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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
MP2=FULL/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7731 |
-0.5502 |
0.0026 |
|
0.7730 |
-0.5501 |
-0.0112 |
| O2 |
2.0553 |
-0.3444 |
-0.3652 |
|
2.0523 |
-0.3391 |
-0.3864 |
| O3 |
0.3827 |
-1.5670 |
0.5469 |
|
0.3870 |
-1.5743 |
0.5222 |
| C4 |
-0.0837 |
0.6747 |
-0.3101 |
|
-0.0861 |
0.6789 |
-0.3001 |
| C5 |
-1.5068 |
0.4494 |
0.1977 |
|
-1.5051 |
0.4465 |
0.2160 |
| O6 |
-2.1125 |
-0.6770 |
-0.3909 |
|
-2.1156 |
-0.6718 |
-0.3832 |
| N7 |
0.4511 |
1.9191 |
0.2287 |
|
0.4530 |
1.9158 |
0.2514 |
| H8 |
2.5326 |
-1.1545 |
-0.1215 |
|
2.5315 |
-1.1525 |
-0.1577 |
| H9 |
-0.1249 |
0.7643 |
-1.4098 |
|
-0.1362 |
0.7836 |
-1.3981 |
| H10 |
-1.4803 |
0.3849 |
1.3045 |
|
-1.4697 |
0.3668 |
1.3215 |
| H11 |
-2.1028 |
1.3328 |
-0.0728 |
|
-2.1033 |
1.3335 |
-0.0375 |
| H12 |
-1.6356 |
-1.4346 |
-0.0279 |
|
-1.6358 |
-1.4342 |
-0.0344 |
| H13 |
1.3660 |
2.1101 |
-0.1768 |
|
1.3646 |
2.1125 |
-0.1587 |
| H14 |
0.5881 |
1.8263 |
1.2355 |
|
0.5980 |
1.8092 |
1.2557 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3497 |
1.2176 |
1.5271 |
2.4970 |
2.9150 |
2.5004 |
1.8645 |
2.1282 |
2.7653 |
3.4383 |
2.5661 |
2.7315 |
2.6836 |
| O2 |
1.3497 |
| 2.2637 |
2.3700 |
3.6926 |
4.1811 |
2.8372 |
0.9713 |
2.6597 |
3.9774 |
4.4932 |
3.8633 |
2.5564 |
3.0703 |
| O3 |
1.2176 |
2.2637 |
| 2.4448 |
2.7853 |
2.8102 |
3.5012 |
2.2889 |
3.0857 |
2.8025 |
3.8692 |
2.1027 |
3.8745 |
3.4685 |
| C4 |
1.5271 |
2.3700 |
2.4448 |
|
1.5277 |
2.4392 |
1.4577 |
3.1979 |
1.1042 |
2.1544 |
2.1369 |
2.6339 |
2.0444 |
2.0411 |
| C5 |
2.4970 |
3.6926 |
2.7853 |
1.5277 |
|
1.4079 |
2.4483 |
4.3578 |
2.1431 |
1.1090 |
1.0995 |
1.9018 |
3.3393 |
2.7132 |
| O6 |
2.9150 |
4.1811 |
2.8102 |
2.4392 |
1.4079 |
| 3.7008 |
4.6773 |
2.6582 |
2.0980 |
2.0349 |
0.9660 |
4.4625 |
4.0255 |
| N7 |
2.5004 |
2.8372 |
3.5012 |
1.4577 |
2.4483 |
3.7008 |
| 3.7286 |
2.0857 |
2.6910 |
2.6376 |
3.9582 |
1.0188 |
1.0203 |
| H8 |
1.8645 |
0.9713 |
2.2889 |
3.1979 |
4.3578 |
4.6773 |
3.7286 |
| 3.5219 |
4.5283 |
5.2608 |
4.1786 |
3.4672 |
3.8089 |
| H9 |
2.1282 |
2.6597 |
3.0857 |
1.1042 |
2.1431 |
2.6582 |
2.0857 |
3.5219 |
| 3.0575 |
2.4542 |
3.0046 |
2.3568 |
2.9384 |
| H10 |
2.7653 |
3.9774 |
2.8025 |
2.1544 |
1.1090 |
2.0980 |
2.6910 |
4.5283 |
3.0575 |
| 1.7841 |
2.2604 |
3.6431 |
2.5220 |
| H11 |
3.4383 |
4.4932 |
3.8692 |
2.1369 |
1.0995 |
2.0349 |
2.6376 |
5.2608 |
2.4542 |
1.7841 |
| 2.8069 |
3.5564 |
3.0325 |
| H12 |
2.5661 |
3.8633 |
2.1027 |
2.6339 |
1.9018 |
0.9660 |
3.9582 |
4.1786 |
3.0046 |
2.2604 |
2.8069 |
| 4.6472 |
4.1442 |
| H13 |
2.7315 |
2.5564 |
3.8745 |
2.0444 |
3.3393 |
4.4625 |
1.0188 |
3.4672 |
2.3568 |
3.6431 |
3.5564 |
4.6472 |
| 1.6372 |
| H14 |
2.6836 |
3.0703 |
3.4685 |
2.0411 |
2.7132 |
4.0255 |
1.0203 |
3.8089 |
2.9384 |
2.5220 |
3.0325 |
4.1442 |
1.6372 |
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Maximum atom distance is 5.2608Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.650 |
|
C1 |
C4 |
N7 |
113.782 |
|
O2 |
C1 |
O3 |
123.624 |
|
O2 |
C1 |
C4 |
110.787 |
|
O3 |
C1 |
C4 |
125.552 |
|
C4 |
C5 |
O6 |
112.321 |
|
C5 |
C4 |
N7 |
110.169 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
105.736 |
|
C1 |
C4 |
H9 |
106.855 |
|
C4 |
C5 |
H10 |
108.546 |
|
C4 |
C5 |
H11 |
107.742 |
|
C4 |
N7 |
H13 |
110.023 |
|
C4 |
N7 |
H14 |
109.652 |
|
C5 |
C4 |
H9 |
107.954 |
|
C5 |
O6 |
H12 |
104.947 |
|
O6 |
C5 |
H10 |
112.395 |
|
O6 |
C5 |
H11 |
107.865 |
|
N7 |
C4 |
H9 |
108.212 |
|
H10 |
C5 |
H11 |
107.772 |
|
H13 |
N7 |
H14 |
106.810 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.