! Filename = w37_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:11:00 2008 for A. Nonymous ! Auto-generated by XPLO2D from file w37_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 W37 BOND 1.309 0.020 C3A C2A ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C3A C2A GEOMETRY W37 BOND 1.507 0.020 C2A C1A ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C2A C1A GEOMETRY W37 BOND 1.469 0.020 C1A N1 ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C1A N1 GEOMETRY W37 BOND 1.469 0.020 N1 C1B ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 N1 C1B GEOMETRY W37 BOND 1.470 0.020 N1 C1E ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 N1 C1E GEOMETRY W37 BOND 1.530 0.020 C1B C2B ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C1B C2B GEOMETRY W37 BOND 1.529 0.020 C2B C3B ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C2B C3B GEOMETRY W37 BOND 1.530 0.020 C3B C4B ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C3B C4B GEOMETRY W37 BOND 1.530 0.020 C4B C5B ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C4B C5B GEOMETRY W37 BOND 1.530 0.020 C5B C6B ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C5B C6B GEOMETRY W37 BOND 1.430 0.020 C6B O ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C6B O GEOMETRY W37 BOND 1.358 0.020 O C6C ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 O C6C GEOMETRY W37 BOND 1.363 0.020 C3C C4C ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C3C C4C GEOMETRY W37 BOND 1.324 0.020 C3C N2C ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C3C N2C GEOMETRY W37 BOND 1.398 0.020 C6C C7C ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C6C C7C GEOMETRY W37 BOND 1.368 0.020 C6C C5C ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C6C C5C GEOMETRY W37 BOND 1.408 0.020 C4C C4P ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C4C C4P GEOMETRY W37 BOND 1.362 0.020 C7C C8C ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C7C C8C GEOMETRY W37 BOND 1.402 0.020 C8C C8P ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C8C C8P GEOMETRY W37 BOND 1.322 0.020 N2C C1C ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 N2C C1C GEOMETRY W37 BOND 1.414 0.020 C1C C8P ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C1C C8P GEOMETRY W37 BOND 1.480 0.020 C1C C1D ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C1C C1D GEOMETRY W37 BOND 1.418 0.020 C8P C4P ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C8P C4P GEOMETRY W37 BOND 1.400 0.020 C4P C5C ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C4P C5C GEOMETRY W37 BOND 1.396 0.020 C1D C2D ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C1D C2D GEOMETRY W37 BOND 1.394 0.020 C1D C6D ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C1D C6D GEOMETRY W37 BOND 1.378 0.020 C2D C3D ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C2D C3D GEOMETRY W37 BOND 1.384 0.020 C3D C4D ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C3D C4D GEOMETRY W37 BOND 1.385 0.020 C4D C5D ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C4D C5D GEOMETRY W37 BOND 1.891 0.020 C4D BR29 ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C4D BR29 GEOMETRY W37 BOND 1.380 0.020 C5D C6D ! Nobs = 1 GEOMETRY W37 BCORREL 0.000 10.000 C5D C6D ! ! ANGLE restraints ! GEOMETRY W37 ANGLE 120.039 2.000 C3A C2A C1A ! Nobs = 1 GEOMETRY W37 ANGLE 109.511 2.000 C2A C1A N1 ! Nobs = 1 GEOMETRY W37 ANGLE 106.756 2.000 C1A N1 C1B ! Nobs = 1 GEOMETRY W37 ANGLE 106.730 2.000 C1A N1 C1E ! Nobs = 1 GEOMETRY W37 ANGLE 106.673 2.000 C1B N1 C1E ! Nobs = 1 GEOMETRY W37 ANGLE 109.533 2.000 N1 C1B C2B ! Nobs = 1 GEOMETRY W37 ANGLE 109.474 2.000 C1B C2B C3B ! Nobs = 1 GEOMETRY W37 ANGLE 109.437 2.000 C2B C3B C4B ! Nobs = 1 GEOMETRY W37 ANGLE 109.452 2.000 C3B C4B C5B ! Nobs = 1 GEOMETRY W37 ANGLE 109.452 2.000 C4B C5B C6B ! Nobs = 1 GEOMETRY W37 ANGLE 109.465 2.000 C5B C6B O ! Nobs = 1 GEOMETRY W37 ANGLE 106.783 2.000 C6B O C6C ! Nobs = 1 GEOMETRY W37 ANGLE 122.025 2.000 C4C C3C N2C ! Nobs = 1 GEOMETRY W37 ANGLE 119.557 2.000 O C6C C7C ! Nobs = 1 GEOMETRY W37 ANGLE 119.508 2.000 O C6C C5C ! Nobs = 1 GEOMETRY W37 ANGLE 120.934 2.000 C7C C6C C5C ! Nobs = 1 GEOMETRY W37 ANGLE 118.858 2.000 C3C C4C C4P ! Nobs = 1 GEOMETRY W37 ANGLE 120.943 2.000 C6C C7C C8C ! Nobs = 1 GEOMETRY W37 ANGLE 119.586 2.000 C7C C8C C8P ! Nobs = 1 GEOMETRY W37 ANGLE 122.653 2.000 C3C N2C C1C ! Nobs = 1 GEOMETRY W37 ANGLE 119.670 2.000 N2C C1C C8P ! Nobs = 1 GEOMETRY W37 ANGLE 120.158 2.000 N2C C1C C1D ! Nobs = 1 GEOMETRY W37 ANGLE 120.172 2.000 C8P C1C C1D ! Nobs = 1 GEOMETRY W37 ANGLE 121.956 2.000 C8C C8P C1C ! Nobs = 1 GEOMETRY W37 ANGLE 119.533 2.000 C8C C8P C4P ! Nobs = 1 GEOMETRY W37 ANGLE 118.512 2.000 C1C C8P C4P ! Nobs = 1 GEOMETRY W37 ANGLE 118.282 2.000 C4C C4P C8P ! Nobs = 1 GEOMETRY W37 ANGLE 122.109 2.000 C4C C4P C5C ! Nobs = 1 GEOMETRY W37 ANGLE 119.608 2.000 C8P C4P C5C ! Nobs = 1 GEOMETRY W37 ANGLE 119.394 2.000 C6C C5C C4P ! Nobs = 1 GEOMETRY W37 ANGLE 120.139 2.000 C1C C1D C2D ! Nobs = 1 GEOMETRY W37 ANGLE 120.119 2.000 C1C C1D C6D ! Nobs = 1 GEOMETRY W37 ANGLE 119.742 2.000 C2D C1D C6D ! Nobs = 1 GEOMETRY W37 ANGLE 119.900 2.000 C1D C2D C3D ! Nobs = 1 GEOMETRY W37 ANGLE 120.157 2.000 C2D C3D C4D ! Nobs = 1 GEOMETRY W37 ANGLE 120.230 2.000 C3D C4D C5D ! Nobs = 1 GEOMETRY W37 ANGLE 119.909 2.000 C3D C4D BR29 ! Nobs = 1 GEOMETRY W37 ANGLE 119.861 2.000 C5D C4D BR29 ! Nobs = 1 GEOMETRY W37 ANGLE 120.116 2.000 C4D C5D C6D ! Nobs = 1 GEOMETRY W37 ANGLE 119.854 2.000 C1D C6D C5D ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY W37 TORSION 1120 2.00 C3A C2A C1A N1 ! Nobs = 1 ... Value = 119.98 GEOMETRY W37 PLANE 4 0.02 C2A C1A N1 C1B ! Torsion Nobs = 1 ... Value = 179.97 # GEOMETRY W37 TORSION 1060 2.00 C2A C1A N1 C1E ! Nobs = 1 ... Value = 66.18 GEOMETRY W37 PLANE 4 0.02 C1A N1 C1B C2B ! Torsion Nobs = 1 ... Value = 179.97 # GEOMETRY W37 TORSION -1060 2.00 C1E N1 C1B C2B ! Nobs = 1 ... Value = -66.20 GEOMETRY W37 PLANE 4 0.02 N1 C1B C2B C3B ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY W37 PLANE 4 0.02 C1B C2B C3B C4B ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY W37 PLANE 4 0.02 C2B C3B C4B C5B ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY W37 PLANE 4 0.02 C3B C4B C5B C6B ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY W37 PLANE 4 0.02 C4B C5B C6B O ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY W37 PLANE 4 0.02 C5B C6B O C6C ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY W37 PLANE 4 0.02 C6B O C6C C7C ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY W37 PLANE 4 0.02 C6B O C6C C5C ! Torsion Nobs = 1 ... Value = 179.77 GEOMETRY W37 