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. Author manuscript; available in PMC: 2016 Sep 23.
Published in final edited form as: J Am Chem Soc. 2015 Sep 10;137(37):12024–12034. doi: 10.1021/jacs.5b05916

Table 3.

Wiberg bond indexes computed at M06-2X/6-31G+(d,p) level.

Water Ribosome Ribosome + Mg2+
RC ZW TS RC ZW TS RC ZW TS
N1-H1 0.793 0.679 0.556 0.781 0.664 0.572 0.790 0.667 0.559
H1-O2’ 0.012 0.065 0.125 0.021 0.091 0.143 0.017 0.083 0.147
O2’-H2’ 0.713 0.666 0.588 0.649 0.599 0.517 0.653 0.619 0.511
H2’-Ow 0.001 0.034 0.090 0.048 0.090 0.166 0.043 0.070 0.169
Ow-Hw 0.727 0.643 0.402 0.679 0.599 0.387 0.690 0.619 0.340
Hw-O3’ 0.020 0.082 0.308 0.034 0.102 0.305 0.028 0.088 0.353
O3’-C1 0.944 0.694 0.110 0.955 0.673 0.279 0.956 0.695 0.212
C1-N1 0.015 0.517 0.780 0.007 0.496 0.746 0.015 0.521 0.778
C1-O1 1.781 1.592 1.842 1.785 1.637 1.756 1.785 1.593 1.775