|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CID/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7290 |
-0.5771 |
0.0067 |
|
-0.7285 |
0.5775 |
0.0195 |
| O2 |
2.0451 |
-0.4445 |
-0.3270 |
|
-2.0472 |
0.4500 |
-0.3057 |
| O3 |
0.2660 |
-1.5820 |
0.5226 |
|
-0.2607 |
1.5756 |
0.5441 |
| C4 |
-0.0523 |
0.6872 |
-0.3240 |
|
0.0493 |
-0.6832 |
-0.3329 |
| C5 |
-1.4823 |
0.5282 |
0.1933 |
|
1.4834 |
-0.5316 |
0.1753 |
| O6 |
-2.1211 |
-0.6284 |
-0.3724 |
|
2.1186 |
0.6314 |
-0.3811 |
| N7 |
0.5595 |
1.9153 |
0.2134 |
|
-0.5594 |
-1.9173 |
0.1941 |
| H8 |
2.5657 |
-1.2487 |
-0.1163 |
|
-2.5655 |
1.2519 |
-0.0809 |
| H9 |
-0.0870 |
0.7637 |
-1.4111 |
|
0.0754 |
-0.7463 |
-1.4211 |
| H10 |
-1.4478 |
0.4962 |
1.2888 |
|
1.4574 |
-0.5131 |
1.2713 |
| H11 |
-2.0392 |
1.4139 |
-0.0976 |
|
2.0372 |
-1.4141 |
-0.1309 |
| H12 |
-1.7073 |
-1.4372 |
-0.0132 |
|
1.7083 |
1.4360 |
-0.0087 |
| H13 |
1.4590 |
2.1194 |
-0.2115 |
|
-1.4623 |
-2.1156 |
-0.2263 |
| H14 |
0.6530 |
1.8957 |
1.2261 |
|
-0.6450 |
-1.9103 |
1.2077 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3642 |
1.2207 |
1.5227 |
2.4792 |
2.8757 |
2.5067 |
1.9595 |
2.1152 |
2.7449 |
3.4115 |
2.5838 |
2.8021 |
2.7582 |
| O2 |
1.3642 |
| 2.2761 |
2.3833 |
3.6959 |
4.1705 |
2.8403 |
0.9809 |
2.6797 |
3.9619 |
4.4931 |
3.8941 |
2.6326 |
3.1348 |
| O3 |
1.2207 |
2.2761 |
| 2.4428 |
2.7601 |
2.7218 |
3.5231 |
2.4099 |
3.0604 |
2.8006 |
3.8307 |
2.0499 |
3.9576 |
3.5692 |
| C4 |
1.5227 |
2.3833 |
2.4428 |
|
1.5290 |
2.4521 |
1.4735 |
3.2627 |
1.0903 |
2.1413 |
2.1276 |
2.7108 |
2.0852 |
2.0883 |
| C5 |
2.4792 |
3.6959 |
2.7601 |
1.5290 |
|
1.4373 |
2.4685 |
4.4317 |
2.1393 |
1.0965 |
1.0859 |
1.9890 |
3.3686 |
2.7380 |
| O6 |
2.8757 |
4.1705 |
2.7218 |
2.4521 |
1.4373 |
| 3.7415 |
4.7346 |
2.6748 |
2.1161 |
2.0623 |
0.9769 |
4.5159 |
4.0770 |
| N7 |
2.5067 |
2.8403 |
3.5231 |
1.4735 |
2.4685 |
3.7415 |
| 3.7609 |
2.0936 |
2.6832 |
2.6649 |
4.0533 |
1.0155 |
1.0172 |
| H8 |
1.9595 |
0.9809 |
2.4099 |
3.2627 |
4.4317 |
4.7346 |
3.7609 |
| 3.5725 |
4.5965 |
5.3193 |
4.2784 |
3.5466 |
3.9177 |
| H9 |
2.1152 |
2.6797 |
3.0604 |
1.0903 |
2.1393 |
2.6748 |
2.0936 |
3.5725 |
| 3.0353 |
2.4411 |
3.0698 |
2.3805 |
2.9638 |
| H10 |
2.7449 |
3.9619 |
2.8006 |
2.1413 |
1.0965 |
2.1161 |
2.6832 |
4.5965 |
3.0353 |
| 1.7647 |
2.3454 |
3.6518 |
2.5251 |
| H11 |
3.4115 |
4.4931 |
3.8307 |
2.1276 |
1.0859 |
2.0623 |
2.6649 |
5.3193 |
2.4411 |
1.7647 |
| 2.8716 |
3.5704 |
3.0384 |
| H12 |
2.5838 |
3.8941 |
2.0499 |
2.7108 |
1.9890 |
0.9769 |
4.0533 |
4.2784 |
3.0698 |
2.3454 |
2.8716 |
| 4.7660 |
4.2679 |
| H13 |
2.8021 |
2.6326 |
3.9576 |
2.0852 |
3.3686 |
4.5159 |
1.0155 |
3.5466 |
2.3805 |
3.6518 |
3.5704 |
4.7660 |
| 1.6633 |
| H14 |
2.7582 |
3.1348 |
3.5692 |
2.0883 |
2.7380 |
4.0770 |
1.0172 |
3.9177 |
2.9638 |
2.5251 |
3.0384 |
4.2679 |
1.6633 |
|
Maximum atom distance is 5.3193Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
108.666 |
|
C1 |
C4 |
N7 |
113.559 |
|
O2 |
C1 |
O3 |
123.320 |
|
O2 |
C1 |
C4 |
111.173 |
|
O3 |
C1 |
C4 |
125.498 |
|
C4 |
C5 |
O6 |
111.480 |
|
C5 |
C4 |
N7 |
110.589 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
112.319 |
|
C1 |
C4 |
H9 |
106.923 |
|
C4 |
C5 |
H10 |
108.159 |
|
C4 |
C5 |
H11 |
107.702 |
|
C4 |
N7 |
H13 |
112.503 |
|
C4 |
N7 |
H14 |
112.661 |
|
C5 |
C4 |
H9 |
108.359 |
|
C5 |
O6 |
H12 |
109.468 |
|
O6 |
C5 |
H10 |
112.568 |
|
O6 |
C5 |
H11 |
108.846 |
|
N7 |
C4 |
H9 |
108.566 |
|
H10 |
C5 |
H11 |
107.912 |
|
H13 |
N7 |
H14 |
109.823 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.