! Filename = r88_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 16:03:04 2008 for A. Nonymous ! Auto-generated by XPLO2D from file r88_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 R88 BOND 1.477 0.020 C1A C1 ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1A C1 GEOMETRY R88 BOND 1.397 0.020 C1A C6A ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1A C6A GEOMETRY R88 BOND 1.397 0.020 C1A C2A ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1A C2A GEOMETRY R88 BOND 1.216 0.020 C1 O2 ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1 O2 GEOMETRY R88 BOND 1.475 0.020 C1 C1B ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1 C1B GEOMETRY R88 BOND 1.398 0.020 C1B C6B ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1B C6B GEOMETRY R88 BOND 1.399 0.020 C1B C2B ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1B C2B GEOMETRY R88 BOND 1.375 0.020 C6B C5B ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C6B C5B GEOMETRY R88 BOND 1.391 0.020 C5B C4B ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C5B C4B GEOMETRY R88 BOND 1.391 0.020 C4B C3B ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C4B C3B GEOMETRY R88 BOND 1.357 0.020 C4B O1C ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C4B O1C GEOMETRY R88 BOND 1.507 0.020 C2C C3C ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C2C C3C GEOMETRY R88 BOND 1.429 0.020 C2C O1C ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C2C O1C GEOMETRY R88 BOND 1.310 0.020 C3C C4C ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C3C C4C GEOMETRY R88 BOND 1.507 0.020 C4C C5C ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C4C C5C GEOMETRY R88 BOND 1.469 0.020 C5C N1D ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C5C N1D GEOMETRY R88 BOND 1.467 0.020 N1D C1F ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 N1D C1F GEOMETRY R88 BOND 1.468 0.020 N1D C1E ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 N1D C1E GEOMETRY R88 BOND 1.531 0.020 C1E C2E ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1E C2E GEOMETRY R88 BOND 1.530 0.020 C1E C3E ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C1E C3E GEOMETRY R88 BOND 1.531 0.020 C2E C3E ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C2E C3E GEOMETRY R88 BOND 1.376 0.020 C3B C2B ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C3B C2B GEOMETRY R88 BOND 1.379 0.020 C6A C5A ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C6A C5A GEOMETRY R88 BOND 1.383 0.020 C5A C4A ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C5A C4A GEOMETRY R88 BOND 1.891 0.020 C4A BR23 ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C4A BR23 GEOMETRY R88 BOND 1.385 0.020 C4A C3A ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C4A C3A GEOMETRY R88 BOND 1.378 0.020 C3A C2A ! Nobs = 1 GEOMETRY R88 BCORREL 0.000 10.000 