! Filename = 977_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 14:00:39 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 977_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 977 BOND 1.385 0.020 N1 C2 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 N1 C2 GEOMETRY 977 BOND 1.323 0.020 C2 N3 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C2 N3 GEOMETRY 977 BOND 1.326 0.020 C2 N9 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C2 N9 GEOMETRY 977 BOND 1.332 0.020 N3 C4 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 N3 C4 GEOMETRY 977 BOND 1.393 0.020 C4 C5 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C4 C5 GEOMETRY 977 BOND 1.483 0.020 C4 C10 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C4 C10 GEOMETRY 977 BOND 1.890 0.020 C5 BR6 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C5 BR6 GEOMETRY 977 BOND 1.393 0.020 C5 C7 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C5 C7 GEOMETRY 977 BOND 1.355 0.020 C7 O8 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C7 O8 GEOMETRY 977 BOND 1.327 0.020 C7 N9 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C7 N9 GEOMETRY 977 BOND 1.393 0.020 C10 C11 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C10 C11 GEOMETRY 977 BOND 1.392 0.020 C10 C15 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C10 C15 GEOMETRY 977 BOND 1.380 0.020 C11 C12 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C11 C12 GEOMETRY 977 BOND 1.382 0.020 C12 C13 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C12 C13 GEOMETRY 977 BOND 1.383 0.020 C13 C14 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C13 C14 GEOMETRY 977 BOND 1.381 0.020 C14 C15 ! Nobs = 1 GEOMETRY 977 BCORREL 0.000 10.000 C14 C15 ! ! ANGLE restraints ! GEOMETRY 977 ANGLE 119.153 2.000 N1 C2 N3 ! Nobs = 1 GEOMETRY 977 ANGLE 119.070 2.000 N1 C2 N9 ! Nobs = 1 GEOMETRY 977 ANGLE 121.777 2.000 N3 C2 N9 ! Nobs = 1 GEOMETRY 977 ANGLE 120.764 2.000 C2 N3 C4 ! Nobs = 1 GEOMETRY 977 ANGLE 119.056 2.000 N3 C4 C5 ! Nobs = 1 GEOMETRY 977 ANGLE 120.447 2.000 N3 C4 C10 ! Nobs = 1 GEOMETRY 977 ANGLE 120.497 2.000 C5 C4 C10 ! Nobs = 1 GEOMETRY 977 ANGLE 120.821 2.000 C4 C5 BR6 ! Nobs = 1 GEOMETRY 977 ANGLE 118.378 2.000 C4 C5 C7 ! Nobs = 1 GEOMETRY 977 ANGLE 120.801 2.000 BR6 C5 C7 ! Nobs = 1 GEOMETRY 977 ANGLE 120.415 2.000 C5 C7 O8 ! Nobs = 1 GEOMETRY 977 ANGLE 119.196 2.000 C5 C7 N9 ! Nobs = 1 GEOMETRY 977 ANGLE 120.389 2.000 O8 C7 N9 ! Nobs = 1 GEOMETRY 977 ANGLE 120.829 2.000 C2 N9 C7 ! Nobs = 1 GEOMETRY 977 ANGLE 120.130 2.000 C4 C10 C11 ! Nobs = 1 GEOMETRY 977 ANGLE 120.129 2.000 C4 C10 C15 ! Nobs = 1 GEOMETRY 977 ANGLE 119.740 2.000 C11 C10 C15 ! Nobs = 1 GEOMETRY 977 ANGLE 119.895 2.000 C10 C11 C12 ! Nobs = 1 GEOMETRY 977 ANGLE 120.138 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY 977 ANGLE 120.258 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY 977 ANGLE 120.075 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY 977 ANGLE 119.891 2.000 C10 C15 C14 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY 977 PLANE 4 0.02 N1 C2 N3 C4 ! Torsion Nobs = 1 ... Value = 179.77 GEOMETRY 977 PLANE 4 0.02 N9 C2 N3 C4 ! Torsion Nobs = 1 ... Value = -0.52 GEOMETRY 977 PLANE 4 0.02 N1 C2 N9 C7 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY 977 PLANE 4 0.02 N3 C2 N9 C7 ! Torsion Nobs = 1 ... Value = 0.30 GEOMETRY 977 PLANE 4 0.02 C2 N3 C4 C5 ! Torsion Nobs = 1 ... Value = 0.44 GEOMETRY 977 PLANE 4 0.02 C2 N3 C4 C10 ! Torsion Nobs = 1 ... Value = -179.75 GEOMETRY 977 PLANE 4 0.02 N3 C4 C5 BR6 ! Torsion Nobs = 1 ... Value = 179.70 GEOMETRY 977 PLANE 4 0.02 N3 C4 C5 C7 ! Torsion Nobs = 1 ... Value = -0.16 GEOMETRY 977 PLANE 4 0.02 C10 C4 C5 BR6 ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY 977 PLANE 4 0.02 C10 C4 C5 C7 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 977 PLANE 4 0.02 C4 C5 C7 O8 ! Torsion Nobs = 1 ... Value = 179.94 GEOMETRY 977 PLANE 4 0.02 C4 C5 C7 N9 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY 977 PLANE 4 0.02 BR6 C5 C7 O8 ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY 977 PLANE 4 0.02 BR6 C5 C7 N9 ! Torsion Nobs = 1 ... Value = -179.91 GEOMETRY 977 PLANE 4 0.02 C5 C7 N9 C2 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY 977 PLANE 4 0.02 O8 C7 N9 C2 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY 977 PLANE 4 0.02 C4 C10 C11 C12 ! Torsion Nobs = 1 ... Value = 179.77 GEOMETRY 977 PLANE 4 0.02 C15 C10 C11 C12 ! Torsion Nobs = 1 ... Value = -0.55 GEOMETRY 977 PLANE 4 0.02 C4 C10 C15 C14 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY 977 PLANE 4 0.02 C11 C10 C15 C14 ! Torsion Nobs = 1 ... Value = 0.30 GEOMETRY 977 PLANE 4 0.02 C10 C11 C12 C13 ! Torsion Nobs = 1 ... Value = 0.50 GEOMETRY 977 PLANE 4 0.02 C11 C12 C13 C14 ! Torsion Nobs = 1 ... Value = -0.19 GEOMETRY 977 PLANE 4 0.02 C12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY 977 PLANE 4 0.02 C13 C14 C15 C10 ! Torsion Nobs = 1 ... Value = 0.00 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 977 TRIGONAL 0 0.02 C2 N1 N3 N9 ! Nobs = 1 ... Value = 0.16 GEOMETRY 977 TRIGONAL 0 0.02 C4 N3 C5 C10 ! Nobs = 1 ... Value = -0.11 GEOMETRY 977 TRIGONAL 0 0.02 C5 C4 BR6 C7 ! Nobs = 1 ... Value = 0.08 GEOMETRY 977 TRIGONAL 0 0.02 C7 C5 O8 N9 ! Nobs = 1 ... Value = 0.00 GEOMETRY 977 TRIGONAL 0 0.02 C10 C4 C11 C15 ! Nobs = 1 ... Value = 0.18 !