! Filename = u73_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 05:46:49 2008 for A. Nonymous ! Auto-generated by XPLO2D from file u73_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue U73 ! centre C1 ! atom O11 C10 N9 C3 N4 C5 S2 C1 C6 C8 \ C7 C12 C13 C14 C15 C16 N17 C18 ! fragment_all O11 C10 N9 C3 N4 C5 S2 C1 C6 C8 \ C7 C12 C13 C14 C15 C16 N17 C18 ! fragment_sc O11 C10 N9 C3 N4 C5 S2 C1 C6 C8 \ C7 C12 C13 C14 C15 C16 N17 C18 ! side-chain O11 C10 N9 C3 N4 C5 S2 C1 C6 C8 \ C7 C12 C13 C14 C15 C16 N17 C18 ! ! connectivity ! connect_all O11 C10 N9 C3 N4 C5 C1 S2 C3 connect_all C10 C12 C13 C14 C15 C16 N17 C18 C13 connect_all C1 C6 C8 connect_all C6 C7 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C5 C1 C6 C8 C8 C7 torsion tor2 C10 C12 C13 C14 C14 C15 C16 N17 C18 ! ! bond lengths ! bond_distance O11 C10 1.216 0.020 bond_distance C10 N9 1.325 0.020 bond_distance C10 C12 1.507 0.020 bond_distance N9 C3 1.335 0.020 bond_distance C3 N4 1.363 0.020 bond_distance C3 S2 1.734 0.020 bond_distance N4 C5 1.358 0.020 bond_distance C5 C1 1.337 0.020 bond_distance S2 C1 1.784 0.020 bond_distance C1 C6 1.506 0.020 bond_distance C6 C8 1.529 0.020 bond_distance C6 C7 1.530 0.020 bond_distance C12 C13 1.507 0.020 bond_distance C13 C14 1.387 0.020 bond_distance C13 C18 1.380 0.020 bond_distance C14 C15 1.386 0.020 bond_distance C15 C16 1.381 0.020 bond_distance C16 N17 1.320 0.020 bond_distance N17 C18 1.318 0.020 ! ! bond angles ! bond_angle O11 C10 N9 120.03 2.00 bond_angle O11 C10 C12 119.98 2.00 bond_angle N9 C10 C12 119.99 2.00 bond_angle C10 N9 C3 119.97 2.00 bond_angle N9 C3 N4 128.88 2.00 bond_angle N9 C3 S2 128.93 2.00 bond_angle N4 C3 S2 102.19 2.00 bond_angle C3 N4 C5 118.95 2.00 bond_angle N4 C5 C1 118.73 2.00 bond_angle C3 S2 C1 98.26 2.00 bond_angle C5 C1 S2 101.88 2.00 bond_angle C5 C1 C6 129.06 2.00 bond_angle S2 C1 C6 129.06 2.00 bond_angle C1 C6 C8 109.49 2.00 bond_angle C1 C6 C7 109.51 2.00 bond_angle C8 C6 C7 109.47 2.00 bond_angle C10 C12 C13 109.46 2.00 bond_angle C12 C13 C14 120.39 2.00 bond_angle C12 C13 C18 120.47 2.00 bond_angle C14 C13 C18 119.14 2.00 bond_angle C13 C14 C15 118.42 2.00 bond_angle C14 C15 C16 119.17 2.00 bond_angle C15 C16 N17 120.73 2.00 bond_angle C16 N17 C18 121.71 2.00 bond_angle C13 C18 N17 120.83 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed O11 C10 N9 C3 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C12 C10 N9 C3 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed O11 C10 C12 C13 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed N9 C10 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C10 N9 C3 N4 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C10 N9 C3 S2 0.00 2.00 ! CIS torsion - Actual value : 0.31 torsion_fixed N9 C3 N4 C5 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed S2 C3 N4 C5 0.00 2.00 ! CIS torsion - Actual value : -0.21 torsion_fixed N9 C3 S2 C1 180.00 2.00 ! TRANS torsion - Actual value : -179.89 torsion_fixed N4 C3 S2 C1 0.00 2.00 ! CIS torsion - Actual value : 0.32 torsion_fixed C3 N4 C5 C1 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed N4 C5 C1 S2 0.00 2.00 ! CIS torsion - Actual value : 0.28 torsion_fixed N4 C5 C1 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C3 S2 C1 C5 0.00 2.00 ! CIS torsion - Actual value : -0.34 torsion_fixed C3 S2 C1 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_flexible C5 C1 C6 C8 120.00 20.00 ! 60/90/120 torsion - Actual value : 120.01 torsion_flexible C5 C1 C6 C7 -120.00 20.00 ! 60/90/120 torsion - Actual value : -119.96 torsion_flexible S2 C1 C6 C8 -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.35 torsion_flexible S2 C1 C6 C7 60.00 20.00 ! 60/90/120 torsion - Actual value : 59.68 torsion_flexible C10 C12 C13 C14 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.05 torsion_flexible C10 C12 C13 C18 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.35 torsion_fixed C12 C13 C14 C15 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C18 C13 C14 C15 0.00 2.00 ! CIS torsion - Actual value : 0.35 torsion_fixed C12 C13 C18 N17 180.00 2.00 ! TRANS torsion - Actual value : 179.73 torsion_fixed C14 C13 C18 N17 0.00 2.00 ! CIS torsion - Actual value : -0.67 torsion_fixed C13 C14 C15 C16 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C14 C15 C16 N17 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C15 C16 N17 C18 0.00 2.00 ! CIS torsion - Actual value : -0.30 torsion_fixed C16 N17 C18 C13 0.00 2.00 ! CIS torsion - Actual value : 0.65 ! ! improper torsion angles ! torsion_fixed C10 O11 N9 C12 0.00 2.00 ! Actual value : -0.03 torsion_fixed C3 N9 N4 S2 0.00 2.00 ! Actual value : 0.15 torsion_fixed C1 C5 S2 C6 0.00 2.00 ! Actual value : -0.14 torsion_fixed C6 C1 C8 C7 -35.00 2.00 ! Actual value : -35.35 torsion_fixed C13 C12 C14 C18 0.00 2.00 ! Actual value : -0.23 !