Well, tried modifying Caffeine (since it looks like there should be a perfectly 3-symmetric variant repeating the O and CH3 arms, but it ain't "beautiful". Wonder how their Caffeine molecule comes out so perfect. Here is the code for my wonder molecule:

   -- Wonder molecule, expressed via structural-formula DSL
   Carbon C1, C2, C3, C4, C5, C6
   Nitrogen N1, N2, N3
   Oxygen O1, O2, O3
   Hydrogen H1, H2, H3, H4, H5, H6, H7, H8, H9

   SingleBond(H1, C1)
   SingleBond(H2, C1)
   SingleBond(H3, C1)
   SingleBond(N1, C1)

   SingleBond(H4, C2)
   SingleBond(H5, C2)
   SingleBond(H6, C2)
   SingleBond(N2, C2)

   SingleBond(H7, C3)
   SingleBond(H8, C3)
   SingleBond(H9, C3)
   SingleBond(N3, C3)

   DoubleBond(O1, C4)
   DoubleBond(O2, C5)
   DoubleBond(O3, C6)

   SingleBond(N1, C4)
   SingleBond(N1, C5)

   SingleBond(N2, C5)
   SingleBond(N2, C6)

   SingleBond(N3, C6)
   SingleBond(N3, C4)

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   Title title
   Label title "C6H9N3O3"