@Test(expected = IllegalArgumentException.class)
public void testCalculateBounds_IReactionSet_SingleAtom() {

    IAtomContainer container = new AtomContainer();
    container.addAtom(container.getBuilder().newInstance(IAtom.class, "C"));
    IReaction reaction = container.getBuilder().newInstance(IReaction.class);
    reaction.addReactant(container.getBuilder().newInstance(IAtomContainer.class, container));
    IReactionSet set = container.getBuilder().newInstance(IReactionSet.class);
    set.addReaction(reaction);
    BoundsCalculator.calculateBounds(set);
}