CCDC

   IsoStar 2023.3

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




aliphatic oxymethylene; anti aliphatic oxymethylene; gauche aromatic oxymethylene; anti aromatic oxymethylene; gauche

aliphatic oxymethylene; anti



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 9913 9995    
any polar X-H (X= N,O or S) 4416 9995  
* 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 4990 6564  
methylene 1998 2044  
methyl 1997 1617  
any aromatic C-H 4996 2998  
substituted aromatic carbon 2498 503  
phenyl 1427 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

N-H
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any NH 1439 3640  
any uncharged NH 659 *  
any cationic NH 228 *  
aromatic cationic N-H 20 *  
amide NH 145 403  
uncharged C(sp2)/C(ar)-NH2 73 *  
cationic RNH3 65 1575  
cationic R3NH 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

O-H
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any OH 2976 7359  
alcohol OH 1116 461  
phenol OH 358 404  
water 505 6494  
* 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 767 74  
cyano 713    
pyramidal R3N 24 *  
uncharged planar R3N 203 8  
cationic planar R3N 31    
any terminal O 4949 3647  
any C=O 2879 3647  
amide C=O 279 1677  
ester C=O 783    
carboxylate 120 764  
aliphatic ether 2410    
linking O in esters 229    
aromatic O 46    
sulfoxide/sulfone O 131    
nitro 526 *  
* 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 953 107  
any C=S 151    
aliphatic thioether 67 71  
aromatic S 89    
* 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 2695 1  
any C-Cl 1016    
any C-Br 336    
any C-I 106    
chloride ion 183    
bromide ion 64    
iodide ion 97    
* 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 9    
sodium ion 25    
potassium ion 91    
rubidium ion 16    
cesuim ion 47    
* 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 49 763  
imidazole * 456    
guanidinium * 721    
* 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