To set up a reliable model for self-assembly of mesogens in soft materials, all experimental data (SAXS, WAXS, FT-IR, UV-Vis etc.) is taken into consideration. First, a unit cell is generated based on the X-ray scattering data. Second, a possible conformer is built with a suitable size, which guarantee the nanosegregation and molecular mobility in an LC phase. Eventually, the molecules are arranged to best fit the experimental data with efficient space-filling and nanosegregation. Subsequently, the structures are geometry optimised with the commercial program Materials Studio (Forcite, Force Field: COMPASS). From the final structure a powder (Materials Studio) and a fibre diffraction simulation (CLEARER) is generated to best fit the experimental SAXS or WAXS pattern.