2K0V 1IHH 2K0U Morphological Parameter Mean SD Min 25% 50% 75% Max 11.10 24.50 35.60 tbend 31.21 12.41 0.81 22.81 30.89 39.47 75.12 -0.03 0.06 -0.04 shear -0.09 0.31 -2.30 -0.29 -0.08 0.11 1.27 -0.21 -0.22 -0.22 stretch 0.02 0.13 -0.48 -0.07 0.01 0.09 1.39 0.00 0.29 0.02 stagger 0.14 0.47 -2.24 -0.16 0.14 0.45 1.86 -0.10 -4.50 -0.60 buckle -6.30 13.61 -55.75 -15.94 -6.31 3.38 35.48 -0.60 -9.60 -0.80 propel -10.82 10.73 -51.73 -18.49 -11.26 -3.55 32.15 -1.00 0.10 0.20 opening 2.61 5.32 -37.54 -0.79 2.17 5.56 36.75 -0.77 -2.94 -1.71 xdisp -1.96 0.92 -5.01 -2.58 -1.95 -1.34 1.33 -0.07 0.60 0.03 ydisp -0.12 0.78 -3.02 -0.67 -0.13 0.43 2.75 4.60 11.10 20.00 inclin 13.30 6.68 -22.23 9.09 13.85 17.92 36.91 -3.80 -3.60 5.00 tip -2.48 9.99 -30.93 -8.90 -2.46 4.25 30.27 2.50 2.70 2.90 ax-bend 4.23 1.72 0.19 3.03 4.07 5.24 11.52 0.08 0.05 -0.22 shift 0.21 0.79 -2.22 -0.34 0.21 0.80 2.66 -0.21 -1.11 0.31 slide -0.57 0.66 -2.43 -1.05 -0.59 -0.12 2.82 3.21 3.22 3.77 rise 3.41 0.53 2.11 3.07 3.33 3.64 5.98 0.40 2.30 0.70 tilt 1.24 4.93 -17.35 -2.15 1.12 4.61 23.60 1.40 5.10 11.10 roll 7.10 15.12 -22.52 -1.17 3.15 8.27 65.56 34.70 32.10 31.20 twist 30.40 6.85 -9.62 25.78 30.40 35.41 50.79 3.22 2.80 3.56 h-ris 3.19 0.54 1.41 2.83 3.18 3.52 5.71 35.00 33.00 32.60 h-twi 31.75 5.78 -2.04 28.01 31.52 35.69 49.26 -47.30 -74.60 -57.60 alphaW -70.59 12.94 -291.02 -76.81 -69.79 -62.97 -34.09 -179.60 165.70 170.60 betaW 170.41 12.62 52.92 163.70 170.57 177.91 225.60 38.10 70.10 50.50 gammaW 58.14 10.75 17.99 52.07 58.04 63.92 184.72 134.20 85.90 121.60 deltaW 108.93 21.62 59.38 90.13 109.33 127.07 163.16 172.40 -159.80 -159.80 epsilW -168.08 19.24 -211.98 -178.08 -171.46 -164.20 -55.49 -98.50 -70.20 -100.90 zetaW -90.22 27.11 -257.03 -95.66 -86.51 -76.96 -38.12 -111.00 -158.90 -122.20 chiW -129.49 17.12 -178.11 -142.20 -131.23 -118.48 -62.44 154.20 34.50 131.70 phaseW 105.17 45.33 0.40 74.18 113.53 137.96 359.68 32.20 35.40 31.00 ampW 39.14 6.77 5.17 34.76 39.47 43.92 59.40 -38.30 -65.40 -54.60 alphaC -75.06 15.98 -284.28 -81.74 -73.10 -65.39 -32.77 -175.60 170.40 161.80 betaC 171.04 13.98 50.17 163.61 171.38 179.35 241.31 30.90 49.40 47.40 gammaC 55.10 12.79 5.89 48.30 55.17 61.58 358.08 142.60 93.60 99.00 deltaC 117.76 23.48 62.11 95.84 123.29 137.94 164.84 175.50 -158.80 -155.50 epsilC -161.05 28.88 -208.20 -176.57 -169.07 -160.25 -33.79 -105.80 -79.00 -93.60 zetaC -100.76 41.72 -274.05 -99.02 -87.55 -78.91 -46.58 -107.00 -146.60 -131.80 chiC -119.38 19.97 -173.76 -134.49 -119.97 -105.07 -45.90 168.20 43.20 48.30 phaseC 122.95 48.67 0.27 88.51 132.90 155.86 359.77 34.80 40.70 32.90 ampC 37.61 7.37 7.43 32.92 37.88 42.75 59.09 7.41 9.52 11.70 minw 8.27 1.95 0.00 6.92 8.28 9.78 13.23 4.52 2.15 1.08 mind 3.53 1.19 -2.73 2.78 3.78 4.42 6.63 10.22 8.02 9.76 majw 11.09 4.01 0.00 9.87 11.81 13.72 17.42 5.08 7.96 4.88 majd 5.29 4.00 -2.08 1.05 5.42 8.94 13.50

Table 3: Sequence-averaged morphological parameters for Oxaliplatin-DNA using the uncorrelated snap shots from five MD simulations (total length of MD run is 150 ns, RESP charges were used for (DACH)Ptgg). 2K0V is unplatinated DNA from NMR studies.2K0U numbers refer to the NMR data. 1IHH numbers refer to the X-ray data. The 2K0V, 2K0U and 1IHH 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. Axbend 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.