bond C NHHE 1342.404 1.328 ! same as C NH2 angle CH1E C NHHE 863.744 116.900 ! same as CH1E C N angle CH2G C NHHE 440.686 118.200 ! same as CH2G C N angle O C NHHE 991.543 122.000 ! same as N C O evaluate ($vdw_radius_N= 3.0) {-0.1} evaluate ($vdw_radius_N = $vdw_radius_N / 2^(1/6)) evaluate ($vdw_radius14_N = $vdw_radius_N -0.3/ 2^(1/6)) evaluate ($vdw_eps=0.1) nonbonded NHHE $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N ! same as NH2 bond C CH3E 1000.000 1.507 ! distance from Corina angle CH3E C O 672.465 120.800 ! same as CH1E C O angle CH3E C NH1 485.856 116.200 ! same as CH1E C NH1 angle CH3E C N 863.744 116.900 ! same as CH1E C N evaluate ($kdih_rigid=1250.0)