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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-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8000 |
-0.5304 |
0.0129 |
|
-0.7994 |
0.5309 |
0.0256 |
| O2 |
2.0683 |
-0.3242 |
-0.3882 |
|
-2.0709 |
0.3309 |
-0.3684 |
| O3 |
0.4537 |
-1.5411 |
0.5754 |
|
-0.4478 |
1.5343 |
0.5980 |
| C4 |
-0.0992 |
0.6681 |
-0.3036 |
|
0.0962 |
-0.6643 |
-0.3127 |
| C5 |
-1.5270 |
0.4149 |
0.1903 |
|
1.5280 |
-0.4186 |
0.1735 |
| O6 |
-2.1193 |
-0.7220 |
-0.3950 |
|
2.1170 |
0.7249 |
-0.4022 |
| N7 |
0.3990 |
1.9336 |
0.2285 |
|
-0.3992 |
-1.9359 |
0.2075 |
| H8 |
2.5851 |
-1.1083 |
-0.1558 |
|
-2.5850 |
1.1125 |
-0.1223 |
| H9 |
-0.1350 |
0.7496 |
-1.3929 |
|
0.1237 |
-0.7323 |
-1.4031 |
| H10 |
-1.5192 |
0.3504 |
1.2857 |
|
1.5286 |
-0.3677 |
1.2696 |
| H11 |
-2.1298 |
1.2788 |
-0.0842 |
|
2.1278 |
-1.2796 |
-0.1164 |
| H12 |
-1.6652 |
-1.4964 |
-0.0475 |
|
1.6663 |
1.4954 |
-0.0416 |
| H13 |
1.2925 |
2.1813 |
-0.1739 |
|
-1.2960 |
-2.1778 |
-0.1911 |
| H14 |
0.5139 |
1.8922 |
1.2337 |
|
-0.5064 |
-1.9069 |
1.2139 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3461 |
1.2075 |
1.5314 |
2.5180 |
2.9539 |
2.5057 |
1.8838 |
2.1187 |
2.7883 |
3.4448 |
2.6485 |
2.7623 |
2.7278 |
| O2 |
1.3461 |
| 2.2398 |
2.3854 |
3.7158 |
4.2065 |
2.8748 |
0.9674 |
2.6490 |
4.0159 |
4.5040 |
3.9281 |
2.6316 |
3.1558 |
| O3 |
1.2075 |
2.2398 |
| 2.4411 |
2.8103 |
2.8694 |
3.4924 |
2.2945 |
3.0771 |
2.8239 |
3.8809 |
2.2091 |
3.8886 |
3.4963 |
| C4 |
1.5314 |
2.3854 |
2.4411 |
|
1.5319 |
2.4538 |
1.4604 |
3.2222 |
1.0929 |
2.1548 |
2.1317 |
2.6838 |
2.0600 |
2.0586 |
| C5 |
2.5180 |
3.7158 |
2.8103 |
1.5319 |
|
1.4092 |
2.4530 |
4.3988 |
2.1346 |
1.0973 |
1.0886 |
1.9310 |
3.3470 |
2.7270 |
| O6 |
2.9539 |
4.2065 |
2.8694 |
2.4538 |
1.4092 |
| 3.7125 |
4.7263 |
2.6643 |
2.0820 |
2.0248 |
0.9627 |
4.4853 |
4.0522 |
| N7 |
2.5057 |
2.8748 |
3.4924 |
1.4604 |
2.4530 |
3.7125 |
| 3.7656 |
2.0775 |
2.7025 |
2.6308 |
4.0127 |
1.0107 |
1.0125 |
| H8 |
1.8838 |
0.9674 |
2.2945 |
3.2222 |
4.3988 |
4.7263 |
3.7656 |
| 3.5187 |
4.5881 |
5.2852 |
4.2694 |
3.5345 |
3.9017 |
| H9 |
2.1187 |
2.6490 |
3.0771 |
1.0929 |
2.1346 |
2.6643 |
2.0775 |
3.5187 |
| 3.0414 |
2.4437 |
3.0325 |
2.3608 |
2.9369 |
| H10 |
2.7883 |
4.0159 |
2.8239 |
2.1548 |
1.0973 |
2.0820 |
2.7025 |
4.5881 |
3.0414 |
| 1.7640 |
2.2824 |
3.6590 |
2.5521 |
| H11 |
3.4448 |
4.5040 |
3.8809 |
2.1317 |
1.0886 |
2.0248 |
2.6308 |
5.2852 |
2.4437 |
1.7640 |
| 2.8141 |
3.5404 |
3.0170 |
| H12 |
2.6485 |
3.9281 |
2.2091 |
2.6838 |
1.9310 |
0.9627 |
4.0127 |
4.2694 |
3.0325 |
2.2824 |
2.8141 |
| 4.7212 |
4.2276 |
| H13 |
2.7623 |
2.6316 |
3.8886 |
2.0600 |
3.3470 |
4.4853 |
1.0107 |
3.5345 |
2.3608 |
3.6590 |
3.5404 |
4.7212 |
| 1.6343 |
| H14 |
2.7278 |
3.1558 |
3.4963 |
2.0586 |
2.7270 |
4.0522 |
1.0125 |
3.9017 |
2.9369 |
2.5521 |
3.0170 |
4.2276 |
1.6343 |
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Maximum atom distance is 5.2852Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.568 |
|
C1 |
C4 |
N7 |
113.732 |
|
O2 |
C1 |
O3 |
122.500 |
|
O2 |
C1 |
C4 |
111.826 |
|
O3 |
C1 |
C4 |
125.660 |
|
C4 |
C5 |
O6 |
113.025 |
|
C5 |
C4 |
N7 |
110.101 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.908 |
|
C1 |
C4 |
H9 |
106.477 |
|
C4 |
C5 |
H10 |
108.964 |
|
C4 |
C5 |
H11 |
107.674 |
|
C4 |
N7 |
H13 |
111.646 |
|
C4 |
N7 |
H14 |
111.409 |
|
C5 |
C4 |
H9 |
107.649 |
|
C5 |
O6 |
H12 |
107.507 |
|
O6 |
C5 |
H10 |
111.727 |
|
O6 |
C5 |
H11 |
107.621 |
|
N7 |
C4 |
H9 |
108.044 |
|
H10 |
C5 |
H11 |
107.602 |
|
H13 |
N7 |
H14 |
107.754 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.