|
acetylamino
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/halide|
Alkali Metal|
Amino acid
General
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
any C,N,O,S or H |
2497 |
9994 |
|
|
any polar X-H (X= N,O or S) |
1965 |
6994 |
|
|
* This search has not been done.
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/halide|
Alkali Metal|
Amino acid
C,H only
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
any alkyl C-H |
1986 |
3342 |
|
|
methylene |
1248 |
933 |
|
|
methyl |
1237 |
1041 |
|
|
any aromatic C-H |
1971 |
2054 |
|
|
substituted aromatic carbon |
1326 |
372 |
|
|
phenyl |
999 |
310 |
|
|
* This search has not been done.
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/halide|
Alkali Metal|
Amino acid
N-H
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
any NH |
1998 |
2198 |
|
|
any uncharged NH |
1998 |
* |
|
|
any cationic NH |
110 |
* |
|
|
aromatic cationic N-H |
10 |
* |
|
|
amide NH |
1110 |
620 |
|
|
uncharged C(sp2)/C(ar)-NH2 |
253 |
* |
|
|
cationic RNH3 |
16 |
81 |
|
|
cationic R3NH |
1 |
* |
|
|
* This search has not been done.
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/halide|
Alkali Metal|
Amino acid
O-H
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
any OH |
1998 |
4758 |
|
|
alcohol OH |
695 |
383 |
|
|
phenol OH |
302 |
316 |
|
|
water |
836 |
4059 |
|
|
* This search has not been done.
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/halide|
Alkali Metal|
Amino acid
Other N or O
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
aromatic or sp2 N |
609 |
66 |
|
|
cyano |
118 |
|
|
|
pyramidal R3N |
17 |
* |
|
|
uncharged planar R3N |
76 |
7 |
|
|
cationic planar R3N |
3 |
|
|
|
any terminal O |
1978 |
2244 |
|
|
any C=O |
1986 |
2244 |
|
|
amide C=O |
1106 |
1092 |
|
|
ester C=O |
658 |
|
|
|
carboxylate |
79 |
624 |
|
|
aliphatic ether |
75 |
|
|
|
linking O in esters |
302 |
|
|
|
aromatic O |
55 |
|
|
|
sulfoxide/sulfone O |
74 |
|
|
|
nitro |
265 |
* |
|
|
* This search has not been done.
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/halide|
Alkali Metal|
Amino acid
Sulfur
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
any S |
697 |
79 |
|
|
any C=S |
103 |
|
|
|
aliphatic thioether |
15 |
41 |
|
|
aromatic S |
180 |
|
|
|
* This search has not been done.
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/halide|
Alkali Metal|
Amino acid
Halo/Halide
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
any C-F |
449 |
|
|
|
any C-Cl |
422 |
|
|
|
any C-Br |
182 |
|
|
|
any C-I |
141 |
|
|
|
chloride ion |
38 |
|
|
|
bromide ion |
9 |
|
|
|
iodide ion |
6 |
|
|
|
* This search has not been done.
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/Halide|
Alkali Metal|
Amino acid
Alkali Metal
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
lithium ion |
1 |
|
|
|
sodium ion |
6 |
|
|
|
potassium ion |
3 |
|
|
|
rubidium ion |
|
|
|
|
cesuim ion |
|
|
|
|
* This search has not been done.
General|
C,H only|
N-H|
O-H|
Other N or O|
Sulfur|
Halo/halide|
Alkali Metal|
Amino acid
Amino acid
|
Links to statistical data |
Links to theoretical energy data |
Contact Group |
CSD |
PDB |
Stats |
Theory |
CONH2 |
294 |
871 |
|
|
imidazole |
* |
210 |
|
|
guanidinium |
* |
417 |
|
|
* This search has not been done.
|
|