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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
TPSSh/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7732 |
-0.5495 |
-0.0039 |
|
0.7730 |
-0.5495 |
-0.0173 |
| O2 |
2.0612 |
-0.3558 |
-0.3546 |
|
2.0583 |
-0.3513 |
-0.3755 |
| O3 |
0.3888 |
-1.5613 |
0.5423 |
|
0.3927 |
-1.5684 |
0.5184 |
| C4 |
-0.0853 |
0.6798 |
-0.3134 |
|
-0.0876 |
0.6839 |
-0.3037 |
| C5 |
-1.5150 |
0.4519 |
0.1910 |
|
-1.5133 |
0.4494 |
0.2089 |
| O6 |
-2.1098 |
-0.6924 |
-0.3802 |
|
-2.1129 |
-0.6870 |
-0.3727 |
| N7 |
0.4501 |
1.9294 |
0.2264 |
|
0.4522 |
1.9262 |
0.2484 |
| H8 |
2.5570 |
-1.1544 |
-0.1148 |
|
2.5557 |
-1.1531 |
-0.1502 |
| H9 |
-0.1244 |
0.7725 |
-1.4040 |
|
-0.1353 |
0.7911 |
-1.3926 |
| H10 |
-1.5052 |
0.3946 |
1.2901 |
|
-1.4949 |
0.3776 |
1.3071 |
| H11 |
-2.1153 |
1.3157 |
-0.0955 |
|
-2.1157 |
1.3171 |
-0.0614 |
| H12 |
-1.6521 |
-1.4588 |
-0.0110 |
|
-1.6525 |
-1.4584 |
-0.0173 |
| H13 |
1.3522 |
2.1446 |
-0.1835 |
|
1.3511 |
2.1467 |
-0.1657 |
| H14 |
0.5787 |
1.8624 |
1.2317 |
|
0.5887 |
1.8458 |
1.2517 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3489 |
1.2123 |
1.5310 |
2.5053 |
2.9109 |
2.5105 |
1.8868 |
2.1245 |
2.7852 |
3.4396 |
2.5902 |
2.7615 |
2.7169 |
| O2 |
1.3489 |
| 2.2482 |
2.3836 |
3.7066 |
4.1846 |
2.8558 |
0.9701 |
2.6742 |
3.9985 |
4.5061 |
3.8889 |
2.6046 |
3.1039 |
| O3 |
1.2123 |
2.2482 |
| 2.4453 |
2.7929 |
2.8016 |
3.5055 |
2.3018 |
3.0819 |
2.8235 |
3.8671 |
2.1170 |
3.8973 |
3.4975 |
| C4 |
1.5310 |
2.3836 |
2.4453 |
|
1.5331 |
2.4466 |
1.4627 |
3.2227 |
1.0953 |
2.1608 |
2.1384 |
2.6684 |
2.0564 |
2.0558 |
| C5 |
2.5053 |
3.7066 |
2.7929 |
1.5331 |
|
1.4105 |
2.4588 |
4.3880 |
2.1403 |
1.1006 |
1.0903 |
1.9262 |
3.3506 |
2.7305 |
| O6 |
2.9109 |
4.1846 |
2.8016 |
2.4466 |
1.4105 |
| 3.7141 |
4.6971 |
2.6713 |
2.0826 |
2.0282 |
0.9660 |
4.4802 |
4.0438 |
| N7 |
2.5105 |
2.8558 |
3.5055 |
1.4627 |
2.4588 |
3.7141 |
| 3.7504 |
2.0801 |
2.7038 |
2.6574 |
3.9945 |
1.0140 |
1.0157 |
| H8 |
1.8868 |
0.9701 |
2.3018 |
3.2227 |
4.3880 |
4.6971 |
3.7504 |
| 3.5447 |
4.5689 |
5.2851 |
4.2214 |
3.5128 |
3.8507 |
| H9 |
2.1245 |
2.6742 |
3.0819 |
1.0953 |
2.1403 |
2.6713 |
2.0801 |
3.5447 |
| 3.0509 |
2.4436 |
3.0419 |
2.3564 |
2.9375 |
| H10 |
2.7852 |
3.9985 |
2.8235 |
2.1608 |
1.1006 |
2.0826 |
2.7038 |
4.5689 |
3.0509 |
| 1.7722 |
2.2693 |
3.6605 |
2.5496 |
| H11 |
3.4396 |
4.5061 |
3.8671 |
2.1384 |
1.0903 |
2.0282 |
2.6574 |
5.2851 |
2.4436 |
1.7722 |
| 2.8142 |
3.5663 |
3.0525 |
| H12 |
2.5902 |
3.8889 |
2.1170 |
2.6684 |
1.9262 |
0.9660 |
3.9945 |
4.2214 |
3.0419 |
2.2693 |
2.8142 |
| 4.6948 |
4.1894 |
| H13 |
2.7615 |
2.6046 |
3.8973 |
2.0564 |
3.3506 |
4.4802 |
1.0140 |
3.5128 |
2.3564 |
3.6605 |
3.5663 |
4.6948 |
| 1.6373 |
| H14 |
2.7169 |
3.1039 |
3.4975 |
2.0558 |
2.7305 |
4.0438 |
1.0157 |
3.8507 |
2.9375 |
2.5496 |
3.0525 |
4.1894 |
1.6373 |
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Maximum atom distance is 5.2851Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.694 |
|
C1 |
C4 |
N7 |
113.962 |
|
O2 |
C1 |
O3 |
122.666 |
|
O2 |
C1 |
C4 |
111.566 |
|
O3 |
C1 |
C4 |
125.688 |
|
C4 |
C5 |
O6 |
112.374 |
|
C5 |
C4 |
N7 |
110.300 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.790 |
|
C1 |
C4 |
H9 |
106.812 |
|
C4 |
C5 |
H10 |
109.149 |
|
C4 |
C5 |
H11 |
108.011 |
|
C4 |
N7 |
H13 |
110.963 |
|
C4 |
N7 |
H14 |
110.806 |
|
C5 |
C4 |
H9 |
107.873 |
|
C5 |
O6 |
H12 |
106.803 |
|
O6 |
C5 |
H10 |
111.468 |
|
O6 |
C5 |
H11 |
107.705 |
|
N7 |
C4 |
H9 |
107.956 |
|
H10 |
C5 |
H11 |
107.971 |
|
H13 |
N7 |
H14 |
107.549 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.