! Filename = r01_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:35:05 2008 for A. Nonymous ! Auto-generated by XPLO2D from file r01_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 R01 BOND 1.477 0.020 C1G C1 ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1G C1 GEOMETRY R01 BOND 1.397 0.020 C1G C2G ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1G C2G GEOMETRY R01 BOND 1.396 0.020 C1G C6G ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1G C6G GEOMETRY R01 BOND 1.216 0.020 C1 O2 ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1 O2 GEOMETRY R01 BOND 1.475 0.020 C1 C4A ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1 C4A GEOMETRY R01 BOND 1.398 0.020 C4A C3A ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C4A C3A GEOMETRY R01 BOND 1.398 0.020 C4A C5A ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C4A C5A GEOMETRY R01 BOND 1.375 0.020 C3A C2A ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C3A C2A GEOMETRY R01 BOND 1.395 0.020 C2A C1A ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C2A C1A GEOMETRY R01 BOND 1.396 0.020 C1A C6A ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1A C6A GEOMETRY R01 BOND 1.483 0.020 C1A C1B ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1A C1B GEOMETRY R01 BOND 1.381 0.020 C2B C3B ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C2B C3B GEOMETRY R01 BOND 1.394 0.020 C2B C1B ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C2B C1B GEOMETRY R01 BOND 1.384 0.020 C3B C4B ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C3B C4B GEOMETRY R01 BOND 1.507 0.020 C4B C1C ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C4B C1C GEOMETRY R01 BOND 1.382 0.020 C4B C5B ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C4B C5B GEOMETRY R01 BOND 1.468 0.020 C1C N1D ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1C N1D GEOMETRY R01 BOND 1.380 0.020 C5B C6B ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C5B C6B GEOMETRY R01 BOND 1.393 0.020 C6B C1B ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C6B C1B GEOMETRY R01 BOND 1.468 0.020 N1D C1F ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 N1D C1F GEOMETRY R01 BOND 1.470 0.020 N1D C1E ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 N1D C1E GEOMETRY R01 BOND 1.507 0.020 C1E C2E ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C1E C2E GEOMETRY R01 BOND 1.310 0.020 C2E C3E ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C2E C3E GEOMETRY R01 BOND 1.375 0.020 C6A C5A ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C6A C5A GEOMETRY R01 BOND 1.379 0.020 C2G C3G ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C2G C3G GEOMETRY R01 BOND 1.384 0.020 C3G C4G ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C3G C4G GEOMETRY R01 BOND 1.891 0.020 C4G BR27 ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C4G BR27 GEOMETRY R01 BOND 1.385 0.020 C4G C5G ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C4G C5G GEOMETRY R01 BOND 1.379 0.020 C5G C6G ! Nobs = 1 GEOMETRY R01 BCORREL 0.000 10.000 C5G C6G ! ! ANGLE restraints ! GEOMETRY R01 ANGLE 120.115 