PLANE 4 0.02 N2C C3C C4C C4P ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY W37 PLANE 4 0.02 C4C C3C N2C C1C ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY W37 PLANE 4 0.02 O C6C C7C C8C ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY W37 PLANE 4 0.02 C5C C6C C7C C8C ! Torsion Nobs = 1 ... Value = 0.25 GEOMETRY W37 PLANE 4 0.02 O C6C C5C C4P ! Torsion Nobs = 1 ... Value = 179.77 GEOMETRY W37 PLANE 4 0.02 C7C C6C C5C C4P ! Torsion Nobs = 1 ... Value = -0.47 GEOMETRY W37 PLANE 4 0.02 C3C C4C C4P C8P ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY W37 PLANE 4 0.02 C3C C4C C4P C5C ! Torsion Nobs = 1 ... Value = -179.72 GEOMETRY W37 PLANE 4 0.02 C6C C7C C8C C8P ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY W37 PLANE 4 0.02 C7C C8C C8P C1C ! Torsion Nobs = 1 ... Value = -179.94 GEOMETRY W37 PLANE 4 0.02 C7C C8C C8P C4P ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY W37 PLANE 4 0.02 C3C N2C C1C C8P ! Torsion Nobs = 1 ... Value = 0.09 GEOMETRY W37 PLANE 4 0.02 C3C N2C C1C C1D ! Torsion Nobs = 1 ... Value = -179.94 GEOMETRY W37 PLANE 4 0.02 N2C C1C C8P C8C ! Torsion Nobs = 1 ... Value = 179.91 GEOMETRY W37 PLANE 4 0.02 N2C C1C C8P C4P ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY W37 PLANE 4 0.02 C1D C1C C8P C8C ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY W37 PLANE 4 0.02 C1D C1C C8P C4P ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY W37 PLANE 4 0.02 C8C C8P C4P C4C ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY W37 PLANE 4 0.02 C8C C8P C4P C5C ! Torsion Nobs = 1 ... Value = -0.23 GEOMETRY W37 PLANE 4 0.02 C1C C8P C4P C4C ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY W37 PLANE 4 0.02 C1C C8P C4P C5C ! Torsion Nobs = 1 ... Value = 179.71 GEOMETRY W37 PLANE 4 0.02 C4C C4P C5C C6C ! Torsion Nobs = 1 ... Value = -179.83 GEOMETRY W37 PLANE 4 0.02 C8P C4P C5C C6C ! Torsion Nobs = 1 ... Value = 0.46 GEOMETRY W37 PLANE 4 0.02 C1C C1D C2D C3D ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY W37 PLANE 4 0.02 C6D C1D C2D C3D ! Torsion Nobs = 1 ... Value = 0.27 GEOMETRY W37 PLANE 4 0.02 C1C C1D C6D C5D ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY W37 PLANE 4 0.02 C2D C1D C6D C5D ! Torsion Nobs = 1 ... Value = -0.47 GEOMETRY W37 PLANE 4 0.02 C1D C2D C3D C4D ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY W37 PLANE 4 0.02 C2D C3D C4D C5D ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY W37 PLANE 4 0.02 C2D C3D C4D BR29 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY W37 PLANE 4 0.02 C3D C4D C5D C6D ! Torsion Nobs = 1 ... Value = -0.16 GEOMETRY W37 PLANE 4 0.02 BR29 C4D C5D C6D ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY W37 PLANE 4 0.02 C4D C5D C6D C1D ! Torsion Nobs = 1 ... Value = 0.42 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY W37 CHIRAL 1 1 N1 C1E C1B C1A ! Nobs = 1 ... Value = 39.11 GEOMETRY W37 TRIGONAL 0 0.02 C6C O C7C C5C ! Nobs = 1 ... Value = -0.14 GEOMETRY W37 TRIGONAL 0 0.02 C1C N2C C8P C1D ! Nobs = 1 ... Value = -0.02 GEOMETRY W37 TRIGONAL 0 0.02 C8P C8C C1C C4P ! Nobs = 1 ... Value = -0.03 GEOMETRY W37 TRIGONAL 0 0.02 C4P C4C C8P C5C ! Nobs = 1 ... Value = 0.16 GEOMETRY W37 TRIGONAL 0 0.02 C1D C1C C2D C6D ! Nobs = 1 ... Value = -0.16 GEOMETRY W37 TRIGONAL 0 0.02 C4D C3D C5D BR29 ! Nobs = 1 ... Value = 0.02 !