! Filename = mgr_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 19:27:41 2008 for A. Nonymous ! Auto-generated by XPLO2D from file mgr_msd.pdb ! ! Note: impropers are mapped to TRIGONAL (-17 to +17), ! or CHIRAL (+-55 to +-17) restraints. Values ! outside these ranges yield an error message ! ! Note: PLANES are derived from 0 or +- 180 torsions ! and are implemented as sets of 4-atom planes. ! You can merge these into larger planes manually. ! Also note that cis and trans can NOT be ! distinguished by a PLANE restraint ! If this ! is important, use a TORSION 1000 or 1180 ! restraint instead of the corresponding PLANE ! ! ! Note: non-flat torsion angles lead to a TORSION ! restraint which is commented out by a # sign. ! To include such restraints in your refinement, ! remove the # sign(s). Also note that all such ! torsions by default have a periodicity of 1 ! ! ! ! BOND restraints ! GEOMETRY MGR BOND 1.472 0.020 C1 C2 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C1 C2 GEOMETRY MGR BOND 1.418 0.020 C1 C8 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C1 C8 GEOMETRY MGR BOND 1.418 0.020 C1 C14 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C1 C14 GEOMETRY MGR BOND 1.400 0.020 C2 C3 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C2 C3 GEOMETRY MGR BOND 1.400 0.020 C2 C7 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C2 C7 GEOMETRY MGR BOND 1.378 0.020 C3 C4 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C3 C4 GEOMETRY MGR BOND 1.385 0.020 C4 C5 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C4 C5 GEOMETRY MGR BOND 1.385 0.020 C5 C6 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C5 C6 GEOMETRY MGR BOND 1.379 0.020 C6 C7 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C6 C7 GEOMETRY MGR BOND 1.407 0.020 C8 C9 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C8 C9 GEOMETRY MGR BOND 1.407 0.020 C8 C13 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C8 C13 GEOMETRY MGR BOND 1.361 0.020 C9 C10 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C9 C10 GEOMETRY MGR BOND 1.403 0.020 C10 C11 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C10 C11 GEOMETRY MGR BOND 1.404 0.020 C11 C12 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C11 C12 GEOMETRY MGR BOND 1.359 0.020 C11 N2 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C11 N2 GEOMETRY MGR BOND 1.360 0.020 C12 C13 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C12 C13 GEOMETRY MGR BOND 1.407 0.020 C14 C15 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C14 C15 GEOMETRY MGR BOND 1.407 0.020 C14 C19 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C14 C19 GEOMETRY MGR BOND 1.361 0.020 C15 C16 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C15 C16 GEOMETRY MGR BOND 1.403 0.020 C16 C17 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C16 C17 GEOMETRY MGR BOND 1.403 0.020 C17 C18 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C17 C18 GEOMETRY MGR BOND 1.360 0.020 C17 N3 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C17 N3 GEOMETRY MGR BOND 1.361 0.020 C18 C19 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C18 C19 GEOMETRY MGR BOND 1.465 0.020 C22 N2 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C22 N2 GEOMETRY MGR BOND 1.465 0.020 C23 N2 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C23 N2 GEOMETRY MGR BOND 1.465 0.020 C24 N3 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C24 