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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
CCD/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7919 |
-0.5275 |
0.0169 |
|
-0.7914 |
0.5277 |
0.0298 |
| O2 |
2.0533 |
-0.3280 |
-0.3905 |
|
-2.0561 |
0.3342 |
-0.3702 |
| O3 |
0.4376 |
-1.5306 |
0.5784 |
|
-0.4320 |
1.5234 |
0.6013 |
| C4 |
-0.0964 |
0.6660 |
-0.3077 |
|
0.0936 |
-0.6621 |
-0.3169 |
| C5 |
-1.5140 |
0.4164 |
0.1922 |
|
1.5152 |
-0.4196 |
0.1751 |
| O6 |
-2.1021 |
-0.7140 |
-0.3984 |
|
2.0994 |
0.7178 |
-0.4057 |
| N7 |
0.4016 |
1.9233 |
0.2293 |
|
-0.4011 |
-1.9258 |
0.2079 |
| H8 |
2.5519 |
-1.1166 |
-0.1554 |
|
-2.5522 |
1.1200 |
-0.1212 |
| H9 |
-0.1299 |
0.7457 |
-1.3955 |
|
0.1185 |
-0.7280 |
-1.4059 |
| H10 |
-1.4994 |
0.3449 |
1.2852 |
|
1.5092 |
-0.3620 |
1.2690 |
| H11 |
-2.1157 |
1.2810 |
-0.0764 |
|
2.1142 |
-1.2811 |
-0.1092 |
| H12 |
-1.6369 |
-1.4773 |
-0.0548 |
|
1.6374 |
1.4770 |
-0.0488 |
| H13 |
1.3022 |
2.1493 |
-0.1639 |
|
-1.3049 |
-2.1463 |
-0.1810 |
| H14 |
0.5176 |
1.8618 |
1.2308 |
|
-0.5092 |
-1.8770 |
1.2111 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3405 |
1.2030 |
1.5228 |
2.4977 |
2.9295 |
2.4907 |
1.8640 |
2.1132 |
2.7604 |
3.4254 |
2.6089 |
2.7310 |
2.6940 |
| O2 |
1.3405 |
| 2.2351 |
2.3699 |
3.6904 |
4.1732 |
2.8602 |
0.9621 |
2.6324 |
3.9853 |
4.4797 |
3.8795 |
2.5986 |
3.1277 |
| O3 |
1.2030 |
2.2351 |
| 2.4281 |
2.7836 |
2.8410 |
3.4717 |
2.2760 |
3.0660 |
2.7873 |
3.8540 |
2.1696 |
3.8523 |
3.4555 |
| C4 |
1.5228 |
2.3699 |
2.4281 |
|
1.5237 |
2.4362 |
1.4550 |
3.1960 |
1.0913 |
2.1468 |
2.1235 |
2.6516 |
2.0438 |
2.0430 |
| C5 |
2.4977 |
3.6904 |
2.7836 |
1.5237 |
|
1.4044 |
2.4376 |
4.3591 |
2.1319 |
1.0954 |
1.0871 |
1.9137 |
3.3258 |
2.7010 |
| O6 |
2.9295 |
4.1732 |
2.8410 |
2.4362 |
1.4044 |
| 3.6902 |
4.6776 |
2.6484 |
2.0782 |
2.0208 |
0.9577 |
4.4545 |
4.0189 |
| N7 |
2.4907 |
2.8602 |
3.4717 |
1.4550 |
2.4376 |
3.6902 |
| 3.7434 |
2.0759 |
2.6871 |
2.6159 |
3.9750 |
1.0084 |
1.0101 |
| H8 |
1.8640 |
0.9621 |
2.2760 |
3.1960 |
4.3591 |
4.6776 |
3.7434 |
| 3.4926 |
4.5414 |
5.2479 |
4.2054 |
3.4969 |
3.8640 |
| H9 |
2.1132 |
2.6324 |
3.0660 |
1.0913 |
2.1319 |
2.6484 |
2.0759 |
3.4926 |
| 3.0369 |
2.4433 |
3.0017 |
2.3533 |
2.9262 |
| H10 |
2.7604 |
3.9853 |
2.7873 |
2.1468 |
1.0954 |
2.0782 |
2.6871 |
4.5414 |
3.0369 |
| 1.7635 |
2.2660 |
3.6339 |
2.5243 |
| H11 |
3.4254 |
4.4797 |
3.8540 |
2.1235 |
1.0871 |
2.0208 |
2.6159 |
5.2479 |
2.4433 |
1.7635 |
| 2.7996 |
3.5276 |
2.9967 |
| H12 |
2.6089 |
3.8795 |
2.1696 |
2.6516 |
1.9137 |
0.9577 |
3.9750 |
4.2054 |
3.0017 |
2.2660 |
2.7996 |
| 4.6693 |
4.1766 |
| H13 |
2.7310 |
2.5986 |
3.8523 |
2.0438 |
3.3258 |
4.4545 |
1.0084 |
3.4969 |
2.3533 |
3.6339 |
3.5276 |
4.6693 |
| 1.6259 |
| H14 |
2.6940 |
3.1277 |
3.4555 |
2.0430 |
2.7010 |
4.0189 |
1.0101 |
3.8640 |
2.9262 |
2.5243 |
2.9967 |
4.1766 |
1.6259 |
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Maximum atom distance is 5.2479Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.143 |
|
C1 |
C4 |
N7 |
113.512 |
|
O2 |
C1 |
O3 |
122.892 |
|
O2 |
C1 |
C4 |
111.565 |
|
O3 |
C1 |
C4 |
125.540 |
|
C4 |
C5 |
O6 |
112.547 |
|
C5 |
C4 |
N7 |
109.812 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.944 |
|
C1 |
C4 |
H9 |
106.715 |
|
C4 |
C5 |
H10 |
109.006 |
|
C4 |
C5 |
H11 |
107.670 |
|
C4 |
N7 |
H13 |
110.825 |
|
C4 |
N7 |
H14 |
110.642 |
|
C5 |
C4 |
H9 |
108.087 |
|
C5 |
O6 |
H12 |
106.691 |
|
O6 |
C5 |
H10 |
111.881 |
|
O6 |
C5 |
H11 |
107.726 |
|
N7 |
C4 |
H9 |
108.377 |
|
H10 |
C5 |
H11 |
107.808 |
|
H13 |
N7 |
H14 |
107.318 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.