! Filename = wsk_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:40:35 2008 for A. Nonymous ! Auto-generated by XPLO2D from file wsk_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 WSK BOND 1.387 0.020 C0 C1 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C0 C1 GEOMETRY WSK BOND 1.379 0.020 C0 C5 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C0 C5 GEOMETRY WSK BOND 1.892 0.020 C0 BR2 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C0 BR2 GEOMETRY WSK BOND 1.384 0.020 N0 C3 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 N0 C3 GEOMETRY WSK BOND 1.384 0.020 N0 C7 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 N0 C7 GEOMETRY WSK BOND 1.465 0.020 N0 C12 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 N0 C12 GEOMETRY WSK BOND 1.429 0.020 O0 C13 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 O0 C13 GEOMETRY WSK BOND 1.378 0.020 C1 C2 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C1 C2 GEOMETRY WSK BOND 1.469 0.020 N1 C14 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 N1 C14 GEOMETRY WSK BOND 1.469 0.020 N1 C15 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 N1 C15 GEOMETRY WSK BOND 1.469 0.020 N1 C16 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 N1 C16 GEOMETRY WSK BOND 1.391 0.020 C2 C3 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C2 C3 GEOMETRY WSK BOND 1.403 0.020 C3 C4 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C3 C4 GEOMETRY WSK BOND 1.392 0.020 C4 C5 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C4 C5 GEOMETRY WSK BOND 1.475 0.020 C4 C6 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C4 C6 GEOMETRY WSK BOND 1.402 0.020 C6 C7 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C6 C7 GEOMETRY WSK BOND 1.393 0.020 C6 C11 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C6 C11 GEOMETRY WSK BOND 1.391 0.020 C7 C8 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C7 C8 GEOMETRY WSK BOND 1.378 0.020 C8 C9 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C8 C9 GEOMETRY WSK BOND 1.387 0.020 C9 C10 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C9 C10 GEOMETRY WSK BOND 1.380 0.020 C10 C11 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C10 C11 GEOMETRY WSK BOND 1.890 0.020 C10 BR1 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C10 BR1 GEOMETRY WSK BOND 1.530 0.020 C12 C13 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C12 C13 GEOMETRY WSK BOND 1.530 0.020 C13 C14 ! Nobs = 1 GEOMETRY WSK BCORREL 0.000 10.000 C13 C14 ! ! ANGLE restraints ! GEOMETRY WSK ANGLE 120.227 2.000 C1 C0 C5 ! Nobs = 1 GEOMETRY WSK ANGLE 119.877 2.000 C1 C0 BR2 ! Nobs = 1 GEOMETRY WSK ANGLE 119.896 2.000 C5 C0 BR2 ! Nobs = 1 GEOMETRY WSK ANGLE 110.264 2.000 C3 N0 C7 ! Nobs = 1 GEOMETRY WSK ANGLE 124.819 2.000 C3 N0 C12 ! Nobs = 1 GEOMETRY WSK ANGLE 124.917 2.000 C7 N0 C12 ! Nobs = 1 GEOMETRY WSK ANGLE 120.597 2.000 C0 C1 C2 ! Nobs = 1 GEOMETRY WSK ANGLE 106.704 2.000 C14 N1 