Table 1.

Averaged atomic charges of the QM subsystem polarized by the different environments computed at M06-2X/MM level. Dipole moments of the chemical system under the effect of the environment, μ, and gas phase dipole moments, μ₀, computed with the geometries obtained in solution and in the ribosome.

Charges (a.u.)	Aqueous solution			Ribosome			Ribosome+Mg2+
	RC	ZW	TS	RC	ZW	TS	RC	ZW	TS
H1	0.352 ± 0.025	0.347 ± 0.036	0.515 ± 0.039	0.380 ± 0.020	0.461 ± 0.033	0.600 ± 0.040	0.418 ± 0.019	0.480 ± 0.026	0.578 ± 0.032
N1	−0.869 ± 0.041	−0.447 ± 0.109	−0.583 ± 0.089	−0.892 ± 0.024	−0.860 ± 0.095	−1.095 ± 0.079	−0.956 ± 0.026	−0.833 ± 0.077	−0.958 ± 0.064
C1	0.665 ± 0.043	0.936 ± 0.083	0.753 ± 0.056	0.659 ± 0.032	1.010 ± 0.051	1.106 ± 0.045	0.601 ± 0.040	0.747 ± 0.063	0.789 ± 0.049
O3'	−0.470 ± 0.039	−0.555 ± 0.051	−0.715 ± 0.048	−0.247 ± 0.017	−0.356 ± 0.022	−0.425 ± 0.029	−0.283 ± 0.026	−0.352 ± 0.031	−0.453 ± 0.028
Hw	0.378 ± 0.029	0.295 ± 0.036	0.402 ± 0.051	0.309 ± 0.018	0.302 ± 0.014	0.349 ± 0.024	0.342 ± 0.015	0.275 ± 0.024	0.372 ± 0.033
Ow	−0.940 ± 0.025	−0.944 ± 0.036	−1.214 ± 0.043	−0.879 ± 0.015	−0.915 ± 0.014	−1.095 ± 0.019	−0.893 ± 0.017	−0.877 ± 0.020	−1.109 ± 0.020
H2'	0.430 ± 0.023	0.497 ± 0.027	0.524 ± 0.038	0.466 ± 0.011	0.448 ± 0.011	0.471 ± 0.013	0.494 ± 0.017	0.452 ± 0.012	0.470 ± 0.013
O2'	−0.745 ± 0.041	−0.792 ± 0.035	−0.876 ± 0.054	−0.761 ± 0.022	−0.813 ± 0.055	−0.872 ± 0.073	−0.851 ± 0.072	−0.794 ± 0.046	−0.821 ± 0.073
O1	−0.598 ± 0.050	−0.863 ± 0.065	−0.549 ± 0.044	−0.565 ± 0.023	−0.718 ± 0.021	−0.646 ± 0.026	−0.509 ± 0.022	−0.705 ± 0.035	−0.521 ± 0.022
Dipole moments (Debyes)
μ	7.79	7.06	11.79	7.12	4.58	5.96	3.58	5.55	8.96
μ0	5.47	4.20	8.47	4.18	1.32	3.60	2.05	3.42	6.77