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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/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7897 |
-0.5532 |
0.0125 |
|
-0.7894 |
-0.5536 |
-0.0133 |
| O2 |
2.1065 |
-0.3815 |
-0.3700 |
|
-2.1031 |
-0.3879 |
0.3821 |
| O3 |
0.3892 |
-1.5900 |
0.5684 |
|
-0.3928 |
-1.5827 |
-0.5859 |
| C4 |
-0.0822 |
0.6867 |
-0.3111 |
|
0.0843 |
0.6827 |
0.3193 |
| C5 |
-1.5339 |
0.4667 |
0.1906 |
|
1.5320 |
0.4703 |
-0.1970 |
| O6 |
-2.1663 |
-0.6955 |
-0.3929 |
|
2.1698 |
-0.6989 |
0.3662 |
| N7 |
0.4682 |
1.9563 |
0.2263 |
|
-0.4713 |
1.9588 |
-0.1970 |
| H8 |
2.6728 |
-1.1584 |
-0.1700 |
|
-2.6706 |
-1.1626 |
0.1766 |
| H9 |
-0.1175 |
0.7659 |
-1.4050 |
|
0.1284 |
0.7476 |
1.4139 |
| H10 |
-1.5317 |
0.4146 |
1.2932 |
|
1.5209 |
0.4326 |
-1.3001 |
| H11 |
-2.1141 |
1.3451 |
-0.0989 |
|
2.1140 |
1.3453 |
0.0993 |
| H12 |
-1.7792 |
-1.5236 |
-0.0474 |
|
1.7805 |
-1.5227 |
0.0131 |
| H13 |
1.3550 |
2.2294 |
-0.1956 |
|
-1.3548 |
2.2256 |
0.2356 |
| H14 |
0.5604 |
1.9671 |
1.2432 |
|
-0.5718 |
1.9827 |
-1.2129 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3820 |
1.2427 |
1.5500 |
2.5438 |
2.9870 |
2.5391 |
1.9864 |
2.1383 |
2.8223 |
3.4710 |
2.7467 |
2.8470 |
2.8141 |
| O2 |
1.3820 |
| 2.3000 |
2.4362 |
3.7797 |
4.2843 |
2.9163 |
0.9820 |
2.7081 |
4.0788 |
4.5681 |
4.0629 |
2.7224 |
3.2417 |
| O3 |
1.2427 |
2.3000 |
| 2.4858 |
2.8410 |
2.8731 |
3.5637 |
2.4385 |
3.1147 |
2.8694 |
3.9149 |
2.2552 |
4.0129 |
3.6246 |
| C4 |
1.5500 |
2.4362 |
2.4858 |
|
1.5516 |
2.5021 |
1.4845 |
3.3188 |
1.0974 |
2.1792 |
2.1464 |
2.7991 |
2.1115 |
2.1138 |
| C5 |
2.5438 |
3.7797 |
2.8410 |
1.5516 |
|
1.4461 |
2.4958 |
4.5241 |
2.1545 |
1.1038 |
1.0918 |
2.0194 |
3.4061 |
2.7831 |
| O6 |
2.9870 |
4.2843 |
2.8731 |
2.5021 |
1.4461 |
| 3.7890 |
4.8663 |
2.7125 |
2.1161 |
2.0623 |
0.9772 |
4.5818 |
4.1475 |
| N7 |
2.5391 |
2.9163 |
3.5637 |
1.4845 |
2.4958 |
3.7890 |
| 3.8365 |
2.1027 |
2.7414 |
2.6736 |
4.1516 |
1.0192 |
1.0212 |
| H8 |
1.9864 |
0.9820 |
2.4385 |
3.3188 |
4.5241 |
4.8663 |
3.8365 |
| 3.6075 |
4.7216 |
5.4025 |
4.4687 |
3.6352 |
4.0285 |
| H9 |
2.1383 |
2.7081 |
3.1147 |
1.0974 |
2.1545 |
2.7125 |
2.1027 |
3.6075 |
| 3.0666 |
2.4552 |
3.1379 |
2.4027 |
2.9860 |
| H10 |
2.8223 |
4.0788 |
2.8694 |
2.1792 |
1.1038 |
2.1161 |
2.7414 |
4.7216 |
3.0666 |
| 1.7729 |
2.3696 |
3.7206 |
2.6057 |
| H11 |
3.4710 |
4.5681 |
3.9149 |
2.1464 |
1.0918 |
2.0623 |
2.6736 |
5.4025 |
2.4552 |
1.7729 |
| 2.8886 |
3.5813 |
3.0564 |
| H12 |
2.7467 |
4.0629 |
2.2552 |
2.7991 |
2.0194 |
0.9772 |
4.1516 |
4.4687 |
3.1379 |
2.3696 |
2.8886 |
| 4.8918 |
4.3960 |
| H13 |
2.8470 |
2.7224 |
4.0129 |
2.1115 |
3.4061 |
4.5818 |
1.0192 |
3.6352 |
2.4027 |
3.7206 |
3.5813 |
4.8918 |
| 1.6644 |
| H14 |
2.8141 |
3.2417 |
3.6246 |
2.1138 |
2.7831 |
4.1475 |
1.0212 |
4.0285 |
2.9860 |
2.6057 |
3.0564 |
4.3960 |
1.6644 |
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Maximum atom distance is 5.4025Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.201 |
|
C1 |
C4 |
N7 |
113.580 |
|
O2 |
C1 |
O3 |
122.314 |
|
O2 |
C1 |
C4 |
112.258 |
|
O3 |
C1 |
C4 |
125.420 |
|
C4 |
C5 |
O6 |
113.118 |
|
C5 |
C4 |
N7 |
110.560 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
113.254 |
|
C1 |
C4 |
H9 |
106.493 |
|
C4 |
C5 |
H10 |
109.135 |
|
C4 |
C5 |
H11 |
107.297 |
|
C4 |
N7 |
H13 |
113.696 |
|
C4 |
N7 |
H14 |
113.766 |
|
C5 |
C4 |
H9 |
107.607 |
|
C5 |
O6 |
H12 |
111.418 |
|
O6 |
C5 |
H10 |
111.472 |
|
O6 |
C5 |
H11 |
107.889 |
|
N7 |
C4 |
H9 |
108.125 |
|
H10 |
C5 |
H11 |
107.695 |
|
H13 |
N7 |
H14 |
109.318 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.