We compute the structure of an azamacrocycle, C26H18N6. Two approximatively planar elliptical structures with C-2 or C-i symmetry are found to be nearly degenerate. The roughly circular conformation observed in metal complexes turns out to be similar to0.6 eV higher in energy. We suggest that this difference is mainly due to electrostatic interactions. We discuss the results on various levels of theory (Hartree-Fock, local density, and gradient corrected density functional calculations).