! Filename = li8_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 15:26:43 2008 for A. Nonymous ! Auto-generated by XPLO2D from file li8_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue LI8 ! centre C1 ! atom C1 C2 N3 C4 N5 C6 BR7 N8 C10 C11 \ C12 C13 C14 C15 N16 C18 O19 N20 C21 C22 \ C23 C24 N25 C27 C28 N29 C31 O32 C33 C34 \ C35 C36 C37 O38 N39 ! fragment_all C1 C2 N3 C4 N5 C6 BR7 N8 C10 C11 \ C12 C13 C14 C15 N16 C18 O19 N20 C21 C22 \ C23 C24 N25 C27 C28 N29 C31 O32 C33 C34 \ C35 C36 C37 O38 N39 ! fragment_sc C1 C2 N3 C4 N5 C6 BR7 N8 C10 C11 \ C12 C13 C14 C15 N16 C18 O19 N20 C21 C22 \ C23 C24 N25 C27 C28 N29 C31 O32 C33 C34 \ C35 C36 C37 O38 N39 ! side-chain C1 C2 N3 C4 N5 C6 BR7 N8 C10 C11 \ C12 C13 C14 C15 N16 C18 O19 N20 C21 C22 \ C23 C24 N25 C27 C28 N29 C31 O32 C33 C34 \ C35 C36 C37 O38 N39 ! ! connectivity ! connect_all C1 C2 N3 C4 N5 C6 C1 BR7 connect_all C2 N25 C27 C28 C33 N29 C31 O32 connect_all C4 N8 C10 C11 C12 C13 C14 C15 C10 connect_all C12 N16 C18 O19 connect_all C18 N20 C21 C22 C23 C24 N20 connect_all C31 C34 C35 connect_all C34 C36 connect_all C34 C37 O38 connect_all C37 N39 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C4 N8 C10 C11 C11 C12 C13 C14 C15 N16 C18 O19 N20 \ C21 C22 C23 C24 torsion tor2 C11 C12 N16 C18 C18 O19 N20 C21 C22 C23 C24 torsion tor3 N29 C31 C34 C35 C35 C36 C37 O38 N39 torsion tor4 C35 C34 C37 O38 O38 N39 ! ! bond lengths ! bond_distance C1 C2 1.397 0.020 bond_distance C1 C6 1.382 0.020 bond_distance C1 BR7 1.891 0.020 bond_distance C2 N3 1.329 0.020 bond_distance C2 N25 1.385 0.020 bond_distance N3 C4 1.324 0.020 bond_distance C4 N5 1.325 0.020 bond_distance C4 N8 1.385 0.020 bond_distance N5 C6 1.325 0.020 bond_distance N8 C10 1.399 0.020 bond_distance C10 C11 1.387 0.020 bond_distance C10 C15 1.389 0.020 bond_distance C11 C12 1.388 0.020 bond_distance C12 C13 1.389 0.020 bond_distance C12 N16 1.399 0.020 bond_distance C13 C14 1.383 0.020 bond_distance C14 C15 1.382 0.020 bond_distance N16 C18 1.348 0.020 bond_distance C18 O19 1.215 0.020 bond_distance C18 N20 1.348 0.020 bond_distance N20 C21 1.470 0.020 bond_distance N20 C24 1.474 0.020 bond_distance C21 C22 1.542 0.020 bond_distance C22 C23 1.551 0.020 bond_distance C23 C24 1.551 0.020 bond_distance N25 C27 1.465 0.020 bond_distance C27 C28 1.530 0.020 bond_distance C28 C33 1.530 0.020 bond_distance N29 C31 1.348 0.020 bond_distance N29 C33 1.465 0.020 bond_distance C31 O32 1.213 0.020 bond_distance C31 C34 1.507 0.020 bond_distance C34 C35 1.530 0.020 bond_distance C34 C36 1.530 0.020 bond_distance C34 C37 1.507 0.020 bond_distance C37 O38 1.212 0.020 bond_distance C37 N39 1.347 0.020 ! ! bond angles ! bond_angle C2 C1 C6 118.47 2.00 bond_angle C2 C1 BR7 120.77 2.00 bond_angle C6 C1 BR7 120.75 2.00 bond_angle C1 C2 N3 119.03 2.00 bond_angle C1 C2 N25 120.48 2.00 bond_angle N3 C2 N25 120.49 2.00 bond_angle C2 N3 C4 120.63 2.00 bond_angle N3 C4 N5 121.66 2.00 bond_angle N3 C4 N8 119.19 2.00 bond_angle N5 C4 N8 119.15 2.00 bond_angle C4 N5 C6 120.93 2.00 bond_angle C1 C6 N5 119.27 2.00 bond_angle C4 N8 C10 120.02 2.00 bond_angle N8 C10 C11 120.02 2.00 bond_angle N8 C10 C15 120.00 2.00 bond_angle C11 C10 C15 119.98 2.00 bond_angle C10 C11 C12 119.83 2.00 bond_angle C11 C12 C13 119.94 2.00 bond_angle C11 C12 N16 120.00 2.00 bond_angle C13 C12 N16 