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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7754 |
-0.5372 |
0.0036 |
|
-0.7747 |
-0.5382 |
-0.0046 |
| O2 |
2.0480 |
-0.3367 |
-0.3524 |
|
-2.0446 |
-0.3444 |
0.3645 |
| O3 |
0.4029 |
-1.5505 |
0.5339 |
|
-0.4052 |
-1.5436 |
-0.5517 |
| C4 |
-0.0914 |
0.6687 |
-0.3110 |
|
0.0931 |
0.6645 |
0.3194 |
| C5 |
-1.5087 |
0.4438 |
0.1906 |
|
1.5065 |
0.4485 |
-0.1969 |
| O6 |
-2.0939 |
-0.6946 |
-0.3768 |
|
2.0979 |
-0.6967 |
0.3502 |
| N7 |
0.4341 |
1.9094 |
0.2235 |
|
-0.4384 |
1.9117 |
-0.1939 |
| H8 |
2.5448 |
-1.1300 |
-0.1223 |
|
-2.5422 |
-1.1351 |
0.1276 |
| H9 |
-0.1267 |
0.7532 |
-1.3960 |
|
0.1371 |
0.7343 |
1.4050 |
| H10 |
-1.5021 |
0.3933 |
1.2821 |
|
1.4910 |
0.4129 |
-1.2889 |
| H11 |
-2.1041 |
1.3022 |
-0.0995 |
|
2.1031 |
1.3037 |
0.1001 |
| H12 |
-1.6465 |
-1.4581 |
-0.0065 |
|
1.6484 |
-1.4557 |
-0.0268 |
| H13 |
1.3301 |
2.1273 |
-0.1820 |
|
-1.3313 |
2.1227 |
0.2219 |
| H14 |
0.5579 |
1.8487 |
1.2228 |
|
-0.5704 |
1.8644 |
-1.1929 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3366 |
1.2028 |
1.5180 |
2.4928 |
2.8987 |
2.4801 |
1.8703 |
2.1066 |
2.7726 |
3.4184 |
2.5911 |
2.7279 |
2.6882 |
| O2 |
1.3366 |
| 2.2283 |
2.3643 |
3.6816 |
4.1575 |
2.8252 |
0.9638 |
2.6469 |
3.9759 |
4.4710 |
3.8765 |
2.5721 |
3.0786 |
| O3 |
1.2028 |
2.2283 |
| 2.4255 |
2.7837 |
2.7922 |
3.4740 |
2.2792 |
3.0516 |
2.8226 |
3.8502 |
2.1215 |
3.8599 |
3.4718 |
| C4 |
1.5180 |
2.3643 |
2.4255 |
|
1.5201 |
2.4234 |
1.4496 |
3.1969 |
1.0888 |
2.1457 |
2.1206 |
2.6522 |
2.0408 |
2.0413 |
| C5 |
2.4928 |
3.6816 |
2.7837 |
1.5201 |
|
1.4001 |
2.4338 |
4.3594 |
2.1267 |
1.0927 |
1.0843 |
1.9170 |
3.3214 |
2.7037 |
| O6 |
2.8987 |
4.1575 |
2.7922 |
2.4234 |
1.4001 |
| 3.6786 |
4.6660 |
2.6467 |
2.0703 |
2.0160 |
0.9593 |
4.4412 |
4.0074 |
| N7 |
2.4801 |
2.8252 |
3.4740 |
1.4496 |
2.4338 |
3.6786 |
| 3.7165 |
2.0674 |
2.6773 |
2.6297 |
3.9651 |
1.0073 |
1.0088 |
| H8 |
1.8703 |
0.9638 |
2.2792 |
3.1969 |
4.3594 |
4.6660 |
3.7165 |
| 3.5079 |
4.5464 |
5.2467 |
4.2057 |
3.4769 |
3.8248 |
| H9 |
2.1066 |
2.6469 |
3.0516 |
1.0888 |
2.1267 |
2.6467 |
2.0674 |
3.5079 |
| 3.0321 |
2.4274 |
3.0217 |
2.3418 |
2.9201 |
| H10 |
2.7726 |
3.9759 |
2.8226 |
2.1457 |
1.0927 |
2.0703 |
2.6773 |
4.5464 |
3.0321 |
| 1.7599 |
2.2604 |
3.6292 |
2.5230 |
| H11 |
3.4184 |
4.4710 |
3.8502 |
2.1206 |
1.0843 |
2.0160 |
2.6297 |
5.2467 |
2.4274 |
1.7599 |
| 2.7995 |
3.5328 |
3.0222 |
| H12 |
2.5911 |
3.8765 |
2.1215 |
2.6522 |
1.9170 |
0.9593 |
3.9651 |
4.2057 |
3.0217 |
2.2604 |
2.7995 |
| 4.6633 |
4.1601 |
| H13 |
2.7279 |
2.5721 |
3.8599 |
2.0408 |
3.3214 |
4.4412 |
1.0073 |
3.4769 |
2.3418 |
3.6292 |
3.5328 |
4.6633 |
| 1.6271 |
| H14 |
2.6882 |
3.0786 |
3.4718 |
2.0413 |
2.7037 |
4.0074 |
1.0088 |
3.8248 |
2.9201 |
2.5230 |
3.0222 |
4.1601 |
1.6271 |
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Maximum atom distance is 5.2467Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.271 |
|
C1 |
C4 |
N7 |
113.359 |
|
O2 |
C1 |
O3 |
122.592 |
|
O2 |
C1 |
C4 |
111.674 |
|
O3 |
C1 |
C4 |
125.714 |
|
C4 |
C5 |
O6 |
112.103 |
|
C5 |
C4 |
N7 |
110.056 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.677 |
|
C1 |
C4 |
H9 |
106.660 |
|
C4 |
C5 |
H10 |
109.320 |
|
C4 |
C5 |
H11 |
107.850 |
|
C4 |
N7 |
H13 |
111.048 |
|
C4 |
N7 |
H14 |
110.994 |
|
C5 |
C4 |
H9 |
108.067 |
|
C5 |
O6 |
H12 |
107.200 |
|
O6 |
C5 |
H10 |
111.706 |
|
O6 |
C5 |
H11 |
107.800 |
|
N7 |
C4 |
H9 |
108.221 |
|
H10 |
C5 |
H11 |
107.887 |
|
H13 |
N7 |
H14 |
107.614 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.