Skip to main content
. Author manuscript; available in PMC: 2010 Jun 10.
Published in final edited form as: J Am Chem Soc. 2009 Jun 10;131(22):7742–7754. doi: 10.1021/ja9010833

Table 2.

Selected Torsion Angles Obtained from Different Refinement Procedures

Ligand Methods Torsion Angles (°)
PNT Site 1 Site 2
N1-C9-C4-    N2-C9-C4- N1*-C9*-C4*-    N2*-C9*-C4*-
C3    C5 C3*    C5*
PDB 1.60    1.45 0.46    −0.02
QM/MM 34.06    33.19 25.55    31.09
CNS 0.23    0.11 0.11    −0.02
DID Et R6G
PDB −66.16    −66.14 −0.30    0.15
QM/MM −79.79    −74.93 −4.34    −0.87
CNS −71.34    −69.46 −0.02    0.00
UIB PDB −2.11    −1.46
QM/MM −25.65    −24.67
CNS(MM) −0.38    −0.34