! Filename = r17_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:41:39 2008 for A. Nonymous ! Auto-generated by XPLO2D from file r17_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 R17 BOND 1.310 0.020 C3A C2A ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C3A C2A GEOMETRY R17 BOND 1.506 0.020 C2A C1A ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C2A C1A GEOMETRY R17 BOND 1.469 0.020 C1A N1 ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C1A N1 GEOMETRY R17 BOND 1.468 0.020 N1 C1B ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 N1 C1B GEOMETRY R17 BOND 1.469 0.020 N1 C1E ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 N1 C1E GEOMETRY R17 BOND 1.508 0.020 C1B C2B ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C1B C2B GEOMETRY R17 BOND 1.310 0.020 C2B C3B ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C2B C3B GEOMETRY R17 BOND 1.507 0.020 C3B C4B ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C3B C4B GEOMETRY R17 BOND 1.429 0.020 C4B O5B ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C4B O5B GEOMETRY R17 BOND 1.359 0.020 O5B C6C ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 O5B C6C GEOMETRY R17 BOND 1.383 0.020 C6C C7C ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C6C C7C GEOMETRY R17 BOND 1.392 0.020 C6C C5C ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C6C C5C GEOMETRY R17 BOND 1.389 0.020 C7C C7P ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C7C C7P GEOMETRY R17 BOND 1.348 0.020 C7P O1C ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C7P O1C GEOMETRY R17 BOND 1.403 0.020 C7P C3P ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C7P C3P GEOMETRY R17 BOND 1.344 0.020 O1C C2C ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 O1C C2C GEOMETRY R17 BOND 1.352 0.020 C2C C3C ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C2C C3C GEOMETRY R17 BOND 1.475 0.020 C3C C3P ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C3C C3P GEOMETRY R17 BOND 1.483 0.020 C3C C1D ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C3C C1D GEOMETRY R17 BOND 1.392 0.020 C3P C4C ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C3P C4C GEOMETRY R17 BOND 1.367 0.020 C4C C5C ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C4C C5C GEOMETRY R17 BOND 1.393 0.020 C1D C2D ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C1D C2D GEOMETRY R17 BOND 1.393 0.020 C1D C6D ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C1D C6D GEOMETRY R17 BOND 1.380 0.020 C2D C3D ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C2D C3D GEOMETRY R17 BOND 1.383 0.020 C3D C4D ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C3D C4D GEOMETRY R17 BOND 1.384 0.020 C4D C5D ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C4D C5D GEOMETRY R17 BOND 1.891 0.020 C4D BR25 ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C4D BR25 GEOMETRY R17 BOND 1.380 0.020 C5D C6D ! Nobs = 1 GEOMETRY R17 BCORREL 0.000 10.000 C5D C6D ! ! ANGLE restraints ! GEOMETRY R17 ANGLE 120.045 2.000 C3A C2A C1A ! Nobs = 1 GEOMETRY R17 ANGLE 109.551 2.000 C2A C1A N1 ! Nobs = 1 GEOMETRY R17 ANGLE 106.717 2.000 C1A N1 C1B ! Nobs = 1 GEOMETRY R17 ANGLE 106.679 2.000 C1A