bond_coeff 1 1.0982 372.83 -803.45 894.32 # cp h bond_coeff 2 1.417 470.84 -627.62 1327.6 # cp cp bond_coeff 3 1.417 470.84 -627.62 1327.6 # cp cp bond_coeff 4 1.3912 447.04 -784.53 886.17 # cp nn bond_coeff 5 1.3768 428.88 -738.24 1115 # cp o bond_coeff 6 1.3768 428.88 -738.24 1115 # cp o bond_coeff 7 1.501 321.9 -521.82 572.16 # c cp bond_coeff 8 1.53 299.67 -501.77 679.81 # c c bond_coeff 9 1.101 345 -691.89 844.6 # c h bond_coeff 10 1.0012 465.86 -1066.2 1496.6 # h* nn angle_coeff 1 118.9 61.023 -34.993 0 # cp cp cp angle_coeff 2 117.94 35.156 -12.468 0 # cp cp h angle_coeff 3 118.9 61.023 -34.993 0 # cp cp cp angle_coeff 4 117.94 35.156 -12.468 0 # cp cp h angle_coeff 5 118.9 61.023 -34.993 0 # cp cp cp angle_coeff 6 123.42 73.678 -21.679 0 # cp cp o angle_coeff 7 121.46 61.065 -21.617 0 # cp cp nn angle_coeff 8 123.42 73.678 -21.679 0 # cp cp o angle_coeff 9 120 65 0 0 # * cp_ * angle_coeff 10 120 50 0 0 # * n_ * angle_coeff 11 111.87 40.837 -15.667 0 # cp nn h* angle_coeff 12 109.5 60 0 0 # * o_ * angle_coeff 13 120.05 44.715 -22.735 0 # c cp cp angle_coeff 14 111 44.323 -9.4454 0 # cp c cp angle_coeff 15 108.4 43.959 -8.3924 -9.3379 # c c cp angle_coeff 16 112.67 39.516 -7.443 -9.5583 # c c c angle_coeff 17 110.77 41.453 -10.604 5.129 # c c h angle_coeff 18 107.66 39.641 -12.921 -2.4318 # h c h angle_coeff 19 118.9 61.023 -34.993 0 # cp cp cp dihedral_coeff 1 8.3667 0 1.1932 0 0 0 # cp cp cp cp dihedral_coeff 2 0 0 3.9661 0 0 0 # cp cp cp h dihedral_coeff 3 8.3667 0 1.1932 0 0 0 # cp cp cp cp dihedral_coeff 4 0 0 5.3826 0 0 0 # cp cp cp nn dihedral_coeff 5 0 0 4.8498 0 0 0 # cp cp cp o dihedral_coeff 6 0 0 3.9661 0 0 0 # cp cp cp h dihedral_coeff 7 0 0 1.8769 0 0 0 # h cp cp h dihedral_coeff 8 8.3667 0 1.1932 0 0 0 # cp cp cp cp dihedral_coeff 9 0 0 4.8498 0 0 0 # cp cp cp o dihedral_coeff 10 0 0 3.9661 0 0 0 # h cp cp cp dihedral_coeff 11 0 0 1.7234 0 0 0 # h cp cp o dihedral_coeff 12 0 0 1.8 0 0 0 # * cp_ o_ * dihedral_coeff 13 0 0 2.25 0 0 0 # * cp_ n_ * dihedral_coeff 14 0 0 1.219 0 0 0 # cp cp nn h* dihedral_coeff 15 0 0 2.25 0 0 0 # * cp_ n_ * dihedral_coeff 16 0 0 2.25 0 0 0 # * cp_ n_ * dihedral_coeff 17 0 0 1.559 0 0 0 # c cp cp h dihedral_coeff 18 0 0 4.4072 0 0 0 # c cp cp cp dihedral_coeff 19 -0.2802 0 -0.0678 0 -0.0122 0 # cp c cp cp dihedral_coeff 20 -0.2802 0 -0.0678 0 -0.0122 0 # c c cp cp dihedral_coeff 21 -0.0228 0 0.028 0 -0.1863 0 # cp c c h dihedral_coeff 22 0 0 0.0316 0 -0.1681 0 # c c c h dihedral_coeff 23 0 0 1.3331 0 0 0 # h cp cp nn dihedral_coeff 24 0 0 5.3826 0 0 0 # cp cp cp nn dihedral_coeff 25 0 0 4.8498 0 0 0 # cp cp cp o dihedral_coeff 26 8.3667 0 1.1932 0 0 0 # cp cp cp cp improper_coeff 1 7.1794 0 # cp cp cp cp improper_coeff 2 4.8912 0 # cp cp cp h improper_coeff 3 4.8912 0 # cp cp cp h improper_coeff 4 13.042 0 # cp cp cp o improper_coeff 5 10 0 # * cp_ * * improper_coeff 