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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
MP2/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7748 |
-0.5503 |
0.0028 |
|
-0.7740 |
0.5511 |
0.0157 |
| O2 |
2.0575 |
-0.3432 |
-0.3657 |
|
-2.0597 |
0.3503 |
-0.3456 |
| O3 |
0.3855 |
-1.5680 |
0.5474 |
|
-0.3793 |
1.5614 |
0.5702 |
| C4 |
-0.0843 |
0.6750 |
-0.3101 |
|
0.0810 |
-0.6711 |
-0.3193 |
| C5 |
-1.5089 |
0.4485 |
0.1978 |
|
1.5098 |
-0.4528 |
0.1806 |
| O6 |
-2.1144 |
-0.6789 |
-0.3913 |
|
2.1123 |
0.6813 |
-0.3987 |
| N7 |
0.4495 |
1.9212 |
0.2288 |
|
-0.4503 |
-1.9234 |
0.2078 |
| H8 |
2.5358 |
-1.1533 |
-0.1222 |
|
-2.5351 |
1.1579 |
-0.0881 |
| H9 |
-0.1254 |
0.7647 |
-1.4108 |
|
0.1137 |
-0.7468 |
-1.4213 |
| H10 |
-1.4828 |
0.3839 |
1.3056 |
|
1.4922 |
-0.4023 |
1.2893 |
| H11 |
-2.1059 |
1.3323 |
-0.0732 |
|
2.1035 |
-1.3338 |
-0.1062 |
| H12 |
-1.6378 |
-1.4369 |
-0.0276 |
|
1.6394 |
1.4352 |
-0.0218 |
| H13 |
1.3648 |
2.1136 |
-0.1771 |
|
-1.3689 |
-2.1095 |
-0.1935 |
| H14 |
0.5864 |
1.8292 |
1.2365 |
|
-0.5794 |
-1.8441 |
1.2175 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3505 |
1.2182 |
1.5288 |
2.5001 |
2.9188 |
2.5030 |
1.8656 |
2.1302 |
2.7689 |
3.4421 |
2.5705 |
2.7343 |
2.6869 |
| O2 |
1.3505 |
| 2.2648 |
2.3721 |
3.6964 |
4.1854 |
2.8402 |
0.9718 |
2.6617 |
3.9819 |
4.4974 |
3.8685 |
2.5596 |
3.0742 |
| O3 |
1.2182 |
2.2648 |
| 2.4468 |
2.7887 |
2.8145 |
3.5043 |
2.2900 |
3.0882 |
2.8064 |
3.8735 |
2.1075 |
3.8779 |
3.4722 |
| C4 |
1.5288 |
2.3721 |
2.4468 |
|
1.5293 |
2.4415 |
1.4589 |
3.2004 |
1.1051 |
2.1566 |
2.1389 |
2.6369 |
2.0463 |
2.0430 |
| C5 |
2.5001 |
3.6964 |
2.7887 |
1.5293 |
|
1.4088 |
2.4506 |
4.3620 |
2.1451 |
1.1100 |
1.1005 |
1.9032 |
3.3423 |
2.7158 |
| O6 |
2.9188 |
4.1854 |
2.8145 |
2.4415 |
1.4088 |
| 3.7039 |
4.6821 |
2.6608 |
2.0995 |
2.0362 |
0.9664 |
4.4664 |
4.0293 |
| N7 |
2.5030 |
2.8402 |
3.5043 |
1.4589 |
2.4506 |
3.7039 |
| 3.7321 |
2.0872 |
2.6938 |
2.6397 |
3.9622 |
1.0195 |
1.0211 |
| H8 |
1.8656 |
0.9718 |
2.2900 |
3.2004 |
4.3620 |
4.6821 |
3.7321 |
| 3.5244 |
4.5333 |
5.2655 |
4.1842 |
3.4709 |
3.8133 |
| H9 |
2.1302 |
2.6617 |
3.0882 |
1.1051 |
2.1451 |
2.6608 |
2.0872 |
3.5244 |
| 3.0605 |
2.4563 |
3.0079 |
2.3585 |
2.9407 |
| H10 |
2.7689 |
3.9819 |
2.8064 |
2.1566 |
1.1100 |
2.0995 |
2.6938 |
4.5333 |
3.0605 |
| 1.7857 |
2.2621 |
3.6468 |
2.5250 |
| H11 |
3.4421 |
4.4974 |
3.8735 |
2.1389 |
1.1005 |
2.0362 |
2.6397 |
5.2655 |
2.4563 |
1.7857 |
| 2.8089 |
3.5591 |
3.0349 |
| H12 |
2.5705 |
3.8685 |
2.1075 |
2.6369 |
1.9032 |
0.9664 |
3.9622 |
4.1842 |
3.0079 |
2.2621 |
2.8089 |
| 4.6523 |
4.1488 |
| H13 |
2.7343 |
2.5596 |
3.8779 |
2.0463 |
3.3423 |
4.4664 |
1.0195 |
3.4709 |
2.3585 |
3.6468 |
3.5591 |
4.6523 |
| 1.6385 |
| H14 |
2.6869 |
3.0742 |
3.4722 |
2.0430 |
2.7158 |
4.0293 |
1.0211 |
3.8133 |
2.9407 |
2.5250 |
3.0349 |
4.1488 |
1.6385 |
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Maximum atom distance is 5.2655Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.681 |
|
C1 |
C4 |
N7 |
113.790 |
|
O2 |
C1 |
O3 |
123.614 |
|
O2 |
C1 |
C4 |
110.794 |
|
O3 |
C1 |
C4 |
125.556 |
|
C4 |
C5 |
O6 |
112.338 |
|
C5 |
C4 |
N7 |
110.164 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
105.740 |
|
C1 |
C4 |
H9 |
106.846 |
|
C4 |
C5 |
H10 |
108.555 |
|
C4 |
C5 |
H11 |
107.734 |
|
C4 |
N7 |
H13 |
110.039 |
|
C4 |
N7 |
H14 |
109.674 |
|
C5 |
C4 |
H9 |
107.948 |
|
C5 |
O6 |
H12 |
104.969 |
|
O6 |
C5 |
H10 |
112.389 |
|
O6 |
C5 |
H11 |
107.850 |
|
N7 |
C4 |
H9 |
108.191 |
|
H10 |
C5 |
H11 |
107.773 |
|
H13 |
N7 |
H14 |
106.827 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.