2.000 C1 C1G C2G ! Nobs = 1 GEOMETRY R01 ANGLE 120.117 2.000 C1 C1G C6G ! Nobs = 1 GEOMETRY R01 ANGLE 119.767 2.000 C2G C1G C6G ! Nobs = 1 GEOMETRY R01 ANGLE 119.986 2.000 C1G C1 O2 ! Nobs = 1 GEOMETRY R01 ANGLE 120.007 2.000 C1G C1 C4A ! Nobs = 1 GEOMETRY R01 ANGLE 120.007 2.000 O2 C1 C4A ! Nobs = 1 GEOMETRY R01 ANGLE 120.041 2.000 C1 C4A C3A ! Nobs = 1 GEOMETRY R01 ANGLE 120.083 2.000 C1 C4A C5A ! Nobs = 1 GEOMETRY R01 ANGLE 119.876 2.000 C3A C4A C5A ! Nobs = 1 GEOMETRY R01 ANGLE 120.010 2.000 C4A C3A C2A ! Nobs = 1 GEOMETRY R01 ANGLE 120.014 2.000 C3A C2A C1A ! Nobs = 1 GEOMETRY R01 ANGLE 120.069 2.000 C2A C1A C6A ! Nobs = 1 GEOMETRY R01 ANGLE 119.989 2.000 C2A C1A C1B ! Nobs = 1 GEOMETRY R01 ANGLE 119.941 2.000 C6A C1A C1B ! Nobs = 1 GEOMETRY R01 ANGLE 119.827 2.000 C3B C2B C1B ! Nobs = 1 GEOMETRY R01 ANGLE 120.121 2.000 C2B C3B C4B ! Nobs = 1 GEOMETRY R01 ANGLE 119.836 2.000 C3B C4B C1C ! Nobs = 1 GEOMETRY R01 ANGLE 120.238 2.000 C3B C4B C5B ! Nobs = 1 GEOMETRY R01 ANGLE 119.926 2.000 C1C C4B C5B ! Nobs = 1 GEOMETRY R01 ANGLE 109.468 2.000 C4B C1C N1D ! Nobs = 1 GEOMETRY R01 ANGLE 120.185 2.000 C4B C5B C6B ! Nobs = 1 GEOMETRY R01 ANGLE 119.856 2.000 C5B C6B C1B ! Nobs = 1 GEOMETRY R01 ANGLE 106.706 2.000 C1C N1D C1F ! Nobs = 1 GEOMETRY R01 ANGLE 106.662 2.000 C1C N1D C1E ! Nobs = 1 GEOMETRY R01 ANGLE 106.734 2.000 C1F N1D C1E ! Nobs = 1 GEOMETRY R01 ANGLE 109.427 2.000 N1D C1E C2E ! Nobs = 1 GEOMETRY R01 ANGLE 119.991 2.000 C1E C2E C3E ! Nobs = 1 GEOMETRY R01 ANGLE 120.003 2.000 C1A C6A C5A ! Nobs = 1 GEOMETRY R01 ANGLE 120.025 2.000 C4A C5A C6A ! Nobs = 1 GEOMETRY R01 ANGLE 119.815 2.000 C1G C2G C3G ! Nobs = 1 GEOMETRY R01 ANGLE 120.133 2.000 C2G C3G C4G ! Nobs = 1 GEOMETRY R01 ANGLE 119.831 2.000 C3G C4G BR27 ! Nobs = 1 GEOMETRY R01 ANGLE 120.326 2.000 C3G C4G C5G ! Nobs = 1 GEOMETRY R01 ANGLE 119.843 2.000 BR27 C4G C5G ! Nobs = 1 GEOMETRY R01 ANGLE 120.097 2.000 C1A C1B C2B ! Nobs = 1 GEOMETRY R01 ANGLE 120.132 2.000 C1A C1B C6B ! Nobs = 1 GEOMETRY R01 ANGLE 119.770 2.000 C2B C1B C6B ! Nobs = 1 GEOMETRY R01 ANGLE 120.139 2.000 C4G C5G C6G ! Nobs = 1 GEOMETRY R01 ANGLE 119.819 2.000 C1G C6G C5G ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY R01 PLANE 4 0.02 C2G C1G C1 O2 ! Torsion Nobs = 1 ... Value = -7.55 GEOMETRY R01 PLANE 4 0.02 C2G C1G C1 C4A ! Torsion Nobs = 1 ... Value = 172.37 GEOMETRY R01 PLANE 4 0.02 C6G C1G C1 O2 ! Torsion Nobs = 1 ... Value = 172.16 GEOMETRY R01 PLANE 4 0.02 C6G C1G C1 C4A ! Torsion Nobs = 1 ... Value = -7.92 GEOMETRY R01 PLANE 4 0.02 C1 C1G C2G C3G ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY R01 PLANE 4 0.02 C6G C1G C2G C3G ! Torsion Nobs = 1 ... Value = 0.28 GEOMETRY R01 PLANE 4 0.02 C1 C1G C6G C5G ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY R01 PLANE 4 0.02 C2G C1G C6G C5G ! Torsion Nobs = 1 ... Value = -0.54 GEOMETRY R01 PLANE 4 0.02 C1 C4A C3A C2A ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY R01 PLANE 4 0.02 C5A C4A C3A C2A ! Torsion Nobs = 1 ... Value = -0.09 GEOMETRY R01 PLANE 4 0.02 C1 C4A C5A C6A ! Torsion Nobs = 1 ... Value = 179.72 GEOMETRY R01 