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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
B3LYP/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7823 |
-0.5453 |
0.0009 |
|
-0.7819 |
-0.5458 |
-0.0018 |
| O2 |
2.0669 |
-0.3413 |
-0.3550 |
|
-2.0636 |
-0.3477 |
0.3675 |
| O3 |
0.4044 |
-1.5660 |
0.5371 |
|
-0.4077 |
-1.5590 |
-0.5547 |
| C4 |
-0.0906 |
0.6768 |
-0.3098 |
|
0.0927 |
0.6727 |
0.3181 |
| C5 |
-1.5210 |
0.4427 |
0.1946 |
|
1.5190 |
0.4465 |
-0.2013 |
| O6 |
-2.1190 |
-0.6955 |
-0.3807 |
|
2.1226 |
-0.6989 |
0.3538 |
| N7 |
0.4399 |
1.9297 |
0.2223 |
|
-0.4430 |
1.9322 |
-0.1927 |
| H8 |
2.5611 |
-1.1443 |
-0.1154 |
|
-2.5593 |
-1.1478 |
0.1213 |
| H9 |
-0.1293 |
0.7612 |
-1.4097 |
|
0.1404 |
0.7423 |
1.4186 |
| H10 |
-1.5027 |
0.3880 |
1.3023 |
|
1.4916 |
0.4066 |
-1.3093 |
| H11 |
-2.1247 |
1.3183 |
-0.0850 |
|
2.1244 |
1.3187 |
0.0851 |
| H12 |
-1.6463 |
-1.4597 |
-0.0203 |
|
1.6474 |
-1.4585 |
-0.0129 |
| H13 |
1.3490 |
2.1417 |
-0.1853 |
|
-1.3489 |
2.1380 |
0.2251 |
| H14 |
0.5714 |
1.8648 |
1.2321 |
|
-0.5829 |
1.8807 |
-1.2022 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3484 |
1.2134 |
1.5336 |
2.5138 |
2.9302 |
2.5083 |
1.8805 |
2.1278 |
2.7903 |
3.4541 |
2.5951 |
2.7524 |
2.7145 |
| O2 |
1.3484 |
| 2.2494 |
2.3860 |
3.7134 |
4.2009 |
2.8527 |
0.9728 |
2.6741 |
4.0025 |
4.5162 |
3.8923 |
2.5903 |
3.1020 |
| O3 |
1.2134 |
2.2494 |
| 2.4480 |
2.8034 |
2.8227 |
3.5101 |
2.2924 |
3.0807 |
2.8356 |
3.8861 |
2.1277 |
3.8938 |
3.5045 |
| C4 |
1.5336 |
2.3860 |
2.4480 |
|
1.5347 |
2.4501 |
1.4609 |
3.2226 |
1.1037 |
2.1625 |
2.1447 |
2.6587 |
2.0577 |
2.0560 |
| C5 |
2.5138 |
3.7134 |
2.8034 |
1.5347 |
|
1.4086 |
2.4611 |
4.3907 |
2.1476 |
1.1091 |
1.0996 |
1.9186 |
3.3568 |
2.7344 |
| O6 |
2.9302 |
4.2009 |
2.8227 |
2.4501 |
1.4086 |
| 3.7153 |
4.7090 |
2.6720 |
2.0944 |
2.0354 |
0.9682 |
4.4851 |
4.0490 |
| N7 |
2.5083 |
2.8527 |
3.5101 |
1.4609 |
2.4611 |
3.7153 |
| 3.7501 |
2.0863 |
2.7049 |
2.6543 |
3.9873 |
1.0187 |
1.0204 |
| H8 |
1.8805 |
0.9728 |
2.2924 |
3.2226 |
4.3907 |
4.7090 |
3.7501 |
| 3.5417 |
4.5686 |
5.2935 |
4.2202 |
3.5031 |
3.8509 |
| H9 |
2.1278 |
2.6741 |
3.0807 |
1.1037 |
2.1476 |
2.6720 |
2.0863 |
3.5417 |
| 3.0627 |
2.4590 |
3.0272 |
2.3644 |
2.9475 |
| H10 |
2.7903 |
4.0025 |
2.8356 |
2.1625 |
1.1091 |
2.0944 |
2.7049 |
4.5686 |
3.0627 |
| 1.7824 |
2.2768 |
3.6634 |
2.5471 |
| H11 |
3.4541 |
4.5162 |
3.8861 |
2.1447 |
1.0996 |
2.0354 |
2.6543 |
5.2935 |
2.4590 |
1.7824 |
| 2.8196 |
3.5714 |
3.0500 |
| H12 |
2.5951 |
3.8923 |
2.1277 |
2.6587 |
1.9186 |
0.9682 |
3.9873 |
4.2202 |
3.0272 |
2.2768 |
2.8196 |
| 4.6872 |
4.1879 |
| H13 |
2.7524 |
2.5903 |
3.8938 |
2.0577 |
3.3568 |
4.4851 |
1.0187 |
3.5031 |
2.3644 |
3.6634 |
3.5714 |
4.6872 |
| 1.6402 |
| H14 |
2.7145 |
3.1020 |
3.5045 |
2.0560 |
2.7344 |
4.0490 |
1.0204 |
3.8509 |
2.9475 |
2.5471 |
3.0500 |
4.1879 |
1.6402 |
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Maximum atom distance is 5.2935Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.020 |
|
C1 |
C4 |
N7 |
113.761 |
|
O2 |
C1 |
O3 |
122.725 |
|
O2 |
C1 |
C4 |
111.606 |
|
O3 |
C1 |
C4 |
125.633 |
|
C4 |
C5 |
O6 |
112.622 |
|
C5 |
C4 |
N7 |
110.456 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.105 |
|
C1 |
C4 |
H9 |
106.429 |
|
C4 |
C5 |
H10 |
108.686 |
|
C4 |
C5 |
H11 |
107.857 |
|
C4 |
N7 |
H13 |
110.908 |
|
C4 |
N7 |
H14 |
110.651 |
|
C5 |
C4 |
H9 |
107.850 |
|
C5 |
O6 |
H12 |
106.166 |
|
O6 |
C5 |
H10 |
112.028 |
|
O6 |
C5 |
H11 |
107.846 |
|
N7 |
C4 |
H9 |
108.064 |
|
H10 |
C5 |
H11 |
107.596 |
|
H13 |
N7 |
H14 |
107.104 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.