|
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
HSEh1PBE/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7109 |
-0.5811 |
0.0032 |
|
-0.7097 |
0.5823 |
0.0153 |
| O2 |
2.0272 |
-0.4642 |
-0.3264 |
|
-2.0287 |
0.4716 |
-0.3058 |
| O3 |
0.2263 |
-1.5789 |
0.5246 |
|
-0.2195 |
1.5730 |
0.5447 |
| C4 |
-0.0436 |
0.6953 |
-0.3247 |
|
0.0399 |
-0.6915 |
-0.3331 |
| C5 |
-1.4665 |
0.5369 |
0.1924 |
|
1.4669 |
-0.5417 |
0.1752 |
| O6 |
-2.0985 |
-0.6121 |
-0.3770 |
|
2.0968 |
0.6128 |
-0.3853 |
| N7 |
0.5777 |
1.9077 |
0.2155 |
|
-0.5796 |
-1.9091 |
0.1974 |
| H8 |
2.5240 |
-1.2899 |
-0.1026 |
|
-2.5224 |
1.2955 |
-0.0687 |
| H9 |
-0.0787 |
0.7773 |
-1.4171 |
|
0.0668 |
-0.7607 |
-1.4267 |
| H10 |
-1.4209 |
0.4998 |
1.2940 |
|
1.4295 |
-0.5175 |
1.2775 |
| H11 |
-2.0247 |
1.4305 |
-0.0915 |
|
2.0214 |
-1.4329 |
-0.1233 |
| H12 |
-1.6483 |
-1.4094 |
-0.0115 |
|
1.6507 |
1.4066 |
-0.0072 |
| H13 |
1.4870 |
2.0990 |
-0.2097 |
|
-1.4924 |
-2.0938 |
-0.2233 |
| H14 |
0.6727 |
1.8741 |
1.2339 |
|
-0.6670 |
-1.8872 |
1.2168 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3620 |
1.2256 |
1.5185 |
2.4549 |
2.8352 |
2.5014 |
1.9497 |
2.1181 |
2.7164 |
3.3969 |
2.5004 |
2.7983 |
2.7466 |
| O2 |
1.3620 |
| 2.2825 |
2.3734 |
3.6711 |
4.1287 |
2.8321 |
0.9893 |
2.6770 |
3.9300 |
4.4792 |
3.8081 |
2.6221 |
3.1203 |
| O3 |
1.2256 |
2.2825 |
| 2.4425 |
2.7299 |
2.6744 |
3.5179 |
2.3992 |
3.0684 |
2.7616 |
3.8083 |
1.9571 |
3.9567 |
3.5532 |
| C4 |
1.5185 |
2.3734 |
2.4425 |
|
1.5222 |
2.4361 |
1.4656 |
3.2532 |
1.0961 |
2.1343 |
2.1260 |
2.6651 |
2.0800 |
2.0813 |
| C5 |
2.4549 |
3.6711 |
2.7299 |
1.5222 |
|
1.4296 |
2.4614 |
4.3987 |
2.1388 |
1.1032 |
1.0912 |
1.9654 |
3.3653 |
2.7293 |
| O6 |
2.8352 |
4.1287 |
2.6744 |
2.4361 |
1.4296 |
| 3.7233 |
4.6801 |
2.6630 |
2.1185 |
2.0638 |
0.9860 |
4.4982 |
4.0566 |
| N7 |
2.5014 |
2.8321 |
3.5179 |
1.4656 |
2.4614 |
3.7233 |
| 3.7569 |
2.0915 |
2.6720 |
2.6636 |
4.0013 |
1.0219 |
1.0233 |
| H8 |
1.9497 |
0.9893 |
2.3992 |
3.2532 |
4.3987 |
4.6801 |
3.7569 |
| 3.5744 |
4.5515 |
5.3002 |
4.1750 |
3.5457 |
3.9018 |
| H9 |
2.1181 |
2.6770 |
3.0684 |
1.0961 |
2.1388 |
2.6630 |
2.0915 |
3.5744 |
| 3.0379 |
2.4435 |
3.0366 |
2.3783 |
2.9657 |
| H10 |
2.7164 |
3.9300 |
2.7616 |
2.1343 |
1.1032 |
2.1185 |
2.6720 |
4.5515 |
3.0379 |
| 1.7749 |
2.3241 |
3.6434 |
2.5051 |
| H11 |
3.3969 |
4.4792 |
3.8083 |
2.1260 |
1.0912 |
2.0638 |
2.6636 |
5.3002 |
2.4435 |
1.7749 |
| 2.8659 |
3.5768 |
3.0380 |
| H12 |
2.5004 |
3.8081 |
1.9571 |
2.6651 |
1.9654 |
0.9860 |
4.0013 |
4.1750 |
3.0366 |
2.3241 |
2.8659 |
| 4.7094 |
4.2094 |
| H13 |
2.7983 |
2.6221 |
3.9567 |
2.0800 |
3.3653 |
4.4982 |
1.0219 |
3.5457 |
2.3783 |
3.6434 |
3.5768 |
4.7094 |
| 1.6726 |
| H14 |
2.7466 |
3.1203 |
3.5532 |
2.0813 |
2.7293 |
4.0566 |
1.0233 |
3.9018 |
2.9657 |
2.5051 |
3.0380 |
4.2094 |
1.6726 |
|
Maximum atom distance is 5.3002Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
107.675 |
|
C1 |
C4 |
N7 |
113.898 |
|
O2 |
C1 |
O3 |
123.701 |
|
O2 |
C1 |
C4 |
110.845 |
|
O3 |
C1 |
C4 |
125.431 |
|
C4 |
C5 |
O6 |
111.197 |
|
C5 |
C4 |
N7 |
110.927 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
111.041 |
|
C1 |
C4 |
H9 |
107.100 |
|
C4 |
C5 |
H10 |
107.705 |
|
C4 |
C5 |
H11 |
107.733 |
|
C4 |
N7 |
H13 |
112.252 |
|
C4 |
N7 |
H14 |
112.270 |
|
C5 |
C4 |
H9 |
108.447 |
|
C5 |
O6 |
H12 |
107.482 |
|
O6 |
C5 |
H10 |
112.893 |
|
O6 |
C5 |
H11 |
109.167 |
|
N7 |
C4 |
H9 |
108.606 |
|
H10 |
C5 |
H11 |
107.966 |
|
H13 |
N7 |
H14 |
109.736 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.