! Filename = mfp_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 19:13:28 2008 for A. Nonymous ! Auto-generated by XPLO2D from file mfp_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 MFP BOND 1.381 0.020 C22 C21 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C22 C21 GEOMETRY MFP BOND 1.387 0.020 C22 C23 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C22 C23 GEOMETRY MFP BOND 1.316 0.020 C1 N2 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C1 N2 GEOMETRY MFP BOND 1.317 0.020 C1 N6 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C1 N6 GEOMETRY MFP BOND 1.392 0.020 C5 C4 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C5 C4 GEOMETRY MFP BOND 1.331 0.020 C5 N6 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C5 N6 GEOMETRY MFP BOND 1.386 0.020 C5 N19 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C5 N19 GEOMETRY MFP BOND 1.390 0.020 C4 C3 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C4 C3 GEOMETRY MFP BOND 1.333 0.020 C3 N2 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C3 N2 GEOMETRY MFP BOND 1.388 0.020 C3 N7 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C3 N7 GEOMETRY MFP BOND 1.382 0.020 C11 C10 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C11 C10 GEOMETRY MFP BOND 1.384 0.020 C11 C12 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C11 C12 GEOMETRY MFP BOND 1.507 0.020 C11 C15 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C11 C15 GEOMETRY MFP BOND 1.382 0.020 C10 C9 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C10 C9 GEOMETRY MFP BOND 1.389 0.020 C9 C8 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C9 C8 GEOMETRY MFP BOND 1.890 0.020 C9 BR ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C9 BR GEOMETRY MFP BOND 1.388 0.020 C8 C13 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C8 C13 GEOMETRY MFP BOND 1.398 0.020 C8 N7 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C8 N7 GEOMETRY MFP BOND 1.380 0.020 C12 C13 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C12 C13 GEOMETRY MFP BOND 1.472 0.020 C17 C16 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C17 C16 GEOMETRY MFP BOND 1.136 0.020 C17 N18 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C17 N18 GEOMETRY MFP BOND 1.465 0.020 C16 N7 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C16 N7 GEOMETRY MFP BOND 1.400 0.020 C20 N19 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C20 N19 GEOMETRY MFP BOND 1.388 0.020 C20 C21 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C20 C21 GEOMETRY MFP BOND 1.388 0.020 C20 C25 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C20 C25 GEOMETRY MFP BOND 1.386 0.020 C23 C24 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C23 C24 GEOMETRY MFP BOND 1.360 0.020 C23 O26 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C23 O26 GEOMETRY