! Filename = 1ci_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 01:15:08 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 1ci_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue 1CI ! centre C11 ! atom C11 C10 C9 CL C8 C7 C6 N1 C5 C4 \ N3 C2 ! fragment_all C11 C10 C9 CL C8 C7 C6 N1 C5 C4 \ N3 C2 ! fragment_sc C11 C10 C9 CL C8 C7 C6 N1 C5 C4 \ N3 C2 ! side-chain C11 C10 C9 CL C8 C7 C6 N1 C5 C4 \ N3 C2 ! ! connectivity ! connect_all C11 C10 C9 CL connect_all C11 C6 C7 C8 C9 connect_all C6 N1 C5 C4 N3 C2 N1 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! ! ! bond lengths ! bond_distance C11 C10 1.381 0.020 bond_distance C11 C6 1.388 0.020 bond_distance C10 C9 1.384 0.020 bond_distance C9 CL 1.736 0.020 bond_distance C9 C8 1.383 0.020 bond_distance C8 C7 1.381 0.020 bond_distance C7 C6 1.388 0.020 bond_distance C6 N1 1.403 0.020 bond_distance N1 C5 1.371 0.020 bond_distance N1 C2 1.358 0.020 bond_distance C5 C4 1.346 0.020 bond_distance C4 N3 1.341 0.020 bond_distance N3 C2 1.305 0.020 ! ! bond angles ! bond_angle C10 C11 C6 119.95 2.00 bond_angle C11 C10 C9 120.04 2.00 bond_angle C10 C9 CL 119.92 2.00 bond_angle C10 C9 C8 120.13 2.00 bond_angle CL C9 C8 119.95 2.00 bond_angle C9 C8 C7 120.04 2.00 bond_angle C8 C7 C6 119.97 2.00 bond_angle C11 C6 C7 119.87 2.00 bond_angle C11 C6 N1 120.04 2.00 bond_angle C7 C6 N1 120.09 2.00 bond_angle C6 N1 C5 126.43 2.00 bond_angle C6 N1 C2 126.46 2.00 bond_angle C5 N1 C2 107.11 2.00 bond_angle N1 C5 C4 106.81 2.00 bond_angle C5 C4 N3 108.21 2.00 bond_angle C4 N3 C2 109.34 2.00 bond_angle N1 C2 N3 108.53 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C6 C11 C10 C9 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed C10 C11 C6 C7 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C10 C11 C6 N1 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C11 C10 C9 CL 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C11 C10 C9 C8 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C10 C9 C8 C7 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed CL C9 C8 C7 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C9 C8 C7 C6 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed C8 C7 C6 C11 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C8 C7 C6 N1 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C11 C6 N1 C5 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C11 C6 N1 C2 0.00 2.00 ! CIS torsion - Actual value : -0.31 torsion_fixed C7 C6 N1 C5 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C7 C6 N1 C2 180.00 2.00 ! TRANS torsion - Actual value : 179.69 torsion_fixed C6 N1 C5 C4 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C2 N1 C5 C4 0.00 2.00 ! CIS torsion - Actual value : 0.25 torsion_fixed C6 N1 C2 N3 180.00 2.00 ! TRANS torsion - Actual value : 179.85 torsion_fixed C5 N1 C2 N3 0.00 2.00 ! CIS torsion - Actual value : -0.41 torsion_fixed N1 C5 C4 N3 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C5 C4 N3 C2 0.00 2.00 ! CIS torsion - Actual value : -0.26 torsion_fixed C4 N3 C2 N1 0.00 2.00 ! CIS torsion - Actual value : 0.42 ! ! improper torsion angles ! torsion_fixed C9 C10 CL C8 0.00 2.00 ! Actual value : 0.01 torsion_fixed C6 C11 C7 N1 0.00 2.00 ! Actual value : 0.00 torsion_fixed N1 C6 C5 C2 0.00 2.00 ! Actual value : -0.17 !