Our simulation reveals that both molecular strains studied have a strong effect on decomposition paths, see Figure . While intra-molecular H transfers dominate initiation for no or small strains, torsional deformations around the C-N (nitro group) bond of over 40 opens a second decomposition path: bi-molecular hydrogen transfer. This bi-molecular path becomes dominant for angles above 70. The inset of Fig. exemplifies this inter-molecular reaction path between adjacent amino and nitro groups in neighboring TATB molecules in the crystal. We find it interesting that for angles below the 40 deformation, amino groups increase their level of deformation as nitro groups deform. Above 40 the amino groups begin to significantly un-deform with increasing nitro deformation, i.e. they find that breaking their hydrogen bonds with the nitro groups and relaxing is energetically preferable to deforming alongside the nitro groups, as shown in S9 of the SI, which corresponds to the onset of the alternate reaction pathway.