MDL Molfile — Water (.mol)
An MDL Molfile (V2000) of a water molecule with standard geometry — a counts line, atom block with 2D coordinates, and bond block — for testing cheminformatics parsers and MOL/SDF converters.
Water
Novus 2D
3 2 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
M END
Specifications
- Format
- MDL Molfile V2000
- Molecule
- H2O (water)
- Atoms
- 3
- Bonds
- 2
What is a .mol file?
An MDL Molfile (.mol) is a plain-text chemical structure format describing a single molecule: a counts line, an atom block with element symbols and 2D or 3D coordinates, and a bond block listing connections and orders. It is a core part of the SDF format and is read by nearly every cheminformatics tool.
How to use this file
Use an example .mol file to test molecule parsers and viewers (RDKit, Open Babel, Jmol), structure-format converters (MOL to SMILES, SDF, or PDB), and cheminformatics pipelines.
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