pdb525 B
PDB Structure — Water (.pdb)
The same water molecule in PDB format with fixed-column HETATM coordinate records and a CONECT bond record — for testing molecular-structure parsers and viewers and PDB/MOL conversion.
Preview — first 10 linespdb
HEADER SAMPLE MOLECULE 01-JAN-26 0001
TITLE WATER (H2O) - PUBLISHED SAMPLE COORDINATES
REMARK 1 Sample fixture for parser testing, standard water geometry.
HETATM 1 O HOH A 1 0.000 0.000 0.000 1.00 0.00 O
HETATM 2 H1 HOH A 1 0.757 0.586 0.000 1.00 0.00 H
HETATM 3 H2 HOH A 1 -0.757 0.586 0.000 1.00 0.00 H
CONECT 1 2 3
MASTER 0 0 0 0 0 0 0 0 3 0 1 0
END
Specifications
- Format
- PDB (Protein Data Bank)
- Molecule
- H2O (water)
- Records
- HETATM, CONECT
- Atoms
- 3
What is a .pdb file?
A PDB file (.pdb, Protein Data Bank format) is a plain-text format for 3D molecular structures, using fixed-column ATOM and HETATM records for atom coordinates plus CONECT records for bonds. It is the classic format for proteins and small molecules in structural biology.
How to use this file
Use an example .pdb file to test molecular-structure parsers and viewers (PyMOL, Jmol, NGL), coordinate extraction, and PDB-to-mmCIF or PDB-to-MOL conversion.
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