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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
B3LYP/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7987 |
-0.5543 |
0.0132 |
|
-0.7983 |
-0.5549 |
-0.0144 |
| O2 |
2.1149 |
-0.3689 |
-0.3749 |
|
-2.1114 |
-0.3762 |
0.3866 |
| O3 |
0.4084 |
-1.5975 |
0.5705 |
|
-0.4114 |
-1.5900 |
-0.5889 |
| C4 |
-0.0847 |
0.6843 |
-0.3111 |
|
0.0865 |
0.6801 |
0.3197 |
| C5 |
-1.5415 |
0.4615 |
0.1923 |
|
1.5395 |
0.4657 |
-0.1982 |
| O6 |
-2.1812 |
-0.6981 |
-0.3945 |
|
2.1849 |
-0.7010 |
0.3676 |
| N7 |
0.4606 |
1.9592 |
0.2294 |
|
-0.4643 |
1.9617 |
-0.1991 |
| H8 |
2.6940 |
-1.1424 |
-0.1787 |
|
-2.6914 |
-1.1476 |
0.1846 |
| H9 |
-0.1195 |
0.7634 |
-1.4102 |
|
0.1300 |
0.7443 |
1.4194 |
| H10 |
-1.5441 |
0.4107 |
1.3007 |
|
1.5333 |
0.4300 |
-1.3072 |
| H11 |
-2.1223 |
1.3445 |
-0.1023 |
|
2.1218 |
1.3452 |
0.1037 |
| H12 |
-1.8061 |
-1.5361 |
-0.0476 |
|
1.8079 |
-1.5347 |
0.0123 |
| H13 |
1.3489 |
2.2432 |
-0.1941 |
|
-1.3494 |
2.2389 |
0.2353 |
| H14 |
0.5538 |
1.9689 |
1.2510 |
|
-0.5657 |
1.9851 |
-1.2196 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3846 |
1.2455 |
1.5555 |
2.5575 |
3.0111 |
2.5454 |
1.9937 |
2.1460 |
2.8421 |
3.4859 |
2.7844 |
2.8586 |
2.8211 |
| O2 |
1.3846 |
| 2.3055 |
2.4395 |
3.7921 |
4.3087 |
2.9192 |
0.9860 |
2.7104 |
4.0992 |
4.5786 |
4.1041 |
2.7281 |
3.2473 |
| O3 |
1.2455 |
2.3055 |
| 2.4954 |
2.8608 |
2.9062 |
3.5734 |
2.4480 |
3.1265 |
2.8945 |
3.9385 |
2.2999 |
4.0274 |
3.6336 |
| C4 |
1.5555 |
2.4395 |
2.4954 |
|
1.5574 |
2.5126 |
1.4882 |
3.3279 |
1.1025 |
2.1915 |
2.1521 |
2.8219 |
2.1211 |
2.1208 |
| C5 |
2.5575 |
3.7921 |
2.8608 |
1.5574 |
|
1.4484 |
2.5006 |
4.5442 |
2.1636 |
1.1096 |
1.0972 |
2.0293 |
3.4173 |
2.7899 |
| O6 |
3.0111 |
4.3087 |
2.9062 |
2.5126 |
1.4484 |
| 3.7986 |
4.9001 |
2.7236 |
2.1234 |
2.0642 |
0.9815 |
4.5992 |
4.1593 |
| N7 |
2.5454 |
2.9192 |
3.5734 |
1.4882 |
2.5006 |
3.7986 |
| 3.8438 |
2.1106 |
2.7504 |
2.6757 |
4.1752 |
1.0242 |
1.0259 |
| H8 |
1.9937 |
0.9860 |
2.4480 |
3.3279 |
4.5442 |
4.9001 |
3.8438 |
| 3.6144 |
4.7500 |
5.4210 |
4.5192 |
3.6431 |
4.0379 |
| H9 |
2.1460 |
2.7104 |
3.1265 |
1.1025 |
2.1636 |
2.7236 |
2.1106 |
3.6144 |
| 3.0827 |
2.4616 |
3.1606 |
2.4134 |
2.9980 |
| H10 |
2.8421 |
4.0992 |
2.8945 |
2.1915 |
1.1096 |
2.1234 |
2.7504 |
4.7500 |
3.0827 |
| 1.7818 |
2.3825 |
3.7366 |
2.6138 |
| H11 |
3.4859 |
4.5786 |
3.9385 |
2.1521 |
1.0972 |
2.0642 |
2.6757 |
5.4210 |
2.4616 |
1.7818 |
| 2.8984 |
3.5868 |
3.0632 |
| H12 |
2.7844 |
4.1041 |
2.2999 |
2.8219 |
2.0293 |
0.9815 |
4.1752 |
4.5192 |
3.1606 |
2.3825 |
2.8984 |
| 4.9253 |
4.4204 |
| H13 |
2.8586 |
2.7281 |
4.0274 |
2.1211 |
3.4173 |
4.5992 |
1.0242 |
3.6431 |
2.4134 |
3.7366 |
3.5868 |
4.9253 |
| 1.6720 |
| H14 |
2.8211 |
3.2473 |
3.6336 |
2.1208 |
2.7899 |
4.1593 |
1.0259 |
4.0379 |
2.9980 |
2.6138 |
3.0632 |
4.4204 |
1.6720 |
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Maximum atom distance is 5.4210Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.483 |
|
C1 |
C4 |
N7 |
113.474 |
|
O2 |
C1 |
O3 |
122.377 |
|
O2 |
C1 |
C4 |
112.010 |
|
O3 |
C1 |
C4 |
125.607 |
|
C4 |
C5 |
O6 |
113.375 |
|
C5 |
C4 |
N7 |
110.361 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
113.422 |
|
C1 |
C4 |
H9 |
106.431 |
|
C4 |
C5 |
H10 |
109.367 |
|
C4 |
C5 |
H11 |
107.052 |
|
C4 |
N7 |
H13 |
113.900 |
|
C4 |
N7 |
H14 |
113.765 |
|
C5 |
C4 |
H9 |
107.636 |
|
C5 |
O6 |
H12 |
111.815 |
|
O6 |
C5 |
H10 |
111.529 |
|
O6 |
C5 |
H11 |
107.562 |
|
N7 |
C4 |
H9 |
108.190 |
|
H10 |
C5 |
H11 |
107.688 |
|
H13 |
N7 |
H14 |
109.288 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.