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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
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8205 |
-0.4655 |
0.0428 |
|
-0.8192 |
0.4661 |
0.0580 |
| O2 |
2.0191 |
-0.3443 |
-0.5946 |
|
-2.0239 |
0.3575 |
-0.5702 |
| O3 |
0.5929 |
-1.3574 |
0.8366 |
|
-0.5826 |
1.3444 |
0.8642 |
| C4 |
-0.1301 |
0.6750 |
-0.3214 |
|
0.1259 |
-0.6699 |
-0.3336 |
| C5 |
-1.5631 |
0.3459 |
0.1115 |
|
1.5634 |
-0.3503 |
0.0914 |
| O6 |
-2.0379 |
-0.8760 |
-0.4411 |
|
2.0353 |
0.8797 |
-0.4455 |
| N7 |
0.2853 |
1.9433 |
0.2944 |
|
-0.2862 |
-1.9474 |
0.2651 |
| H8 |
2.5810 |
-1.0705 |
-0.2736 |
|
-2.5814 |
1.0793 |
-0.2321 |
| H9 |
-0.1033 |
0.8010 |
-1.4086 |
|
0.0888 |
-0.7780 |
-1.4225 |
| H10 |
-1.6153 |
0.3329 |
1.2106 |
|
1.6257 |
-0.3555 |
1.1900 |
| H11 |
-2.2195 |
1.1410 |
-0.2498 |
|
2.2150 |
-1.1405 |
-0.2890 |
| H12 |
-1.5587 |
-1.5868 |
0.0075 |
|
1.5616 |
1.5839 |
0.0191 |
| H13 |
1.1939 |
2.2327 |
-0.0541 |
|
-1.1985 |
-2.2295 |
-0.0797 |
| H14 |
0.3682 |
1.8360 |
1.3024 |
|
-0.3596 |
-1.8566 |
1.2755 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3630 |
1.2155 |
1.5288 |
2.5189 |
2.9280 |
2.4804 |
1.8883 |
2.1364 |
2.8168 |
3.4508 |
2.6304 |
2.7257 |
2.6624 |
| O2 |
1.3630 |
| 2.2603 |
2.3944 |
3.7159 |
4.0946 |
3.0050 |
0.9727 |
2.5454 |
4.1142 |
4.5046 |
3.8350 |
2.7594 |
3.3284 |
| O3 |
1.2155 |
2.2603 |
| 2.4483 |
2.8417 |
2.9640 |
3.3591 |
2.2951 |
3.1913 |
2.8058 |
3.9155 |
2.3172 |
3.7475 |
3.2350 |
| C4 |
1.5288 |
2.3944 |
2.4483 |
|
1.5327 |
2.4616 |
1.4698 |
3.2248 |
1.0948 |
2.1610 |
2.1419 |
2.6954 |
2.0618 |
2.0574 |
| C5 |
2.5189 |
3.7159 |
2.8417 |
1.5327 |
|
1.4226 |
2.4499 |
4.3964 |
2.1562 |
1.1005 |
1.0925 |
1.9355 |
3.3450 |
2.7146 |
| O6 |
2.9280 |
4.0946 |
2.9640 |
2.4616 |
1.4226 |
| 3.7265 |
4.6260 |
2.7370 |
2.0900 |
2.0342 |
0.9675 |
4.5010 |
4.0230 |
| N7 |
2.4804 |
3.0050 |
3.3591 |
1.4698 |
2.4499 |
3.7265 |
| 3.8309 |
2.0871 |
2.6543 |
2.6859 |
3.9931 |
1.0153 |
1.0171 |
| H8 |
1.8883 |
0.9727 |
2.2951 |
3.2248 |
4.3964 |
4.6260 |
3.8309 |
| 3.4636 |
4.6671 |
5.2855 |
4.1812 |
3.5894 |
3.9785 |
| H9 |
2.1364 |
2.5454 |
3.1913 |
1.0948 |
2.1562 |
2.7370 |
2.0871 |
3.4636 |
| 3.0604 |
2.4366 |
3.1346 |
2.3595 |
2.9399 |
| H10 |
2.8168 |
4.1142 |
2.8058 |
2.1610 |
1.1005 |
2.0900 |
2.6543 |
4.6671 |
3.0604 |
| 1.7751 |
2.2663 |
3.6195 |
2.4904 |
| H11 |
3.4508 |
4.5046 |
3.9155 |
2.1419 |
1.0925 |
2.0342 |
2.6859 |
5.2855 |
2.4366 |
1.7751 |
| 2.8185 |
3.5891 |
3.0965 |
| H12 |
2.6304 |
3.8350 |
2.3172 |
2.6954 |
1.9355 |
0.9675 |
3.9931 |
4.1812 |
3.1346 |
2.2663 |
2.8185 |
| 4.7085 |
4.1359 |
| H13 |
2.7257 |
2.7594 |
3.7475 |
2.0618 |
3.3450 |
4.5010 |
1.0153 |
3.5894 |
2.3595 |
3.6195 |
3.5891 |
4.7085 |
| 1.6369 |
| H14 |
2.6624 |
3.3284 |
3.2350 |
2.0574 |
2.7146 |
4.0230 |
1.0171 |
3.9785 |
2.9399 |
2.4904 |
3.0965 |
4.1359 |
1.6369 |
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Maximum atom distance is 5.2855Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.723 |
|
C1 |
C4 |
N7 |
111.608 |
|
O2 |
C1 |
O3 |
122.367 |
|
O2 |
C1 |
C4 |
111.661 |
|
O3 |
C1 |
C4 |
125.913 |
|
C4 |
C5 |
O6 |
112.754 |
|
C5 |
C4 |
N7 |
109.346 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.697 |
|
C1 |
C4 |
H9 |
107.889 |
|
C4 |
C5 |
H10 |
109.204 |
|
C4 |
C5 |
H11 |
108.181 |
|
C4 |
N7 |
H13 |
110.802 |
|
C4 |
N7 |
H14 |
110.315 |
|
C5 |
C4 |
H9 |
109.152 |
|
C5 |
O6 |
H12 |
106.597 |
|
O6 |
C5 |
H10 |
111.225 |
|
O6 |
C5 |
H11 |
107.227 |
|
N7 |
C4 |
H9 |
108.045 |
|
H10 |
C5 |
H11 |
108.084 |
|
H13 |
N7 |
H14 |
107.297 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.