N1 C1E ! Nobs = 1 GEOMETRY R17 ANGLE 106.694 2.000 C1B N1 C1E ! Nobs = 1 GEOMETRY R17 ANGLE 109.455 2.000 N1 C1B C2B ! Nobs = 1 GEOMETRY R17 ANGLE 120.008 2.000 C1B C2B C3B ! Nobs = 1 GEOMETRY R17 ANGLE 119.979 2.000 C2B C3B C4B ! Nobs = 1 GEOMETRY R17 ANGLE 109.432 2.000 C3B C4B O5B ! Nobs = 1 GEOMETRY R17 ANGLE 106.777 2.000 C4B O5B C6C ! Nobs = 1 GEOMETRY R17 ANGLE 119.694 2.000 O5B C6C C7C ! Nobs = 1 GEOMETRY R17 ANGLE 119.763 2.000 O5B C6C C5C ! Nobs = 1 GEOMETRY R17 ANGLE 120.543 2.000 C7C C6C C5C ! Nobs = 1 GEOMETRY R17 ANGLE 119.768 2.000 C6C C7C C7P ! Nobs = 1 GEOMETRY R17 ANGLE 133.220 2.000 C7C C7P O1C ! Nobs = 1 GEOMETRY R17 ANGLE 119.215 2.000 C7C C7P C3P ! Nobs = 1 GEOMETRY R17 ANGLE 107.565 2.000 O1C C7P C3P ! Nobs = 1 GEOMETRY R17 ANGLE 111.124 2.000 C7P O1C C2C ! Nobs = 1 GEOMETRY R17 ANGLE 109.951 2.000 O1C C2C C3C ! Nobs = 1 GEOMETRY R17 ANGLE 105.887 2.000 C2C C3C C3P ! Nobs = 1 GEOMETRY R17 ANGLE 127.029 2.000 C2C C3C C1D ! Nobs = 1 GEOMETRY R17 ANGLE 127.084 2.000 C3P C3C C1D ! Nobs = 1 GEOMETRY R17 ANGLE 105.473 2.000 C7P C3P C3C ! Nobs = 1 GEOMETRY R17 ANGLE 120.355 2.000 C7P C3P C4C ! Nobs = 1 GEOMETRY R17 ANGLE 134.171 2.000 C3C C3P C4C ! Nobs = 1 GEOMETRY R17 ANGLE 119.772 2.000 C3P C4C C5C ! Nobs = 1 GEOMETRY R17 ANGLE 120.346 2.000 C6C C5C C4C ! Nobs = 1 GEOMETRY R17 ANGLE 120.115 2.000 C3C C1D C2D ! Nobs = 1 GEOMETRY R17 ANGLE 120.096 2.000 C3C C1D C6D ! Nobs = 1 GEOMETRY R17 ANGLE 119.789 2.000 C2D C1D C6D ! Nobs = 1 GEOMETRY R17 ANGLE 119.903 2.000 C1D C2D C3D ! Nobs = 1 GEOMETRY R17 ANGLE 120.091 2.000 C2D C3D C4D ! Nobs = 1 GEOMETRY R17 ANGLE 120.234 2.000 C3D C4D C5D ! Nobs = 1 GEOMETRY R17 ANGLE 119.895 2.000 C3D C4D BR25 ! Nobs = 1 GEOMETRY R17 ANGLE 119.871 2.000 C5D C4D BR25 ! Nobs = 1 GEOMETRY R17 ANGLE 120.145 2.000 C4D C5D C6D ! Nobs = 1 GEOMETRY R17 ANGLE 119.835 2.000 C1D C6D C5D ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY R17 TORSION 1120 2.00 C3A C2A C1A N1 ! Nobs = 1 ... Value = 120.00 GEOMETRY R17 PLANE 4 0.02 C2A C1A N1 C1B ! Torsion Nobs = 1 ... Value = -179.98 # GEOMETRY R17 TORSION -1060 2.00 C2A C1A N1 C1E ! Nobs = 1 ... Value = -66.21 GEOMETRY R17 PLANE 4 0.02 C1A N1 C1B C2B ! Torsion Nobs = 1 ... Value = -180.00 # GEOMETRY R17 TORSION 1060 2.00 C1E N1 C1B C2B ! Nobs = 1 ... Value = 66.24 # GEOMETRY R17 TORSION 1120 2.00 N1 C1B C2B C3B ! Nobs = 1 ... Value = 119.95 GEOMETRY R17 PLANE 4 0.02 C1B C2B C3B C4B ! Torsion Nobs = 1 ... Value = 179.97 # GEOMETRY R17 TORSION 1120 2.00 C2B C3B C4B O5B ! Nobs = 1 ... Value = 120.08 GEOMETRY R17 PLANE 4 0.02 C3B C4B O5B C6C ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY R17 PLANE 4 0.02 C4B O5B C6C C7C ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY R17 PLANE 4 0.02 C4B O5B C6C C5C ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY R17 PLANE 4 0.02 O5B C6C C7C C7P ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY R17 PLANE 4 0.02 C5C C6C C7C C7P ! Torsion Nobs = 1 ... Value = -0.41 GEOMETRY R17 PLANE 4 0.02 O5B C6C C5C C4C ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY R17 PLANE 4 0.02 C7C C6C C5C C4C ! Torsion Nobs = 1 ... Value = 0.16 GEOMETRY R17 PLANE 4 0.02 C6C C7C C7P O1C ! Torsion