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. Author manuscript; available in PMC: 2012 Oct 3.
Published in final edited form as: Mol Pharm. 2011 Aug 17;8(5):1941–1954. doi: 10.1021/mp200309x

Table 1.

Selected Geometrical Parameters in Minimized Models of Platinum Complexes and Transition States (TS).

Lowest- Energy Structure Selected Bond Distances H-Bonding Interactionsa
Pt-O (Å) Pt-GN7/AN7 (Å) Donor-Acceptor Pair D…A (Å)
PT-AMD-AQb 2.116 -- -- --
PT-TU-AQ 2.087 -- OHw-Ntuc 2.659
PT-AMD-TS-A 2.459 2.442 NHamd-AN2 3.306 (weak)
PT-AMD-TS-G 2.428 2.553 NHamd-GO6 2.821
PT-TU-TS-A 2.365 2.570 OHw-AN2 2.647
PT-TU-TS-G 2.434 2.485 NHen-GO6 2.889
OHw-GO6 2.681
PT-AMD-A --- 2.042 NHamd-AN2 3.277 (weak)
PT-AMD-G --- 2.049 NHamd-GO6 2.867
PT-TU-A --- 2.051 NHen-AN2 2.942
PT-TU-G --- 2.065 NHen-GO6 2.684
a

Donor–acceptor distances less than 3.40 Å considered.

b

For optimized structures of the aqua complexes and the final nucleobase adducts of 1 and 2, see Supporting Information (Figure S1).

c

Abbreviations: w, aqua ligand; tu, thiourea; amd, amidine; en, ethylenediamine.