IsoStar 2023.3

Home Ligand Terminal Ligand Acyclic Links Ligand Ring Systems Ligand Solvates Protein Plots Custom Plots Help


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, all

(PDB scatterplots for charged aromatic N-H groups and 'aromatic N, all' 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			9996	9996
any polar X-H (X= N,O or S)			4970	9996

* 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			4998	9974
methylene			1948	2351
methyl			1964	3562
any aromatic C-H			4973	3164
substituted aromatic carbon			2471	1099
phenyl			1404	1413

* 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			4998	5176
any uncharged NH			4998	*
any cationic NH			3435	*
aromatic cationic N-H			1668	*
amide NH			1614	1980
uncharged C(sp²)/C(ar)-NH2			1438	*
cationic RNH3			337	641
cationic R3NH			26	*

* 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			4962	6933
alcohol OH			3324	694
phenol OH			3326	350
water			3304	5889

* 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			2077	32
cyano			2436
pyramidal R3N			43	*
uncharged planar R3N			1497	12
cationic planar R3N			124
any terminal O			4525	3589
any C=O			4998	3589
amide C=O			1661	1985
ester C=O			1450
carboxylate			905	934
aliphatic ether			316
linking O in esters			653
aromatic O			574
sulfoxide/sulfone O			350
nitro			2495	*

* 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			3453	556
any C=S			1030
aliphatic thioether			92	460
aromatic S			2390

* 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			4998	1
any C-Cl			4998
any C-Br			1815
any C-I			1907
chloride ion			613
bromide ion			140
iodide ion			125

* 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			18
sodium ion			194
potassium ion			222
rubidium ion			42
cesuim ion			50

* 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			867	1351
imidazole			*	793
guanidinium			*	1549

* This search has not been done.

		Copyright © 2023 The Cambridge Crystallographic Data Centre 12 Union Road, Cambridge, CB2 1EZ, UK, +44 1223 336408 Registered in England No.2155347 Registered Charity No.800579