2K0V Morphological Parameter Mean SD Min 25% 50% 75% Max 11.1 tbend 28.22 12.25 1.25 19.83 26.66 35.37 62.30 -0.03 shear -0.10 0.32 -2.87 -0.30 -0.09 0.10 0.82 -0.21 stretch 0.02 0.13 -0.42 -0.06 0.01 0.09 1.55 0 stagger 0.10 0.49 -2.30 -0.22 0.10 0.42 2.11 -0.1 buckle -4.91 13.92 -56.96 -14.85 -5.77 4.83 39.97 -0.6 propel -11.11 11.20 -49.09 -18.49 -11.10 -3.77 36.15 -1 opening 2.50 5.29 -29.70 -0.58 2.31 5.37 49.42 -0.77 xdisp -2.10 0.90 -5.13 -2.73 -2.10 -1.49 0.95 -0.07 ydisp -0.09 0.80 -2.91 -0.65 -0.07 0.49 2.93 4.6 inclin 12.10 7.08 -8.18 7.66 12.26 16.76 36.17 -3.8 tip -3.41 8.02 -32.63 -8.89 -3.34 2.14 20.80 2.5 ax-bend 3.62 1.66 0.09 2.39 3.44 4.64 10.74 0.08 shift 0.25 0.84 -2.13 -0.34 0.21 0.86 3.10 -0.21 slide -0.61 0.77 -2.56 -1.20 -0.60 -0.06 2.22 3.21 rise 3.36 0.46 2.21 3.05 3.33 3.62 6.12 0.4 tilt 1.56 5.24 -20.36 -1.80 1.43 4.77 20.19 1.4 roll 6.17 12.13 -34.79 -1.22 3.38 9.58 60.48 34.7 twist 30.17 7.25 -4.58 25.85 30.20 35.26 49.93 3.22 h-ris 3.19 0.46 1.86 2.90 3.17 3.46 5.66 35 h-twi 31.40 6.48 0.32 27.40 31.54 35.76 50.79 -47.3 alphaW -68.96 11.35 -149.03 -75.35 -68.49 -61.74 -36.30 -179.6 betaW 170.70 12.50 105.54 163.64 171.56 178.70 222.40 38.1 gammaW 57.12 9.57 3.85 51.24 57.21 63.20 92.32 134.2 deltaW 111.83 20.69 66.88 94.29 111.53 129.48 156.83 172.4 epsilW -170.51 19.07 -205.11 -180.17 -173.05 -165.77 -56.52 -98.5 zetaW -92.14 25.74 -237.66 -96.69 -88.64 -80.39 -39.15 -111 chiW -124.85 20.29 -175.40 -140.31 -127.71 -112.33 -60.53 154.2 phaseW 114.74 35.08 2.08 91.44 117.49 140.82 338.96 32.2 ampW 40.13 6.92 14.25 35.78 40.60 44.97 59.19 -38.3 alphaC -76.94 23.59 -287.85 -83.64 -73.87 -65.29 -29.21 -175.6 betaC 171.05 14.75 73.47 163.20 171.02 180.11 248.48 30.9 gammaC 56.41 20.90 3.28 47.97 55.23 61.78 359.39 142.6 deltaC 120.72 21.78 61.40 102.44 126.74 138.38 166.33 175.5 epsilC -159.55 31.40 -207.36 -177.09 -169.63 -158.81 -50.12 -105.8 zetaC -104.87 44.79 -273.89 -101.98 -89.42 -81.07 -48.78 -107 chiC -118.44 21.32 -172.54 -135.01 -119.13 -103.21 -36.69 168.2 phaseC 129.24 42.13 2.38 102.72 136.17 156.56 355.44 34.8 ampC 38.30 7.56 1.97 33.38 38.49 43.75 58.20 7.41 minw 7.63 1.87 0.00 6.37 7.69 8.81 12.47 4.52 mind 3.82 1.08 -2.86 3.21 3.96 4.56 7.27 10.22 majw 10.50 5.06 0.00 9.55 11.69 13.82 19.94 5.08 majd 5.09 3.90 -0.77 0.87 4.93 8.69 13.56

Table 4: Sequence-averaged morphological parameters for BNP3029-DNA using the uncorrelated snap shots from five MD simulations (total length of MD run is 140 ns, RESP charges were used for ((C6H5)(CH2)3C≡N)2Ptgg). 2K0V is unplatinated DNA from NMR studies. The 2K0V numbers highlighted in green are within Mean ± SD values from the MD run. SD is the standard deviation. Min and Max are the minimum and maximum values obtained for that parameter from the MD run. 25%, Median (50%) and 75% are the respective percentiles between Min and Max. tbend is total bend. Ax-bend is a re-rendering of the total bend using the local base-step data. Helical-Rise and Helical-Twist correspond to the translation and rotation of successive base pairs along and around the helical axis. Backbone angles are presented separately for “W” (platinated strand) and “C” (complementary strand). Under Morphological Parameter column, min and maj refer to minor and major grooves and w and d stand for width and depth.