MFP BOND 1.381 0.020 C24 C25 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C24 C25 GEOMETRY MFP BOND 1.430 0.020 O26 C27 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 O26 C27 GEOMETRY MFP BOND 1.530 0.020 C27 C28 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C27 C28 GEOMETRY MFP BOND 1.530 0.020 C28 C29 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C28 C29 GEOMETRY MFP BOND 1.429 0.020 C28 O33 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C28 O33 GEOMETRY MFP BOND 1.469 0.020 C29 N30 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 C29 N30 GEOMETRY MFP BOND 1.467 0.020 N30 C31 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 N30 C31 GEOMETRY MFP BOND 1.469 0.020 N30 C32 ! Nobs = 1 GEOMETRY MFP BCORREL 0.000 10.000 N30 C32 ! ! ANGLE restraints ! GEOMETRY MFP ANGLE 120.061 2.000 C21 C22 C23 ! Nobs = 1 GEOMETRY MFP ANGLE 122.006 2.000 N2 C1 N6 ! Nobs = 1 GEOMETRY MFP ANGLE 119.015 2.000 C4 C5 N6 ! Nobs = 1 GEOMETRY MFP ANGLE 120.468 2.000 C4 C5 N19 ! Nobs = 1 GEOMETRY MFP ANGLE 120.516 2.000 N6 C5 N19 ! Nobs = 1 GEOMETRY MFP ANGLE 118.287 2.000 C5 C4 C3 ! Nobs = 1 GEOMETRY MFP ANGLE 119.029 2.000 C4 C3 N2 ! Nobs = 1 GEOMETRY MFP ANGLE 120.547 2.000 C4 C3 N7 ! Nobs = 1 GEOMETRY MFP ANGLE 120.424 2.000 N2 C3 N7 ! Nobs = 1 GEOMETRY MFP ANGLE 120.063 2.000 C10 C11 C12 ! Nobs = 1 GEOMETRY MFP ANGLE 120.014 2.000 C10 C11 C15 ! Nobs = 1 GEOMETRY MFP ANGLE 119.922 2.000 C12 C11 C15 ! Nobs = 1 GEOMETRY MFP ANGLE 120.110 2.000 C11 C10 C9 ! Nobs = 1 GEOMETRY MFP ANGLE 119.897 2.000 C10 C9 C8 ! Nobs = 1 GEOMETRY MFP ANGLE 120.043 2.000 C10 C9 BR ! Nobs = 1 GEOMETRY MFP ANGLE 120.057 2.000 C8 C9 BR ! Nobs = 1 GEOMETRY MFP ANGLE 119.852 2.000 C9 C8 C13 ! Nobs = 1 GEOMETRY MFP ANGLE 120.055 2.000 C9 C8 N7 ! Nobs = 1 GEOMETRY MFP ANGLE 120.093 2.000 C13 C8 N7 ! Nobs = 1 GEOMETRY MFP ANGLE 120.117 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY MFP ANGLE 179.948 2.000 C16 C17 N18 ! Nobs = 1 GEOMETRY MFP ANGLE 109.509 2.000 C17 C16 N7 ! Nobs = 1 GEOMETRY MFP ANGLE 119.959 2.000 C8 C13 C12 ! Nobs = 1 GEOMETRY MFP ANGLE 119.984 2.000 N19 C20 C21 ! Nobs = 1 GEOMETRY MFP ANGLE 120.005 2.000 N19 C20 C25 ! Nobs = 1 GEOMETRY MFP ANGLE 120.010 2.000 C21 C20 C25 ! Nobs = 1 GEOMETRY MFP ANGLE 120.821 2.000 C1 N2 C3 ! Nobs = 1 GEOMETRY MFP ANGLE 120.839 2.000 C1 N6 C5 ! Nobs = 1 GEOMETRY MFP ANGLE 120.071 2.000 C3 N7 C8 ! Nobs = 1 GEOMETRY MFP ANGLE 119.933 2.000 C3 N7 C16 ! Nobs = 1 GEOMETRY MFP ANGLE 119.996 2.000 C8 N7 C16 ! Nobs = 1 GEOMETRY MFP ANGLE 119.982 2.000 C5 N19 C20 ! Nobs = 1 GEOMETRY MFP ANGLE 119.936 2.000 C22 C21 C20 ! Nobs = 1 GEOMETRY MFP ANGLE 120.021 2.000 C22 C23 C24 ! Nobs = 1 GEOMETRY MFP ANGLE 120.010 2.000 C22 C23 O26 ! Nobs = 1 GEOMETRY MFP ANGLE 119.969 2.000 C24 C23 O26 ! Nobs = 1 GEOMETRY MFP ANGLE 120.019 2.000 