120.06 2.00 bond_angle C12 C13 C14 120.08 2.00 bond_angle C13 C14 C15 120.12 2.00 bond_angle C10 C15 C14 120.05 2.00 bond_angle C12 N16 C18 120.04 2.00 bond_angle N16 C18 O19 119.97 2.00 bond_angle N16 C18 N20 120.01 2.00 bond_angle O19 C18 N20 120.02 2.00 bond_angle C18 N20 C21 125.66 2.00 bond_angle C18 N20 C24 125.64 2.00 bond_angle C21 N20 C24 108.70 2.00 bond_angle N20 C21 C22 107.28 2.00 bond_angle C21 C22 C23 102.95 2.00 bond_angle C22 C23 C24 101.48 2.00 bond_angle N20 C24 C23 104.72 2.00 bond_angle C2 N25 C27 120.02 2.00 bond_angle N25 C27 C28 109.47 2.00 bond_angle C27 C28 C33 109.44 2.00 bond_angle C31 N29 C33 119.97 2.00 bond_angle N29 C31 O32 120.00 2.00 bond_angle N29 C31 C34 120.01 2.00 bond_angle O32 C31 C34 119.99 2.00 bond_angle C28 C33 N29 109.45 2.00 bond_angle C31 C34 C35 109.47 2.00 bond_angle C31 C34 C36 109.46 2.00 bond_angle C31 C34 C37 109.50 2.00 bond_angle C35 C34 C36 109.43 2.00 bond_angle C35 C34 C37 109.51 2.00 bond_angle C36 C34 C37 109.46 2.00 bond_angle C34 C37 O38 120.01 2.00 bond_angle C34 C37 N39 119.99 2.00 bond_angle O38 C37 N39 120.01 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C6 C1 C2 N3 0.00 2.00 ! CIS torsion - Actual value : -0.45 torsion_fixed C6 C1 C2 N25 180.00 2.00 ! TRANS torsion - Actual value : 179.76 torsion_fixed BR7 C1 C2 N3 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed BR7 C1 C2 N25 0.00 2.00 ! CIS torsion - Actual value : 0.17 torsion_fixed C2 C1 C6 N5 0.00 2.00 ! CIS torsion - Actual value : 0.44 torsion_fixed BR7 C1 C6 N5 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C1 C2 N3 C4 0.00 2.00 ! CIS torsion - Actual value : 0.23 torsion_fixed N25 C2 N3 C4 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C1 C2 N25 C27 180.00 2.00 ! TRANS torsion - Actual value : 179.77 torsion_fixed N3 C2 N25 C27 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C2 N3 C4 N5 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C2 N3 C4 N8 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed N3 C4 N5 C6 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed N8 C4 N5 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed N3 C4 N8 C10 180.00 2.00 ! TRANS torsion - Actual value : -174.17 torsion_fixed N5 C4 N8 C10 0.00 2.00 ! CIS torsion - Actual value : 5.84 torsion_fixed C4 N5 C6 C1 0.00 2.00 ! CIS torsion - Actual value : -0.20 torsion_flexible C4 N8 C10 C11 -141.00 20.00 ! Descriptive torsion - Actual value : -140.59 torsion_flexible C4 N8 C10 C15 40.00 20.00 ! Descriptive torsion - Actual value : 39.63 torsion_fixed N8 C10 C11 C12 180.00 2.00 ! TRANS torsion - Actual value : 179.69 torsion_fixed C15 C10 C11 C12 0.00 2.00 ! CIS torsion - Actual value : -0.53 torsion_fixed N8 C10 C15 C14 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C11 C10 C15 C14 0.00 2.00 ! CIS torsion - Actual value : 0.23 torsion_fixed C10 C11 C12 C13 0.00 2.00 ! CIS torsion - Actual value : 0.53 torsion_fixed C10 C11 C12 N16 180.00 2.00 ! TRANS torsion - Actual value : -179.72 torsion_fixed C11 C12 C13 C14 0.00 2.00 ! CIS torsion - Actual value : -0.24 torsion_fixed N16 C12 C13 C14 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_flexible C11 C12 N16 C18 37.00 20.00 ! Descriptive torsion - Actual value : 36.99 torsion_flexible C13 C12 N16 C18 -143.00 20.00 ! Descriptive torsion - Actual value : -143.27 