Nobs = 1 ... Value = -179.84 GEOMETRY R17 PLANE 4 0.02 C6C C7C C7P C3P ! Torsion Nobs = 1 ... Value = 0.39 GEOMETRY R17 PLANE 4 0.02 C7C C7P O1C C2C ! Torsion Nobs = 1 ... Value = -179.74 GEOMETRY R17 PLANE 4 0.02 C3P C7P O1C C2C ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY R17 PLANE 4 0.02 C7C C7P C3P C3C ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY R17 PLANE 4 0.02 C7C C7P C3P C4C ! Torsion Nobs = 1 ... Value = -0.13 GEOMETRY R17 PLANE 4 0.02 O1C C7P C3P C3C ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY R17 PLANE 4 0.02 O1C C7P C3P C4C ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY R17 PLANE 4 0.02 C7P O1C C2C C3C ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY R17 PLANE 4 0.02 O1C C2C C3C C3P ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY R17 PLANE 4 0.02 O1C C2C C3C C1D ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY R17 PLANE 4 0.02 C2C C3C C3P C7P ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY R17 PLANE 4 0.02 C2C C3C C3P C4C ! Torsion Nobs = 1 ... Value = 179.91 GEOMETRY R17 PLANE 4 0.02 C1D C3C C3P C7P ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY R17 PLANE 4 0.02 C1D C3C C3P C4C ! Torsion Nobs = 1 ... Value = -0.09 # GEOMETRY R17 TORSION 1060 2.00 C2C C3C C1D C2D ! Nobs = 1 ... Value = 60.03 # GEOMETRY R17 TORSION -1120 2.00 C2C C3C C1D C6D ! Nobs = 1 ... Value = -120.31 # GEOMETRY R17 TORSION -1120 2.00 C3P C3C C1D C2D ! Nobs = 1 ... Value = -119.97 # GEOMETRY R17 TORSION 1060 2.00 C3P C3C C1D C6D ! Nobs = 1 ... Value = 59.69 GEOMETRY R17 PLANE 4 0.02 C7P C3P C4C C5C ! Torsion Nobs = 1 ... Value = -0.12 GEOMETRY R17 PLANE 4 0.02 C3C C3P C4C C5C ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY R17 PLANE 4 0.02 C3P C4C C5C C6C ! Torsion Nobs = 1 ... Value = 0.10 GEOMETRY R17 PLANE 4 0.02 C3C C1D C2D C3D ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY R17 PLANE 4 0.02 C6D C1D C2D C3D ! Torsion Nobs = 1 ... Value = 0.29 GEOMETRY R17 PLANE 4 0.02 C3C C1D C6D C5D ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY R17 PLANE 4 0.02 C2D C1D C6D C5D ! Torsion Nobs = 1 ... Value = -0.54 GEOMETRY R17 PLANE 4 0.02 C1D C2D C3D C4D ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY R17 PLANE 4 0.02 C2D C3D C4D C5D ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY R17 PLANE 4 0.02 C2D C3D C4D BR25 ! Torsion Nobs = 1 ... Value = 179.94 GEOMETRY R17 PLANE 4 0.02 C3D C4D C5D C6D ! Torsion Nobs = 1 ... Value = -0.30 GEOMETRY R17 PLANE 4 0.02 BR25 C4D C5D C6D ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY R17 PLANE 4 0.02 C4D C5D C6D C1D ! Torsion Nobs = 1 ... Value = 0.55 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY R17 CHIRAL 1 1 N1 C1A C1B C1E ! Nobs = 1 ... Value = 39.12 GEOMETRY R17 TRIGONAL 0 0.02 C6C O5B C7C C5C ! Nobs = 1 ... Value = 0.09 GEOMETRY R17 TRIGONAL 0 0.02 C7P C7C O1C C3P ! Nobs = 1 ... Value = 0.15 GEOMETRY R17 TRIGONAL 0 0.02 C3C C2C C3P C1D ! Nobs = 1 ... Value = 0.00 GEOMETRY R17 TRIGONAL 0 0.02 C3P C7P C3C C4C ! Nobs = 1 ... Value = 0.05 GEOMETRY R17 TRIGONAL 0 0.02 C1D C3C C2D C6D ! Nobs = 1 ... Value = -0.20 GEOMETRY R17 TRIGONAL 0 0.02 C4D C3D C5D BR25 ! Nobs = 1 ... Value = -0.06 !