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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 |
0.8063 |
-0.5385 |
0.0156 |
|
-0.8047 |
-0.5409 |
-0.0164 |
| O2 |
2.1046 |
-0.3566 |
-0.3659 |
|
-2.1003 |
-0.3687 |
0.3784 |
| O3 |
0.4398 |
-1.5727 |
0.5627 |
|
-0.4394 |
-1.5662 |
-0.5808 |
| C4 |
-0.0928 |
0.6702 |
-0.3092 |
|
0.0932 |
0.6661 |
0.3177 |
| C5 |
-1.5388 |
0.4455 |
0.1920 |
|
1.5357 |
0.4533 |
-0.1986 |
| O6 |
-2.1677 |
-0.7094 |
-0.3844 |
|
2.1731 |
-0.7075 |
0.3565 |
| N7 |
0.4371 |
1.9420 |
0.2221 |
|
-0.4452 |
1.9434 |
-0.1914 |
| H8 |
2.7075 |
-1.0871 |
-0.1922 |
|
-2.7023 |
-1.0988 |
0.1995 |
| H9 |
-0.1244 |
0.7426 |
-1.3929 |
|
0.1336 |
0.7236 |
1.4020 |
| H10 |
-1.5539 |
0.3957 |
1.2836 |
|
1.5419 |
0.4187 |
-1.2909 |
| H11 |
-2.1154 |
1.3111 |
-0.1054 |
|
2.1120 |
1.3166 |
0.1060 |
| H12 |
-1.8458 |
-1.5519 |
-0.0595 |
|
1.8512 |
-1.5464 |
0.0225 |
| H13 |
1.2943 |
2.2540 |
-0.2035 |
|
-1.2998 |
2.2466 |
0.2456 |
| H14 |
0.5162 |
1.9879 |
1.2261 |
|
-0.5328 |
2.0030 |
-1.1940 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3653 |
1.2260 |
1.5410 |
2.5494 |
3.0056 |
2.5163 |
1.9896 |
2.1192 |
2.8375 |
3.4601 |
2.8401 |
2.8433 |
2.8164 |
| O2 |
1.3653 |
| 2.2611 |
2.4261 |
3.7722 |
4.2868 |
2.8999 |
0.9631 |
2.6890 |
4.0831 |
4.5450 |
4.1386 |
2.7382 |
3.2487 |
| O3 |
1.2260 |
2.2611 |
| 2.4646 |
2.8506 |
2.9054 |
3.5312 |
2.4388 |
3.0827 |
2.8930 |
3.9105 |
2.3689 |
3.9951 |
3.6227 |
| C4 |
1.5410 |
2.4261 |
2.4646 |
|
1.5469 |
2.4928 |
1.4767 |
3.3081 |
1.0865 |
2.1788 |
2.1315 |
2.8413 |
2.1080 |
2.1129 |
| C5 |
2.5494 |
3.7722 |
2.8506 |
1.5469 |
|
1.4359 |
2.4789 |
4.5308 |
2.1449 |
1.0928 |
1.0817 |
2.0365 |
3.3843 |
2.7697 |
| O6 |
3.0056 |
4.2868 |
2.9054 |
2.4928 |
1.4359 |
| 3.7660 |
4.8935 |
2.7019 |
2.0929 |
2.0404 |
0.9586 |
4.5607 |
4.1319 |
| N7 |
2.5163 |
2.8999 |
3.5312 |
1.4767 |
2.4789 |
3.7660 |
| 3.8081 |
2.0885 |
2.7354 |
2.6497 |
4.1831 |
1.0066 |
1.0082 |
| H8 |
1.9896 |
0.9631 |
2.4388 |
3.3081 |
4.5308 |
4.8935 |
3.8081 |
| 3.5790 |
4.7473 |
5.3870 |
4.5789 |
3.6277 |
4.0335 |
| H9 |
2.1192 |
2.6890 |
3.0827 |
1.0865 |
2.1449 |
2.7019 |
2.0885 |
3.5790 |
| 3.0541 |
2.4383 |
3.1632 |
2.3899 |
2.9699 |
| H10 |
2.8375 |
4.0831 |
2.8930 |
2.1788 |
1.0928 |
2.0929 |
2.7354 |
4.7473 |
3.0541 |
| 1.7557 |
2.3837 |
3.7118 |
2.6122 |
| H11 |
3.4601 |
4.5450 |
3.9105 |
2.1315 |
1.0817 |
2.0404 |
2.6497 |
5.3870 |
2.4383 |
1.7557 |
| 2.8760 |
3.5391 |
3.0259 |
| H12 |
2.8401 |
4.1386 |
2.3689 |
2.8413 |
2.0365 |
0.9586 |
4.1831 |
4.5789 |
3.1632 |
2.3837 |
2.8760 |
| 4.9362 |
4.4454 |
| H13 |
2.8433 |
2.7382 |
3.9951 |
2.1080 |
3.3843 |
4.5607 |
1.0066 |
3.6277 |
2.3899 |
3.7118 |
3.5391 |
4.9362 |
| 1.6492 |
| H14 |
2.8164 |
3.2487 |
3.6227 |
2.1129 |
2.7697 |
4.1319 |
1.0082 |
4.0335 |
2.9699 |
2.6122 |
3.0259 |
4.4454 |
1.6492 |
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Maximum atom distance is 5.3870Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
111.298 |
|
C1 |
C4 |
N7 |
112.973 |
|
O2 |
C1 |
O3 |
121.422 |
|
O2 |
C1 |
C4 |
113.039 |
|
O3 |
C1 |
C4 |
125.538 |
|
C4 |
C5 |
O6 |
113.336 |
|
C5 |
C4 |
N7 |
110.119 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
116.345 |
|
C1 |
C4 |
H9 |
106.229 |
|
C4 |
C5 |
H10 |
110.071 |
|
C4 |
C5 |
H11 |
107.038 |
|
C4 |
N7 |
H13 |
114.864 |
|
C4 |
N7 |
H14 |
115.190 |
|
C5 |
C4 |
H9 |
107.799 |
|
C5 |
O6 |
H12 |
115.073 |
|
O6 |
C5 |
H10 |
110.997 |
|
O6 |
C5 |
H11 |
107.448 |
|
N7 |
C4 |
H9 |
108.170 |
|
H10 |
C5 |
H11 |
107.682 |
|
H13 |
N7 |
H14 |
109.885 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.