Torsion Angle Library

Figure 2-107. Derivation of the torsion angle library (TA Library).

Fig. 35. Conformation of crystalline tetranactin. Atomic shifts and bond rotations accompanying complexation are shown by arrows. Bond representations along the backbone correspond as shown in the lower left-hand corner to the complexing-induced changes in the torsional angles [From Ovchinnikov, Y. A., et al Membrane-active complexones. BBA Library, Vol. 12. Amsterdam Elsevier 1974, p. 184 and Iitaka, Y., etal Chem. Letters (Japan) 1972, 1225.]...

Figure 1.1 Input and output for the knowledge-based library Mogul (a) a diaryidithlole fragment Is input via the graphical interface and (b) the C-S-S-C torsion angle In the query fragment is compared instantly with all similar S-5 bonds In the CSD. Reproduced by permission of The Cambridge Crystallographic Data Centre...

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