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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
B2PLYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7792 |
-0.5464 |
0.0021 |
|
-0.7777 |
0.5483 |
0.0151 |
| O2 |
2.0597 |
-0.3443 |
-0.3620 |
|
-2.0617 |
0.3538 |
-0.3411 |
| O3 |
0.4009 |
-1.5589 |
0.5466 |
|
-0.3924 |
1.5531 |
0.5686 |
| C4 |
-0.0879 |
0.6736 |
-0.3101 |
|
0.0836 |
-0.6700 |
-0.3189 |
| C5 |
-1.5142 |
0.4444 |
0.1930 |
|
1.5146 |
-0.4504 |
0.1753 |
| O6 |
-2.1141 |
-0.6919 |
-0.3841 |
|
2.1127 |
0.6912 |
-0.3929 |
| N7 |
0.4418 |
1.9241 |
0.2257 |
|
-0.4449 |
-1.9256 |
0.2060 |
| H8 |
2.5488 |
-1.1431 |
-0.1253 |
|
-2.5468 |
1.1508 |
-0.0908 |
| H9 |
-0.1277 |
0.7576 |
-1.4003 |
|
0.1144 |
-0.7409 |
-1.4103 |
| H10 |
-1.4972 |
0.3849 |
1.2902 |
|
1.5066 |
-0.4042 |
1.2733 |
| H11 |
-2.1080 |
1.3143 |
-0.0859 |
|
2.1038 |
-1.3184 |
-0.1190 |
| H12 |
-1.6515 |
-1.4523 |
-0.0220 |
|
1.6550 |
1.4484 |
-0.0179 |
| H13 |
1.3427 |
2.1411 |
-0.1807 |
|
-1.3496 |
-2.1354 |
-0.1956 |
| H14 |
0.5655 |
1.8602 |
1.2297 |
|
-0.5603 |
-1.8736 |
1.2117 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3465 |
1.2102 |
1.5289 |
2.5055 |
2.9225 |
2.5034 |
1.8719 |
2.1189 |
2.7764 |
3.4359 |
2.5941 |
2.7521 |
2.7101 |
| O2 |
1.3465 |
| 2.2477 |
2.3771 |
3.7017 |
4.1883 |
2.8476 |
0.9661 |
2.6603 |
3.9891 |
4.4941 |
3.8880 |
2.5932 |
3.1026 |
| O3 |
1.2102 |
2.2477 |
| 2.4406 |
2.7939 |
2.8183 |
3.4979 |
2.2887 |
3.0718 |
2.8167 |
3.8665 |
2.1324 |
3.8866 |
3.4905 |
| C4 |
1.5289 |
2.3771 |
2.4406 |
|
1.5298 |
2.4445 |
1.4599 |
3.2073 |
1.0942 |
2.1519 |
2.1311 |
2.6547 |
2.0535 |
2.0508 |
| C5 |
2.5055 |
3.7017 |
2.7939 |
1.5298 |
|
1.4086 |
2.4529 |
4.3737 |
2.1352 |
1.0989 |
1.0895 |
1.9138 |
3.3437 |
2.7211 |
| O6 |
2.9225 |
4.1883 |
2.8183 |
2.4445 |
1.4086 |
| 3.7078 |
4.6918 |
2.6607 |
2.0841 |
2.0282 |
0.9609 |
4.4740 |
4.0370 |
| N7 |
2.5034 |
2.8476 |
3.4979 |
1.4599 |
2.4529 |
3.7078 |
| 3.7377 |
2.0806 |
2.6948 |
2.6402 |
3.9804 |
1.0118 |
1.0136 |
| H8 |
1.8719 |
0.9661 |
2.2887 |
3.2073 |
4.3737 |
4.6918 |
3.7377 |
| 3.5216 |
4.5507 |
5.2656 |
4.2130 |
3.4991 |
3.8457 |
| H9 |
2.1189 |
2.6603 |
3.0718 |
1.0942 |
2.1352 |
2.6607 |
2.0806 |
3.5216 |
| 3.0419 |
2.4411 |
3.0175 |
2.3587 |
2.9348 |
| H10 |
2.7764 |
3.9891 |
2.8167 |
2.1519 |
1.0989 |
2.0841 |
2.6948 |
4.5507 |
3.0419 |
| 1.7694 |
2.2630 |
3.6486 |
2.5366 |
| H11 |
3.4359 |
4.4941 |
3.8665 |
2.1311 |
1.0895 |
2.0282 |
2.6402 |
5.2656 |
2.4411 |
1.7694 |
| 2.8047 |
3.5496 |
3.0292 |
| H12 |
2.5941 |
3.8880 |
2.1324 |
2.6547 |
1.9138 |
0.9609 |
3.9804 |
4.2130 |
3.0175 |
2.2630 |
2.8047 |
| 4.6801 |
4.1779 |
| H13 |
2.7521 |
2.5932 |
3.8866 |
2.0535 |
3.3437 |
4.4740 |
1.0118 |
3.4991 |
2.3587 |
3.6486 |
3.5496 |
4.6801 |
| 1.6347 |
| H14 |
2.7101 |
3.1026 |
3.4905 |
2.0508 |
2.7211 |
4.0370 |
1.0136 |
3.8457 |
2.9348 |
2.5366 |
3.0292 |
4.1779 |
1.6347 |
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Maximum atom distance is 5.2656Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.000 |
|
C1 |
C4 |
N7 |
113.754 |
|
O2 |
C1 |
O3 |
122.989 |
|
O2 |
C1 |
C4 |
111.364 |
|
O3 |
C1 |
C4 |
125.604 |
|
C4 |
C5 |
O6 |
112.531 |
|
C5 |
C4 |
N7 |
110.238 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.927 |
|
C1 |
C4 |
H9 |
106.580 |
|
C4 |
C5 |
H10 |
108.784 |
|
C4 |
C5 |
H11 |
107.717 |
|
C4 |
N7 |
H13 |
111.060 |
|
C4 |
N7 |
H14 |
110.723 |
|
C5 |
C4 |
H9 |
107.772 |
|
C5 |
O6 |
H12 |
106.201 |
|
O6 |
C5 |
H10 |
111.841 |
|
O6 |
C5 |
H11 |
107.881 |
|
N7 |
C4 |
H9 |
108.250 |
|
H10 |
C5 |
H11 |
107.898 |
|
H13 |
N7 |
H14 |
107.622 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.