C3A C2A ! ! ANGLE restraints ! GEOMETRY R88 ANGLE 120.140 2.000 C1 C1A C6A ! Nobs = 1 GEOMETRY R88 ANGLE 120.129 2.000 C1 C1A C2A ! Nobs = 1 GEOMETRY R88 ANGLE 119.731 2.000 C6A C1A C2A ! Nobs = 1 GEOMETRY R88 ANGLE 119.989 2.000 C1A C1 O2 ! Nobs = 1 GEOMETRY R88 ANGLE 120.020 2.000 C1A C1 C1B ! Nobs = 1 GEOMETRY R88 ANGLE 119.991 2.000 O2 C1 C1B ! Nobs = 1 GEOMETRY R88 ANGLE 120.135 2.000 C1 C1B C6B ! Nobs = 1 GEOMETRY R88 ANGLE 120.103 2.000 C1 C1B C2B ! Nobs = 1 GEOMETRY R88 ANGLE 119.762 2.000 C6B C1B C2B ! Nobs = 1 GEOMETRY R88 ANGLE 119.942 2.000 C1B C6B C5B ! Nobs = 1 GEOMETRY R88 ANGLE 120.105 2.000 C6B C5B C4B ! Nobs = 1 GEOMETRY R88 ANGLE 120.179 2.000 C5B C4B C3B ! Nobs = 1 GEOMETRY R88 ANGLE 119.940 2.000 C5B C4B O1C ! Nobs = 1 GEOMETRY R88 ANGLE 119.881 2.000 C3B C4B O1C ! Nobs = 1 GEOMETRY R88 ANGLE 109.416 2.000 C3C C2C O1C ! Nobs = 1 GEOMETRY R88 ANGLE 120.009 2.000 C2C C3C C4C ! Nobs = 1 GEOMETRY R88 ANGLE 120.090 2.000 C3C C4C C5C ! Nobs = 1 GEOMETRY R88 ANGLE 109.497 2.000 C4C C5C N1D ! Nobs = 1 GEOMETRY R88 ANGLE 106.744 2.000 C5C N1D C1F ! Nobs = 1 GEOMETRY R88 ANGLE 106.710 2.000 C5C N1D C1E ! Nobs = 1 GEOMETRY R88 ANGLE 106.764 2.000 C1F N1D C1E ! Nobs = 1 GEOMETRY R88 ANGLE 117.507 2.000 N1D C1E C2E ! Nobs = 1 GEOMETRY R88 ANGLE 117.520 2.000 N1D C1E C3E ! Nobs = 1 ! >>> WARNING - next angle less than 80 degrees : 60.019 GEOMETRY R88 ANGLE 60.019 2.000 C2E C1E C3E ! Nobs = 1 ! >>> WARNING - next angle less than 80 degrees : 59.980 GEOMETRY R88 ANGLE 59.980 2.000 C1E C2E C3E ! Nobs = 1 GEOMETRY R88 ANGLE 120.060 2.000 C4B C3B C2B ! Nobs = 1 GEOMETRY R88 ANGLE 119.950 2.000 C1B C2B C3B ! Nobs = 1 GEOMETRY R88 ANGLE 119.819 2.000 C1A C6A C5A ! Nobs = 1 GEOMETRY R88 ANGLE 120.173 2.000 C6A C5A C4A ! Nobs = 1 GEOMETRY R88 ANGLE 119.869 2.000 C5A C4A BR23 ! Nobs = 1 GEOMETRY R88 ANGLE 120.285 2.000 C5A C4A C3A ! Nobs = 1 GEOMETRY R88 ANGLE 119.846 2.000 BR23 C4A C3A ! Nobs = 1 GEOMETRY R88 ANGLE 106.794 2.000 C4B O1C C2C ! Nobs = 1 ! >>> WARNING - next angle less than 80 degrees : 60.001 GEOMETRY R88 ANGLE 60.001 2.000 C1E C3E C2E ! Nobs = 1 GEOMETRY R88 ANGLE 120.184 2.000 C4A C3A C2A ! Nobs = 1 GEOMETRY R88 ANGLE 119.806 2.000 C1A C2A C3A ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY R88 PLANE 4 0.02 C6A C1A C1 O2 ! Torsion Nobs = 1 ... Value = -7.62 GEOMETRY R88 PLANE 4 0.02 C6A C1A C1 C1B ! Torsion Nobs = 1 ... Value = 172.40 GEOMETRY R88 PLANE 4 0.02 C2A C1A C1 O2 ! Torsion Nobs = 1 ... Value = 172.20 GEOMETRY R88 PLANE 4 0.02 C2A C1A C1 C1B ! Torsion Nobs = 1 ... Value = -7.79 GEOMETRY R88 PLANE 4 0.02 C1 C1A C6A C5A ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY R88 PLANE 4 0.02 C2A C1A C6A C5A ! Torsion Nobs = 1 ... Value = 0.19 GEOMETRY R88 PLANE 4 0.02 C1 C1A C2A C3A ! Torsion Nobs = 1 ... Value = 179.72 GEOMETRY R88 PLANE 4 0.02 C6A C1A