CCDC

   IsoStar 2023.3

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


Home

Ligand
   Terminal
     C,H only
    N,C,H only
    O,C,H only
    N,O,C,H only
    Si-containing
    P-containing
    S-containing
    Se-containing
    Halo-containing

  Acyclic links
     C,H only
    N,C,H only
    O,C,H only
    N,O,C,H only
    P-containing
    S-containing
    Se-containing

  Ring systems
     Phenyls
    C,H only
    N,C,H only
    O,C,H only
    N,O,C,H only
    S-containing
    Nucleic acid
    bases

  Solvates, etc.
     Inorganic
    Organic

Protein
     Terminal
    Links
    Ring systems

Custom Plots




benzoquinone

benzoquinone



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 9987 746    
any polar X-H (X= N,O or S) 1210 122  
* 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 4104 348  
methylene 283 98  
methyl 995 100  
any aromatic C-H 3139 88  
substituted aromatic carbon 1216 34  
phenyl 220 39  
* 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 537 85  
any uncharged NH 260 *  
any cationic NH 204 *  
aromatic cationic N-H 110 *  
amide NH 20 45  
uncharged C(sp2)/C(ar)-NH2 55 *  
cationic RNH3 15 4  
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 673 37  
alcohol OH 26 11  
phenol OH 207 9  
water 120 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


Other N or O
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
aromatic or sp2 N 98 28  
cyano 92    
pyramidal R3N 4 *  
uncharged planar R3N 46    
cationic planar R3N 8    
any terminal O 1340 57  
any C=O 1374 57  
amide C=O 17 43  
ester C=O 35    
carboxylate 1 6  
aliphatic ether 4    
linking O in esters 19    
aromatic O 4    
sulfoxide/sulfone O 1    
nitro 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

Sulfur
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any S 228 2  
any C=S 2    
aliphatic thioether   2    
aromatic S        
* 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 77    
any C-Cl 539    
any C-Br 144    
any C-I 55    
chloride ion 8    
bromide ion        
iodide ion 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

Alkali Metal
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
lithium ion 2    
sodium ion 4    
potassium ion 4    
rubidium ion 12    
cesuim ion 29    
* 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 1  
imidazole * 32    
guanidinium * 6    
* 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