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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
BLYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7987 |
-0.5468 |
0.0039 |
|
-0.7976 |
0.5481 |
0.0172 |
| O2 |
2.0896 |
-0.3316 |
-0.3729 |
|
-2.0917 |
0.3401 |
-0.3527 |
| O3 |
0.4313 |
-1.5773 |
0.5565 |
|
-0.4242 |
1.5705 |
0.5806 |
| C4 |
-0.0944 |
0.6792 |
-0.3083 |
|
0.0908 |
-0.6752 |
-0.3180 |
| C5 |
-1.5396 |
0.4351 |
0.1927 |
|
1.5402 |
-0.4403 |
0.1754 |
| O6 |
-2.1439 |
-0.7105 |
-0.3906 |
|
2.1422 |
0.7119 |
-0.3973 |
| N7 |
0.4270 |
1.9479 |
0.2299 |
|
-0.4289 |
-1.9500 |
0.2073 |
| H8 |
2.6000 |
-1.1330 |
-0.1355 |
|
-2.5988 |
1.1392 |
-0.1009 |
| H9 |
-0.1327 |
0.7679 |
-1.4077 |
|
0.1207 |
-0.7494 |
-1.4187 |
| H10 |
-1.5264 |
0.3810 |
1.3007 |
|
1.5354 |
-0.4008 |
1.2840 |
| H11 |
-2.1429 |
1.3106 |
-0.0865 |
|
2.1398 |
-1.3130 |
-0.1200 |
| H12 |
-1.6773 |
-1.4816 |
-0.0192 |
|
1.6798 |
1.4788 |
-0.0122 |
| H13 |
1.3341 |
2.1792 |
-0.1792 |
|
-1.3394 |
-2.1743 |
-0.1979 |
| H14 |
0.5522 |
1.8911 |
1.2439 |
|
-0.5463 |
-1.9064 |
1.2229 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3619 |
1.2257 |
1.5486 |
2.5431 |
2.9735 |
2.5323 |
1.8994 |
2.1421 |
2.8193 |
3.4801 |
2.6467 |
2.7841 |
2.7462 |
| O2 |
1.3619 |
| 2.2728 |
2.4074 |
3.7522 |
4.2505 |
2.8851 |
0.9793 |
2.6867 |
4.0478 |
4.5489 |
3.9544 |
2.6292 |
3.1493 |
| O3 |
1.2257 |
2.2728 |
| 2.4730 |
2.8401 |
2.8775 |
3.5403 |
2.3194 |
3.1106 |
2.8673 |
3.9217 |
2.1879 |
3.9329 |
3.5379 |
| C4 |
1.5486 |
2.4074 |
2.4730 |
|
1.5489 |
2.4776 |
1.4735 |
3.2517 |
1.1036 |
2.1745 |
2.1550 |
2.6941 |
2.0755 |
2.0728 |
| C5 |
2.5431 |
3.7522 |
2.8401 |
1.5489 |
|
1.4205 |
2.4814 |
4.4387 |
2.1567 |
1.1094 |
1.0993 |
1.9332 |
3.3821 |
2.7569 |
| O6 |
2.9735 |
4.2505 |
2.8775 |
2.4776 |
1.4205 |
| 3.7500 |
4.7695 |
2.6954 |
2.1055 |
2.0439 |
0.9747 |
4.5268 |
4.0877 |
| N7 |
2.5323 |
2.8851 |
3.5403 |
1.4735 |
2.4814 |
3.7500 |
| 3.7877 |
2.0946 |
2.7236 |
2.6666 |
4.0313 |
1.0216 |
1.0233 |
| H8 |
1.8994 |
0.9793 |
2.3194 |
3.2517 |
4.4387 |
4.7695 |
3.7877 |
| 3.5635 |
4.6241 |
5.3355 |
4.2930 |
3.5461 |
3.9040 |
| H9 |
2.1421 |
2.6867 |
3.1106 |
1.1036 |
2.1567 |
2.6954 |
2.0946 |
3.5635 |
| 3.0704 |
2.4660 |
3.0617 |
2.3775 |
2.9600 |
| H10 |
2.8193 |
4.0478 |
2.8673 |
2.1745 |
1.1094 |
2.1055 |
2.7236 |
4.6241 |
3.0704 |
| 1.7800 |
2.2878 |
3.6887 |
2.5699 |
| H11 |
3.4801 |
4.5489 |
3.9217 |
2.1550 |
1.0993 |
2.0439 |
2.6666 |
5.3355 |
2.4660 |
1.7800 |
| 2.8315 |
3.5851 |
3.0611 |
| H12 |
2.6467 |
3.9544 |
2.1879 |
2.6941 |
1.9332 |
0.9747 |
4.0313 |
4.2930 |
3.0617 |
2.2878 |
2.8315 |
| 4.7429 |
4.2357 |
| H13 |
2.7841 |
2.6292 |
3.9329 |
2.0755 |
3.3821 |
4.5268 |
1.0216 |
3.5461 |
2.3775 |
3.6887 |
3.5851 |
4.7429 |
| 1.6491 |
| H14 |
2.7462 |
3.1493 |
3.5379 |
2.0728 |
2.7569 |
4.0877 |
1.0233 |
3.9040 |
2.9600 |
2.5699 |
3.0611 |
4.2357 |
1.6491 |
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Maximum atom distance is 5.3355Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.372 |
|
C1 |
C4 |
N7 |
113.822 |
|
O2 |
C1 |
O3 |
122.802 |
|
O2 |
C1 |
C4 |
111.456 |
|
O3 |
C1 |
C4 |
125.706 |
|
C4 |
C5 |
O6 |
113.029 |
|
C5 |
C4 |
N7 |
110.346 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.314 |
|
C1 |
C4 |
H9 |
106.529 |
|
C4 |
C5 |
H10 |
108.646 |
|
C4 |
C5 |
H11 |
107.722 |
|
C4 |
N7 |
H13 |
111.280 |
|
C4 |
N7 |
H14 |
110.942 |
|
C5 |
C4 |
H9 |
107.612 |
|
C5 |
O6 |
H12 |
106.128 |
|
O6 |
C5 |
H10 |
112.076 |
|
O6 |
C5 |
H11 |
107.726 |
|
N7 |
C4 |
H9 |
107.874 |
|
H10 |
C5 |
H11 |
107.398 |
|
H13 |
N7 |
H14 |
107.504 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.