PDBx/mmCIF
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Data Category pdbx_vrpt_instance_mogul_bond_outliers

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General

Category name
pdbx_vrpt_instance_mogul_bond_outliers
Required in PDB entries
no
Category group membership
validation_report_group
Used in current PDB entries
No

Category Relationship Diagrams

70
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Category Description 

 
            Bond outlier for ligand or modified amino acid/nucleic acid identified by the Mogul program.
            It will involve two atoms. The Mogul software (Bruno et al., 2004) works by comparing the ligand geometry
            with preferred molecular geometries derived from high-quality, small-molecule structures in 
            the Cambridge Structural pdbx_vrpt_database (CSD)

Category Example

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     loop_
     _pdbx_vrpt_instance_mogul_bond_outliers.ordinal
     _pdbx_vrpt_instance_mogul_bond_outliers.instance_id
     _pdbx_vrpt_instance_mogul_bond_outliers.atom_1
     _pdbx_vrpt_instance_mogul_bond_outliers.atom_2
     _pdbx_vrpt_instance_mogul_bond_outliers.obsval
     _pdbx_vrpt_instance_mogul_bond_outliers.mean
     _pdbx_vrpt_instance_mogul_bond_outliers.numobs
     _pdbx_vrpt_instance_mogul_bond_outliers.stdev
     _pdbx_vrpt_instance_mogul_bond_outliers.Zscore
     _pdbx_vrpt_instance_mogul_bond_outliers.mindiff
     1  227  O5    C1   1.47  1.41  9866  0.03   2.04  0.00  
     2  227  "P'"  O1   1.96  1.59    23  0.02  19.44  0.34

Key Data Items

Category Data Items

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