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 1.3912 447.04 -784.53 886.17 # cp nn bond_coeff 4 1.3768 428.88 -738.24 1115 # cp o bond_coeff 5 1.417 470.84 -627.62 1327.6 # cp cp bond_coeff 6 1.3768 428.88 -738.24 1115 # cp o bond_coeff 7 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 3 121.46 61.065 -21.617 0 # cp cp nn angle_coeff 4 123.42 73.678 -21.679 0 # cp cp o angle_coeff 5 120 65 0 0 # * cp_ * angle_coeff 6 120 50 0 0 # * n_ * angle_coeff 7 117.94 35.156 -12.468 0 # cp cp h angle_coeff 8 118.9 61.023 -34.993 0 # cp cp cp angle_coeff 9 118.9 61.023 -34.993 0 # cp cp cp angle_coeff 10 123.42 73.678 -21.679 0 # cp cp o angle_coeff 11 109.5 60 0 0 # * o_ * angle_coeff 12 111.87 40.837 -15.667 0 # cp nn h* 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 0 0 5.3826 0 0 0 # cp cp cp nn dihedral_coeff 4 0 0 4.8498 0 0 0 # cp cp cp o dihedral_coeff 5 0 0 1.8769 0 0 0 # h cp cp h dihedral_coeff 6 0 0 2.25 0 0 0 # * cp_ n_ * dihedral_coeff 7 0 0 2.25 0 0 0 # * cp_ n_ * dihedral_coeff 8 0 0 1.3331 0 0 0 # h cp cp nn dihedral_coeff 9 0 0 3.9661 0 0 0 # cp cp cp h dihedral_coeff 10 8.3667 0 1.1932 0 0 0 # cp cp cp cp dihedral_coeff 11 0 0 3.9661 0 0 0 # h cp cp cp dihedral_coeff 12 0 0 1.7234 0 0 0 # h cp cp o dihedral_coeff 13 8.3667 0 1.1932 0 0 0 # cp cp cp cp dihedral_coeff 14 0 0 4.8498 0 0 0 # cp cp cp o dihedral_coeff 15 0 0 1.8 0 0 0 # * cp_ o_ * dihedral_coeff 16 0 0 1.219 0 0 0 # cp cp nn h* dihedral_coeff 17 0 0 2.25 0 0 0 # * cp_ n_ * improper_coeff 1 7.1794 0 # cp cp cp cp improper_coeff 2 4.8912 0 # cp cp cp h improper_coeff 3 10 0 # * cp_ * * improper_coeff 4 0.1 0 # * n_ * * improper_coeff 5 10.786 0 # cp cp cp nn improper_coeff 6 4.8912 0 # cp cp cp h improper_coeff 7 13.042 0 # cp cp cp o improper_coeff 8 0.1 0 # * n_ * * 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 46.951 1.417 1.3912 # cp cp nn angle_coeff 4 bb 48.475 1.417 1.3768 # cp cp o angle_coeff 5 bb 0.0 1.3912 1.3768 # * cp_ * angle_coeff 6 bb 0.0 1.3912 1.3912 # * n_ * angle_coeff 7 bb 1.0795 1.417 1.0982 # cp cp h angle_coeff 8 bb 68.286 1.417 1.417 # cp cp cp angle_coeff 9 bb 68.286 1.417 1.417 # cp cp cp angle_coeff 10 bb 48.475 1.417 1.3768 # cp cp o angle_coeff 11 bb 0.0 1.3768 1.3768 # * o_ * angle_coeff 12 bb 4.5393 1.3912 1.0012 # cp nn h* 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 39.404 73.655 1.417 1.3912 # cp cp nn angle_coeff 4 ba 58.479 107.68 1.417 1.3768 # cp cp o angle_coeff 5 ba 0.0 0.0 1.3912 1.3768 # * cp_ * angle_coeff 6 ba 0.0 0.0 1.3912 1.3912 # * n_ * angle_coeff 7 ba 20.003 24.218 1.417 1.0982 # cp cp h angle_coeff 8 ba 28.871 28.871 1.417 1.417 # cp cp cp angle_coeff 9 ba 28.871 28.871 1.417 1.417 # cp cp cp angle_coeff 10 ba 58.479 107.68 1.417 1.3768 # cp cp o angle_coeff 11 ba 0.0 0.0 1.3768 1.3768 # * o_ * angle_coeff 12 ba 38.57 16.552 1.3912 1.0012 # cp nn h* 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 0 -0.5693 0 1.417 # cp cp cp nn dihedral_coeff 4 mbt 0 4.8255 0 1.417 # cp cp cp o dihedral_coeff 5 mbt 0 4.8228 0 1.417 # h cp cp h dihedral_coeff 6 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ * dihedral_coeff 7 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ * dihedral_coeff 8 mbt 0 2.2883 0 1.417 # h cp cp nn dihedral_coeff 9 mbt 0 -1.1521 0 1.417 # cp cp cp h dihedral_coeff 10 mbt 27.599 -2.312 0 1.417 # cp cp cp cp dihedral_coeff 11 mbt 0 -1.1521 0 1.417 # h cp cp cp dihedral_coeff 12 mbt 0 5.5432 0 1.417 # h cp cp o dihedral_coeff 13 mbt 27.599 -2.312 0 1.417 # cp cp cp cp dihedral_coeff 14 mbt 0 4.8255 0 1.417 # cp cp cp o dihedral_coeff 15 mbt 0.0 0.0 0.0 1.3768 # * cp_ o_ * dihedral_coeff 16 mbt 0 3.2085 0 1.3912 # cp cp nn h* dihedral_coeff 17 mbt 0.0 0.0 0.0 1.3912 # * cp_ n_ * 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 -6.5404 0 0 -7.3477 0 1.417 1.3912 # cp cp cp nn dihedral_coeff 4 ebt 0 0.2655 0 0 4.8905 0 1.417 1.3768 # cp cp cp o dihedral_coeff 5 ebt 0 -0.689 0 0 -0.689 0 1.0982 1.0982 # h cp cp h dihedral_coeff 6 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.417 1.3912 # * cp_ n_ * dihedral_coeff 7 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3912 # * cp_ n_ * dihedral_coeff 8 ebt 0 -2.6482 0 0 -1.6402 0 1.0982 1.3912 # h cp cp nn dihedral_coeff 9 ebt 0 -6.8958 0 0 -0.4669 0 1.417 1.0982 # cp cp cp h dihedral_coeff 10 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp dihedral_coeff 11 ebt 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 # h cp cp cp dihedral_coeff 12 ebt 0 -1.5867 0 0 4.2641 0 1.0982 1.3768 # h cp cp o dihedral_coeff 13 ebt -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 # cp cp cp cp dihedral_coeff 14 ebt 0 0.2655 0 0 4.8905 0 1.417 1.3768 # cp cp cp o dihedral_coeff 15 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.417 1.3768 # * cp_ o_ * dihedral_coeff 16 ebt 0 -3.7281 0 0 0.2849 0 1.417 1.0012 # cp cp nn h* dihedral_coeff 17 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0012 # * cp_ n_ * 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 0 9.0901 0 0 -6.0882 0 118.9 121.46 # cp cp cp nn dihedral_coeff 4 at 0 10.015 0 0 1.7404 0 118.9 123.42 # cp cp cp o dihedral_coeff 5 at 0 2.4501 0 0 2.4501 0 117.94 117.94 # h cp cp h dihedral_coeff 6 at 0.0 0.0 0.0 0.0 0.0 0.0 121.46 120 # * cp_ n_ * dihedral_coeff 7 at 0.0 0.0 0.0 0.0 0.0 0.0 120 120 # * cp_ n_ * dihedral_coeff 8 at 0 2.9813 0 0 0.2787 0 117.94 121.46 # h cp cp nn dihedral_coeff 9 at 0 2.5014 0 0 2.7147 0 118.9 117.94 # cp cp cp h dihedral_coeff 10 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp dihedral_coeff 11 at 0 2.7147 0 0 2.5014 0 117.94 118.9 # h cp cp cp dihedral_coeff 12 at 0 1.8729 0 0 2.5706 0 117.94 123.42 # h cp cp o dihedral_coeff 13 at 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 # cp cp cp cp dihedral_coeff 14 at 0 10.015 0 0 1.7404 0 118.9 123.42 # cp cp cp o dihedral_coeff 15 at 0.0 0.0 0.0 0.0 0.0 0.0 123.42 109.5 # * cp_ o_ * dihedral_coeff 16 at 0 1.2616 0 0 0.7744 0 121.46 111.87 # cp cp nn h* dihedral_coeff 17 at 0.0 0.0 0.0 0.0 0.0 0.0 120 111.87 # * cp_ n_ * 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 0 118.9 121.46 # cp cp cp nn dihedral_coeff 4 aat -21.025 118.9 123.42 # cp cp cp o dihedral_coeff 5 aat 0.3598 117.94 117.94 # h cp cp h dihedral_coeff 6 aat 0.0 121.46 120 # * cp_ n_ * dihedral_coeff 7 aat 0.0 120 120 # * cp_ n_ * dihedral_coeff 8 aat 0 117.94 121.46 # h cp cp nn dihedral_coeff 9 aat -4.8141 118.9 117.94 # cp cp cp h dihedral_coeff 10 aat 0 118.9 118.9 # cp cp cp cp dihedral_coeff 11 aat -4.8141 117.94 118.9 # h cp cp cp dihedral_coeff 12 aat 4.2296 117.94 123.42 # h cp cp o dihedral_coeff 13 aat 0 118.9 118.9 # cp cp cp cp dihedral_coeff 14 aat -21.025 118.9 123.42 # cp cp cp o dihedral_coeff 15 aat 0.0 123.42 109.5 # * cp_ o_ * dihedral_coeff 16 aat -7.1755 121.46 111.87 # cp cp nn h* dihedral_coeff 17 aat 0.0 120 111.87 # * cp_ n_ * 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 -9.7999 1.417 1.3912 # cp cp cp nn dihedral_coeff 4 bb13 -2.2436 1.417 1.3768 # cp cp cp o dihedral_coeff 5 bb13 -1.7077 1.0982 1.0982 # h cp cp h dihedral_coeff 6 bb13 0.0 1.417 1.3912 # * cp_ n_ * dihedral_coeff 7 bb13 0.0 1.3768 1.3912 # * cp_ n_ * dihedral_coeff 8 bb13 -1.0746 1.0982 1.3912 # h cp cp nn dihedral_coeff 9 bb13 -6.2741 1.417 1.0982 # cp cp cp h dihedral_coeff 10 bb13 53 1.417 1.417 # cp cp cp cp dihedral_coeff 11 bb13 -6.2741 1.0982 1.417 # h cp cp cp dihedral_coeff 12 bb13 2.0517 1.0982 1.3768 # h cp cp o dihedral_coeff 13 bb13 53 1.417 1.417 # cp cp cp cp dihedral_coeff 14 bb13 -2.2436 1.417 1.3768 # cp cp cp o dihedral_coeff 15 bb13 0.0 1.417 1.3768 # * cp_ o_ * dihedral_coeff 16 bb13 4.2366 1.417 1.0012 # cp cp nn h* dihedral_coeff 17 bb13 0.0 1.3768 1.0012 # * cp_ n_ * 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 0.0 0.0 120.0 120.0 120.0 # * cp_ * * improper_coeff 4 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * n_ * * improper_coeff 5 aa 0 0 0 118.9 121.46 121.46 # cp cp cp nn improper_coeff 6 aa 0 0 0 118.9 117.94 117.94 # cp cp cp h improper_coeff 7 aa 0 0 0 118.9 123.42 123.42 # cp cp cp o improper_coeff 8 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * n_ * * pair_coeff 1 1 0.0668 3.9147 # cp - pair_coeff 2 2 0.0568 3.9147 # cpc - pair_coeff 3 3 0.023 2.878 # h - pair_coeff 4 4 0.008 1.087 # h* - pair_coeff 5 5 0.092 3.89 # nn - pair_coeff 6 6 0.096 3.58 # o - pair_coeff 7 7 0.12 3.3 # oc -