Fig. 6.

Distances between phenolic ring OH groups and S atoms of C368 or C513 and equilibrated positions of CGA isomers. Top, minimum distances between phenolic ring OH groups and S atoms in C368 or C513. Bottom, visual representation of equilibrated position of three chlorogenic acid isomers. Given structural relationships between 3-, 4-, and 5-CQA or 3, 4- and 4,5-diCQA, only one of these three were selected as representative. C368 and C513 are on left and right of all models