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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
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7794 |
-0.5492 |
0.0003 |
|
0.7794 |
-0.5489 |
-0.0132 |
| O2 |
2.0696 |
-0.3469 |
-0.3607 |
|
2.0667 |
-0.3415 |
-0.3820 |
| O3 |
0.3916 |
-1.5728 |
0.5444 |
|
0.3963 |
-1.5798 |
0.5204 |
| C4 |
-0.0871 |
0.6818 |
-0.3106 |
|
-0.0897 |
0.6858 |
-0.3009 |
| C5 |
-1.5200 |
0.4463 |
0.1942 |
|
-1.5185 |
0.4433 |
0.2124 |
| O6 |
-2.1199 |
-0.6913 |
-0.3871 |
|
-2.1229 |
-0.6867 |
-0.3790 |
| N7 |
0.4462 |
1.9339 |
0.2269 |
|
0.4478 |
1.9308 |
0.2488 |
| H8 |
2.5573 |
-1.1607 |
-0.1151 |
|
2.5564 |
-1.1584 |
-0.1511 |
| H9 |
-0.1268 |
0.7703 |
-1.4170 |
|
-0.1384 |
0.7889 |
-1.4057 |
| H10 |
-1.4972 |
0.3885 |
1.3091 |
|
-1.4867 |
0.3708 |
1.3262 |
| H11 |
-2.1262 |
1.3297 |
-0.0823 |
|
-2.1270 |
1.3302 |
-0.0475 |
| H12 |
-1.6357 |
-1.4541 |
-0.0190 |
|
-1.6356 |
-1.4541 |
-0.0249 |
| H13 |
1.3620 |
2.1447 |
-0.1823 |
|
1.3602 |
2.1473 |
-0.1650 |
| H14 |
0.5786 |
1.8591 |
1.2422 |
|
0.5884 |
1.8428 |
1.2619 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3550 |
1.2224 |
1.5371 |
2.5131 |
2.9285 |
2.5156 |
1.8837 |
2.1380 |
2.7884 |
3.4611 |
2.5791 |
2.7623 |
2.7171 |
| O2 |
1.3550 |
| 2.2667 |
2.3900 |
3.7179 |
4.2037 |
2.8605 |
0.9800 |
2.6811 |
4.0065 |
4.5270 |
3.8823 |
2.5963 |
3.1079 |
| O3 |
1.2224 |
2.2667 |
| 2.4583 |
2.8024 |
2.8200 |
3.5215 |
2.3010 |
3.0994 |
2.8283 |
3.8932 |
2.1075 |
3.9102 |
3.5072 |
| C4 |
1.5371 |
2.3900 |
2.4583 |
|
1.5374 |
2.4543 |
1.4633 |
3.2288 |
1.1107 |
2.1675 |
2.1517 |
2.6543 |
2.0631 |
2.0592 |
| C5 |
2.5131 |
3.7179 |
2.8024 |
1.5374 |
|
1.4113 |
2.4658 |
4.3934 |
2.1546 |
1.1166 |
1.1065 |
1.9158 |
3.3664 |
2.7384 |
| O6 |
2.9285 |
4.2037 |
2.8200 |
2.4543 |
1.4113 |
| 3.7220 |
4.7085 |
2.6776 |
2.1049 |
2.0439 |
0.9756 |
4.4954 |
4.0548 |
| N7 |
2.5156 |
2.8605 |
3.5215 |
1.4633 |
2.4658 |
3.7220 |
| 3.7616 |
2.0940 |
2.7086 |
2.6605 |
3.9841 |
1.0249 |
1.0266 |
| H8 |
1.8837 |
0.9800 |
2.3010 |
3.2288 |
4.3934 |
4.7085 |
3.7616 |
| 3.5536 |
4.5681 |
5.3045 |
4.2044 |
3.5155 |
3.8570 |
| H9 |
2.1380 |
2.6811 |
3.0994 |
1.1107 |
2.1546 |
2.6776 |
2.0940 |
3.5536 |
| 3.0750 |
2.4682 |
3.0297 |
2.3728 |
2.9588 |
| H10 |
2.7884 |
4.0065 |
2.8283 |
2.1675 |
1.1166 |
2.1049 |
2.7086 |
4.5681 |
3.0750 |
| 1.7938 |
2.2755 |
3.6721 |
2.5449 |
| H11 |
3.4611 |
4.5270 |
3.8932 |
2.1517 |
1.1065 |
2.0439 |
2.6605 |
5.3045 |
2.4682 |
1.7938 |
| 2.8274 |
3.5835 |
3.0579 |
| H12 |
2.5791 |
3.8823 |
2.1075 |
2.6543 |
1.9158 |
0.9756 |
3.9841 |
4.2044 |
3.0297 |
2.2755 |
2.8274 |
| 4.6866 |
4.1799 |
| H13 |
2.7623 |
2.5963 |
3.9102 |
2.0631 |
3.3664 |
4.4954 |
1.0249 |
3.5155 |
2.3728 |
3.6721 |
3.5835 |
4.6866 |
| 1.6506 |
| H14 |
2.7171 |
3.1079 |
3.5072 |
2.0592 |
2.7384 |
4.0548 |
1.0266 |
3.8570 |
2.9588 |
2.5449 |
3.0579 |
4.1799 |
1.6506 |
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Maximum atom distance is 5.3045Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.651 |
|
C1 |
C4 |
N7 |
113.925 |
|
O2 |
C1 |
O3 |
123.071 |
|
O2 |
C1 |
C4 |
111.301 |
|
O3 |
C1 |
C4 |
125.582 |
|
C4 |
C5 |
O6 |
112.606 |
|
C5 |
C4 |
N7 |
110.498 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.441 |
|
C1 |
C4 |
H9 |
106.589 |
|
C4 |
C5 |
H10 |
108.468 |
|
C4 |
C5 |
H11 |
107.832 |
|
C4 |
N7 |
H13 |
110.796 |
|
C4 |
N7 |
H14 |
110.364 |
|
C5 |
C4 |
H9 |
107.816 |
|
C5 |
O6 |
H12 |
105.299 |
|
O6 |
C5 |
H10 |
112.223 |
|
O6 |
C5 |
H11 |
107.923 |
|
N7 |
C4 |
H9 |
108.104 |
|
H10 |
C5 |
H11 |
107.579 |
|
H13 |
N7 |
H14 |
107.131 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.