! Filename = brg_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 01:55:13 2008 for A. Nonymous ! Auto-generated by XPLO2D from file brg_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 BRG BOND 1.343 0.020 N9 C4 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 N9 C4 GEOMETRY BRG BOND 1.307 0.020 N9 C8 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 N9 C8 GEOMETRY BRG BOND 1.347 0.020 C4 N3 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 C4 N3 GEOMETRY BRG BOND 1.398 0.020 C4 C5 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 C4 C5 GEOMETRY BRG BOND 1.312 0.020 N3 C2 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 N3 C2 GEOMETRY BRG BOND 1.374 0.020 C2 N2 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 C2 N2 GEOMETRY BRG BOND 1.362 0.020 C2 N1 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 C2 N1 GEOMETRY BRG BOND 1.352 0.020 N1 C6 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 N1 C6 GEOMETRY BRG BOND 1.220 0.020 C6 O6 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 C6 O6 GEOMETRY BRG BOND 1.404 0.020 C6 C5 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 C6 C5 GEOMETRY BRG BOND 1.382 0.020 C5 N7 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 C5 N7 GEOMETRY BRG BOND 1.349 0.020 N7 C8 ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 N7 C8 GEOMETRY BRG BOND 1.890 0.020 C8 BR ! Nobs = 1 GEOMETRY BRG BCORREL 0.000 10.000 C8 BR ! ! ANGLE restraints ! GEOMETRY BRG ANGLE 109.851 2.000 C4 N9 C8 ! Nobs = 1 GEOMETRY BRG ANGLE 133.816 2.000 N9 C4 N3 ! Nobs = 1 GEOMETRY BRG ANGLE 106.918 2.000 N9 C4 C5 ! Nobs = 1 GEOMETRY BRG ANGLE 119.266 2.000 N3 C4 C5 ! Nobs = 1 GEOMETRY BRG ANGLE 121.016 2.000 C4 N3 C2 ! Nobs = 1 GEOMETRY BRG ANGLE 119.006 2.000 N3 C2 N2 ! Nobs = 1 GEOMETRY BRG ANGLE 121.964 2.000 N3 C2 N1 ! Nobs = 1 GEOMETRY BRG ANGLE 119.030 2.000 N2 C2 N1 ! Nobs = 1 GEOMETRY BRG ANGLE 120.258 2.000 C2 N1 C6 ! Nobs = 1 GEOMETRY BRG ANGLE 120.777 2.000 N1 C6 O6 ! Nobs = 1 GEOMETRY BRG ANGLE 118.457 2.000 N1 C6 C5 ! Nobs = 1 GEOMETRY BRG ANGLE 120.766 2.000 O6 C6 C5 ! Nobs = 1 GEOMETRY BRG ANGLE 119.038 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY BRG ANGLE 106.209 2.000 C4 C5 N7 ! Nobs = 1 GEOMETRY BRG ANGLE 134.753 2.000 C6 C5 N7 ! Nobs = 1 GEOMETRY BRG ANGLE 107.096 2.000 C5 N7 C8 ! Nobs = 1 GEOMETRY BRG ANGLE 109.927 2.000 N9 C8 N7 ! Nobs = 1 GEOMETRY BRG ANGLE 125.013 2.000 N9 C8 BR ! Nobs = 1 GEOMETRY BRG ANGLE 125.061 2.000 N7 C8 BR ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY BRG PLANE 4 0.02 C8 N9 C4 N3 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BRG PLANE 4 0.02 C8 N9 C4 C5 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BRG PLANE 4 0.02 C4 N9 C8 N7 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BRG PLANE 4 0.02 C4 N9 C8 BR ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BRG PLANE 4 0.02 N9 C4 N3 C2 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BRG PLANE 4 0.02 C5 C4 N3 C2 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BRG PLANE 4 0.02 N9 C4 C5 C6 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BRG PLANE 4 0.02 N9 C4 C5 N7 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BRG PLANE 4 0.02 N3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BRG PLANE 4 0.02 N3 C4 C5 N7 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BRG PLANE 4 0.02 C4 N3 C2 N2 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BRG PLANE 4 0.02 C4 N3 C2 N1 ! Torsion Nobs = 1 ... Value = 0.20 GEOMETRY BRG PLANE 4 0.02 N3 C2 N1 C6 ! Torsion Nobs = 1 ... Value = -0.40 GEOMETRY BRG PLANE 4 0.02 N2 C2 N1 C6 ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY BRG PLANE 4 0.02 C2 N1 C6 O6 ! Torsion Nobs = 1 ... Value = -179.75 GEOMETRY BRG PLANE 4 0.02 C2 N1 C6 C5 ! Torsion Nobs = 1 ... Value = 0.39 GEOMETRY BRG PLANE 4 0.02 N1 C6 C5 C4 ! Torsion Nobs = 1 ... Value = -0.19 GEOMETRY BRG PLANE 4 0.02 N1 C6 C5 N7 ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY BRG PLANE 4 0.02 O6 C6 C5 C4 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY BRG PLANE 4 0.02 O6 C6 C5 N7 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY BRG PLANE 4 0.02 C4 C5 N7 C8 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BRG PLANE 4 0.02 C6 C5 N7 C8 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BRG PLANE 4 0.02 C5 N7 C8 N9 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BRG PLANE 4 0.02 C5 N7 C8 BR ! Torsion Nobs = 1 ... Value = -180.00 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY BRG TRIGONAL 0 0.02 C4 N9 N3 C5 ! Nobs = 1 ... Value = 0.00 GEOMETRY BRG TRIGONAL 0 0.02 C2 N3 N2 N1 ! Nobs = 1 ... Value = 0.11 GEOMETRY BRG TRIGONAL 0 0.02 C6 N1 O6 C5 ! Nobs = 1 ... Value = 0.08 GEOMETRY BRG TRIGONAL 0 0.02 C5 C4 C6 N7 ! Nobs = 1 ... Value = 0.00 GEOMETRY BRG TRIGONAL 0 0.02 C8 N9 N7 BR ! Nobs = 1 ... Value = 0.00 !