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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
MP3=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7749 |
-0.5428 |
0.0045 |
|
0.7749 |
-0.5427 |
-0.0091 |
| O2 |
2.0553 |
-0.3458 |
-0.3608 |
|
2.0524 |
-0.3406 |
-0.3820 |
| O3 |
0.3939 |
-1.5577 |
0.5447 |
|
0.3983 |
-1.5648 |
0.5205 |
| C4 |
-0.0882 |
0.6730 |
-0.3112 |
|
-0.0907 |
0.6771 |
-0.3014 |
| C5 |
-1.5107 |
0.4489 |
0.1932 |
|
-1.5091 |
0.4460 |
0.2114 |
| O6 |
-2.1060 |
-0.6906 |
-0.3850 |
|
-2.1090 |
-0.6857 |
-0.3772 |
| N7 |
0.4440 |
1.9195 |
0.2259 |
|
0.4457 |
1.9163 |
0.2481 |
| H8 |
2.5496 |
-1.1498 |
-0.1255 |
|
2.5485 |
-1.1477 |
-0.1616 |
| H9 |
-0.1263 |
0.7588 |
-1.4038 |
|
-0.1377 |
0.7776 |
-1.3924 |
| H10 |
-1.4981 |
0.3939 |
1.2927 |
|
-1.4876 |
0.3763 |
1.3099 |
| H11 |
-2.1064 |
1.3188 |
-0.0911 |
|
-2.1071 |
1.3196 |
-0.0563 |
| H12 |
-1.6489 |
-1.4595 |
-0.0138 |
|
-1.6490 |
-1.4594 |
-0.0201 |
| H13 |
1.3491 |
2.1303 |
-0.1829 |
|
1.3476 |
2.1328 |
-0.1652 |
| H14 |
0.5713 |
1.8492 |
1.2324 |
|
0.5812 |
1.8325 |
1.2526 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3460 |
1.2112 |
1.5240 |
2.4986 |
2.9108 |
2.4942 |
1.8801 |
2.1188 |
2.7755 |
3.4317 |
2.5915 |
2.7405 |
2.6965 |
| O2 |
1.3460 |
| 2.2470 |
2.3738 |
3.6953 |
4.1756 |
2.8411 |
0.9727 |
2.6585 |
3.9885 |
4.4904 |
3.8836 |
2.5810 |
3.0917 |
| O3 |
1.2112 |
2.2470 |
| 2.4373 |
2.7888 |
2.8045 |
3.4921 |
2.2940 |
3.0714 |
2.8192 |
3.8639 |
2.1201 |
3.8786 |
3.4801 |
| C4 |
1.5240 |
2.3738 |
2.4373 |
|
1.5259 |
2.4364 |
1.4579 |
3.2117 |
1.0966 |
2.1537 |
2.1304 |
2.6593 |
2.0509 |
2.0497 |
| C5 |
2.4986 |
3.6953 |
2.7888 |
1.5259 |
|
1.4096 |
2.4463 |
4.3753 |
2.1361 |
1.1009 |
1.0919 |
1.9245 |
3.3388 |
2.7159 |
| O6 |
2.9108 |
4.1756 |
2.8045 |
2.4364 |
1.4096 |
| 3.6997 |
4.6853 |
2.6567 |
2.0881 |
2.0308 |
0.9684 |
4.4650 |
4.0292 |
| N7 |
2.4942 |
2.8411 |
3.4921 |
1.4579 |
2.4463 |
3.6997 |
| 3.7387 |
2.0804 |
2.6901 |
2.6393 |
3.9818 |
1.0154 |
1.0170 |
| H8 |
1.8801 |
0.9727 |
2.2940 |
3.2117 |
4.3753 |
4.6853 |
3.7387 |
| 3.5266 |
4.5583 |
5.2700 |
4.2114 |
3.4934 |
3.8408 |
| H9 |
2.1188 |
2.6585 |
3.0714 |
1.0966 |
2.1361 |
2.6567 |
2.0804 |
3.5266 |
| 3.0472 |
2.4408 |
3.0284 |
2.3555 |
2.9369 |
| H10 |
2.7755 |
3.9885 |
2.8192 |
2.1537 |
1.1009 |
2.0881 |
2.6901 |
4.5583 |
3.0472 |
| 1.7720 |
2.2726 |
3.6468 |
2.5306 |
| H11 |
3.4317 |
4.4904 |
3.8639 |
2.1304 |
1.0919 |
2.0308 |
2.6393 |
5.2700 |
2.4408 |
1.7720 |
| 2.8167 |
3.5508 |
3.0337 |
| H12 |
2.5915 |
3.8836 |
2.1201 |
2.6593 |
1.9245 |
0.9684 |
3.9818 |
4.2114 |
3.0284 |
2.2726 |
2.8167 |
| 4.6802 |
4.1750 |
| H13 |
2.7405 |
2.5810 |
3.8786 |
2.0509 |
3.3388 |
4.4650 |
1.0154 |
3.4934 |
2.3555 |
3.6468 |
3.5508 |
4.6802 |
| 1.6393 |
| H14 |
2.6965 |
3.0917 |
3.4801 |
2.0497 |
2.7159 |
4.0292 |
1.0170 |
3.8408 |
2.9369 |
2.5306 |
3.0337 |
4.1750 |
1.6393 |
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Maximum atom distance is 5.2700Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.020 |
|
C1 |
C4 |
N7 |
113.516 |
|
O2 |
C1 |
O3 |
122.882 |
|
O2 |
C1 |
C4 |
111.457 |
|
O3 |
C1 |
C4 |
125.637 |
|
C4 |
C5 |
O6 |
112.134 |
|
C5 |
C4 |
N7 |
110.123 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.265 |
|
C1 |
C4 |
H9 |
106.771 |
|
C4 |
C5 |
H10 |
109.074 |
|
C4 |
C5 |
H11 |
107.789 |
|
C4 |
N7 |
H13 |
110.767 |
|
C4 |
N7 |
H14 |
110.567 |
|
C5 |
C4 |
H9 |
107.966 |
|
C5 |
O6 |
H12 |
106.577 |
|
O6 |
C5 |
H10 |
111.971 |
|
O6 |
C5 |
H11 |
107.869 |
|
N7 |
C4 |
H9 |
108.230 |
|
H10 |
C5 |
H11 |
107.820 |
|
H13 |
N7 |
H14 |
107.533 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.