Analysis of MD peak-profile asymmetry in D-alanine. Experimental profiles (closed circles connected by lines) from Fig. 1 shown against data fitting with a symmetrical function (dashed red lines). Primary reflection . H reflections (blue/red indexes for out–in/in–out geometries), triplet phase values for both model structures (arrows) and their compatibility (checkbox) with the observed profile asymmetries (Ra values at left) are indicated for each peak, as well as in Table 1.