! Filename = 2cm_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 03:34:30 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 2cm_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 2CM BOND 1.388 0.020 C1 C2 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C1 C2 GEOMETRY 2CM BOND 1.390 0.020 C1 C3 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C1 C3 GEOMETRY 2CM BOND 1.398 0.020 C1 N4 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C1 N4 GEOMETRY 2CM BOND 1.382 0.020 C2 C5 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C2 C5 GEOMETRY 2CM BOND 1.507 0.020 C2 C6 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C2 C6 GEOMETRY 2CM BOND 1.381 0.020 C3 C7 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C3 C7 GEOMETRY 2CM BOND 1.737 0.020 C3 CL8 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C3 CL8 GEOMETRY 2CM BOND 1.383 0.020 C5 C9 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C5 C9 GEOMETRY 2CM BOND 1.383 0.020 C7 C9 ! Nobs = 1 GEOMETRY 2CM BCORREL 0.000 10.000 C7 C9 ! ! ANGLE restraints ! GEOMETRY 2CM ANGLE 119.854 2.000 C2 C1 C3 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.086 2.000 C2 C1 N4 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.059 2.000 C3 C1 N4 ! Nobs = 1 GEOMETRY 2CM ANGLE 119.941 2.000 C1 C2 C5 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.039 2.000 C1 C2 C6 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.020 2.000 C5 C2 C6 ! Nobs = 1 GEOMETRY 2CM ANGLE 119.902 2.000 C1 C3 C7 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.049 2.000 C1 C3 CL8 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.048 2.000 C7 C3 CL8 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.104 2.000 C2 C5 C9 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.082 2.000 C3 C7 C9 ! Nobs = 1 GEOMETRY 2CM ANGLE 120.115 2.000 C5 C9 C7 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY 2CM PLANE 4 0.02 C3 C1 C2 C5 ! Torsion Nobs = 1 ... Value = -0.52 GEOMETRY 2CM PLANE 4 0.02 C3 C1 C2 C6 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY 2CM PLANE 4 0.02 N4 C1 C2 C5 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY 2CM PLANE 4 0.02 N4 C1 C2 C6 ! Torsion Nobs = 1 ... Value = 0.20 GEOMETRY 2CM PLANE 4 0.02 C2 C1 C3 C7 ! Torsion Nobs = 1 ... Value = 0.52 GEOMETRY 2CM PLANE 4 0.02 C2 C1 C3 CL8 ! Torsion Nobs = 1 ... Value = -179.76 GEOMETRY 2CM PLANE 4 0.02 N4 C1 C3 C7 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY 2CM PLANE 4 0.02 N4 C1 C3 CL8 ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY 2CM PLANE 4 0.02 C1 C2 C5 C9 ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY 2CM PLANE 4 0.02 C6 C2 C5 C9 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY 2CM PLANE 4 0.02 C1 C3 C7 C9 ! Torsion Nobs = 1 ... Value = -0.24 GEOMETRY 2CM PLANE 4 0.02 CL8 C3 C7 C9 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY 2CM PLANE 4 0.02 C2 C5 C9 C7 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY 2CM PLANE 4 0.02 C3 C7 C9 C5 ! Torsion Nobs = 1 ... Value = -0.05 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 2CM TRIGONAL 0 0.02 C1 C2 C3 N4 ! Nobs = 1 ... Value = 0.30 GEOMETRY 2CM TRIGONAL 0 0.02 C2 C1 C5 C6 ! Nobs = 1 ... Value = 0.12 GEOMETRY 2CM TRIGONAL 0 0.02 C3 C1 C7 CL8 ! Nobs = 1 ... Value = -0.18 !