In this report we combine this simulation method with broken symmetry density functional theory (BS-DFT) calculations on large models of the WOC. The models are generated from the 2F structure coordinates to calculate the 55 Mn and 14 N hfcs to guide our spectral simulations and assignments to specific nuclear peak positions. Our analysis shows that an open cubane structure is most appropriate for all modified S3 state forms. As previously demonstrated, proposed alcohol binding sites near the O4 position cause small changes in the exchange coupling constants J (mainly J34) which modifies the projection coefficient for Mn3 and Mn4 resulting in small magnitude, negative and isotropic Mn hfcs (Mn3-4). Our EDNMR simulations show that these small magnitude negative Mn hfcs are buried in or near the central blind spot for the W-band EDNMR spectra and their relative intensities will have a strong dependence on the assumptions made to correct for the experimental bandwidth of the resonator.