! Filename = cbt_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 05:09:05 2008 for A. Nonymous ! Auto-generated by XPLO2D from file cbt_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue CBT ! centre C1 ! atom CL3 C29 C28 C26 C27 C25 C22 C17 N13 C16 \ N18 N20 N21 N19 C1 C2 C3 C5 C7 CL8 \ C6 C4 ! fragment_all CL3 C29 C28 C26 C27 C25 C22 C17 N13 C16 \ N18 N20 N21 N19 C1 C2 C3 C5 C7 CL8 \ C6 C4 ! fragment_sc CL3 C29 C28 C26 C27 C25 C22 C17 N13 C16 \ N18 N20 N21 N19 C1 C2 C3 C5 C7 CL8 \ C6 C4 ! side-chain CL3 C29 C28 C26 C27 C25 C22 C17 N13 C16 \ N18 N20 N21 N19 C1 C2 C3 C5 C7 CL8 \ C6 C4 ! ! connectivity ! connect_all CL3 C29 C28 C26 C22 C25 C27 C29 connect_all C22 C17 N13 C16 N18 N20 N21 N19 C16 connect_all N13 C1 C2 C3 C5 C7 CL8 connect_all C2 C4 C6 C7 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 N13 C17 C22 C26 CL3 C29 C28 C26 C27 C25 torsion tor2 C16 N13 C17 C22 CL3 C29 C28 C26 C27 C25 C22 torsion tor3 C17 N13 C1 C2 C2 C3 C5 C7 CL8 C6 C4 torsion tor4 N13 C1 C2 C3 C3 C5 C7 CL8 C6 C4 ! ! bond lengths ! bond_distance CL3 C29 1.736 0.020 bond_distance C29 C28 1.383 0.020 bond_distance C29 C27 1.384 0.020 bond_distance C28 C26 1.382 0.020 bond_distance C26 C22 1.381 0.020 bond_distance C27 C25 1.382 0.020 bond_distance C25 C22 1.383 0.020 bond_distance C22 C17 1.507 0.020 bond_distance C17 N13 1.463 0.020 bond_distance N13 C16 1.397 0.020 bond_distance N13 C1 1.464 0.020 bond_distance C16 N18 1.317 0.020 bond_distance C16 N19 1.333 0.020 bond_distance N18 N20 1.405 0.020 bond_distance N20 N21 1.288 0.020 bond_distance N21 N19 1.286 0.020 bond_distance C1 C2 1.507 0.020 bond_distance C2 C3 1.382 0.020 bond_distance C2 C4 1.382 0.020 bond_distance C3 C5 1.382 0.020 bond_distance C5 C7 1.382 0.020 bond_distance C7 CL8 1.736 0.020 bond_distance C7 C6 1.384 0.020 bond_distance C6 C4 1.382 0.020 ! ! bond angles ! bond_angle CL3 C29 C28 120.06 2.00 bond_angle CL3 C29 C27 120.02 2.00 bond_angle C28 C29 C27 119.92 2.00 bond_angle C29 C28 C26 120.01 2.00 bond_angle C28 C26 C22 120.06 2.00 bond_angle C29 C27 C25 120.00 2.00 bond_angle C27 C25 C22 119.99 2.00 bond_angle C26 C22 C25 120.01 2.00 bond_angle C26 C22 C17 120.05 2.00 bond_angle C25 C22 C17 119.94 2.00 bond_angle C22 C17 N13 109.49 2.00 bond_angle C17 N13 C16 120.01 2.00 bond_angle C17 N13 C1 120.03 2.00 bond_angle C16 N13 C1 119.96 2.00 bond_angle N13 C16 N18 126.23 2.00 bond_angle N13 C16 N19 126.23 2.00 bond_angle N18 C16 N19 107.54 2.00 bond_angle C16 N18 N20 105.88 2.00 bond_angle N18 N20 N21 107.07 2.00 bond_angle N20 N21 N19 109.64 2.00 bond_angle C16 N19 N21 109.86 2.00 bond_angle N13 C1 C2 109.46 2.00 bond_angle C1 C2 C3 119.99 2.00 bond_angle C1 C2 C4 120.00 2.00 bond_angle C3 C2 C4 120.01 2.00 bond_angle C2 C3 C5 120.01 2.00 bond_angle C3 C5 C7 120.02 2.00 bond_angle C5 C7 CL8 120.04 2.00 bond_angle C5 C7 C6 119.96 2.00 bond_angle CL8 C7 C6 120.00 2.00 bond_angle C7 C6 C4 119.99 2.00 bond_angle C2 C4 C6 120.01 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed CL3 C29 C28 C26 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C27 C29 C28 C26 0.00 2.00 ! CIS torsion - Actual value : 0.30 torsion_fixed CL3 C29 C27 C25 180.00 2.00 ! TRANS