|
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
CCD/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7895 |
-0.5551 |
0.0133 |
|
-0.7887 |
0.5558 |
0.0266 |
| O2 |
2.1009 |
-0.3716 |
-0.3702 |
|
-2.1032 |
0.3790 |
-0.3495 |
| O3 |
0.3952 |
-1.5898 |
0.5650 |
|
-0.3888 |
1.5827 |
0.5888 |
| C4 |
-0.0802 |
0.6753 |
-0.3073 |
|
0.0770 |
-0.6713 |
-0.3167 |
| C5 |
-1.5286 |
0.4692 |
0.1950 |
|
1.5294 |
-0.4735 |
0.1773 |
| O6 |
-2.1728 |
-0.6855 |
-0.3933 |
|
2.1707 |
0.6880 |
-0.4006 |
| N7 |
0.4697 |
1.9436 |
0.2250 |
|
-0.4705 |
-1.9458 |
0.2028 |
| H8 |
2.6761 |
-1.1405 |
-0.1764 |
|
-2.6758 |
1.1460 |
-0.1412 |
| H9 |
-0.1178 |
0.7557 |
-1.4057 |
|
0.1063 |
-0.7372 |
-1.4163 |
| H10 |
-1.5259 |
0.4206 |
1.3013 |
|
1.5351 |
-0.4395 |
1.2842 |
| H11 |
-2.1049 |
1.3551 |
-0.0974 |
|
2.1023 |
-1.3563 |
-0.1310 |
| H12 |
-1.8072 |
-1.5228 |
-0.0532 |
|
1.8088 |
1.5212 |
-0.0467 |
| H13 |
1.3545 |
2.2155 |
-0.2035 |
|
-1.3589 |
-2.2110 |
-0.2225 |
| H14 |
0.5664 |
1.9505 |
1.2425 |
|
-0.5596 |
-1.9660 |
1.2209 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3786 |
1.2372 |
1.5404 |
2.5408 |
2.9929 |
2.5279 |
1.9844 |
2.1342 |
2.8235 |
3.4697 |
2.7720 |
2.8359 |
2.7997 |
| O2 |
1.3786 |
| 2.2953 |
2.4202 |
3.7682 |
4.2853 |
2.8940 |
0.9797 |
2.6955 |
4.0713 |
4.5546 |
4.0865 |
2.6978 |
3.2167 |
| O3 |
1.2372 |
2.2953 |
| 2.4733 |
2.8420 |
2.8863 |
3.5505 |
2.4401 |
3.1061 |
2.8765 |
3.9194 |
2.2885 |
3.9990 |
3.6086 |
| C4 |
1.5404 |
2.4202 |
2.4733 |
|
1.5468 |
2.4976 |
1.4813 |
3.3033 |
1.1020 |
2.1777 |
2.1460 |
2.8069 |
2.1075 |
2.1085 |
| C5 |
2.5408 |
3.7682 |
2.8420 |
1.5468 |
|
1.4472 |
2.4835 |
4.5175 |
2.1528 |
1.1074 |
1.0966 |
2.0266 |
3.3942 |
2.7713 |
| O6 |
2.9929 |
4.2853 |
2.8863 |
2.4976 |
1.4472 |
| 3.7785 |
4.8750 |
2.7064 |
2.1246 |
2.0631 |
0.9749 |
4.5710 |
4.1385 |
| N7 |
2.5279 |
2.8940 |
3.5505 |
1.4813 |
2.4835 |
3.7785 |
| 3.8133 |
2.1012 |
2.7314 |
2.6605 |
4.1566 |
1.0201 |
1.0221 |
| H8 |
1.9844 |
0.9797 |
2.4401 |
3.3033 |
4.5175 |
4.8750 |
3.8133 |
| 3.5935 |
4.7199 |
5.3937 |
4.5013 |
3.6070 |
4.0023 |
| H9 |
2.1342 |
2.6955 |
3.1061 |
1.1020 |
2.1528 |
2.7064 |
2.1012 |
3.5935 |
| 3.0697 |
2.4534 |
3.1424 |
2.3967 |
2.9847 |
| H10 |
2.8235 |
4.0713 |
2.8765 |
2.1777 |
1.1074 |
2.1246 |
2.7314 |
4.7199 |
3.0697 |
| 1.7790 |
2.3855 |
3.7126 |
2.5927 |
| H11 |
3.4697 |
4.5546 |
3.9194 |
2.1460 |
1.0966 |
2.0631 |
2.6605 |
5.3937 |
2.4534 |
1.7790 |
| 2.8936 |
3.5663 |
3.0472 |
| H12 |
2.7720 |
4.0865 |
2.2885 |
2.8069 |
2.0266 |
0.9749 |
4.1566 |
4.5013 |
3.1424 |
2.3855 |
2.8936 |
| 4.8984 |
4.4019 |
| H13 |
2.8359 |
2.6978 |
3.9990 |
2.1075 |
3.3942 |
4.5710 |
1.0201 |
3.6070 |
2.3967 |
3.7126 |
3.5663 |
4.8984 |
| 1.6680 |
| H14 |
2.7997 |
3.2167 |
3.6086 |
2.1085 |
2.7713 |
4.1385 |
1.0221 |
4.0023 |
2.9847 |
2.5927 |
3.0472 |
4.4019 |
1.6680 |
|
Maximum atom distance is 5.3937Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.773 |
|
C1 |
C4 |
N7 |
113.548 |
|
O2 |
C1 |
O3 |
122.590 |
|
O2 |
C1 |
C4 |
111.892 |
|
O3 |
C1 |
C4 |
125.509 |
|
C4 |
C5 |
O6 |
113.025 |
|
C5 |
C4 |
N7 |
110.182 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
113.512 |
|
C1 |
C4 |
H9 |
106.558 |
|
C4 |
C5 |
H10 |
109.150 |
|
C4 |
C5 |
H11 |
107.329 |
|
C4 |
N7 |
H13 |
113.535 |
|
C4 |
N7 |
H14 |
113.488 |
|
C5 |
C4 |
H9 |
107.542 |
|
C5 |
O6 |
H12 |
112.116 |
|
O6 |
C5 |
H10 |
111.851 |
|
O6 |
C5 |
H11 |
107.594 |
|
N7 |
C4 |
H9 |
107.958 |
|
H10 |
C5 |
H11 |
107.641 |
|
H13 |
N7 |
H14 |
109.528 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.