In this paper, we show the results of atomistic MD simulations and QC/MD calculations on model IDTBT to reconcile the various (and sometimes contrary) observations regarding the IDTBT microstructure with the focus on (i) the microstructure of polymer, existence, and origin of order (ii) interchain connectivity pathways, and (iii) the interplay between morphology and bulk electronic structure properties (as previous models focused on individual chain conformation and no in-depth inter-chain arrangement analysis has been performed previously ).