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Question 5:
What are the names of the different file formats used to save the molecular structures?
Draw a molecule containing C, N and O in ChemSketch. Save this molecule in different file formats.
Use this example to explain the different features of these file formats.

The names of different file formats used to save the molecular structures are MOL,PDB and X,Y,Z formats.
FORMALDEHYDE OXIME molecule in different file format


This view is displayed in MOL format.You can turn off the rotation by using the pop-up menu.
 Formaldehyde oxime molecule in mol format.
ACD/Labs0812041141
3 2 0 0 0 0 0 0 0 0 1 V2000
9.5792 -6.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5468 -7.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6438 -6.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
M END
Description:
In this format there is show the no. of atom and the whole number of bonds in this molecule.
There is also information about connectivity in this molecule, whether it is single or double bond.


This view is displayed in PDB format.
 Formaldehyde oxime molecule in pdb format.
REMARK Accelrys ViewerPro PDB file
REMARK Created: Thu Aug 12 11:43:58 Malay Peninsula Standard Time 2004
ATOM 1 N1 MOL 1 9.579 -6.193 0.000 1.00 0.00
ATOM 2 C2 MOL 1 8.547 -7.981 0.000 1.00 0.00
ATOM 3 O3 MOL 1 11.644 -6.193 0.000 1.00 0.00
TER
Description:
The most important feature is the coordinates of each atom in x,y and z directions. There is also theline number that denote the specific atom in the molecule. At the end, this format is terminate by the word 'TER'.


This view is displayed in XYZ format.You can turn off the rotation.
Formaldehyde oxime molecule in xyz format.
3
NoName 0.000000
N 9.5792 -6.1930 0.0000
C 8.5468 -7.9810 0.0000
O 11.6438 -6.1930 0.0000
Description:
In this format, it present the atomic mass of each atom and the X, Y and Z direction.