import classes

atome1 = classes.Atome('C', 1, [2, 6, 7, 8])
atome2 = classes.Atome('C', 2, [1, 3, 9, 10])
atome3 = classes.Atome('C', 3, [2, 4, 11, 12])
atome4 = classes.Atome('C', 4, [3, 5, 13, 14])
atome5 = classes.Atome('C', 5, [4, 6, 6, 15])
atome6 = classes.Atome('C', 6, [1, 5, 5, 16])
atome7 = classes.Atome('H', 7, [1])
atome8 = classes.Atome('H', 8, [1])
atome9 = classes.Atome('H', 9, [2])
atome10 = classes.Atome('H', 10, [2])
atome11 = classes.Atome('H', 11, [3])
atome12 = classes.Atome('H', 12, [3])
atome13 = classes.Atome('H', 13, [4])
atome14 = classes.Atome('H', 14, [4])
atome15 = classes.Atome('H', 15, [5])
atome16 = classes.Atome('H', 16, [6])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14, atome15, atome16], [-0.16004, 0.02670, 0.06267, -0.15247, 0.46898, 0.47876, 0.16210, -0.22625, -0.0488, 0.00047, 0.04856, -0.00012, -0.16193, 0.22616, 0.00560, -0.0055])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14, atome15, atome16], [0.04002, 0.00083, -0.03074, -0.04590, -0.51803, 0.52154, 0.12268, -0.16338, 0.00312, -0.00203, 0.00314, -0.00212, 0.12244, -0.16347, 0.00139, 0.00122])

HO = classes.Orbitale_moleculaire(-9.490520, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(1.327100, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('cyclohexène', HO, BV)