Example of use of program "ROTENER" Non-bonded energy for the isolated molecule: E0 = 3.87 kcal/mol E0 = 16.21 kJ/mol Rotation of the fragment S1 C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 H6 about the S1 -C1 direction [Phi(1)] Torsion S2 -S1 -C1 -C2 [Tau(1)] Rotations are counter-clockwise Non-bonded difference molecular energy Rotation Torsion DE angle S2 -S1 - kcal/mol kJ/mol -C1 -C2 -180.0 -86.1 0.06 0.25 -175.0 -81.1 0.11 0.47 -170.0 -76.1 0.23 0.95 -165.0 -71.1 0.44 1.82 -160.0 -66.1 0.79 3.31 -155.0 -61.1 1.35 5.65 -150.0 -56.1 2.16 9.06 -145.0 -51.1 3.25 13.59 -140.0 -46.1 4.54 18.99 -135.0 -41.1 5.87 24.55 -130.0 -36.1 6.99 29.24 -125.0 -31.1 7.65 32.02 -120.0 -26.1 7.71 32.24 -115.0 -21.1 7.16 29.96 -110.0 -16.1 6.20 25.94 -105.0 -11.1 5.08 21.26 -100.0 -6.1 4.03 16.86 -95.0 -1.1 3.16 13.23 -90.0 3.9 2.49 10.43 -85.0 8.9 1.98 8.29 -80.0 13.9 1.58 6.61 -75.0 18.9 1.25 5.25 -70.0 23.9 0.99 4.14 -65.0 28.9 0.78 3.26 -60.0 33.9 0.62 2.59 -55.0 38.9 0.51 2.13 -50.0 43.9 0.44 1.83 -45.0 48.9 0.40 1.65 -40.0 53.9 0.37 1.54 -35.0 58.9 0.34 1.44 -30.0 63.9 0.31 1.32 -25.0 68.9 0.27 1.14 -20.0 73.9 0.22 0.92 -15.0 78.9 0.16 0.66 -10.0 83.9 0.09 0.39 -5.0 88.9 0.04 0.15 0.0 93.9 0.00 0.00 5.0 98.9 0.01 0.03 10.0 103.9 0.09 0.37 15.0 108.9 0.29 1.23 20.0 113.9 0.70 2.92 25.0 118.9 1.40 5.87 30.0 123.9 2.52 10.53 35.0 128.9 4.13 17.27 40.0 133.9 6.21 25.98 45.0 138.9 8.57 35.85 50.0 143.9 10.80 45.20 55.0 148.9 12.41 51.91 60.0 153.9 12.98 54.30 65.0 158.9 12.39 51.85 70.0 163.9 10.89 45.56 75.0 168.9 8.94 37.40 80.0 173.9 7.02 29.37 85.0 178.9 5.42 22.70 90.0 -176.1 4.22 17.66 95.0 -171.1 3.33 13.94 100.0 -166.1 2.65 11.09 105.0 -161.1 2.10 8.78 110.0 -156.1 1.64 6.84 115.0 -151.1 1.25 5.23 120.0 -146.1 0.94 3.93 125.0 -141.1 0.70 2.92 130.0 -136.1 0.52 2.18 135.0 -131.1 0.40 1.66 140.0 -126.1 0.31 1.28 145.0 -121.1 0.24 1.01 150.0 -116.1 0.19 0.79 155.0 -111.1 0.15 0.61 160.0 -106.1 0.11 0.45 165.0 -101.1 0.07 0.31 170.0 -96.1 0.05 0.21 175.0 -91.1 0.04 0.18 180.0 -86.1 0.06 0.25 Contacts less than 2.00 A after rotations of the S1 C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 H6 fragment about the S1 -C1 direction Rotation angle: -180.0 degr. Rotation angle: -175.0 degr. Rotation angle: -170.0 degr. Rotation angle: -165.0 degr. Rotation angle: -160.0 degr. Rotation angle: -155.0 degr. Rotation angle: -150.0 degr. Rotation angle: -145.0 degr. Rotation angle: -140.0 degr. H8 ...H2 d = 1.94279 E = 0.638 ET= 0.703 Rotation angle: -135.0 degr. H8 ...H2 d = 1.85076 E = 1.025 ET= 1.835 Rotation angle: -130.0 degr. H8 ...H2 d = 1.78405 E = 1.427 ET= 2.513 Rotation angle: -125.0 degr. H8 ...H2 d = 1.74608 E = 1.715 ET= 2.583 Rotation angle: -120.0 degr. H8 ...H2 d = 1.73904 E = 1.774 ET= 2.057 Rotation angle: -115.0 degr. H8 ...H2 d = 1.76334 E = 1.578 ET= 1.116 Rotation angle: -110.0 degr. H8 ...H2 d = 1.81757 E = 1.210 ET= 0.019 Rotation angle: -105.0 degr. H8 ...H2 d = 1.89875 E = 0.803 ET= -1.012 Rotation angle: -100.0 degr. Rotation angle: -95.0 degr. Rotation angle: -90.0 degr. Rotation angle: -85.0 degr. Rotation angle: -80.0 degr. Rotation angle: -75.0 degr. Rotation angle: -70.0 degr. Rotation angle: -65.0 degr. Rotation angle: -60.0 degr. Rotation angle: -55.0 degr. Rotation angle: -50.0 degr. Rotation angle: -45.0 degr. Rotation angle: -40.0 degr. Rotation angle: -35.0 degr. Rotation angle: -30.0 degr. Rotation angle: -25.0 degr. Rotation angle: -20.0 degr. Rotation angle: -15.0 degr. Rotation angle: -10.0 degr. Rotation angle: -5.0 degr. Rotation angle: 0.0 degr. Rotation angle: 5.0 degr. Rotation angle: 10.0 degr. Rotation angle: 15.0 degr. Rotation angle: 20.0 degr. Rotation angle: 25.0 degr. Rotation angle: 30.0 degr. Rotation angle: 35.0 degr. Rotation angle: 40.0 degr. H8 ...H6 d = 1.91052 E = 0.756 ET= 3.805 Rotation angle: 45.0 degr. C8 ...H6 d = 1.95518 E = 5.768 ET= 5.227 H8 ...H6 d = 1.79688 E = 1.340 ET= 6.045 Rotation angle: 50.0 degr. C8 ...H6 d = 1.93527 E = 6.283 ET= 6.044 H8 ...H6 d = 1.70809 E = 2.055 ET= 7.661 Rotation angle: 55.0 degr. C8 ...H6 d = 1.94589 E = 6.003 ET= 5.902 H8 ...H6 d = 1.64890 E = 2.713 ET= 8.243 Rotation angle: 60.0 degr. C8 ...H6 d = 1.98648 E = 5.039 ET= 4.943 H8 ...H6 d = 1.62300 E = 3.057 ET= 7.675 Rotation angle: 65.0 degr. H8 ...H6 d = 1.63219 E = 2.931 ET= 6.189 Rotation angle: 70.0 degr. H8 ...H6 d = 1.67582 E = 2.393 ET= 4.256 Rotation angle: 75.0 degr. H8 ...H6 d = 1.75101 E = 1.675 ET= 2.356 Rotation angle: 80.0 degr. H8 ...H6 d = 1.85338 E = 1.012 ET= 0.780 Rotation angle: 85.0 degr. H8 ...H6 d = 1.97802 E = 0.528 ET= -0.406 Rotation angle: 90.0 degr. Rotation angle: 95.0 degr. Rotation angle: 100.0 degr. Rotation angle: 105.0 degr. Rotation angle: 110.0 degr. Rotation angle: 115.0 degr. Rotation angle: 120.0 degr. Rotation angle: 125.0 degr. Rotation angle: 130.0 degr. Rotation angle: 135.0 degr. Rotation angle: 140.0 degr. Rotation angle: 145.0 degr. Rotation angle: 150.0 degr. Rotation angle: 155.0 degr. Rotation angle: 160.0 degr. Rotation angle: 165.0 degr. Rotation angle: 170.0 degr. Rotation angle: 175.0 degr. Rotation angle: 180.0 degr. Total computing time: 120.35 s 22/Aug./1996 10:35:19.39