In this work, we define a minimalistic model to evaluate the accessible topologies in cage-like molecules, toward an understanding of their self-sorting behaviour, as a function of the key features of their constituent building blocks. This approach is informed by the design rules used by experimental chemists, which tend to be based on placing rigid building blocks on high-symmetry geometries. Our model evaluates the role of different building block angles in cage stability (of a series of defined topologies; Table ). We then use the relative cage stability of different topologies to approximate self-sorting outcomes. We focus on the role of internal building block angles, in particular, we evaluate the effect of changing the ditopic ligand bite-angle, which has been a key variable in designing MOC topologies, and pyramid angles of tritopic or tetratopic building blocks (including the planar case). The model's design is modular and general (not parameterised to any specific chemical system), so it can be applied to unknown systems. Fig. summarises the minimalistic model and Fig. shows the ligand model schematics, where the labels match the symbols in Table . For comparison to previous cage design methods, we define the target bite angle of a ditopic ligand based on the two internal 𝑏𝑎𝑐 angles, as 𝜃 bite = 2(𝜃0 -90), where 𝜃0 is the target 𝑏𝑎𝑐 angle on both sides. However, this only applies when the 𝑏𝑎𝑎𝑏 torsion is near 0 ∘ . Using stk (), we built linear, tritopic and tetratopic building blocks made up of three, four and five beads, respectively (Fig. ), where the beads have varying force field parameters (see below). We then place those building blocks on cage topologies 9 in stk and perform a series of optimisation steps to attempt to get a single "lowest energy" conformer for analysis. The beads in a given system define the input parameters (target bond lengths and angles; bead property ranges are defined in Section S2). By building and optimising a cage, which is defined by a topology 124 and set of building blocks with specific beads (hence, specific 125 input parameters), we are effectively testing the matching of 126 those parameters to a topological constraint. High energy 127 structures imply that some bond, angle or torsion term is far 128 from their input targets.