N3 GEOMETRY MGR BOND 1.465 0.020 C25 N3 ! Nobs = 1 GEOMETRY MGR BCORREL 0.000 10.000 C25 N3 ! ! ANGLE restraints ! GEOMETRY MGR ANGLE 119.989 2.000 C2 C1 C8 ! Nobs = 1 GEOMETRY MGR ANGLE 120.006 2.000 C2 C1 C14 ! Nobs = 1 GEOMETRY MGR ANGLE 120.004 2.000 C8 C1 C14 ! Nobs = 1 GEOMETRY MGR ANGLE 120.175 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY MGR ANGLE 120.168 2.000 C1 C2 C7 ! Nobs = 1 GEOMETRY MGR ANGLE 119.657 2.000 C3 C2 C7 ! Nobs = 1 GEOMETRY MGR ANGLE 119.834 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY MGR ANGLE 120.174 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY MGR ANGLE 120.366 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY MGR ANGLE 120.183 2.000 C5 C6 C7 ! Nobs = 1 GEOMETRY MGR ANGLE 119.785 2.000 C2 C7 C6 ! Nobs = 1 GEOMETRY MGR ANGLE 120.044 2.000 C1 C8 C9 ! Nobs = 1 GEOMETRY MGR ANGLE 120.045 2.000 C1 C8 C13 ! Nobs = 1 GEOMETRY MGR ANGLE 119.910 2.000 C9 C8 C13 ! Nobs = 1 GEOMETRY MGR ANGLE 119.953 2.000 C8 C9 C10 ! Nobs = 1 GEOMETRY MGR ANGLE 120.049 2.000 C9 C10 C11 ! Nobs = 1 GEOMETRY MGR ANGLE 120.075 2.000 C10 C11 C12 ! Nobs = 1 GEOMETRY MGR ANGLE 119.967 2.000 C10 C11 N2 ! Nobs = 1 GEOMETRY MGR ANGLE 119.957 2.000 C12 C11 N2 ! Nobs = 1 GEOMETRY MGR ANGLE 120.030 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY MGR ANGLE 119.980 2.000 C8 C13 C12 ! Nobs = 1 GEOMETRY MGR ANGLE 120.026 2.000 C1 C14 C15 ! Nobs = 1 GEOMETRY MGR ANGLE 120.017 2.000 C1 C14 C19 ! Nobs = 1 GEOMETRY MGR ANGLE 119.957 2.000 C15 C14 C19 ! Nobs = 1 GEOMETRY MGR ANGLE 119.926 2.000 C14 C15 C16 ! Nobs = 1 GEOMETRY MGR ANGLE 120.067 2.000 C15 C16 C17 ! Nobs = 1 GEOMETRY MGR ANGLE 120.084 2.000 C16 C17 C18 ! Nobs = 1 GEOMETRY MGR ANGLE 119.995 2.000 C16 C17 N3 ! Nobs = 1 GEOMETRY MGR ANGLE 119.921 2.000 C18 C17 N3 ! Nobs = 1 GEOMETRY MGR ANGLE 120.061 2.000 C17 C18 C19 ! Nobs = 1 GEOMETRY MGR ANGLE 119.902 2.000 C14 C19 C18 ! Nobs = 1 GEOMETRY MGR ANGLE 120.020 2.000 C11 N2 C22 ! Nobs = 1 GEOMETRY MGR ANGLE 120.034 2.000 C11 N2 C23 ! Nobs = 1 GEOMETRY MGR ANGLE 119.946 2.000 C22 N2 C23 ! Nobs = 1 GEOMETRY MGR ANGLE 119.973 2.000 C17 N3 C24 ! Nobs = 1 GEOMETRY MGR ANGLE 120.013 2.000 C17 N3 C25 ! Nobs = 1 GEOMETRY MGR ANGLE 120.014 2.000 C24 N3 C25 ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY MGR TORSION -1120 2.00 C8 C1 C2 C3 ! Nobs = 1 ... Value = -114.97 # GEOMETRY MGR TORSION 1060 2.00 C8 C1 C2 C7 ! Nobs = 1 ... Value = 64.71 # GEOMETRY MGR TORSION 1060 2.00 C14 C1 C2 C3 ! Nobs = 1 ... Value = 65.05 # GEOMETRY MGR TORSION -1120 2.00 C14 C1 C2 C7 ! Nobs = 1 ... Value = -115.27 # GEOMETRY MGR TORSION -1060 2.00 C2 C1 C8 C9 ! Nobs = 1 ... Value = -64.99 # GEOMETRY MGR TORSION 1120 2.00 C2 C1 C8 C13 ! Nobs = 1 ... Value = 114.99 # GEOMETRY MGR TORSION 1120 2.00 C14 C1 C8 C9 ! Nobs = 1 ... Value = 114.99 # GEOMETRY MGR TORSION -1060 2.00 C14 C1 C8 C13 ! Nobs = 1 ... Value = -65.03 GEOMETRY MGR PLANE 4 0.02 C2 C1 C14 C15 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY MGR PLANE 4 0.02 C2 C1 C14 C19 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY MGR PLANE 4 0.02 C8 C1 C14 C15 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY MGR PLANE 4 0.02 C8 C1 C14 C19 ! Torsion Nobs = 1 ... Value = -0.25 GEOMETRY MGR PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY MGR PLANE 4 0.02 C7 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 0.33 GEOMETRY MGR PLANE 