the nitrogen, which provided the initial hint that these catalysts may have non-ortho active sites as well. In this work, we expanded the statistical understanding of GCC design space by systematically exploring functional group derivatives of each of the three base structures. We generated derivatives of each of these structures and analyzed how these functional group modifications affect likely catalytic activity. We found that the structure of the carbon scaffold largely determines the active site location. The location of these active sites correspond to reactive carbons identified by Clar structures, which rationalize why only specific carbons near cationic nitrogen bind oxygen in these catalysts. We also explored derivative substitutions of these catalysts, demonstrating that derivatization can be applied to tune intermediate energies, with substitutions at specific locations near the active site having especially strong effect. Derivatives that donate electron density generally increase the binding strength of oxygen intermediates, whereas electron withdrawing groups have the reverse effect, but the effect can be more complex when modifications interact directly with the active site through the aromatic structure. This analysis of the effect of modifying the carbon structure and derivatives of GCCs provides insight on aromatic carbon active sites that can be generalized to nitrogen-doped carbon materials.