L-Histidine with nitric acid: A comparison of crystal structures and Hirshfeld surfaces analysis

•L-Histidine nitrate, Crystal Structure using single crystal X-ray and neutron diffraction.•CSD to retrieve crystal structure of L-histidinium nitrate monohydrate, L-Histidinium dinitrate & DL-histidinium nitrate.•Conformation of L-histindine in L-histidinium nitrate monohydrate is gauche(+) different from other three.•Hirshfeld surface & interaction energies of the structures showed L-histidine nitrate monohydrate has maximum total energy.•Hyperpolarizabilities calculated using MOPAC2009 showed that L-histidine nitrate monohydrate has maximum average β.