4 0.02 C1 C2 C7 C6 ! Torsion Nobs = 1 ... Value = 179.70 GEOMETRY MGR PLANE 4 0.02 C3 C2 C7 C6 ! Torsion Nobs = 1 ... Value = -0.61 GEOMETRY MGR PLANE 4 0.02 C2 C3 C4 C5 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY MGR PLANE 4 0.02 C3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY MGR PLANE 4 0.02 C4 C5 C6 C7 ! Torsion Nobs = 1 ... Value = -0.33 GEOMETRY MGR PLANE 4 0.02 C5 C6 C7 C2 ! Torsion Nobs = 1 ... Value = 0.61 GEOMETRY MGR PLANE 4 0.02 C1 C8 C9 C10 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY MGR PLANE 4 0.02 C13 C8 C9 C10 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY MGR PLANE 4 0.02 C1 C8 C13 C12 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY MGR PLANE 4 0.02 C9 C8 C13 C12 ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY MGR PLANE 4 0.02 C8 C9 C10 C11 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY MGR PLANE 4 0.02 C9 C10 C11 C12 ! Torsion Nobs = 1 ... Value = 0.22 GEOMETRY MGR PLANE 4 0.02 C9 C10 C11 N2 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY MGR PLANE 4 0.02 C10 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -0.51 GEOMETRY MGR PLANE 4 0.02 N2 C11 C12 C13 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY MGR PLANE 4 0.02 C10 C11 N2 C22 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY MGR PLANE 4 0.02 C10 C11 N2 C23 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY MGR PLANE 4 0.02 C12 C11 N2 C22 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY MGR PLANE 4 0.02 C12 C11 N2 C23 ! Torsion Nobs = 1 ... Value = -0.25 GEOMETRY MGR PLANE 4 0.02 C11 C12 C13 C8 ! Torsion Nobs = 1 ... Value = 0.54 GEOMETRY MGR PLANE 4 0.02 C1 C14 C15 C16 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY MGR PLANE 4 0.02 C19 C14 C15 C16 ! Torsion Nobs = 1 ... Value = 0.26 GEOMETRY MGR PLANE 4 0.02 C1 C14 C19 C18 ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY MGR PLANE 4 0.02 C15 C14 C19 C18 ! Torsion Nobs = 1 ... Value = -0.50 GEOMETRY MGR PLANE 4 0.02 C14 C15 C16 C17 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY MGR PLANE 4 0.02 C15 C16 C17 C18 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY MGR PLANE 4 0.02 C15 C16 C17 N3 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY MGR PLANE 4 0.02 C16 C17 C18 C19 ! Torsion Nobs = 1 ... Value = -0.28 GEOMETRY MGR PLANE 4 0.02 N3 C17 C18 C19 ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY MGR PLANE 4 0.02 C16 C17 N3 C24 ! Torsion Nobs = 1 ... Value = -5.90 GEOMETRY MGR PLANE 4 0.02 C16 C17 N3 C25 ! Torsion Nobs = 1 ... Value = 174.00 GEOMETRY MGR PLANE 4 0.02 C18 C17 N3 C24 ! Torsion Nobs = 1 ... Value = 174.01 GEOMETRY MGR PLANE 4 0.02 C18 C17 N3 C25 ! Torsion Nobs = 1 ... Value = -6.08 GEOMETRY MGR PLANE 4 0.02 C17 C18 C19 C14 ! Torsion Nobs = 1 ... Value = 0.51 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY MGR TRIGONAL 0 0.02 C1 C2 C8 C14 ! Nobs = 1 ... Value = 0.01 GEOMETRY MGR TRIGONAL 0 0.02 C2 C1 C3 C7 ! Nobs = 1 ... Value = -0.18 GEOMETRY MGR TRIGONAL 0 0.02 C8 C1 C9 C13 ! Nobs = 1 ... Value = -0.01 GEOMETRY MGR TRIGONAL 0 0.02 C11 C10 C12 N2 ! Nobs = 1 ... Value = -0.14 GEOMETRY MGR TRIGONAL 0 0.02 C14 C1 C15 C19 ! Nobs = 1 ... Value = -0.14 GEOMETRY MGR TRIGONAL 0 0.02 C17 C16 C18 N3 ! Nobs = 1 ... Value = -0.05 GEOMETRY MGR TRIGONAL 0 0.02 N2 C11 C22 C23 ! Nobs = 1 ... Value = 0.01 GEOMETRY MGR TRIGONAL 0 0.02 N3 C17 C24 C25 ! Nobs = 1 ... Value = -0.05 !