Initially, the structure of JUC-557 was optimized by Forcite using Materials Studio to remove geometric distortions. Then, an JUC-557 fragment was used in DFT calculations. The nitro explosives molecules and the JUC-557 fragment were optimized using the M06 functional with 6-31G(d) basis set. The HOMO and LUMO energy levels of the JUC-557 fragment and nitro explosives molecules were calculated using the M06 functional with 6-311G** basis set. All the DFT calculated were performed using Gaussian 16.