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. Author manuscript; available in PMC: 2014 May 24.
Published in final edited form as: J Chem Inf Model. 2013 May 13;53(5):1191–1199. doi: 10.1021/ci4001597

Table 2.

X-Ray Data for Biaryl Dihedral Angles in Small Molecules Containing any of the Fragments 1–30a

Fragment ID φOPLS/CM1A φX-ray Ref.
2 0.0° 12.5° 33
9 0.0° 0.0° 34
10 44.6° 31.0° 35
11 15.5° 4.8° – 10.1° 36–38
12 32.7° 36.3° 39
21 37.5° 26.8° – 29.5° 40