torsion_fixed C12 C13 C14 C15 0.00 2.00 ! CIS torsion - Actual value : -0.07 torsion_fixed C13 C14 C15 C10 0.00 2.00 ! CIS torsion - Actual value : 0.07 torsion_fixed C12 N16 C18 O19 0.00 2.00 ! CIS torsion - Actual value : 4.07 torsion_fixed C12 N16 C18 N20 180.00 2.00 ! TRANS torsion - Actual value : -176.02 torsion_fixed N16 C18 N20 C21 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed N16 C18 N20 C24 0.00 2.00 ! CIS torsion - Actual value : -0.23 torsion_fixed O19 C18 N20 C21 0.00 2.00 ! CIS torsion - Actual value : -0.11 torsion_fixed O19 C18 N20 C24 180.00 2.00 ! TRANS torsion - Actual value : 179.68 torsion_fixed C18 N20 C21 C22 180.00 2.00 ! TRANS torsion - Actual value : -178.92 torsion_fixed C24 N20 C21 C22 0.00 2.00 ! CIS torsion - Actual value : 1.26 torsion_flexible C18 N20 C24 C23 156.00 20.00 ! Descriptive torsion - Actual value : 155.76 torsion_flexible C21 N20 C24 C23 -24.00 20.00 ! Descriptive torsion - Actual value : -24.42 torsion_flexible N20 C21 C22 C23 22.00 20.00 ! Descriptive torsion - Actual value : 22.20 torsion_flexible C21 C22 C23 C24 -36.00 20.00 ! Descriptive torsion - Actual value : -35.67 torsion_flexible C22 C23 C24 N20 37.00 20.00 ! Descriptive torsion - Actual value : 37.27 torsion_fixed C2 N25 C27 C28 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed N25 C27 C28 C33 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C27 C28 C33 N29 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C33 N29 C31 O32 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed C33 N29 C31 C34 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C31 N29 C33 C28 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_flexible N29 C31 C34 C35 60.00 20.00 ! 60/90/120 torsion - Actual value : 59.94 torsion_flexible N29 C31 C34 C36 -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.01 torsion_fixed N29 C31 C34 C37 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_flexible O32 C31 C34 C35 -120.00 20.00 ! 60/90/120 torsion - Actual value : -120.02 torsion_flexible O32 C31 C34 C36 120.00 20.00 ! 60/90/120 torsion - Actual value : 120.03 torsion_fixed O32 C31 C34 C37 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C31 C34 C37 O38 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C31 C34 C37 N39 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_flexible C35 C34 C37 O38 120.00 20.00 ! 60/90/120 torsion - Actual value : 119.98 torsion_flexible C35 C34 C37 N39 -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.94 torsion_flexible C36 C34 C37 O38 -120.00 20.00 ! 60/90/120 torsion - Actual value : -120.05 torsion_flexible C36 C34 C37 N39 60.00 20.00 ! 60/90/120 torsion - Actual value : 60.03 ! ! improper torsion angles ! torsion_fixed C1 C2 C6 BR7 0.00 2.00 ! Actual value : 0.26 torsion_fixed C2 C1 N3 N25 0.00 2.00 ! Actual value : 0.12 torsion_fixed C4 N3 N5 N8 0.00 2.00 ! Actual value : 0.00 torsion_fixed C10 N8 C11 C15 0.00 2.00 ! Actual value : 0.13 torsion_fixed C12 C11 C13 N16 0.00 2.00 ! Actual value : -0.15 torsion_fixed C18 N16 O19 N20 0.00 2.00 ! Actual value : -0.06 torsion_fixed N20 C18 C21 C24 0.00 2.00 ! Actual value : -0.12 torsion_fixed C31 N29 O32 C34 0.00 2.00 ! Actual value : 0.02 torsion_fixed C34 C31 C35 C36 35.00 2.00 ! Actual value : 35.40 torsion_fixed C37 C34 O38 N39 0.00 2.00 ! Actual value : 0.05 !