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2.17 Check

Use the radio buttons to control the range of entries to be checked:

All entries: Apply checks to all entries in file

This entry: Apply checks only to this entry

Correct entries: Apply checks only to correct (green) entries

Erroneous entries: Apply checks only to yellow/red entries

Range: Apply checks only to entries numbered

From: First entry in range (overtype in box)

To: Last entry in range (overtype in box)

1D checks: Apply CCDC checks on 1D information fields e.g. compound names, author, cell dimensions, space group, etc.

2D checks: Apply CCDC checks on the 2D fields e.g. consistency of 2D chemical diagram with the chemical formula, valency of atoms, etc.

3D checks: Apply CCDC checks on 3D fields.

(pass1): The first pass checks for internal consistency of the 3D data, e.g. duplicate atom names, atoms in #BOND but not in #ATOM.

3D checks: The second pass compares any author given bond

(pass 2): lengths (#BOND), with values calculated by PreQuest, flagging any discrepancies. Abnormal valencies are detected and unreasonable H-C-H angles are noted.

3D match: This compares each molecule of the 3D structure against the 2D chemical diagram. If a molecule fails to match the status is set to"partial match".

OK: Apply the checks as set above.

PreQuest: 2.18 3d Check .