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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
HF/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8304 |
-0.5119 |
0.0217 |
|
-0.8283 |
-0.5154 |
-0.0220 |
| O2 |
2.0793 |
-0.2905 |
-0.4069 |
|
-2.0744 |
-0.3059 |
0.4203 |
| O3 |
0.5257 |
-1.5290 |
0.5896 |
|
-0.5238 |
-1.5229 |
-0.6070 |
| C4 |
-0.1160 |
0.6604 |
-0.3012 |
|
0.1156 |
0.6565 |
0.3096 |
| C5 |
-1.5487 |
0.3816 |
0.1957 |
|
1.5452 |
0.3915 |
-0.2034 |
| O6 |
-2.1307 |
-0.7497 |
-0.4032 |
|
2.1374 |
-0.7455 |
0.3743 |
| N7 |
0.3531 |
1.9390 |
0.2323 |
|
-0.3638 |
1.9405 |
-0.2014 |
| H8 |
2.6117 |
-1.0531 |
-0.1865 |
|
-2.6053 |
-1.0678 |
0.1935 |
| H9 |
-0.1465 |
0.7364 |
-1.3875 |
|
0.1550 |
0.7172 |
1.3966 |
| H10 |
-1.5564 |
0.3034 |
1.2881 |
|
1.5440 |
0.3290 |
-1.2967 |
| H11 |
-2.1586 |
1.2374 |
-0.0804 |
|
2.1536 |
1.2461 |
0.0799 |
| H12 |
-1.7170 |
-1.5314 |
-0.0523 |
|
1.7243 |
-1.5241 |
0.0157 |
| H13 |
1.2338 |
2.2058 |
-0.1725 |
|
-1.2422 |
2.1973 |
0.2146 |
| H14 |
0.4722 |
1.9019 |
1.2314 |
|
-0.4913 |
1.9172 |
-1.1999 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3388 |
1.2041 |
1.5409 |
2.5473 |
3.0008 |
2.5059 |
1.8733 |
2.1210 |
2.8223 |
3.4648 |
2.7448 |
2.7543 |
2.7237 |
| O2 |
1.3388 |
| 2.2227 |
2.3948 |
3.7386 |
4.2350 |
2.8912 |
0.9558 |
2.6401 |
4.0551 |
4.5167 |
4.0097 |
2.6460 |
3.1739 |
| O3 |
1.2041 |
2.2227 |
| 2.4492 |
2.8476 |
2.9409 |
3.4907 |
2.2760 |
3.0811 |
2.8602 |
3.9125 |
2.3327 |
3.8770 |
3.4909 |
| C4 |
1.5409 |
2.3948 |
2.4492 |
|
1.5418 |
2.4612 |
1.4627 |
3.2233 |
1.0894 |
2.1743 |
2.1340 |
2.7256 |
2.0559 |
2.0582 |
| C5 |
2.5473 |
3.7386 |
2.8476 |
1.5418 |
|
1.4061 |
2.4584 |
4.4174 |
2.1444 |
1.0951 |
1.0866 |
1.9364 |
3.3474 |
2.7328 |
| O6 |
3.0008 |
4.2350 |
2.9409 |
2.4612 |
1.4061 |
| 3.7151 |
4.7570 |
2.6673 |
2.0734 |
2.0134 |
0.9515 |
4.4841 |
4.0593 |
| N7 |
2.5059 |
2.8912 |
3.4907 |
1.4627 |
2.4584 |
3.7151 |
| 3.7722 |
2.0783 |
2.7270 |
2.6265 |
4.0510 |
1.0053 |
1.0069 |
| H8 |
1.8733 |
0.9558 |
2.2760 |
3.2233 |
4.4174 |
4.7570 |
3.7722 |
| 3.5004 |
4.6247 |
5.2928 |
4.3571 |
3.5383 |
3.9141 |
| H9 |
2.1210 |
2.6401 |
3.0811 |
1.0894 |
2.1444 |
2.6673 |
2.0783 |
3.5004 |
| 3.0551 |
2.4511 |
3.0647 |
2.3537 |
2.9325 |
| H10 |
2.8223 |
4.0551 |
2.8602 |
2.1743 |
1.0951 |
2.0734 |
2.7270 |
4.6247 |
3.0551 |
| 1.7629 |
2.2779 |
3.6793 |
2.5834 |
| H11 |
3.4648 |
4.5167 |
3.9125 |
2.1340 |
1.0866 |
2.0134 |
2.6265 |
5.2928 |
2.4511 |
1.7629 |
| 2.8040 |
3.5291 |
3.0139 |
| H12 |
2.7448 |
4.0097 |
2.3327 |
2.7256 |
1.9364 |
0.9515 |
4.0510 |
4.3571 |
3.0647 |
2.2779 |
2.8040 |
| 4.7632 |
4.2695 |
| H13 |
2.7543 |
2.6460 |
3.8770 |
2.0559 |
3.3474 |
4.4841 |
1.0053 |
3.5383 |
2.3537 |
3.6793 |
3.5291 |
4.7632 |
| 1.6258 |
| H14 |
2.7237 |
3.1739 |
3.4909 |
2.0582 |
2.7328 |
4.0593 |
1.0069 |
3.9141 |
2.9325 |
2.5834 |
3.0139 |
4.2695 |
1.6258 |
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Maximum atom distance is 5.2928Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
111.447 |
|
C1 |
C4 |
N7 |
113.058 |
|
O2 |
C1 |
O3 |
121.786 |
|
O2 |
C1 |
C4 |
112.337 |
|
O3 |
C1 |
C4 |
125.877 |
|
C4 |
C5 |
O6 |
113.128 |
|
C5 |
C4 |
N7 |
109.788 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
108.290 |
|
C1 |
C4 |
H9 |
106.214 |
|
C4 |
C5 |
H10 |
109.934 |
|
C4 |
C5 |
H11 |
107.292 |
|
C4 |
N7 |
H13 |
111.473 |
|
C4 |
N7 |
H14 |
111.568 |
|
C5 |
C4 |
H9 |
107.941 |
|
C5 |
O6 |
H12 |
108.904 |
|
O6 |
C5 |
H10 |
111.372 |
|
O6 |
C5 |
H11 |
107.044 |
|
N7 |
C4 |
H9 |
108.154 |
|
H10 |
C5 |
H11 |
107.807 |
|
H13 |
N7 |
H14 |
107.799 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.