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aromatic N, all	aromatic N, in 5-rings	aromatic N, in 6-rings	aromatic N-H, charged	aromatic N-H, uncharged, in 5-rings

aromatic N, in 6-rings

(PDB scatterplots include both protonated and unprotonated aromatic N groups in 6-rings, 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			9993	9976
any polar X-H (X= N,O or S)			4955	9993

* 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			4978	9993
methylene			1959	3088
methyl			1982	4467
any aromatic C-H			4994	3331
substituted aromatic carbon				728
phenyl			1408	1406

* 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	6362
any uncharged NH			4980	*
any cationic NH			2336	*
aromatic cationic N-H			1278	*
amide NH			1663	1998
uncharged C(sp²)/C(ar)-NH2			1050	*
cationic RNH3			267	339
cationic R3NH			24	*

* 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			4973	6194
alcohol OH			3136	595
phenol OH			3329	382
water			3309	5217

* 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			2103	52
cyano			1822
pyramidal R3N			29	*
uncharged planar R3N			1159	21
cationic planar R3N			87
any terminal O			4599	4745
any C=O			4996	4745
amide C=O			1657	1991
ester C=O			884
carboxylate			777	1492
aliphatic ether			228
linking O in esters			406
aromatic O			234
sulfoxide/sulfone O			263
nitro			1305	*

* 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			3140	501
any C=S			826
aliphatic thioether			55	466
aromatic S			664

* 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			3498	1
any C-Cl			4873
any C-Br			1275
any C-I			1595
chloride ion			502
bromide ion			119
iodide ion			111

* 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			16
sodium ion			145
potassium ion			115
rubidium ion			40
cesuim ion			38

* 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			638	875
imidazole			*	856
guanidinium			*	1491

* This search has not been done.

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