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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
mPW1PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7700 |
-0.5463 |
-0.0030 |
|
-0.7682 |
0.5487 |
0.0095 |
| O2 |
2.0530 |
-0.3505 |
-0.3439 |
|
-2.0543 |
0.3611 |
-0.3246 |
| O3 |
0.3792 |
-1.5625 |
0.5269 |
|
-0.3704 |
1.5568 |
0.5495 |
| C4 |
-0.0851 |
0.6780 |
-0.3129 |
|
0.0807 |
-0.6743 |
-0.3220 |
| C5 |
-1.5092 |
0.4528 |
0.1890 |
|
1.5091 |
-0.4598 |
0.1723 |
| O6 |
-2.0974 |
-0.6879 |
-0.3735 |
|
2.0968 |
0.6862 |
-0.3799 |
| N7 |
0.4507 |
1.9173 |
0.2232 |
|
-0.4552 |
-1.9185 |
0.2022 |
| H8 |
2.5355 |
-1.1534 |
-0.1050 |
|
-2.5325 |
1.1624 |
-0.0721 |
| H9 |
-0.1229 |
0.7651 |
-1.4046 |
|
0.1104 |
-0.7476 |
-1.4150 |
| H10 |
-1.4946 |
0.4079 |
1.2885 |
|
1.5026 |
-0.4289 |
1.2723 |
| H11 |
-2.1057 |
1.3203 |
-0.0990 |
|
2.1007 |
-1.3254 |
-0.1310 |
| H12 |
-1.6261 |
-1.4401 |
0.0001 |
|
1.6306 |
1.4349 |
0.0066 |
| H13 |
1.3526 |
2.1280 |
-0.1843 |
|
-1.3606 |
-2.1213 |
-0.2015 |
| H14 |
0.5740 |
1.8512 |
1.2268 |
|
-0.5711 |
-1.8649 |
1.2074 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3419 |
1.2109 |
1.5252 |
2.4960 |
2.8946 |
2.4945 |
1.8698 |
2.1169 |
2.7761 |
3.4297 |
2.5573 |
2.7431 |
2.7017 |
| O2 |
1.3419 |
| 2.2426 |
2.3729 |
3.6904 |
4.1642 |
2.8340 |
0.9667 |
2.6654 |
3.9781 |
4.4884 |
3.8525 |
2.5805 |
3.0825 |
| O3 |
1.2109 |
2.2426 |
| 2.4374 |
2.7824 |
2.7765 |
3.4937 |
2.2840 |
3.0660 |
2.8237 |
3.8570 |
2.0769 |
3.8824 |
3.4901 |
| C4 |
1.5252 |
2.3729 |
2.4374 |
|
1.5267 |
2.4328 |
1.4527 |
3.2039 |
1.0959 |
2.1503 |
2.1309 |
2.6380 |
2.0460 |
2.0449 |
| C5 |
2.4960 |
3.6904 |
2.7824 |
1.5267 |
|
1.4013 |
2.4469 |
4.3619 |
2.1352 |
1.1005 |
1.0914 |
1.9059 |
3.3370 |
2.7153 |
| O6 |
2.8946 |
4.1642 |
2.7765 |
2.4328 |
1.4013 |
| 3.6927 |
4.6639 |
2.6595 |
2.0800 |
2.0269 |
0.9630 |
4.4573 |
4.0180 |
| N7 |
2.4945 |
2.8340 |
3.4937 |
1.4527 |
2.4469 |
3.6927 |
| 3.7260 |
2.0752 |
2.6828 |
2.6449 |
3.9541 |
1.0119 |
1.0133 |
| H8 |
1.8698 |
0.9667 |
2.2840 |
3.2039 |
4.3619 |
4.6639 |
3.7260 |
| 3.5266 |
4.5411 |
5.2592 |
4.1728 |
3.4890 |
3.8274 |
| H9 |
2.1169 |
2.6654 |
3.0660 |
1.0959 |
2.1352 |
2.6595 |
2.0752 |
3.5266 |
| 3.0433 |
2.4381 |
3.0159 |
2.3503 |
2.9308 |
| H10 |
2.7761 |
3.9781 |
2.8237 |
2.1503 |
1.1005 |
2.0800 |
2.6828 |
4.5411 |
3.0433 |
| 1.7694 |
2.2566 |
3.6379 |
2.5231 |
| H11 |
3.4297 |
4.4884 |
3.8570 |
2.1309 |
1.0914 |
2.0269 |
2.6449 |
5.2592 |
2.4381 |
1.7694 |
| 2.8034 |
3.5524 |
3.0365 |
| H12 |
2.5573 |
3.8525 |
2.0769 |
2.6380 |
1.9059 |
0.9630 |
3.9541 |
4.1728 |
3.0159 |
2.2566 |
2.8034 |
| 4.6517 |
4.1446 |
| H13 |
2.7431 |
2.5805 |
3.8824 |
2.0460 |
3.3370 |
4.4573 |
1.0119 |
3.4890 |
2.3503 |
3.6379 |
3.5524 |
4.6517 |
| 1.6353 |
| H14 |
2.7017 |
3.0825 |
3.4901 |
2.0449 |
2.7153 |
4.0180 |
1.0133 |
3.8274 |
2.9308 |
2.5231 |
3.0365 |
4.1446 |
1.6353 |
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Maximum atom distance is 5.2592Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.742 |
|
C1 |
C4 |
N7 |
113.767 |
|
O2 |
C1 |
O3 |
122.836 |
|
O2 |
C1 |
C4 |
111.550 |
|
O3 |
C1 |
C4 |
125.565 |
|
C4 |
C5 |
O6 |
112.312 |
|
C5 |
C4 |
N7 |
110.404 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.052 |
|
C1 |
C4 |
H9 |
106.589 |
|
C4 |
C5 |
H10 |
108.787 |
|
C4 |
C5 |
H11 |
107.805 |
|
C4 |
N7 |
H13 |
110.967 |
|
C4 |
N7 |
H14 |
110.780 |
|
C5 |
C4 |
H9 |
107.881 |
|
C5 |
O6 |
H12 |
105.943 |
|
O6 |
C5 |
H10 |
111.928 |
|
O6 |
C5 |
H11 |
108.164 |
|
N7 |
C4 |
H9 |
108.215 |
|
H10 |
C5 |
H11 |
107.656 |
|
H13 |
N7 |
H14 |
107.701 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.