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A simple, efficient and general method is described for finding the linear orthogonal transformation to superpose two similar structures given by sets of equivalent points, usually atomic position vectors. Formulae are also given for extracting the independent variables of rotation from the resulting transformation matrix. In addition, general transformations are derived, both in the case of proper rotation and in the case of rotatory inversion, to convert to a molecular frame of reference based on the superposition axis of symmetry.
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Wayne A. Hendrickson (1979) studied this question.
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