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charged amino	uncharged aliphatic amino	uncharged aromatic amino; planar	uncharged aromatic amino; pyramidal

uncharged aromatic amino; planar

(PDB scatterplots for planar and pyramidal aromatic amino 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			9950	9995
any polar X-H (X= N,O or S)			4996	8789

* 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			4996	6081
methylene			1998	1514
methyl			1998	2753
any aromatic C-H			4996	1951
substituted aromatic carbon			2498	176
phenyl			1421	1203

* 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			4996	1595
any uncharged NH			3777	*
any cationic NH			1273	*
aromatic cationic N-H			1058	*
amide NH			114	733
uncharged C(sp²)/C(ar)-NH2			1767	*
cationic RNH3			62	43
cationic R3NH			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

O-H
Links to statistical data			Links to theoretical energy data
Contact Group			CSD	PDB	Stats	Theory
any OH			4996	7041
alcohol OH			1005	721
phenol OH			452	520
water			3328	5800

* 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	47
cyano			914
pyramidal R3N			29	*
uncharged planar R3N			261	9
cationic planar R3N			30
any terminal O			4996	4997
any C=O			4996	4997
amide C=O			254	1999
ester C=O			313
carboxylate			2498	2498
aliphatic ether			461
linking O in esters			79
aromatic O			45
sulfoxide/sulfone O			544
nitro			1579	*

* 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			2881	477
any C=S			214
aliphatic thioether			16	320
aromatic S			85

* 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			782
any C-Cl			890
any C-Br			343
any C-I			92
chloride ion			653
bromide ion			210
iodide ion			65

* 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			14
potassium ion			14
rubidium ion			12
cesuim ion			10

* 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			107	1453
imidazole			*	448
guanidinium			*	962

* This search has not been done.

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