6 0.1 0 # * n_ * * improper_coeff 7 7.8153 0 # c cp cp cp improper_coeff 8 0.0 0.0 # c3 c0 cp cp improper_coeff 9 0.0 0.0 # c3 c0 c3 cp improper_coeff 10 0.0 0.0 # c0 c3 hc hc improper_coeff 11 0.0 0.0 # hc c3 hc hc improper_coeff 12 0.1 0 # * n_ * * improper_coeff 13 10.786 0 # cp cp cp nn improper_coeff 14 4.8912 0 # cp cp cp h angle_coeff 1 bb 68.286 1.417 1.417 # cp cp cp angle_coeff 2 bb 1.0795 1.417 1.0982 # cp cp h angle_coeff 3 bb 68.286 1.417 1.417 # cp cp cp angle_coeff 4 bb 1.0795 1.417 1.0982 # cp cp h angle_coeff 5 bb 68.286 1.417 1.417 # cp cp cp angle_coeff 6 bb 48.475 1.417 1.3768 # cp cp o angle_coeff 7 bb 46.951 1.417 1.3912 # cp cp nn angle_coeff 8 bb 48.475 1.417 1.3768 # cp cp o angle_coeff 9 bb 0.0 1.3912 1.3768 # * cp_ * angle_coeff 10 bb 0.0 1.3912 1.3912 # * n_ * angle_coeff 11 bb 4.5393 1.3912 1.0012 # cp nn h* angle_coeff 12 bb 0.0 1.3768 1.3768 # * o_ * angle_coeff 13 bb 12.068 1.501 1.417 # c cp cp angle_coeff 14 bb 0.0 1.501 1.501 # cp c cp angle_coeff 15 bb 0 1.53 1.501 # c c cp angle_coeff 16 bb 0 1.53 1.53 # c c c angle_coeff 17 bb 3.3872 1.53 1.101 # c c h angle_coeff 18 bb 5.3316 1.101 1.101 # h c h angle_coeff 19 bb 68.286 1.417 1.417 # cp cp cp angle_coeff 1 ba 28.871 28.871 1.417 1.417 # cp cp cp angle_coeff 2 ba 20.003 24.218 1.417 1.0982 # cp cp h angle_coeff 3 ba 28.871 28.871 1.417 1.417 # cp cp cp angle_coeff 4 ba 20.003 24.218 1.417 1.0982 # cp cp h angle_coeff 5 ba 28.871 28.871 1.417 1.417 # cp cp cp angle_coeff 6 ba 58.479 107.68 1.417 1.3768 # cp cp o angle_coeff 7 ba 39.404 73.655 1.417 1.3912 # cp cp nn angle_coeff 8 ba 58.479 107.68 1.417 1.3768 # cp cp o angle_coeff 9 ba 0.0 0.0 1.3912 1.3768 # * cp_ * angle_coeff 10 ba 0.0 0.0 1.3912 1.3912 # * n_ * angle_coeff 11 ba 38.57 16.552 1.3912 1.0012 # cp nn h* angle_coeff 12 ba 0.0 0.0 1.3768 1.3768 # * o_ * angle_coeff 13 ba 47.058 31.077 1.501 1.417 # c cp cp angle_coeff 14 ba 0.0 0.0 1.501 1.501 # cp c cp angle_coeff 15 ba 0 0 1.53 1.501 # c c cp angle_coeff 16 ba 8.016 8.016 1.53 1.53 # c c c angle_coeff 17 ba 20.754 11.421 1.53 1.101 # c c h angle_coeff 18 ba 18.103 18.103 1.101 1.101 # h c h angle_coeff 19 ba 28.871 28.871 1.417 1.417 # cp cp cp dihedral_coeff 1 mbt 27.599 -2.312 0 1.417 # cp cp cp cp dihedral_coeff 2 mbt 0 -1.1521 0 1.417 # cp cp cp h dihedral_coeff 3 mbt 27.599 -2.312 0 1.417 # cp cp cp cp dihedral_coeff 4 mbt 0 -0.5693 0 1.417 # cp cp cp nn dihedral_coeff 5 mbt 0 4.8255 0 1.417 # cp cp cp o dihedral_coeff 6 mbt 0 -1.1521 0 1.417 # cp cp cp h dihedral_coeff 7 mbt 0 4.8228 0 1.417 # h cp cp h dihedral_coeff 8 mbt 27.599 -2.312 0 1.417 # cp cp cp cp dihedral_coeff 9 mbt 0 4.8255 0 1.417 # cp cp cp o dihedral_coeff 10 mbt 0 -1.1521 0 1.417 # h cp cp cp dihedral_coeff 11 mbt 0 5.5432 0 1.417 # h cp cp o dihedral_coeff 12 mbt 0.0 0.0 0.0 1.3768 # * cp_ o_ * dihedral_coeff 13 