |
2.6536 |
3.1824 |
| O3 |
1.2074 |
2.2401 |
| 2.4409 |
2.8126 |
2.8787 |
3.4911 |
2.3009 |
3.0782 |
2.8248 |
3.8829 |
2.2282 |
3.8961 |
3.5031 |
| C4 |
1.5323 |
2.3879 |
2.4409 |
|
1.5327 |
2.4576 |
1.4608 |
3.2271 |
1.0929 |
2.1571 |
2.1324 |
2.6960 |
2.0647 |
2.0639 |
| C5 |
2.5212 |
3.7199 |
2.8126 |
1.5327 |
|
1.4105 |
2.4530 |
4.4067 |
2.1356 |
1.0969 |
1.0884 |
1.9388 |
3.3494 |
2.7297 |
| O6 |
2.9618 |
4.2086 |
2.8787 |
2.4576 |
1.4105 |
| 3.7150 |
4.7324 |
2.6682 |
2.0804 |
2.0243 |
0.9629 |
4.4920 |
4.0587 |
| N7 |
2.5066 |
2.8870 |
3.4911 |
1.4608 |
2.4530 |
3.7150 |
| 3.7786 |
2.0774 |
2.7056 |
2.6298 |
4.0252 |
1.0108 |
1.0126 |
| H8 |
1.8885 |
0.9675 |
2.3009 |
3.2271 |
4.4067 |
4.7324 |
3.7786 |
| 3.5136 |
4.6041 |
5.2917 |
4.2845 |
3.5560 |
3.9312 |
| H9 |
2.1190 |
2.6420 |
3.0782 |
1.0929 |
2.1356 |
2.6682 |
2.0774 |
3.5136 |
| 3.0431 |
2.4450 |
3.0419 |
2.3632 |
2.9404 |
| H10 |
2.7924 |
4.0270 |
2.8248 |
2.1571 |
1.0969 |
2.0804 |
2.7056 |
4.6041 |
3.0431 |
| 1.7636 |
2.2887 |
3.6650 |
2.5586 |
| H11 |
3.4473 |
4.5072 |
3.8829 |
2.1324 |
1.0884 |
2.0243 |
2.6298 |
5.2917 |
2.4450 |
1.7636 |
| 2.8183 |
3.5386 |
3.0152 |
| H12 |
2.6661 |
3.9392 |
2.2282 |
2.6960 |
1.9388 |
0.9629 |
4.0252 |
4.2845 |
3.0419 |
2.2887 |
2.8183 |
| 4.7398 |
4.2468 |
| H13 |
2.7715 |
2.6536 |
3.8961 |
2.0647 |
3.3494 |
4.4920 |
1.0108 |
3.5560 |
2.3632 |
3.6650 |
3.5386 |
4.7398 |
| 1.6366 |
| H14 |
2.7376 |
3.1824 |
3.5031 |
2.0639 |
2.7297 |
4.0587 |
1.0126 |
3.9312 |
2.9404 |
2.5586 |
3.0152 |
4.2468 |
1.6366 |
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Maximum atom distance is 5.2917Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.687 |
|
C1 |
C4 |
N7 |
113.725 |
|
O2 |
C1 |
O3 |
122.499 |
|
O2 |
C1 |
C4 |
111.926 |
|
O3 |
C1 |
C4 |
125.573 |
|
C4 |
C5 |
O6 |
113.168 |
|
C5 |
C4 |
N7 |
110.031 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
108.282 |
|
C1 |
C4 |
H9 |
106.442 |
|
C4 |
C5 |
H10 |
109.105 |
|
C4 |
C5 |
H11 |
107.680 |
|
C4 |
N7 |
H13 |
112.026 |
|
C4 |
N7 |
H14 |
111.833 |
|
C5 |
C4 |
H9 |
107.670 |
|
C5 |
O6 |
H12 |
108.068 |
|
O6 |
C5 |
H10 |
111.533 |
|
O6 |
C5 |
H11 |
107.507 |
|
N7 |
C4 |
H9 |
108.014 |
|
H10 |
C5 |
H11 |
107.615 |
|
H13 |
N7 |
H14 |
107.967 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.