Data items in the MA_QA_METRIC_DIHEDRAL category capture the analysis of
individual torsion angles of a molecule. This analysis may involve dihedral
scanning using quantum-mechanical calculations, or a comparison of torsion
angle values with probability distributions obtained from experimental data
(e.g. TorsionAnalyzer). Here, the main output is not the value from the
analysis, but rather a quality classification resulting from an assessment
of the energetic state or likelihood of each dihedral angle.
loop_
_ma_qa_metric_dihedral.ordinal_id
_ma_qa_metric_dihedral.atom_id_1
_ma_qa_metric_dihedral.atom_id_2
_ma_qa_metric_dihedral.atom_id_3
_ma_qa_metric_dihedral.atom_id_4
_ma_qa_metric_dihedral.metric_id
_ma_qa_metric_dihedral.metric_value
_ma_qa_metric_dihedral.quality
_ma_qa_metric_dihedral.smarts_pattern
1 2407 2410 2403 2404 3 -137.538 tolerable '[*:1]~[OX2:2]!@[P:3]~[*:4]|GG|'
2 2399 2406 2403 2404 3 176.558 relaxed '[*:1]~[OX2:2]!@[P:3]~[*:4]|GG|'
# ... abbreviated ...