Table : Criteria for identifying fixed dihedrals based on standard deviation (σ) and range (η) parameters of dihedral angle values (θ) and absolute dihedral angle values (|θ|). The parameters were derived from box plot analyses on 7262 sets of dihedrals, which satisfy the criteria in C. fixed bonds (Figure ). Dihedrals with a η(θ) ≥ 300° are identified as trans-oriented dihedrals. Illustrating the pipeline-ascent priority list generating method for a molecule with five conformers: from the clustering result (ie lists of conformer clusters) to the final priority list. At each new value of n_clusters, we add the lowest energy structures from every cluster without a member on the priority list. The blue coloring indicates the most stable conformer from each cluster by FF energy in the list of conformer clusters. The green coloring indicates a conformer that has not appeared before and is added to the priority list at the corresponding n_clusters value.