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ * dihedral_coeff 14 mbt 0 3.2085 0 1.3912 # cp cp nn h* dihedral_coeff 15 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ * dihedral_coeff 16 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ * dihedral_coeff 17 mbt 0 3.9421 0 1.417 # c cp cp h dihedral_coeff 18 mbt 0 9.1792 0 1.417 # c cp cp cp dihedral_coeff 19 mbt 0.0 0.0 0.0 1.501 # cp c cp cp dihedral_coeff 20 mbt 0 0 0 1.501 # c c cp cp dihedral_coeff 21 mbt 0 0 0 1.53 # cp c c h dihedral_coeff 22 mbt -14.879 -3.6581 -0.3138 1.53 # c c c h dihedral_coeff 23 mbt 0 2.2883 0 1.417 # h cp cp nn dihedral_coeff 24 mbt 0 -0.5693 0 1.417 # cp cp cp nn dihedral_coeff 25 mbt 0 4.8255 0 1.417 # cp cp cp o dihedral_coeff 26 mbt 27.599 -2.312 0 1.417 # cp cp cp cp dihedral_coeff 1 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp dihedral_coeff 2 ebt 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 # cp cp cp h dihedral_coeff 3 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp dihedral_coeff 4 ebt 0 -6.5404 0 0 -7.3477 0 1.417 1.3912 # cp cp cp nn dihedral_coeff 5 ebt 0 0.2655 0 0 4.8905 0 1.417 1.3768 # cp cp cp o dihedral_coeff 6 ebt 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 # cp cp cp h dihedral_coeff 7 ebt 0 -0.689 0 0 -0.689 0 1.0982 1.0982 # h cp cp h dihedral_coeff 8 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp dihedral_coeff 9 ebt 0 0.2655 0 0 4.8905 0 1.417 1.3768 # cp cp cp o dihedral_coeff 10 ebt 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 # h cp cp cp dihedral_coeff 11 ebt 0 -1.5867 0 0 4.2641 0 1.0982 1.3768 # h cp cp o dihedral_coeff 12 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.417 1.3768 # * cp_ o_ * dihedral_coeff 13 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.417 1.3912 # * cp_ n_ * dihedral_coeff 14 ebt 0 -3.7281 0 0 0.2849 0 1.417 1.0012 # cp cp nn h* dihedral_coeff 15 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3912 # * cp_ n_ * dihedral_coeff 16 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0012 # * cp_ n_ * dihedral_coeff 17 ebt 0 -1.797 0 0 -0.4879 0 1.501 1.0982 # c cp cp h dihedral_coeff 18 ebt 0 0.2421 0 0 -0.6918 0 1.501 1.417 # c cp cp cp dihedral_coeff 19 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.501 1.417 # cp c cp cp dihedral_coeff 20 ebt 0 0 0 0 0 0 1.53 1.417 # c c cp cp dihedral_coeff 21 ebt 0 0 0 0 0 0 1.501 1.101 # cp c c h dihedral_coeff 22 ebt 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 # c c c h dihedral_coeff 23 ebt 0 -2.6482 0 0 -1.6402 0 1.0982 1.3912 # h cp cp nn dihedral_coeff 24 ebt 0 -6.5404 0 0 -7.3477 0 1.417 1.3912 # cp cp cp nn dihedral_coeff 25 ebt 0 0.2655 0 0 4.8905 0 1.417 1.3768 # cp cp cp o dihedral_coeff 26 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp dihedral_coeff 1 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp dihedral_coeff 2 at 0 