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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
CCD/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7972 |
-0.5327 |
0.0182 |
|
-0.7968 |
0.5327 |
0.0312 |
| O2 |
2.0689 |
-0.3297 |
-0.3854 |
|
-2.0717 |
0.3355 |
-0.3651 |
| O3 |
0.4330 |
-1.5505 |
0.5721 |
|
-0.4277 |
1.5433 |
0.5952 |
| C4 |
-0.0932 |
0.6677 |
-0.3059 |
|
0.0905 |
-0.6637 |
-0.3151 |
| C5 |
-1.5202 |
0.4267 |
0.1901 |
|
1.5214 |
-0.4298 |
0.1727 |
| O6 |
-2.1172 |
-0.7120 |
-0.3972 |
|
2.1145 |
0.7160 |
-0.4046 |
| N7 |
0.4082 |
1.9298 |
0.2306 |
|
-0.4075 |
-1.9324 |
0.2091 |
| H8 |
2.5846 |
-1.1174 |
-0.1625 |
|
-2.5851 |
1.1205 |
-0.1281 |
| H9 |
-0.1252 |
0.7484 |
-1.3962 |
|
0.1139 |
-0.7305 |
-1.4066 |
| H10 |
-1.5190 |
0.3657 |
1.2855 |
|
1.5288 |
-0.3828 |
1.2689 |
| H11 |
-2.1169 |
1.2912 |
-0.0952 |
|
2.1154 |
-1.2909 |
-0.1282 |
| H12 |
-1.6847 |
-1.4946 |
-0.0386 |
|
1.6852 |
1.4942 |
-0.0326 |
| H13 |
1.3025 |
2.1775 |
-0.1740 |
|
-1.3050 |
-2.1745 |
-0.1917 |
| H14 |
0.5207 |
1.8875 |
1.2376 |
|
-0.5121 |
-1.9029 |
1.2174 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3496 |
1.2147 |
1.5293 |
2.5141 |
2.9493 |
2.5020 |
1.8892 |
2.1195 |
2.7889 |
3.4397 |
2.6624 |
2.7636 |
2.7241 |
| O2 |
1.3496 |
| 2.2547 |
2.3824 |
3.7129 |
4.2036 |
2.8710 |
0.9675 |
2.6454 |
4.0186 |
4.4981 |
3.9455 |
2.6302 |
3.1539 |
| O3 |
1.2147 |
2.2547 |
| 2.4429 |
2.8054 |
2.8542 |
3.4971 |
2.3144 |
3.0774 |
2.8269 |
3.8759 |
2.2047 |
3.9001 |
3.5029 |
| C4 |
1.5293 |
2.3824 |
2.4429 |
|
1.5298 |
2.4512 |
1.4603 |
3.2214 |
1.0938 |
2.1579 |
2.1280 |
2.6980 |
2.0604 |
2.0609 |
| C5 |
2.5141 |
3.7129 |
2.8054 |
1.5298 |
|
1.4135 |
2.4454 |
4.3997 |
2.1368 |
1.0972 |
1.0885 |
1.9418 |
3.3415 |
2.7197 |
| O6 |
2.9493 |
4.2036 |
2.8542 |
2.4512 |
1.4135 |
| 3.7083 |
4.7250 |
2.6644 |
2.0859 |
2.0258 |
0.9634 |
4.4826 |
4.0483 |
| N7 |
2.5020 |
2.8710 |
3.4971 |
1.4603 |
2.4454 |
3.7083 |
| 3.7651 |
2.0801 |
2.6970 |
2.6250 |
4.0224 |
1.0123 |
1.0141 |
| H8 |
1.8892 |
0.9675 |
2.3144 |
3.2214 |
4.3997 |
4.7250 |
3.7651 |
| 3.5136 |
4.5974 |
5.2830 |
4.2877 |
3.5355 |
3.9050 |
| H9 |
2.1195 |
2.6454 |
3.0774 |
1.0938 |
2.1368 |
2.6644 |
2.0801 |
3.5136 |
| 3.0465 |
2.4402 |
3.0506 |
2.3610 |
2.9414 |
| H10 |
2.7889 |
4.0186 |
2.8269 |
2.1579 |
1.0972 |
2.0859 |
2.6970 |
4.5974 |
3.0465 |
| 1.7665 |
2.2894 |
3.6570 |
2.5453 |
| H11 |
3.4397 |
4.4981 |
3.8759 |
2.1280 |
1.0885 |
2.0258 |
2.6250 |
5.2830 |
2.4402 |
1.7665 |
| 2.8197 |
3.5333 |
3.0148 |
| H12 |
2.6624 |
3.9455 |
2.2047 |
2.6980 |
1.9418 |
0.9634 |
4.0224 |
4.2877 |
3.0506 |
2.2894 |
2.8197 |
| 4.7356 |
4.2345 |
| H13 |
2.7636 |
2.6302 |
3.9001 |
2.0604 |
3.3415 |
4.4826 |
1.0123 |
3.5355 |
2.3610 |
3.6570 |
3.5333 |
4.7356 |
| 1.6395 |
| H14 |
2.7241 |
3.1539 |
3.5029 |
2.0609 |
2.7197 |
4.0483 |
1.0141 |
3.9050 |
2.9414 |
2.5453 |
3.0148 |
4.2345 |
1.6395 |
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Maximum atom distance is 5.2830Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.538 |
|
C1 |
C4 |
N7 |
113.617 |
|
O2 |
C1 |
O3 |
123.021 |
|
O2 |
C1 |
C4 |
111.547 |
|
O3 |
C1 |
C4 |
125.432 |
|
C4 |
C5 |
O6 |
112.716 |
|
C5 |
C4 |
N7 |
109.718 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
108.112 |
|
C1 |
C4 |
H9 |
106.627 |
|
C4 |
C5 |
H10 |
109.353 |
|
C4 |
C5 |
H11 |
107.535 |
|
C4 |
N7 |
H13 |
111.594 |
|
C4 |
N7 |
H14 |
111.516 |
|
C5 |
C4 |
H9 |
107.911 |
|
C5 |
O6 |
H12 |
108.066 |
|
O6 |
C5 |
H10 |
111.749 |
|
O6 |
C5 |
H11 |
107.421 |
|
N7 |
C4 |
H9 |
108.207 |
|
H10 |
C5 |
H11 |
107.845 |
|
H13 |
N7 |
H14 |
108.008 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.