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

charged carboxylic acid

(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			9995	9937
any polar X-H (X= N,O or S)			4997	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			4997	9938
methylene			1999	2734
methyl			1965	1625
any aromatic C-H			4977	2781
substituted aromatic carbon			2498	102
phenyl			1403	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			2498	*
amide NH			1317	1999
uncharged C(sp²)/C(ar)-NH2			964	*
cationic RNH3			1974	1527
cationic R3NH			1426	*

* 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			1515	1526
water			3331	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			1364	472
cyano			105
pyramidal R3N			119	*
uncharged planar R3N			420	32
cationic planar R3N			248
any terminal O			4997	2835
any C=O			4997	2835
amide C=O			1214	1698
ester C=O			163	1
carboxylate			2498	130
aliphatic ether			117
linking O in esters			84	1
aromatic O			91
sulfoxide/sulfone O			45
nitro			968	*

* 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			1011	240
any C=S			153
aliphatic thioether			84	203
aromatic S			223

* 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			1264
any C-Cl			783
any C-Br			162
any C-I			61
chloride ion			86
bromide ion			36
iodide ion			28

* 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			81
sodium ion			690
potassium ion			653
rubidium ion			228
cesuim ion			232

* 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			434	1575
imidazole			*	1665
guanidinium			*	1999

* This search has not been done.

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