2.5014 0 0 2.7147 0 118.9 117.94 # cp cp cp h dihedral_coeff 3 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp dihedral_coeff 4 at 0 9.0901 0 0 -6.0882 0 118.9 121.46 # cp cp cp nn dihedral_coeff 5 at 0 10.015 0 0 1.7404 0 118.9 123.42 # cp cp cp o dihedral_coeff 6 at 0 2.5014 0 0 2.7147 0 118.9 117.94 # cp cp cp h dihedral_coeff 7 at 0 2.4501 0 0 2.4501 0 117.94 117.94 # h cp cp h dihedral_coeff 8 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp dihedral_coeff 9 at 0 10.015 0 0 1.7404 0 118.9 123.42 # cp cp cp o dihedral_coeff 10 at 0 2.7147 0 0 2.5014 0 117.94 118.9 # h cp cp cp dihedral_coeff 11 at 0 1.8729 0 0 2.5706 0 117.94 123.42 # h cp cp o dihedral_coeff 12 at 0.0 0.0 0.0 0.0 0.0 0.0 123.42 109.5 # * cp_ o_ * dihedral_coeff 13 at 0.0 0.0 0.0 0.0 0.0 0.0 121.46 120 # * cp_ n_ * dihedral_coeff 14 at 0 1.2616 0 0 0.7744 0 121.46 111.87 # cp cp nn h* dihedral_coeff 15 at 0.0 0.0 0.0 0.0 0.0 0.0 120 120 # * cp_ n_ * dihedral_coeff 16 at 0.0 0.0 0.0 0.0 0.0 0.0 120 111.87 # * cp_ n_ * dihedral_coeff 17 at 0 -0.1242 0 0 3.4601 0 120.05 117.94 # c cp cp h dihedral_coeff 18 at 0 -4.4683 0 0 3.8987 0 120.05 118.9 # c cp cp cp dihedral_coeff 19 at 0.0 0.0 0.0 0.0 0.0 0.0 111 120.05 # cp c cp cp dihedral_coeff 20 at 0 0 0 0 0 0 108.4 120.05 # c c cp cp dihedral_coeff 21 at 0 0 0 0 0 0 108.4 110.77 # cp c c h dihedral_coeff 22 at -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 # c c c h dihedral_coeff 23 at 0 2.9813 0 0 0.2787 0 117.94 121.46 # h cp cp nn dihedral_coeff 24 at 0 9.0901 0 0 -6.0882 0 118.9 121.46 # cp cp cp nn dihedral_coeff 25 at 0 10.015 0 0 1.7404 0 118.9 123.42 # cp cp cp o dihedral_coeff 26 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp dihedral_coeff 1 aat 0 118.9 118.9 # cp cp cp cp dihedral_coeff 2 aat -4.8141 118.9 117.94 # cp cp cp h dihedral_coeff 3 aat 0 118.9 118.9 # cp cp cp cp dihedral_coeff 4 aat 0 118.9 121.46 # cp cp cp nn dihedral_coeff 5 aat -21.025 118.9 123.42 # cp cp cp o dihedral_coeff 6 aat -4.8141 118.9 117.94 # cp cp cp h dihedral_coeff 7 aat 0.3598 117.94 117.94 # h cp cp h dihedral_coeff 8 aat 0 118.9 118.9 # cp cp cp cp dihedral_coeff 9 aat -21.025 118.9 123.42 # cp cp cp o dihedral_coeff 10 aat -4.8141 117.94 118.9 # h cp cp cp dihedral_coeff 11 aat 4.2296 117.94 123.42 # h cp cp o dihedral_coeff 12 aat 0.0 123.42 109.5 # * cp_ o_ * dihedral_coeff 13 aat 0.0 121.46 120 # * cp_ n_ * dihedral_coeff 14 aat -7.1755 121.46 111.87 # cp cp nn h* dihedral_coeff 15 aat 0.0 120 120 # * cp_ n_ * dihedral_coeff 16 aat 0.0 120 111.87 # * cp_ n_ * dihedral_coeff 17 aat 4.4444 120.05 117.94 # c cp cp h dihedral_coeff 18 aat -14.41 120.05 118.9 # c cp cp cp dihedral_coeff 19 aat 0.0 111 120.05 # cp c cp cp dihedral_coeff 20 aat 0 108.4 120.05 # c c cp cp dihedral_coeff 21 aat 0 108.4 110.77 # cp c c h dihedral_coeff 22 aat -16.164 112.67 110.77 # c c c h