C2A C3A ! Torsion Nobs = 1 ... Value = -0.46 GEOMETRY R88 PLANE 4 0.02 C1 C1B C6B C5B ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY R88 PLANE 4 0.02 C2B C1B C6B C5B ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY R88 PLANE 4 0.02 C1 C1B C2B C3B ! Torsion Nobs = 1 ... Value = 179.76 GEOMETRY R88 PLANE 4 0.02 C6B C1B C2B C3B ! Torsion Nobs = 1 ... Value = -0.27 GEOMETRY R88 PLANE 4 0.02 C1B C6B C5B C4B ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY R88 PLANE 4 0.02 C6B C5B C4B C3B ! Torsion Nobs = 1 ... Value = 0.23 GEOMETRY R88 PLANE 4 0.02 C6B C5B C4B O1C ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY R88 PLANE 4 0.02 C5B C4B C3B C2B ! Torsion Nobs = 1 ... Value = -0.50 GEOMETRY R88 PLANE 4 0.02 O1C C4B C3B C2B ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY R88 PLANE 4 0.02 C5B C4B O1C C2C ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY R88 PLANE 4 0.02 C3B C4B O1C C2C ! Torsion Nobs = 1 ... Value = -0.28 # GEOMETRY R88 TORSION 1120 2.00 O1C C2C C3C C4C ! Nobs = 1 ... Value = 120.04 GEOMETRY R88 PLANE 4 0.02 C3C C2C O1C C4B ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY R88 PLANE 4 0.02 C2C C3C C4C C5C ! Torsion Nobs = 1 ... Value = 179.97 # GEOMETRY R88 TORSION 1120 2.00 C3C C4C C5C N1D ! Nobs = 1 ... Value = 119.94 # GEOMETRY R88 TORSION -1060 2.00 C4C C5C N1D C1F ! Nobs = 1 ... Value = -66.10 GEOMETRY R88 PLANE 4 0.02 C4C C5C N1D C1E ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY R88 PLANE 4 0.02 C5C N1D C1E C2E ! Torsion Nobs = 1 ... Value = -179.96 # GEOMETRY R88 TORSION -1120 2.00 C5C N1D C1E C3E ! Nobs = 1 ... Value = -111.31 # GEOMETRY R88 TORSION 1060 2.00 C1F N1D C1E C2E ! Nobs = 1 ... Value = 66.17 GEOMETRY R88 PLANE 4 0.02 C4B C3B C2B C1B ! Torsion Nobs = 1 ... Value = 0.52 GEOMETRY R88 PLANE 4 0.02 C1A C6A C5A C4A ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY R88 PLANE 4 0.02 C6A C5A C4A BR23 ! Torsion Nobs = 1 ... Value = 179.93 GEOMETRY R88 PLANE 4 0.02 C6A C5A C4A C3A ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY R88 PLANE 4 0.02 C5A C4A C3A C2A ! Torsion Nobs = 1 ... Value = -0.27 GEOMETRY R88 PLANE 4 0.02 BR23 C4A C3A C2A ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY R88 PLANE 4 0.02 C4A C3A C2A C1A ! Torsion Nobs = 1 ... Value = 0.50 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY R88 TRIGONAL 0 0.02 C1A C1 C6A C2A ! Nobs = 1 ... Value = -0.11 GEOMETRY R88 TRIGONAL 0 0.02 C1 C1A O2 C1B ! Nobs = 1 ... Value = 0.01 GEOMETRY R88 TRIGONAL 0 0.02 C1B C1 C6B C2B ! Nobs = 1 ... Value = -0.02 GEOMETRY R88 TRIGONAL 0 0.02 C4B C5B C3B O1C ! Nobs = 1 ... Value = -0.14 GEOMETRY R88 CHIRAL 1 1 N1D C1E C1F C5C ! Nobs = 1 ... Value = 39.06 GEOMETRY R88 CHIRAL 1 1 C1E N1D C2E C3E ! Nobs = 1 ... Value = 59.90 GEOMETRY R88 TRIGONAL 0 0.02 C4A C5A BR23 C3A ! Nobs = 1 ... Value = 0.04 !