In this study, we adopted a straightforward system for constructing a range of tetrazine and transition state geometries. The complete 3D geometry can be assembled by manually inputting the coordinates for the tetrazine substituents and then using them in a combinatory manner along with the core tetrazine or the tetrazine/trans-cyclooctene transition state geometry. By combining various substituents with the core structures, a large number of unique tetrazine structures can be generated from a limited set of substituents. Figure illustrates this methodology using the example of a transition state. The 3D generator Python script, XYZ_Gen.py, starts with the core structure of the tetrazine or transition state. It then adds the 3D coordinates for one substituent to create a mono-substituted structure. The core structure is oriented such that the axis on which the two tetrazine carbon atoms are situated aligns with the x-axis, and the z-axis passes through the center of the tetrazine. To attach the second substituent, the 3D coordinates of the substituent can be rotated 180° around the z-axis and added to the core structure. This ensures that each substituent needs to be modeled only once. In the Python script, both substituents are added in a single step.