|
penicillin; major conformer
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 |
643 |
10 |
|
|
| any polar X-H (X= N,O or S) |
7 |
5 |
|
|
* 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 |
243 |
4 |
|
|
| methylene |
18 |
1 |
|
|
| methyl |
59 |
2 |
|
|
| any aromatic C-H |
87 |
|
|
|
| substituted aromatic carbon |
2 |
1 |
|
|
| phenyl |
46 |
|
|
|
* 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 |
6 |
1 |
|
|
| any uncharged NH |
4 |
* |
|
|
| any cationic NH |
|
* |
|
|
| aromatic cationic N-H |
|
* |
|
|
| amide NH |
2 |
|
|
|
| uncharged C(sp2)/C(ar)-NH2 |
|
* |
|
|
| cationic RNH3 |
|
|
|
|
| cationic R3NH |
|
* |
|
|
* 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 |
1 |
4 |
|
|
| alcohol OH |
|
|
|
|
| phenol OH |
|
|
|
|
| water |
|
4 |
|
|
* 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 |
1 |
|
|
|
| cyano |
|
|
|
|
| pyramidal R3N |
22 |
* |
|
|
| uncharged planar R3N |
1 |
|
|
|
| cationic planar R3N |
|
|
|
|
|
| any terminal O |
71 |
2 |
|
|
| any C=O |
77 |
2 |
|
|
| amide C=O |
6 |
|
|
|
| ester C=O |
15 |
|
|
|
| carboxylate |
10 |
|
|
|
| aliphatic ether |
|
|
|
|
| linking O in esters |
4 |
|
|
|
| aromatic O |
1 |
|
|
|
| sulfoxide/sulfone O |
|
|
|
|
| nitro |
3 |
* |
|
|
* 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 |
18 |
|
|
|
| any C=S |
|
|
|
|
| aliphatic thioether |
17 |
|
|
|
| aromatic S |
|
|
|
|
* 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 |
|
|
|
|
| any C-Cl |
8 |
|
|
|
| any C-Br |
7 |
|
|
|
| any C-I |
2 |
|
|
|
| chloride ion |
|
|
|
|
| bromide ion |
|
|
|
|
| iodide 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
|
Alkali Metal
|
|
Links to statistical data |
Links to theoretical energy data |
| Contact Group |
CSD |
PDB |
Stats |
Theory |
| lithium ion |
|
|
|
|
| sodium ion |
6 |
|
|
|
| potassium ion |
10 |
|
|
|
| rubidium ion |
|
|
|
|
| cesuim ion |
2 |
|
|
|
* 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 |
1 |
2 |
|
|
| imidazole |
* |
|
|
|
| guanidinium |
* |
|
|
|
* This search has not been done.
|
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