! Filename = 185_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 00:47:04 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 185_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 185 BOND 1.358 0.020 C1 O17 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C1 O17 GEOMETRY 185 BOND 1.390 0.020 C1 C2 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C1 C2 GEOMETRY 185 BOND 1.390 0.020 C1 C6 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C1 C6 GEOMETRY 185 BOND 1.355 0.020 O17 C13 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 O17 C13 GEOMETRY 185 BOND 1.507 0.020 C2 C2' ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C2 C2' GEOMETRY 185 BOND 1.378 0.020 C2 C3 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C2 C3 GEOMETRY 185 BOND 1.397 0.020 C3 C4 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C3 C4 GEOMETRY 185 BOND 1.397 0.020 C4 C5 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C4 C5 GEOMETRY 185 BOND 1.432 0.020 C4 C4' ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C4 C4' GEOMETRY 185 BOND 1.378 0.020 C5 C6 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C5 C6 GEOMETRY 185 BOND 1.507 0.020 C6 C6' ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C6 C6' GEOMETRY 185 BOND 1.327 0.020 C13 N12 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C13 N12 GEOMETRY 185 BOND 1.395 0.020 C13 C14 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C13 C14 GEOMETRY 185 BOND 1.324 0.020 N12 C11 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 N12 C11 GEOMETRY 185 BOND 1.386 0.020 C11 N5 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C11 N5 GEOMETRY 185 BOND 1.324 0.020 C11 N16 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C11 N16 GEOMETRY 185 BOND 1.394 0.020 N5 C21 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 N5 C21 GEOMETRY 185 BOND 1.325 0.020 N16 C15 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 N16 C15 GEOMETRY 185 BOND 1.507 0.020 C15 C18 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C15 C18 GEOMETRY 185 BOND 1.382 0.020 C15 C14 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C15 C14 GEOMETRY 185 BOND 1.429 0.020 C18 O18 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C18 O18 GEOMETRY 185 BOND 1.891 0.020 C14 BR ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C14 BR GEOMETRY 185 BOND 1.391 0.020 C21 C22 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C21 C22 GEOMETRY 185 BOND 1.392 0.020 C21 C26 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C21 C26 GEOMETRY 185 BOND 1.376 0.020 C22 C23 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C22 C23 GEOMETRY 185 BOND 1.398 0.020 C23 C24 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C23 C24 GEOMETRY 185 BOND 1.398 0.020 C24 C25 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C24 C25 GEOMETRY 185 BOND 1.432 0.020 C24 C27 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C24 C27 GEOMETRY 185 BOND 1.376 0.020 C25 C26 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C25 C26 GEOMETRY 185 BOND 1.136 0.020 C27 N27 ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C27 N27 GEOMETRY 185 BOND 1.136 0.020 C4' N4' ! Nobs = 1 GEOMETRY 185 BCORREL 0.000 10.000 C4' N4' ! ! ANGLE restraints ! GEOMETRY 185 ANGLE 119.898 2.000 O17 C1 C2 ! Nobs = 1 GEOMETRY 185 ANGLE 119.926 2.000 O17 C1 C6 ! Nobs = 1 GEOMETRY 185 ANGLE 120.174 2.000 C2 C1 C6 ! Nobs = 1 GEOMETRY 185 ANGLE 106.784 2.000 C1 O17 C13 ! Nobs = 1 GEOMETRY 185 ANGLE 119.972 2.000 C1 C2 C2' ! Nobs = 1 GEOMETRY 185 ANGLE 120.061 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY 185 ANGLE 119.966 2.000 C2' C2 C3 ! Nobs = 1 GEOMETRY 185 ANGLE 119.940 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY 185 ANGLE 119.801 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY 185 ANGLE 120.110 2.000 C3 C4 C4' ! Nobs = 1 GEOMETRY 185 ANGLE 120.088 2.000 C5 C4 C4' ! Nobs = 1 GEOMETRY 185 ANGLE 119.927 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY 185 ANGLE 120.095 2.000 C1 C6 C5 ! Nobs = 1 GEOMETRY 185 ANGLE 119.914 2.000 C1 C6 C6' ! Nobs = 1 GEOMETRY 185 ANGLE 119.990 2.000 C5 C6 C6' ! Nobs = 1 GEOMETRY 185 ANGLE 120.468 2.000 O17 C13 N12 ! Nobs = 1 GEOMETRY 185 ANGLE 120.452 2.000 O17 C13 C14 ! Nobs = 1 GEOMETRY 185 ANGLE 119.080 2.000 N12 C13 C14 ! Nobs = 1 GEOMETRY 185 ANGLE 120.622 2.000 C13 N12 C11 ! Nobs = 1 GEOMETRY 185 ANGLE 119.151 2.000 N12 C11 N5 ! Nobs = 1 GEOMETRY 185 ANGLE 121.701 2.000 N12 C11 N16 ! Nobs = 1 GEOMETRY 185 ANGLE 119.148 2.000 N5 C11 N16 ! Nobs = 1 GEOMETRY 185 ANGLE 120.002 2.000 C11 N5 C21 ! Nobs = 1 GEOMETRY 185 ANGLE 120.850 2.000 C11 N16 C15 ! Nobs = 1 GEOMETRY 185 ANGLE 120.333 2.000 N16 C15 C18 ! Nobs = 1 GEOMETRY 185 ANGLE 119.288 2.000 N16 C15 C14 ! Nobs = 1 GEOMETRY 185 ANGLE 120.379 2.000 C18 C15 C14 ! Nobs = 1 GEOMETRY 185 ANGLE 109.487 2.000 C15 C18 O18 ! Nobs = 1 GEOMETRY 185 ANGLE 118.458 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY 185 ANGLE 120.753 2.000 C13 C14 BR ! Nobs = 1 GEOMETRY 185 ANGLE 120.788 2.000 C15 C14 BR ! Nobs = 1 GEOMETRY 185 ANGLE 119.934 2.000 N5 C21 C22 ! Nobs = 1 GEOMETRY 185 ANGLE 119.920 2.000 N5 C21 C26 ! Nobs = 1 GEOMETRY 185 ANGLE 120.146 2.000 C22 C21 C26 ! Nobs = 1 GEOMETRY 185 ANGLE 120.112 2.000 C21 C22 C23 ! Nobs = 1 GEOMETRY 185 ANGLE 119.878 2.000 C22 C23 C24 ! Nobs = 1 GEOMETRY 185 ANGLE 119.871 2.000 C23 C24 C25 ! Nobs = 1 GEOMETRY 185 ANGLE 120.056 2.000 C23 C24 C27 ! Nobs = 1 GEOMETRY 185 ANGLE 120.073 2.000 C25 C24 C27 ! Nobs = 1 GEOMETRY 185 ANGLE 119.913 2.000 C24 C25 C26 ! Nobs = 1 GEOMETRY 185 ANGLE 120.077 2.000 C21 C26 C25 ! Nobs = 1 GEOMETRY 185 ANGLE 179.960 2.000 C24 C27 N27 ! Nobs = 1 GEOMETRY 185 ANGLE 179.934 2.000 C4 C4' N4' ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY 185 TORSION -1090 2.00 C2 C1 O17 C13 ! Nobs = 1 ... Value = -93.75 # GEOMETRY 185 TORSION 1090 2.00 C6 C1 O17 C13 ! Nobs = 1 ... Value = 86.80 GEOMETRY 185 PLANE 4 0.02 O17 C1 C2 C2' ! Torsion Nobs = 1 ... Value = 0.34 GEOMETRY 185 PLANE 4 0.02 O17 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY 185 PLANE 4 0.02 C6 C1 C2 C2' ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY 185 PLANE 4 0.02 C6 C1 C2 C3 ! Torsion Nobs = 1 ... Value = -0.59 GEOMETRY 185 PLANE 4 0.02 O17 C1 C6 C5 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY 185 PLANE 4 0.02 O17 C1 C6 C6' ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY 185 PLANE 4 0.02 C2 C1 C6 C5 ! Torsion Nobs = 1 ... Value = 0.56 GEOMETRY 185 PLANE 4 0.02 C2 C1 C6 C6' ! Torsion Nobs = 1 ... Value = -179.73 GEOMETRY 185 PLANE 4 0.02 C1 O17 C13 N12 ! Torsion Nobs = 1 ... Value = 6.24 GEOMETRY 185 PLANE 4 0.02 C1 O17 C13 C14 ! Torsion Nobs = 1 ... Value = -173.92 GEOMETRY 185 PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 0.30 GEOMETRY 185 PLANE 4 0.02 C2' C2 C3 C4 ! Torsion Nobs = 1 ... Value = 179.93 GEOMETRY 185 PLANE 4 0.02 C2 C3 C4 C5 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY 185 PLANE 4 0.02 C2 C3 C4 C4' ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY 185 PLANE 4 0.02 C3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY 185 PLANE 4 0.02 C4' C4 C5 C6 ! Torsion Nobs = 1 ... Value = 180.00 # GEOMETRY 185 TORSION -1060 2.00 C3 C4 C4' N4' ! Nobs = 1 ... Value = -56.13 # GEOMETRY 185 TORSION 1120 2.00 