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carboxylic acid (D,E), charged	carboxylic acid (D,E), uncharged; cis	carboxylic acid (D,E), uncharged; trans

carboxylic acid (D,E), charged

(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			9992	9985
any polar X-H (X= N,O or S)			4973	9994

* 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			4983	9994
methylene			1941	1937
methyl			735	1175
any aromatic C-H			2043	1427
substituted aromatic carbon			219	150
phenyl			334	281

* 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			4979	4842
any uncharged NH			565	*
any cationic NH			4146	*
aromatic cationic N-H			399	*
amide NH			61	823
uncharged C(sp²)/C(ar)-NH2			67	*
cationic RNH3			1063	498
cationic R3NH			121	*

* 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			4393	9994
alcohol OH			349	4982
phenol OH			113	376
water			1394	9975

* 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			101	1006
cyano			4	65
pyramidal R3N			7	*
uncharged planar R3N			24	120
cationic planar R3N			9	53
any terminal O			1500	2004
any C=O			1533	2004
amide C=O			65	662
ester C=O			8	83
carboxylate			638	582
aliphatic ether			8
linking O in esters			4	62
aromatic O			2	27
sulfoxide/sulfone O			3	6
nitro			7	*

* 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			43	304
any C=S			41	13
aliphatic thioether			1	66
aromatic S			17	54

* 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			25	257
any C-Cl			64	152
any C-Br			4	23
any C-I			2	8
chloride ion			1	18
bromide ion			1	1
iodide ion				2

* 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			14	5
sodium ion			146	106
potassium ion			73	19
rubidium ion			63	2
cesuim ion			49

* 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			22	336
imidazole			*	169
guanidinium			*	798

* This search has not been done.

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