PLANE 4 0.02 C3A C4A C5A C6A ! Torsion Nobs = 1 ... Value = -0.19 GEOMETRY R01 PLANE 4 0.02 C4A C3A C2A C1A ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY R01 PLANE 4 0.02 C3A C2A C1A C6A ! Torsion Nobs = 1 ... Value = 0.28 GEOMETRY R01 PLANE 4 0.02 C3A C2A C1A C1B ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY R01 PLANE 4 0.02 C2A C1A C6A C5A ! Torsion Nobs = 1 ... Value = -0.57 GEOMETRY R01 PLANE 4 0.02 C1B C1A C6A C5A ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY R01 PLANE 4 0.02 C1B C2B C3B C4B ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY R01 PLANE 4 0.02 C3B C2B C1B C1A ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY R01 PLANE 4 0.02 C3B C2B C1B C6B ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY R01 PLANE 4 0.02 C2B C3B C4B C1C ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY R01 PLANE 4 0.02 C2B C3B C4B C5B ! Torsion Nobs = 1 ... Value = 0.23 # GEOMETRY R01 TORSION 1090 2.00 C3B C4B C1C N1D ! Nobs = 1 ... Value = 89.98 # GEOMETRY R01 TORSION -1090 2.00 C5B C4B C1C N1D ! Nobs = 1 ... Value = -90.27 GEOMETRY R01 PLANE 4 0.02 C3B C4B C5B C6B ! Torsion Nobs = 1 ... Value = -0.51 GEOMETRY R01 PLANE 4 0.02 C1C C4B C5B C6B ! Torsion Nobs = 1 ... Value = 179.74 # GEOMETRY R01 TORSION 1060 2.00 C4B C1C N1D C1F ! Nobs = 1 ... Value = 66.20 GEOMETRY R01 PLANE 4 0.02 C4B C1C N1D C1E ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY R01 PLANE 4 0.02 C4B C5B C6B C1B ! Torsion Nobs = 1 ... Value = 0.50 GEOMETRY R01 PLANE 4 0.02 C5B C6B C1B C1A ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY R01 PLANE 4 0.02 C5B C6B C1B C2B ! Torsion Nobs = 1 ... Value = -0.21 GEOMETRY R01 PLANE 4 0.02 C1C N1D C1E C2E ! Torsion Nobs = 1 ... Value = 180.00 # GEOMETRY R01 TORSION -1060 2.00 C1F N1D C1E C2E ! Nobs = 1 ... Value = -66.22 # GEOMETRY R01 TORSION 1120 2.00 N1D C1E C2E C3E ! Nobs = 1 ... Value = 120.04 GEOMETRY R01 PLANE 4 0.02 C1A C6A C5A C4A ! Torsion Nobs = 1 ... Value = 0.52 GEOMETRY R01 PLANE 4 0.02 C1G C2G C3G C4G ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY R01 PLANE 4 0.02 C2G C3G C4G BR27 ! Torsion Nobs = 1 ... Value = -179.92 GEOMETRY R01 PLANE 4 0.02 C2G C3G C4G C5G ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY R01 PLANE 4 0.02 C3G C4G C5G C6G ! Torsion Nobs = 1 ... Value = -0.23 GEOMETRY R01 PLANE 4 0.02 BR27 C4G C5G C6G ! Torsion Nobs = 1 ... Value = 179.66 GEOMETRY R01 PLANE 4 0.02 C4G C5G C6G C1G ! Torsion Nobs = 1 ... Value = 0.51 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY R01 TRIGONAL 0 0.02 C1G C1 C2G C6G ! Nobs = 1 ... Value = -0.17 GEOMETRY R01 TRIGONAL 0 0.02 C1 C1G O2 C4A ! Nobs = 1 ... Value = -0.05 GEOMETRY R01 TRIGONAL 0 0.02 C4A C1 C3A C5A ! Nobs = 1 ... Value = 0.05 GEOMETRY R01 TRIGONAL 0 0.02 C1A C2A C6A C1B ! Nobs = 1 ... Value = -0.19 GEOMETRY R01 TRIGONAL 0 0.02 C4B C3B C1C C5B ! Nobs = 1 ... Value = 0.14 GEOMETRY R01 CHIRAL 1 1 N1D C1C C1F C1E ! Nobs = 1 ... Value = 39.13 GEOMETRY R01 TRIGONAL 0 0.02 C4G C3G BR27 C5G ! Nobs = 1 ... Value = -0.06 GEOMETRY R01 TRIGONAL 0 0.02 C1B C1A C2B C6B ! Nobs = 1 ... Value = 0.03 !