C23 C24 C25 ! Nobs = 1 GEOMETRY MFP ANGLE 119.951 2.000 C20 C25 C24 ! Nobs = 1 GEOMETRY MFP ANGLE 106.803 2.000 C23 O26 C27 ! Nobs = 1 GEOMETRY MFP ANGLE 109.424 2.000 O26 C27 C28 ! Nobs = 1 GEOMETRY MFP ANGLE 109.455 2.000 C27 C28 C29 ! Nobs = 1 GEOMETRY MFP ANGLE 109.514 2.000 C27 C28 O33 ! Nobs = 1 GEOMETRY MFP ANGLE 109.427 2.000 C29 C28 O33 ! Nobs = 1 GEOMETRY MFP ANGLE 109.480 2.000 C28 C29 N30 ! Nobs = 1 GEOMETRY MFP ANGLE 106.748 2.000 C29 N30 C31 ! Nobs = 1 GEOMETRY MFP ANGLE 106.689 2.000 C29 N30 C32 ! Nobs = 1 GEOMETRY MFP ANGLE 106.681 2.000 C31 N30 C32 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY MFP PLANE 4 0.02 C23 C22 C21 C20 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY MFP PLANE 4 0.02 C21 C22 C23 C24 ! Torsion Nobs = 1 ... Value = 0.25 GEOMETRY MFP PLANE 4 0.02 C21 C22 C23 O26 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY MFP PLANE 4 0.02 N6 C1 N2 C3 ! Torsion Nobs = 1 ... Value = -0.39 GEOMETRY MFP PLANE 4 0.02 N2 C1 N6 C5 ! Torsion Nobs = 1 ... Value = 0.69 GEOMETRY MFP PLANE 4 0.02 N6 C5 C4 C3 ! Torsion Nobs = 1 ... Value = 0.31 GEOMETRY MFP PLANE 4 0.02 N19 C5 C4 C3 ! Torsion Nobs = 1 ... Value = 179.93 GEOMETRY MFP PLANE 4 0.02 C4 C5 N6 C1 ! Torsion Nobs = 1 ... Value = -0.63 GEOMETRY MFP PLANE 4 0.02 N19 C5 N6 C1 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY MFP PLANE 4 0.02 C4 C5 N19 C20 ! Torsion Nobs = 1 ... Value = -174.78 GEOMETRY MFP PLANE 4 0.02 N6 C5 N19 C20 ! Torsion Nobs = 1 ... Value = 4.84 GEOMETRY MFP PLANE 4 0.02 C5 C4 C3 N2 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY MFP PLANE 4 0.02 C5 C4 C3 N7 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY MFP PLANE 4 0.02 C4 C3 N2 C1 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY MFP PLANE 4 0.02 N7 C3 N2 C1 ! Torsion Nobs = 1 ... Value = -179.94 GEOMETRY MFP PLANE 4 0.02 C4 C3 N7 C8 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY MFP PLANE 4 0.02 C4 C3 N7 C16 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY MFP PLANE 4 0.02 N2 C3 N7 C8 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY MFP PLANE 4 0.02 N2 C3 N7 C16 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY MFP PLANE 4 0.02 C12 C11 C10 C9 ! Torsion Nobs = 1 ... Value = -0.20 GEOMETRY MFP PLANE 4 0.02 C15 C11 C10 C9 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY MFP PLANE 4 0.02 C10 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -0.07 GEOMETRY MFP PLANE 4 0.02 C15 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY MFP PLANE 4 0.02 C11 C10 C9 C8 ! Torsion Nobs = 1 ... Value = 0.53 GEOMETRY MFP PLANE 4 0.02 C11 C10 C9 BR ! Torsion Nobs = 1 ... Value = 179.91 GEOMETRY MFP PLANE 4 0.02 C10 C9 C8 C13 ! Torsion Nobs = 1 ... Value = -0.60 GEOMETRY MFP PLANE 4 0.02 C10 C9 C8 N7 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY MFP PLANE 