import classes

atome1 = classes.Atome('C', 1, [2, 2, 2, 3])
atome2 = classes.Atome('N', 2, [1, 1, 1])
atome3 = classes.Atome('C', 3, [1, 4, 5, 5])
atome4 = classes.Atome('H', 4, [3])
atome5 = classes.Atome('C', 5, [3, 3, 6, 8])
atome6 = classes.Atome('C', 6, [5,7, 7, 7])
atome7 = classes.Atome('N', 7, [6, 6, 6])
atome8 = classes.Atome('H', 8, [5])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8], [-0.1857, -0.35766, 0.58102, 0, 0.58102, -0.18571, -0.35767, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8], [0.19631, -0.33144, 0.59297, 0, -0.59296, -0.19631, 0.33144, 0])

HO = classes.Orbitale_moleculaire(-11.082931, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.994032, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('(CN)HC=CH(CN)', HO, BV)