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. Author manuscript; available in PMC: 2008 Sep 1.
Published in final edited form as: Biochemistry. 2007 Jul 6;46(30):8816–8826. doi: 10.1021/bi7007195

Table 5.

Geometry parameters of the DFT-optimized multi-coordinate models.

Model Cu-S (Å) Cu-S Cu-S Cu-S S-Cu-S (deg) C-S-Cu
2-coord 2.23 2.23 5.25 6.00 180.0 101.8
3-coord 2.31 2.35 2.41 4.98 114.6 105.2
4-coord 2.19 2.19 2.19 2.24 109.5 108.9