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

uncharged aliphatic amino

(PDB scatterplots include both charged and uncharged aliphatic amino groups, 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	2224
any polar X-H (X= N,O or S)			2959	1160

* 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			4968	246
methylene			505	89
methyl			390	49
any aromatic C-H			1492	178
substituted aromatic carbon			378	28
phenyl			300	40

* 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			1669	98
any uncharged NH			146	*
any cationic NH			364	*
aromatic cationic N-H				*
amide NH			22	17
uncharged C(sp²)/C(ar)-NH2			14	*
cationic RNH3			169	17
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			1290	1042
alcohol OH			404	93
phenol OH			147	149
water			413	800

* 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			103	13
cyano			40
pyramidal R3N			5	*
uncharged planar R3N			13	4
cationic planar R3N
any terminal O			646	806
any C=O			458	806
amide C=O			63	222
ester C=O			63
carboxylate			78	489
aliphatic ether			22
linking O in esters			27
aromatic O			4
sulfoxide/sulfone O			13
nitro			36	*

* 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			246	31
any C=S			20
aliphatic thioether			3	21
aromatic S			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

Halo/Halide
Links to statistical data			Links to theoretical energy data
Contact Group			CSD	PDB	Stats	Theory
any C-F			74
any C-Cl			20
any C-Br			8
any C-I			6
chloride ion			66
bromide ion			39
iodide ion			42

* 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			5
potassium ion			38
rubidium ion			9
cesuim ion			9

* 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			45	139
imidazole			*	65
guanidinium			*	30

* This search has not been done.

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