C5 C4 C4' N4' ! Nobs = 1 ... Value = 123.83 GEOMETRY 185 PLANE 4 0.02 C4 C5 C6 C1 ! Torsion Nobs = 1 ... Value = -0.25 GEOMETRY 185 PLANE 4 0.02 C4 C5 C6 C6' ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY 185 PLANE 4 0.02 O17 C13 N12 C11 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY 185 PLANE 4 0.02 C14 C13 N12 C11 ! Torsion Nobs = 1 ... Value = 0.16 GEOMETRY 185 PLANE 4 0.02 O17 C13 C14 C15 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY 185 PLANE 4 0.02 O17 C13 C14 BR ! Torsion Nobs = 1 ... Value = 0.18 GEOMETRY 185 PLANE 4 0.02 N12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = -0.43 GEOMETRY 185 PLANE 4 0.02 N12 C13 C14 BR ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY 185 PLANE 4 0.02 C13 N12 C11 N5 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY 185 PLANE 4 0.02 C13 N12 C11 N16 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY 185 PLANE 4 0.02 N12 C11 N5 C21 ! Torsion Nobs = 1 ... Value = -172.49 GEOMETRY 185 PLANE 4 0.02 N16 C11 N5 C21 ! Torsion Nobs = 1 ... Value = 7.50 GEOMETRY 185 PLANE 4 0.02 N12 C11 N16 C15 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY 185 PLANE 4 0.02 N5 C11 N16 C15 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 185 PLANE 4 0.02 C11 N16 C15 C18 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY 185 PLANE 4 0.02 C11 N16 C15 C14 ! Torsion Nobs = 1 ... Value = -0.26 # GEOMETRY 185 TORSION 1090 2.00 N16 C15 C18 O18 ! Nobs = 1 ... Value = 90.00 # GEOMETRY 185 TORSION -1090 2.00 C14 C15 C18 O18 ! Nobs = 1 ... Value = -89.70 GEOMETRY 185 PLANE 4 0.02 N16 C15 C14 C13 ! Torsion Nobs = 1 ... Value = 0.48 GEOMETRY 185 PLANE 4 0.02 N16 C15 C14 BR ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY 185 PLANE 4 0.02 C18 C15 C14 C13 ! Torsion Nobs = 1 ... Value = -179.82 GEOMETRY 185 PLANE 4 0.02 C18 C15 C14 BR ! Torsion Nobs = 1 ... Value = -0.27 GEOMETRY 185 PLANE 4 0.02 N5 C21 C22 C23 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 185 PLANE 4 0.02 C26 C21 C22 C23 ! Torsion Nobs = 1 ... Value = 0.27 GEOMETRY 185 PLANE 4 0.02 N5 C21 C26 C25 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY 185 PLANE 4 0.02 C22 C21 C26 C25 ! Torsion Nobs = 1 ... Value = -0.55 GEOMETRY 185 PLANE 4 0.02 C21 C22 C23 C24 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY 185 PLANE 4 0.02 C22 C23 C24 C25 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY 185 PLANE 4 0.02 C22 C23 C24 C27 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY 185 PLANE 4 0.02 C23 C24 C25 C26 ! Torsion Nobs = 1 ... Value = -0.34 GEOMETRY 185 PLANE 4 0.02 C27 C24 C25 C26 ! Torsion Nobs = 1 ... Value = 179.75 # GEOMETRY 185 TORSION 1090 2.00 C23 C24 C27 N27 ! Nobs = 1 ... Value = 88.22 # GEOMETRY 185 TORSION -1090 2.00 C25 C24 C27 N27 ! Nobs = 1 ... Value = -91.87 GEOMETRY 185 PLANE 4 0.02 C24 C25 C26 C21 ! Torsion Nobs = 1 ... Value = 0.59 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 185 TRIGONAL 0 0.02 C1 O17 C2 C6 ! Nobs = 1 ... Value = 0.32 GEOMETRY 185 TRIGONAL 0 0.02 C2 C1 C2' C3 ! Nobs = 1 ... Value = -0.21 GEOMETRY 185 TRIGONAL 0 0.02 C4 C3 C5 C4' ! Nobs = 1 ... Value = -0.02 GEOMETRY 185 TRIGONAL 0 0.02 C6 C1 C5 C6' ! Nobs = 1 ... Value = -0.17 GEOMETRY 185 TRIGONAL 0 0.02 C13 O17 N12 C14 ! Nobs = 1 ... Value = -0.10 GEOMETRY 185 TRIGONAL 0 0.02 C11 N12 N5 N16 ! Nobs = 1 ... Value = 0.01 GEOMETRY 185 TRIGONAL 0 0.02 C15 N16 C18 C14 ! Nobs = 1 ... Value = -0.17 GEOMETRY 185 TRIGONAL 0 0.02 C14 C13 C15 BR ! Nobs = 1 ... Value = 0.28 GEOMETRY 185 TRIGONAL 0 0.02 C21 N5 C22 C26 ! Nobs = 1 ... Value = -0.14 GEOMETRY 185 TRIGONAL 0 0.02 C24 C23 C25 C27 ! Nobs = 1 ... Value = -0.05 !