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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
M06-2X/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7010 |
-0.5861 |
0.0048 |
|
-0.6994 |
0.5877 |
0.0168 |
| O2 |
2.0228 |
-0.4930 |
-0.3185 |
|
-2.0238 |
0.5016 |
-0.2980 |
| O3 |
0.1946 |
-1.5738 |
0.5223 |
|
-0.1868 |
1.5681 |
0.5420 |
| C4 |
-0.0367 |
0.7004 |
-0.3287 |
|
0.0325 |
-0.6966 |
-0.3370 |
| C5 |
-1.4617 |
0.5530 |
0.1926 |
|
1.4616 |
-0.5587 |
0.1755 |
| O6 |
-2.0921 |
-0.6021 |
-0.3760 |
|
2.0908 |
0.6013 |
-0.3843 |
| N7 |
0.6018 |
1.9090 |
0.2112 |
|
-0.6050 |
-1.9099 |
0.1935 |
| H8 |
2.5162 |
-1.3233 |
-0.0979 |
|
-2.5135 |
1.3305 |
-0.0641 |
| H9 |
-0.0681 |
0.7782 |
-1.4205 |
|
0.0558 |
-0.7618 |
-1.4299 |
| H10 |
-1.4172 |
0.5137 |
1.2923 |
|
1.4253 |
-0.5321 |
1.2758 |
| H11 |
-2.0171 |
1.4470 |
-0.0917 |
|
2.0128 |
-1.4507 |
-0.1233 |
| H12 |
-1.6529 |
-1.4089 |
-0.0129 |
|
1.6563 |
1.4049 |
-0.0087 |
| H13 |
1.5139 |
2.0934 |
-0.2147 |
|
-1.5207 |
-2.0871 |
-0.2278 |
| H14 |
0.6946 |
1.8845 |
1.2316 |
|
-0.6904 |
-1.8970 |
1.2147 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3640 |
1.2246 |
1.5201 |
2.4515 |
2.8189 |
2.5057 |
1.9619 |
2.1177 |
2.7118 |
3.3957 |
2.4936 |
2.8087 |
2.7585 |
| O2 |
1.3640 |
| 2.2842 |
2.3803 |
3.6738 |
4.1167 |
2.8407 |
0.9907 |
2.6837 |
3.9296 |
4.4873 |
3.8004 |
2.6380 |
3.1336 |
| O3 |
1.2246 |
2.2842 |
| 2.4392 |
2.7157 |
2.6419 |
3.5204 |
2.4161 |
3.0619 |
2.7474 |
3.7939 |
1.9305 |
3.9664 |
3.5656 |
| C4 |
1.5201 |
2.3803 |
2.4392 |
|
1.5245 |
2.4338 |
1.4697 |
3.2659 |
1.0950 |
2.1373 |
2.1297 |
2.6760 |
2.0875 |
2.0908 |
| C5 |
2.4515 |
3.6738 |
2.7157 |
1.5245 |
|
1.4335 |
2.4692 |
4.4078 |
2.1436 |
1.1012 |
1.0902 |
1.9818 |
3.3753 |
2.7390 |
| O6 |
2.8189 |
4.1167 |
2.6419 |
2.4338 |
1.4335 |
| 3.7293 |
4.6727 |
2.6632 |
2.1174 |
2.0700 |
0.9877 |
4.5049 |
4.0661 |
| N7 |
2.5057 |
2.8407 |
3.5204 |
1.4697 |
2.4692 |
3.7293 |
| 3.7694 |
2.0952 |
2.6817 |
2.6766 |
4.0178 |
1.0234 |
1.0248 |
| H8 |
1.9619 |
0.9907 |
2.4161 |
3.2659 |
4.4078 |
4.6727 |
3.7694 |
| 3.5839 |
4.5584 |
5.3128 |
4.1708 |
3.5626 |
3.9212 |
| H9 |
2.1177 |
2.6837 |
3.0619 |
1.0950 |
2.1436 |
2.6632 |
2.0952 |
3.5839 |
| 3.0412 |
2.4518 |
3.0457 |
2.3846 |
2.9731 |
| H10 |
2.7118 |
3.9296 |
2.7474 |
2.1373 |
1.1012 |
2.1174 |
2.6817 |
4.5584 |
3.0412 |
| 1.7738 |
2.3357 |
3.6548 |
2.5184 |
| H11 |
3.3957 |
4.4873 |
3.7939 |
2.1297 |
1.0902 |
2.0700 |
2.6766 |
5.3128 |
2.4518 |
1.7738 |
| 2.8801 |
3.5918 |
3.0490 |
| H12 |
2.4936 |
3.8004 |
1.9305 |
2.6760 |
1.9818 |
0.9877 |
4.0178 |
4.1708 |
3.0457 |
2.3357 |
2.8801 |
| 4.7260 |
4.2316 |
| H13 |
2.8087 |
2.6380 |
3.9664 |
2.0875 |
3.3753 |
4.5049 |
1.0234 |
3.5626 |
2.3846 |
3.6548 |
3.5918 |
4.7260 |
| 1.6752 |
| H14 |
2.7585 |
3.1336 |
3.5656 |
2.0908 |
2.7390 |
4.0661 |
1.0248 |
3.9212 |
2.9731 |
2.5184 |
3.0490 |
4.2316 |
1.6752 |
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Maximum atom distance is 5.3128Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
107.261 |
|
C1 |
C4 |
N7 |
113.867 |
|
O2 |
C1 |
O3 |
123.779 |
|
O2 |
C1 |
C4 |
111.129 |
|
O3 |
C1 |
C4 |
125.075 |
|
C4 |
C5 |
O6 |
110.692 |
|
C5 |
C4 |
N7 |
111.100 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
111.876 |
|
C1 |
C4 |
H9 |
107.027 |
|
C4 |
C5 |
H10 |
107.886 |
|
C4 |
C5 |
H11 |
107.922 |
|
C4 |
N7 |
H13 |
112.486 |
|
C4 |
N7 |
H14 |
112.672 |
|
C5 |
C4 |
H9 |
108.724 |
|
C5 |
O6 |
H12 |
108.472 |
|
O6 |
C5 |
H10 |
112.652 |
|
O6 |
C5 |
H11 |
109.463 |
|
N7 |
C4 |
H9 |
108.682 |
|
H10 |
C5 |
H11 |
108.076 |
|
H13 |
N7 |
H14 |
109.750 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.