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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
B3PW91/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7247 |
-0.5777 |
0.0046 |
|
-0.7237 |
0.5787 |
0.0171 |
| O2 |
2.0400 |
-0.4450 |
-0.3352 |
|
-2.0417 |
0.4520 |
-0.3142 |
| O3 |
0.2584 |
-1.5833 |
0.5319 |
|
-0.2519 |
1.5771 |
0.5529 |
| C4 |
-0.0510 |
0.6930 |
-0.3217 |
|
0.0475 |
-0.6892 |
-0.3304 |
| C5 |
-1.4786 |
0.5226 |
0.1938 |
|
1.4793 |
-0.5271 |
0.1762 |
| O6 |
-2.1120 |
-0.6261 |
-0.3810 |
|
2.1100 |
0.6276 |
-0.3895 |
| N7 |
0.5572 |
1.9168 |
0.2177 |
|
-0.5585 |
-1.9184 |
0.1988 |
| H8 |
2.5490 |
-1.2647 |
-0.1134 |
|
-2.5478 |
1.2697 |
-0.0786 |
| H9 |
-0.0874 |
0.7758 |
-1.4144 |
|
0.0754 |
-0.7589 |
-1.4243 |
| H10 |
-1.4367 |
0.4838 |
1.2960 |
|
1.4458 |
-0.5015 |
1.2791 |
| H11 |
-2.0407 |
1.4147 |
-0.0890 |
|
2.0377 |
-1.4165 |
-0.1217 |
| H12 |
-1.6644 |
-1.4263 |
-0.0169 |
|
1.6665 |
1.4240 |
-0.0124 |
| H13 |
1.4640 |
2.1207 |
-0.2089 |
|
-1.4688 |
-2.1159 |
-0.2232 |
| H14 |
0.6547 |
1.8864 |
1.2366 |
|
-0.6482 |
-1.9002 |
1.2188 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3649 |
1.2275 |
1.5241 |
2.4700 |
2.8632 |
2.5091 |
1.9530 |
2.1225 |
2.7325 |
3.4096 |
2.5354 |
2.8060 |
2.7558 |
| O2 |
1.3649 |
| 2.2850 |
2.3806 |
3.6874 |
4.1562 |
2.8429 |
0.9901 |
2.6797 |
3.9511 |
4.4912 |
3.8453 |
2.6326 |
3.1345 |
| O3 |
1.2275 |
2.2850 |
| 2.4507 |
2.7507 |
2.7145 |
3.5268 |
2.4010 |
3.0779 |
2.7803 |
3.8287 |
2.0058 |
3.9650 |
3.5626 |
| C4 |
1.5241 |
2.3806 |
2.4507 |
|
1.5274 |
2.4478 |
1.4691 |
3.2613 |
1.0965 |
2.1403 |
2.1292 |
2.6810 |
2.0847 |
2.0857 |
| C5 |
2.4700 |
3.6874 |
2.7507 |
1.5274 |
|
1.4322 |
2.4676 |
4.4171 |
2.1415 |
1.1037 |
1.0917 |
1.9690 |
3.3727 |
2.7384 |
| O6 |
2.8632 |
4.1562 |
2.7145 |
2.4478 |
1.4322 |
| 3.7349 |
4.7122 |
2.6707 |
2.1214 |
2.0629 |
0.9865 |
4.5125 |
4.0724 |
| N7 |
2.5091 |
2.8429 |
3.5268 |
1.4691 |
2.4676 |
3.7349 |
| 3.7681 |
2.0930 |
2.6818 |
2.6636 |
4.0208 |
1.0226 |
1.0241 |
| H8 |
1.9530 |
0.9901 |
2.4010 |
3.2613 |
4.4171 |
4.7122 |
3.7681 |
| 3.5787 |
4.5749 |
5.3146 |
4.2177 |
3.5563 |
3.9166 |
| H9 |
2.1225 |
2.6797 |
3.0779 |
1.0965 |
2.1415 |
2.6707 |
2.0930 |
3.5787 |
| 3.0418 |
2.4454 |
3.0479 |
2.3809 |
2.9685 |
| H10 |
2.7325 |
3.9511 |
2.7803 |
2.1403 |
1.1037 |
2.1214 |
2.6818 |
4.5749 |
3.0418 |
| 1.7748 |
2.3290 |
3.6549 |
2.5189 |
| H11 |
3.4096 |
4.4912 |
3.8287 |
2.1292 |
1.0917 |
2.0629 |
2.6636 |
5.3146 |
2.4454 |
1.7748 |
| 2.8668 |
3.5770 |
3.0406 |
| H12 |
2.5354 |
3.8453 |
2.0058 |
2.6810 |
1.9690 |
0.9865 |
4.0208 |
4.2177 |
3.0479 |
2.3290 |
2.8668 |
| 4.7334 |
4.2336 |
| H13 |
2.8060 |
2.6326 |
3.9650 |
2.0847 |
3.3727 |
4.5125 |
1.0226 |
3.5563 |
2.3809 |
3.6549 |
3.5770 |
4.7334 |
| 1.6731 |
| H14 |
2.7558 |
3.1345 |
3.5626 |
2.0857 |
2.7384 |
4.0724 |
1.0241 |
3.9166 |
2.9685 |
2.5189 |
3.0406 |
4.2336 |
1.6731 |
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Maximum atom distance is 5.3146Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
108.084 |
|
C1 |
C4 |
N7 |
113.904 |
|
O2 |
C1 |
O3 |
123.547 |
|
O2 |
C1 |
C4 |
110.860 |
|
O3 |
C1 |
C4 |
125.570 |
|
C4 |
C5 |
O6 |
111.558 |
|
C5 |
C4 |
N7 |
110.857 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
111.052 |
|
C1 |
C4 |
H9 |
107.048 |
|
C4 |
C5 |
H10 |
107.787 |
|
C4 |
C5 |
H11 |
107.610 |
|
C4 |
N7 |
H13 |
112.338 |
|
C4 |
N7 |
H14 |
112.332 |
|
C5 |
C4 |
H9 |
108.285 |
|
C5 |
O6 |
H12 |
107.568 |
|
O6 |
C5 |
H10 |
112.916 |
|
O6 |
C5 |
H11 |
108.894 |
|
N7 |
C4 |
H9 |
108.463 |
|
H10 |
C5 |
H11 |
107.881 |
|
H13 |
N7 |
H14 |
109.666 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.