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

uncharged aromatic amino; pyramidal

(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			9969	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			4186	6081
methylene			299	1514
methyl			1001	2753
any aromatic C-H			4996	1951
substituted aromatic carbon			1049	176
phenyl			425	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			3411	1595
any uncharged NH			2109	*
any cationic NH			285	*
aromatic cationic N-H			46	*
amide NH			67	733
uncharged C(sp²)/C(ar)-NH2			1115	*
cationic RNH3			101	43
cationic R3NH			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

O-H
Links to statistical data			Links to theoretical energy data
Contact Group			CSD	PDB	Stats	Theory
any OH			2208	7041
alcohol OH			238	721
phenol OH			395	520
water			605	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			742	47
cyano			146
pyramidal R3N			15	*
uncharged planar R3N			31	9
cationic planar R3N			2
any terminal O			2534	4997
any C=O			1196	4997
amide C=O			120	1999
ester C=O			102
carboxylate			223	2498
aliphatic ether			139
linking O in esters			27
aromatic O			9
sulfoxide/sulfone O			98
nitro			270	*

* 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			781	477
any C=S			58
aliphatic thioether			5	320
aromatic S			17

* 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			242
any C-Cl			231
any C-Br			62
any C-I			58
chloride ion			98
bromide ion			19
iodide 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

Alkali Metal
Links to statistical data			Links to theoretical energy data
Contact Group			CSD	PDB	Stats	Theory
lithium ion			7
sodium ion			6
potassium ion			14
rubidium ion			8
cesuim ion			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

Amino acid
Links to statistical data			Links to theoretical energy data
Contact Group			CSD	PDB	Stats	Theory
CONH2			29	1453
imidazole			*	448
guanidinium			*	962

* This search has not been done.

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