We compare the experimental crystal structure of Npe:TCNQ to the dimer structures shown in Figure . Structures b and c exhibit significant rotation of TCNQ relative to Npe, differing substantially from the crystal structure's D-A subunit geometry. In analysis of the degree of CT in the S0 and S1 states, we find that these quantities vary between conformers of Npe:TCNQ far more than in Npe:TCNB. In the S0 state, CT values range from 0.01 to 0.07e, while in the S1 state, CT values range from 0.92 to 0.97, exhibiting neutral character in the S0 state and ionic character in the S1 state, as seen in Npe:TCNB. We turn to the S1 oscillator strength to assess our choice of the lowest-energy conformer a as our model. Indeed, we find that conformer a emerges as the optimal candidate, as its S1 oscillator strength is sufficiently large (0.030 a.u. compared to 0.002 a.u. in structurally similar isomer d).