dihedral_coeff 23 aat 0 117.94 121.46 # h cp cp nn dihedral_coeff 24 aat 0 118.9 121.46 # cp cp cp nn dihedral_coeff 25 aat -21.025 118.9 123.42 # cp cp cp o dihedral_coeff 26 aat 0 118.9 118.9 # cp cp cp cp dihedral_coeff 1 bb13 53 1.417 1.417 # cp cp cp cp dihedral_coeff 2 bb13 -6.2741 1.417 1.0982 # cp cp cp h dihedral_coeff 3 bb13 53 1.417 1.417 # cp cp cp cp dihedral_coeff 4 bb13 -9.7999 1.417 1.3912 # cp cp cp nn dihedral_coeff 5 bb13 -2.2436 1.417 1.3768 # cp cp cp o dihedral_coeff 6 bb13 -6.2741 1.417 1.0982 # cp cp cp h dihedral_coeff 7 bb13 -1.7077 1.0982 1.0982 # h cp cp h dihedral_coeff 8 bb13 53 1.417 1.417 # cp cp cp cp dihedral_coeff 9 bb13 -2.2436 1.417 1.3768 # cp cp cp o dihedral_coeff 10 bb13 -6.2741 1.0982 1.417 # h cp cp cp dihedral_coeff 11 bb13 2.0517 1.0982 1.3768 # h cp cp o dihedral_coeff 12 bb13 0.0 1.417 1.3768 # * cp_ o_ * dihedral_coeff 13 bb13 0.0 1.417 1.3912 # * cp_ n_ * dihedral_coeff 14 bb13 4.2366 1.417 1.0012 # cp cp nn h* dihedral_coeff 15 bb13 0.0 1.3768 1.3912 # * cp_ n_ * dihedral_coeff 16 bb13 0.0 1.3768 1.0012 # * cp_ n_ * dihedral_coeff 17 bb13 0.8743 1.501 1.0982 # c cp cp h dihedral_coeff 18 bb13 2.5085 1.501 1.417 # c cp cp cp dihedral_coeff 19 bb13 0.0 1.501 1.417 # cp c cp cp dihedral_coeff 20 bb13 0.0 1.53 1.417 # c c cp cp dihedral_coeff 21 bb13 0.0 1.501 1.101 # cp c c h dihedral_coeff 22 bb13 0.0 1.53 1.101 # c c c h dihedral_coeff 23 bb13 -1.0746 1.0982 1.3912 # h cp cp nn dihedral_coeff 24 bb13 -9.7999 1.417 1.3912 # cp cp cp nn dihedral_coeff 25 bb13 -2.2436 1.417 1.3768 # cp cp cp o dihedral_coeff 26 bb13 53 1.417 1.417 # cp cp cp cp improper_coeff 1 aa 0 0 0 118.9 118.9 118.9 # cp cp cp cp improper_coeff 2 aa 0 0 0 118.9 117.94 117.94 # cp cp cp h improper_coeff 3 aa 0 0 0 118.9 117.94 117.94 # cp cp cp h improper_coeff 4 aa 0 0 0 118.9 123.42 123.42 # cp cp cp o improper_coeff 5 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * cp_ * * improper_coeff 6 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * n_ * * improper_coeff 7 aa 0 0 0 120.05 120.05 118.9 # c cp cp cp improper_coeff 8 aa 0.0 0.0 0.0 120.0 120.0 120.0 # c3 c0 cp cp improper_coeff 9 aa 0.0 0.0 0.0 120.0 120.0 120.0 # c3 c0 c3 cp improper_coeff 10 aa 0.2738 -0.4825 0.2738 110.77 110.77 107.66 # c c h h improper_coeff 11 aa -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 # h c h h improper_coeff 12 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * n_ * * improper_coeff 13 aa 0 0 0 118.9 121.46 121.46 # cp cp cp nn improper_coeff 14 aa 0 0 0 118.9 117.94 117.94 # cp cp cp h pair_coeff 1 1 0.007 3.75 # c0 - pair_coeff 2 2 0.071 3.884 # c3 - pair_coeff 3 3 0.0668 3.9147 # cp - pair_coeff 4 4 0.0568 3.9147 # cpc - pair_coeff 5 5 0.023 2.878 # h - pair_coeff 6 6 0.008 1.087 # h* - pair_coeff 7 7 0.092 3.89 # nn - pair_coeff 8 8 0.096 3.58 # o - pair_coeff 9 9 0.12 3.3 # oc -