To further validate and illustrate this concept, we carried out a detailed conformational and bonding analysis on a model H3N•••CH3F system (Figure ) by means of density functional theory (DFT) calculations (B3LYP/6-311++G(d,p)). The ab initio electron density based noncovalent interaction surface (NCIS) method The NCIS analysis supports these predictions (Figure ). The NCIS has a pronounced maximum between the N and C atoms in linear H3N•••CH3F. Upon bending the geometry, the NCIS redistributes towards the N•••H area evidencing strengthening of the respective N•••H contact with a concomitant weakening of the initial N•••C interaction (Figure ). These data show that the shielding does not fully eliminate the original two-atom contact but rather decreases its contribution to the intermolecular interaction. On contrary, the LoS contacts are dominated by their respective diatomic contributions that makes them perfectly suitable for the statistical analysis of the intermolecular contacts.