4 0.02 BR C9 C8 C13 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY MFP PLANE 4 0.02 BR C9 C8 N7 ! Torsion Nobs = 1 ... Value = 0.30 GEOMETRY MFP PLANE 4 0.02 C9 C8 C13 C12 ! Torsion Nobs = 1 ... Value = 0.33 GEOMETRY MFP PLANE 4 0.02 N7 C8 C13 C12 ! Torsion Nobs = 1 ... Value = -179.95 # GEOMETRY MFP TORSION -1090 2.00 C9 C8 N7 C3 ! Nobs = 1 ... Value = -90.29 # GEOMETRY MFP TORSION 1090 2.00 C9 C8 N7 C16 ! Nobs = 1 ... Value = 89.72 # GEOMETRY MFP TORSION 1090 2.00 C13 C8 N7 C3 ! Nobs = 1 ... Value = 89.99 # GEOMETRY MFP TORSION -1090 2.00 C13 C8 N7 C16 ! Nobs = 1 ... Value = -89.99 GEOMETRY MFP PLANE 4 0.02 C11 C12 C13 C8 ! Torsion Nobs = 1 ... Value = 0.00 # GEOMETRY MFP TORSION 1060 2.00 C17 C16 N7 C3 ! Nobs = 1 ... Value = 60.00 # GEOMETRY MFP TORSION -1120 2.00 C17 C16 N7 C8 ! Nobs = 1 ... Value = -120.02 GEOMETRY MFP PLANE 4 0.02 N19 C20 C21 C22 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY MFP PLANE 4 0.02 C25 C20 C21 C22 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY MFP PLANE 4 0.02 N19 C20 C25 C24 ! Torsion Nobs = 1 ... Value = 179.76 GEOMETRY MFP PLANE 4 0.02 C21 C20 C25 C24 ! Torsion Nobs = 1 ... Value = -0.22 GEOMETRY MFP PLANE 4 0.02 C22 C23 C24 C25 ! Torsion Nobs = 1 ... Value = -0.52 GEOMETRY MFP PLANE 4 0.02 O26 C23 C24 C25 ! Torsion Nobs = 1 ... Value = 179.79 GEOMETRY MFP PLANE 4 0.02 C22 C23 O26 C27 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY MFP PLANE 4 0.02 C24 C23 O26 C27 ! Torsion Nobs = 1 ... Value = -0.32 GEOMETRY MFP PLANE 4 0.02 C23 C24 C25 C20 ! Torsion Nobs = 1 ... Value = 0.50 GEOMETRY MFP PLANE 4 0.02 C23 O26 C27 C28 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY MFP PLANE 4 0.02 O26 C27 C28 C29 ! Torsion Nobs = 1 ... Value = -179.97 # GEOMETRY MFP TORSION -1060 2.00 O26 C27 C28 O33 ! Nobs = 1 ... Value = -60.01 GEOMETRY MFP PLANE 4 0.02 C27 C28 C29 N30 ! Torsion Nobs = 1 ... Value = -178.83 # GEOMETRY MFP TORSION 1060 2.00 O33 C28 C29 N30 ! Nobs = 1 ... Value = 61.16 GEOMETRY MFP PLANE 4 0.02 C28 C29 N30 C32 ! Torsion Nobs = 1 ... Value = -170.37 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY MFP TRIGONAL 0 0.02 C5 C4 N6 N19 ! Nobs = 1 ... Value = -0.22 GEOMETRY MFP TRIGONAL 0 0.02 C3 C4 N2 N7 ! Nobs = 1 ... Value = 0.00 GEOMETRY MFP TRIGONAL 0 0.02 C11 C10 C12 C15 ! Nobs = 1 ... Value = -0.07 GEOMETRY MFP TRIGONAL 0 0.02 C9 C10 C8 BR ! Nobs = 1 ... Value = -0.39 GEOMETRY MFP TRIGONAL 0 0.02 C8 C9 C13 N7 ! Nobs = 1 ... Value = 0.16 GEOMETRY MFP TRIGONAL 0 0.02 C20 N19 C21 C25 ! Nobs = 1 ... Value = 0.01 GEOMETRY MFP TRIGONAL 0 0.02 N7 C3 C8 C16 ! Nobs = 1 ... Value = -0.01 GEOMETRY MFP TRIGONAL 0 0.02 C23 C22 C24 O26 ! Nobs = 1 ... Value = -0.17 GEOMETRY MFP CHIRAL 1 1 C28 C27 C29 O33 ! Nobs = 1 ... Value = 34.34 GEOMETRY MFP CHIRAL 1 1 N30 C29 C31 C32 ! Nobs = 1 ... Value = 39.14 !