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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/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7805 |
-0.5440 |
0.0043 |
|
-0.7797 |
0.5449 |
0.0173 |
| O2 |
2.0605 |
-0.3378 |
-0.3647 |
|
-2.0627 |
0.3451 |
-0.3447 |
| O3 |
0.4035 |
-1.5616 |
0.5474 |
|
-0.3973 |
1.5547 |
0.5709 |
| C4 |
-0.0894 |
0.6711 |
-0.3092 |
|
0.0862 |
-0.6671 |
-0.3187 |
| C5 |
-1.5141 |
0.4454 |
0.1941 |
|
1.5149 |
-0.4497 |
0.1768 |
| O6 |
-2.1149 |
-0.6903 |
-0.3868 |
|
2.1129 |
0.6927 |
-0.3935 |
| N7 |
0.4395 |
1.9193 |
0.2275 |
|
-0.4403 |
-1.9216 |
0.2055 |
| H8 |
2.5563 |
-1.1336 |
-0.1317 |
|
-2.5557 |
1.1383 |
-0.0975 |
| H9 |
-0.1273 |
0.7570 |
-1.3984 |
|
0.1158 |
-0.7387 |
-1.4091 |
| H10 |
-1.4997 |
0.3900 |
1.2899 |
|
1.5088 |
-0.4088 |
1.2733 |
| H11 |
-2.1056 |
1.3152 |
-0.0862 |
|
2.1032 |
-1.3165 |
-0.1194 |
| H12 |
-1.6640 |
-1.4565 |
-0.0191 |
|
1.6657 |
1.4546 |
-0.0124 |
| H13 |
1.3419 |
2.1277 |
-0.1787 |
|
-1.3460 |
-2.1235 |
-0.1967 |
| H14 |
0.5674 |
1.8476 |
1.2299 |
|
-0.5606 |
-1.8630 |
1.2096 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3480 |
1.2135 |
1.5270 |
2.5060 |
2.9253 |
2.4969 |
1.8760 |
2.1176 |
2.7793 |
3.4343 |
2.6093 |
2.7362 |
2.6958 |
| O2 |
1.3480 |
| 2.2528 |
2.3755 |
3.7018 |
4.1903 |
2.8413 |
0.9661 |
2.6559 |
3.9928 |
4.4907 |
3.9042 |
2.5749 |
3.0900 |
| O3 |
1.2135 |
2.2528 |
| 2.4416 |
2.7981 |
2.8238 |
3.4958 |
2.2976 |
3.0730 |
2.8252 |
3.8694 |
2.1462 |
3.8754 |
3.4807 |
| C4 |
1.5270 |
2.3755 |
2.4416 |
|
1.5277 |
2.4417 |
1.4581 |
3.2075 |
1.0932 |
2.1506 |
2.1283 |
2.6627 |
2.0463 |
2.0456 |
| C5 |
2.5060 |
3.7018 |
2.7981 |
1.5277 |
|
1.4100 |
2.4475 |
4.3780 |
2.1345 |
1.0973 |
1.0886 |
1.9196 |
3.3356 |
2.7151 |
| O6 |
2.9253 |
4.1903 |
2.8238 |
2.4417 |
1.4100 |
| 3.7031 |
4.6991 |
2.6587 |
2.0873 |
2.0278 |
0.9621 |
4.4647 |
4.0311 |
| N7 |
2.4969 |
2.8413 |
3.4958 |
1.4581 |
2.4475 |
3.7031 |
| 3.7323 |
2.0774 |
2.6885 |
2.6346 |
3.9852 |
1.0113 |
1.0130 |
| H8 |
1.8760 |
0.9661 |
2.2976 |
3.2075 |
4.3780 |
4.6991 |
3.7323 |
| 3.5186 |
4.5599 |
5.2661 |
4.2341 |
3.4804 |
3.8337 |
| H9 |
2.1176 |
2.6559 |
3.0730 |
1.0932 |
2.1345 |
2.6587 |
2.0774 |
3.5186 |
| 3.0406 |
2.4386 |
3.0271 |
2.3505 |
2.9291 |
| H10 |
2.7793 |
3.9928 |
2.8252 |
2.1506 |
1.0973 |
2.0873 |
2.6885 |
4.5599 |
3.0406 |
| 1.7654 |
2.2693 |
3.6402 |
2.5301 |
| H11 |
3.4343 |
4.4907 |
3.8694 |
2.1283 |
1.0886 |
2.0278 |
2.6346 |
5.2661 |
2.4386 |
1.7654 |
| 2.8074 |
3.5432 |
3.0267 |
| H12 |
2.6093 |
3.9042 |
2.1462 |
2.6627 |
1.9196 |
0.9621 |
3.9852 |
4.2341 |
3.0271 |
2.2693 |
2.8074 |
| 4.6805 |
4.1781 |
| H13 |
2.7362 |
2.5749 |
3.8754 |
2.0463 |
3.3356 |
4.4647 |
1.0113 |
3.4804 |
2.3505 |
3.6402 |
3.5432 |
4.6805 |
| 1.6317 |
| H14 |
2.6958 |
3.0900 |
3.4807 |
2.0456 |
2.7151 |
4.0311 |
1.0130 |
3.8337 |
2.9291 |
2.5301 |
3.0267 |
4.1781 |
1.6317 |
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Maximum atom distance is 5.2661Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.244 |
|
C1 |
C4 |
N7 |
113.517 |
|
O2 |
C1 |
O3 |
123.081 |
|
O2 |
C1 |
C4 |
111.285 |
|
O3 |
C1 |
C4 |
125.606 |
|
C4 |
C5 |
O6 |
112.376 |
|
C5 |
C4 |
N7 |
110.092 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.172 |
|
C1 |
C4 |
H9 |
106.670 |
|
C4 |
C5 |
H10 |
108.918 |
|
C4 |
C5 |
H11 |
107.687 |
|
C4 |
N7 |
H13 |
110.622 |
|
C4 |
N7 |
H14 |
110.454 |
|
C5 |
C4 |
H9 |
107.910 |
|
C5 |
O6 |
H12 |
106.514 |
|
O6 |
C5 |
H10 |
112.108 |
|
O6 |
C5 |
H11 |
107.814 |
|
N7 |
C4 |
H9 |
108.183 |
|
H10 |
C5 |
H11 |
107.733 |
|
H13 |
N7 |
H14 |
107.422 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.