torsion - Actual value : 179.80 torsion_fixed C28 C29 C27 C25 0.00 2.00 ! CIS torsion - Actual value : -0.54 torsion_fixed C29 C28 C26 C22 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C28 C26 C22 C25 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed C28 C26 C22 C17 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C29 C27 C25 C22 0.00 2.00 ! CIS torsion - Actual value : 0.49 torsion_fixed C27 C25 C22 C26 0.00 2.00 ! CIS torsion - Actual value : -0.19 torsion_fixed C27 C25 C22 C17 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_flexible C26 C22 C17 N13 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.99 torsion_flexible C25 C22 C17 N13 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.98 torsion_flexible C22 C17 N13 C16 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.93 torsion_flexible C22 C17 N13 C1 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.02 torsion_fixed C17 N13 C16 N18 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C17 N13 C16 N19 0.00 2.00 ! CIS torsion - Actual value : -0.41 torsion_fixed C1 N13 C16 N18 0.00 2.00 ! CIS torsion - Actual value : 0.08 torsion_fixed C1 N13 C16 N19 180.00 2.00 ! TRANS torsion - Actual value : 179.64 torsion_flexible C17 N13 C1 C2 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.99 torsion_flexible C16 N13 C1 C2 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.06 torsion_fixed N13 C16 N18 N20 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed N19 C16 N18 N20 0.00 2.00 ! CIS torsion - Actual value : 0.34 torsion_fixed N13 C16 N19 N21 180.00 2.00 ! TRANS torsion - Actual value : 179.85 torsion_fixed N18 C16 N19 N21 0.00 2.00 ! CIS torsion - Actual value : -0.52 torsion_fixed C16 N18 N20 N21 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed N18 N20 N21 N19 0.00 2.00 ! CIS torsion - Actual value : -0.27 torsion_fixed N20 N21 N19 C16 0.00 2.00 ! CIS torsion - Actual value : 0.50 torsion_flexible N13 C1 C2 C3 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.04 torsion_flexible N13 C1 C2 C4 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.25 torsion_fixed C1 C2 C3 C5 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C4 C2 C3 C5 0.00 2.00 ! CIS torsion - Actual value : 0.28 torsion_fixed C1 C2 C4 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C3 C2 C4 C6 0.00 2.00 ! CIS torsion - Actual value : -0.54 torsion_fixed C2 C3 C5 C7 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C3 C5 C7 CL8 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C3 C5 C7 C6 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C5 C7 C6 C4 0.00 2.00 ! CIS torsion - Actual value : -0.25 torsion_fixed CL8 C7 C6 C4 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C7 C6 C4 C2 0.00 2.00 ! CIS torsion - Actual value : 0.53 ! ! improper torsion angles ! torsion_fixed C29 CL3 C28 C27 0.00 2.00 ! Actual value : -0.19 torsion_fixed C22 C26 C25 C17 0.00 2.00 ! Actual value : 0.02 torsion_fixed N13 C17 C16 C1 0.00 2.00 ! Actual value : -0.03 torsion_fixed C16 N13 N18 N19 0.00 2.00 ! Actual value : -0.25 torsion_fixed C2 C1 C3 C4 0.00 2.00 ! Actual value : -0.16 torsion_fixed C7 C5 CL8 C6 0.00 2.00 ! Actual value : -0.01 !