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charged carboxylic acid	uncharged carboxylic acid; cis	uncharged carboxylic acid; trans

uncharged carboxylic acid; cis

(PDB scatterplots for all the above groups are identical, because the groups are indistinguishable in protein crystal structures; More Information)

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			9994	9937
any polar X-H (X= N,O or S)			4985	9995

* 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			4985	9938
methylene			1975	2734
methyl			1994	1625
any aromatic C-H			4997	2781
substituted aromatic carbon			2489	102
phenyl			1417	745

* 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			4997	8574
any uncharged NH			4997	*
any cationic NH			4997	*
aromatic cationic N-H			1296	*
amide NH			1463	1999
uncharged C(sp²)/C(ar)-NH2			1719	*
cationic RNH3			1998	1527
cationic R3NH			264	*

* 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			4997	9995
alcohol OH			3331	1571
phenol OH			1389	1526
water			3290	8162

* 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			3331	472
cyano			309
pyramidal R3N			209	*
uncharged planar R3N			1141	32
cationic planar R3N			139
any terminal O			4997	2835
any C=O			4997	2835
amide C=O			1665	1698
ester C=O			683	1
carboxylate			2498	130
aliphatic ether			442
linking O in esters			392	1
aromatic O			166
sulfoxide/sulfone O			510
nitro			1563	*

* 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			2605	240
any C=S			175
aliphatic thioether			161	203
aromatic S			372

* 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			2183
any C-Cl			1744
any C-Br			695
any C-I			217
chloride ion			923
bromide ion			219
iodide ion			56

* 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			18
sodium ion			84
potassium ion			162
rubidium ion			46
cesuim ion			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

Amino acid
Links to statistical data			Links to theoretical energy data
Contact Group			CSD	PDB	Stats	Theory
CONH2			1665	1575
imidazole			*	1665
guanidinium			*	1999

* This search has not been done.

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