Summarizing, we can say that minimal MCS models can be built based on simple H-bonding rules, and their GMCSs can be computed. Though the GMCSs are a rough tool for looking at short-range interactions, they are nonetheless easy to make and interpret. The GMCSs here have peaks that are sharper than in the liquid because we have not averaged over different orientations and conformations, but they give insight about the size and possible nature of MCSs that are present in the water-DIPA mixture phase: the ddG signal originates from structures based on the dumbbell-like structures where DIPA molecules are separated by interposing water molecules. In this configuration, the DIPA molecules can hydrogen-bonded to water molecules, and water molecules can form a network of hydrogen bonds among themselves. These can in principle, form reverse micelle like structures if more water molecules interpose between DIPA molecules. We present MD and SAXS evidence below to suggest that formation of inverse micelles is indeed happening in DIPA-water mixtures.