C15 ! Nobs = 1 GEOMETRY WSK ANGLE 106.653 2.000 C14 N1 C16 ! Nobs = 1 GEOMETRY WSK ANGLE 106.653 2.000 C15 N1 C16 ! Nobs = 1 GEOMETRY WSK ANGLE 120.018 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY WSK ANGLE 132.327 2.000 N0 C3 C2 ! Nobs = 1 GEOMETRY WSK ANGLE 108.359 2.000 N0 C3 C4 ! Nobs = 1 GEOMETRY WSK ANGLE 119.315 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY WSK ANGLE 120.083 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY WSK ANGLE 106.450 2.000 C3 C4 C6 ! Nobs = 1 GEOMETRY WSK ANGLE 133.467 2.000 C5 C4 C6 ! Nobs = 1 GEOMETRY WSK ANGLE 119.760 2.000 C0 C5 C4 ! Nobs = 1 GEOMETRY WSK ANGLE 106.546 2.000 C4 C6 C7 ! Nobs = 1 GEOMETRY WSK ANGLE 133.392 2.000 C4 C6 C11 ! Nobs = 1 GEOMETRY WSK ANGLE 120.062 2.000 C7 C6 C11 ! Nobs = 1 GEOMETRY WSK ANGLE 108.380 2.000 N0 C7 C6 ! Nobs = 1 GEOMETRY WSK ANGLE 132.276 2.000 N0 C7 C8 ! Nobs = 1 GEOMETRY WSK ANGLE 119.341 2.000 C6 C7 C8 ! Nobs = 1 GEOMETRY WSK ANGLE 120.061 2.000 C7 C8 C9 ! Nobs = 1 GEOMETRY WSK ANGLE 120.583 2.000 C8 C9 C10 ! Nobs = 1 GEOMETRY WSK ANGLE 120.163 2.000 C9 C10 C11 ! Nobs = 1 GEOMETRY WSK ANGLE 119.915 2.000 C9 C10 BR1 ! Nobs = 1 GEOMETRY WSK ANGLE 119.922 2.000 C11 C10 BR1 ! Nobs = 1 GEOMETRY WSK ANGLE 119.788 2.000 C6 C11 C10 ! Nobs = 1 GEOMETRY WSK ANGLE 109.477 2.000 N0 C12 C13 ! Nobs = 1 GEOMETRY WSK ANGLE 109.461 2.000 O0 C13 C12 ! Nobs = 1 GEOMETRY WSK ANGLE 109.488 2.000 O0 C13 C14 ! Nobs = 1 GEOMETRY WSK ANGLE 109.488 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY WSK ANGLE 109.479 2.000 N1 C14 C13 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY WSK PLANE 4 0.02 C5 C0 C1 C2 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY WSK PLANE 4 0.02 BR2 C0 C1 C2 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY WSK PLANE 4 0.02 C1 C0 C5 C4 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY WSK PLANE 4 0.02 BR2 C0 C5 C4 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY WSK PLANE 4 0.02 C7 N0 C3 C2 ! Torsion Nobs = 1 ... Value = -179.78 GEOMETRY WSK PLANE 4 0.02 C7 N0 C3 C4 ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY WSK PLANE 4 0.02 C12 N0 C3 C2 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY WSK PLANE 4 0.02 C12 N0 C3 C4 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY WSK PLANE 4 0.02 C3 N0 C7 C6 ! Torsion Nobs = 1 ... Value = -0.36 GEOMETRY WSK PLANE 4 0.02 C3 N0 C7 C8 ! Torsion Nobs = 1 ... Value = -179.71 GEOMETRY WSK PLANE 4 0.02 C12 N0 C7 C6 ! Torsion Nobs = 1 ... Value = 179.88 GEOMETRY WSK PLANE 4 0.02 C12 N0 C7 C8 ! Torsion Nobs = 1 ... Value = 0.54 # GEOMETRY WSK TORSION 1090 2.00 C3 N0 C12 C13 ! Nobs = 1 ... Value = 90.01 # GEOMETRY WSK TORSION -1090 2.00 C7 N0 C12 C13 ! Nobs = 1 ... Value = -90.27 GEOMETRY WSK PLANE 4 0.02 C0 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY WSK PLANE 4 0.02 C15 N1 C14 C13 ! Torsion Nobs = 1 ... Value = 170.03 GEOMETRY WSK PLANE 4 0.02 C1 C2 C3 N0 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY WSK PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY WSK PLANE 4 0.02 N0 C3 C4 C5 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY WSK PLANE 4 0.02 N0 C3 C4 C6 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY WSK PLANE 4 0.02 C2 C3 C4 C5 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY WSK PLANE 4 0.02 C2 C3 C4 C6 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY WSK PLANE 4 0.02 C3 C4 C5 C0 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY WSK PLANE 4 0.02 C6 C4 C5 C0 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY WSK PLANE 4 0.02 C3 C4 C6 C7 ! Torsion Nobs = 1 ... Value = -0.19 GEOMETRY WSK PLANE 4 0.02 C3 C4 C6 C11 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY WSK PLANE 4 0.02 C5 C4 C6 C7 ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY WSK PLANE 4 0.02 C5 C4 C6 C11 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY WSK PLANE 4 0.02 C4 C6 C7 N0 ! Torsion Nobs = 1 ... Value = 0.34 GEOMETRY WSK PLANE 4 0.02 C4 C6 C7 C8 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY WSK PLANE 4 0.02 C11 C6 C7 N0 ! Torsion Nobs = 1 ... Value = -179.81 GEOMETRY WSK PLANE 4 0.02 C11 C6 C7 C8 ! Torsion Nobs = 1 ... Value = -0.36 GEOMETRY WSK PLANE 4 0.02 C4 C6 C11 C10 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY WSK PLANE 4 0.02 C7 C6 C11 C10 ! Torsion Nobs = 1 ... Value = 0.20 GEOMETRY WSK PLANE 4 0.02 N0 C7 C8 C9 ! Torsion Nobs = 1 ... Value = 179.66 GEOMETRY WSK PLANE 4 0.02 C6 C7 C8 C9 ! Torsion Nobs = 1 ... Value = 0.38 GEOMETRY WSK PLANE 4 0.02 C7 C8 C9 C10 ! Torsion Nobs = 1 ... Value = -0.23 GEOMETRY WSK PLANE 4 0.02 C8 C9 C10 C11 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY WSK PLANE 4 0.02 C8 C9 C10 BR1 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY WSK PLANE 4 0.02 C9 C10 C11 C6 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY WSK PLANE 4 0.02 BR1 C10 C11 C6 ! Torsion Nobs = 1 ... Value = -179.98 # GEOMETRY WSK TORSION 1060 2.00 N0 C12 C13 O0 ! Nobs = 1 ... Value = 64.95 GEOMETRY WSK PLANE 4 0.02 N0 C12 C13 C14 ! Torsion Nobs = 1 ... Value = -175.02 # GEOMETRY WSK TORSION -1060 2.00 O0 C13 C14 N1 ! Nobs = 1 ... Value = -59.95 GEOMETRY WSK PLANE 4 0.02 C12 C13 C14 N1 ! Torsion Nobs = 1 ... Value = -179.96 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY WSK TRIGONAL 0 0.02 C0 C1 C5 BR2 ! Nobs = 1 ... Value = 0.05 GEOMETRY WSK TRIGONAL 0 0.02 N0 C3 C7 C12 ! Nobs = 1 ... Value = -0.13 GEOMETRY WSK CHIRAL 1 1 N1 C14 C15 C16 ! Nobs = 1 ... Value = 39.17 GEOMETRY WSK TRIGONAL 0 0.02 C3 N0 C2 C4 ! Nobs = 1 ... Value = 0.01 GEOMETRY WSK TRIGONAL 0 0.02 C4 C3 C5 C6 ! Nobs = 1 ... Value = 0.00 GEOMETRY WSK TRIGONAL 0 0.02 C6 C4 C7 C11 ! Nobs = 1 ... Value = 0.08 GEOMETRY WSK TRIGONAL 0 0.02 C7 N0 C6 C8 ! Nobs = 1 ... Value = 0.31 GEOMETRY WSK TRIGONAL 0 0.02 C10 C9 C11 BR1 ! Nobs = 1 ... Value = -0.05 GEOMETRY WSK CHIRAL 1 1 C13 C14 C12 O0 ! Nobs = 1 ... Value = 35.71 !