Abstract We analyzed the spectral shape of the Compton shoulder around the neutral Fe–K α line of the Compton-thick type II Seyfert nucleus of the Circinus galaxy. The characteristics of this Compton shoulder with respect to the reflected continuum and Fe–K α line core intensity are powerful diagnostics tools for analyzing the structure of the molecular tori, which obscures the central engine. We applied our Monte-Carlo-based X-ray reflection spectral model to the Chandra High Energy Transmission Grating data and successfully constrained the various spectral parameters independently, using only the spectral data only around the Fe–K α emission line. The obtained column density and inclination angle are consistent with previous observations and the Compton-thick type II Seyfert picture. In addition, we determined the metal abundance of the molecular torus for the case of the smooth and clumpy torus to be and 1.74 ± 0.16 solar abundance, respectively. Such slightly over-solar abundance can be useful information for discussing the star formation rate in the molecular tori of active galactic nuclei.