! Filename = cpz_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 08:54:58 2008 for A. Nonymous ! Auto-generated by XPLO2D from file cpz_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue CPZ ! centre C11 ! atom C11 C10 C9 C8 C7 C6 C4 C2 N1 C5 \ N3 CL ! fragment_all C11 C10 C9 C8 C7 C6 C4 C2 N1 C5 \ N3 CL ! fragment_sc C11 C10 C9 C8 C7 C6 C4 C2 N1 C5 \ N3 CL ! side-chain C11 C10 C9 C8 C7 C6 C4 C2 N1 C5 \ N3 CL ! ! connectivity ! connect_all C11 C10 C9 C8 C7 C6 C11 connect_all C9 CL connect_all C6 C4 C2 N1 C5 N3 C4 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C11 C6 C4 C2 C2 N1 C5 N3 ! ! bond lengths ! bond_distance C11 C10 1.395 0.020 bond_distance C11 C6 1.394 0.020 bond_distance C10 C9 1.395 0.020 bond_distance C9 C8 1.395 0.020 bond_distance C9 CL 1.721 0.020 bond_distance C8 C7 1.395 0.020 bond_distance C7 C6 1.395 0.020 bond_distance C6 C4 1.443 0.020 bond_distance C4 C2 1.373 0.020 bond_distance C4 N3 1.365 0.020 bond_distance C2 N1 1.373 0.020 bond_distance N1 C5 1.315 0.020 bond_distance C5 N3 1.367 0.020 ! ! bond angles ! bond_angle C10 C11 C6 120.01 2.00 bond_angle C11 C10 C9 119.99 2.00 bond_angle C10 C9 C8 119.96 2.00 bond_angle C10 C9 CL 119.99 2.00 bond_angle C8 C9 CL 120.04 2.00 bond_angle C9 C8 C7 120.05 2.00 bond_angle C8 C7 C6 119.96 2.00 bond_angle C11 C6 C7 120.03 2.00 bond_angle C11 C6 C4 119.95 2.00 bond_angle C7 C6 C4 120.02 2.00 bond_angle C6 C4 C2 131.53 2.00 bond_angle C6 C4 N3 123.40 2.00 bond_angle C2 C4 N3 105.07 2.00 bond_angle C4 C2 N1 111.05 2.00 bond_angle C2 N1 C5 104.77 2.00 bond_angle N1 C5 N3 111.78 2.00 bond_angle C4 N3 C5 107.34 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C6 C11 C10 C9 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C10 C11 C6 C7 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C10 C11 C6 C4 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C11 C10 C9 C8 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C11 C10 C9 CL 180.00 2.00 ! TRANS torsion - Actual value : 179.92 torsion_fixed C10 C9 C8 C7 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed CL C9 C8 C7 180.00 2.00 ! TRANS torsion - Actual value : -179.92 torsion_fixed C9 C8 C7 C6 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C8 C7 C6 C11 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C8 C7 C6 C4 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_flexible C11 C6 C4 C2 30.00 20.00 ! Descriptive torsion - Actual value : 30.05 torsion_flexible C11 C6 C4 N3 -150.00 20.00 ! Descriptive torsion - Actual value : -149.99 torsion_flexible C7 C6 C4 C2 -150.00 20.00 ! Descriptive torsion - Actual value : -149.99 torsion_flexible C7 C6 C4 N3 30.00 20.00 ! Descriptive torsion - Actual value : 29.96 torsion_fixed C6 C4 C2 N1 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed N3 C4 C2 N1 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C6 C4 N3 C5 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C2 C4 N3 C5 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C4 C2 N1 C5 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C2 N1 C5 N3 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed N1 C5 N3 C4 0.00 2.00 ! CIS torsion - Actual value : -0.01 ! ! improper torsion angles ! torsion_fixed C9 C10 C8 CL 0.00 2.00 ! Actual value : -0.06 torsion_fixed C6 C11 C7 C4 0.00 2.00 ! Actual value : -0.02 torsion_fixed C4 C6 C2 N3 0.00 2.00 ! Actual value : -0.03 !