1) Why "self.atom2valence" is restlicted for several atoms only in the definition? 2) Why the vakence is not atom2valence = {1: 1, 5: 3, 6: 4, 7: 5, 8: 6, 9: 7, but atom2valence = {1: 1, 5: 3, 6: 4, 7: 3, 8: 2, 9: 1, (in the code) ... ?