! Filename = r13_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:39:15 2008 for A. Nonymous ! Auto-generated by XPLO2D from file r13_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 R13 BOND 1.527 0.020 C1 C2 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C1 C2 GEOMETRY R13 BOND 1.507 0.020 C1 C10 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C1 C10 GEOMETRY R13 BOND 1.529 0.020 C1 C20 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C1 C20 GEOMETRY R13 BOND 1.529 0.020 C1 C21 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C1 C21 GEOMETRY R13 BOND 1.533 0.020 C2 C3 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C2 C3 GEOMETRY R13 BOND 1.526 0.020 C3 C4 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C3 C4 GEOMETRY R13 BOND 1.507 0.020 C4 C5 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C4 C5 GEOMETRY R13 BOND 1.530 0.020 C4 C18 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C4 C18 GEOMETRY R13 BOND 1.529 0.020 C4 C19 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C4 C19 GEOMETRY R13 BOND 1.392 0.020 C5 C6 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C5 C6 GEOMETRY R13 BOND 1.378 0.020 C5 C10 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C5 C10 GEOMETRY R13 BOND 1.374 0.020 C6 C7 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C6 C7 GEOMETRY R13 BOND 1.399 0.020 C7 C8 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C7 C8 GEOMETRY R13 BOND 1.396 0.020 C8 C9 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C8 C9 GEOMETRY R13 BOND 1.469 0.020 C8 C11 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C8 C11 GEOMETRY R13 BOND 1.385 0.020 C9 C10 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C9 C10 GEOMETRY R13 BOND 1.354 0.020 C11 C12 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C11 C12 GEOMETRY R13 BOND 1.508 0.020 C11 C22 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C11 C22 GEOMETRY R13 BOND 1.409 0.020 C12 C13 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C12 C13 GEOMETRY R13 BOND 1.360 0.020 C13 C14 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C13 C14 GEOMETRY R13 BOND 1.406 0.020 C14 C15 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C14 C15 GEOMETRY R13 BOND 1.361 0.020 C15 C16 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C15 C16 GEOMETRY R13 BOND 1.507 0.020 C15 C23 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C15 C23 GEOMETRY R13 BOND 1.411 0.020 C16 C17 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C16 C17 GEOMETRY R13 BOND 1.216 0.020 C17 O1 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C17 O1 GEOMETRY R13 BOND 1.350 0.020 C17 O2 ! Nobs = 1 GEOMETRY R13 BCORREL 0.000 10.000 C17 O2 ! ! ANGLE restraints ! GEOMETRY R13 ANGLE 110.631 2.000 C2 C1 C10 ! Nobs = 1 GEOMETRY R13 ANGLE 109.238 2.000 C2 C1 C20 ! Nobs = 1 GEOMETRY R13 ANGLE 109.258 2.000 C2 C1 C21 ! Nobs = 1 GEOMETRY R13 ANGLE 109.221 2.000 C10 C1 C20 ! Nobs = 1 GEOMETRY R13 ANGLE 109.207 2.000 C10 C1 C21 ! Nobs = 1 GEOMETRY R13 ANGLE 109.265 2.000 C20 C1 C21 ! Nobs = 1 GEOMETRY R13 ANGLE 108.347 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY R13 ANGLE 108.404 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY R13 ANGLE 110.631 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY R13 ANGLE 109.281 2.000 C3 C4 C18 ! Nobs = 1 GEOMETRY R13 ANGLE 109.230 2.000 C3 C4 C19 ! Nobs = 1 GEOMETRY R13 ANGLE 109.205 2.000 C5 C4 C18 ! Nobs = 1 GEOMETRY R13 ANGLE 109.284 2.000 C5 C4 C19 ! Nobs = 1 GEOMETRY R13 ANGLE 109.189 2.000 C18 C4 C19 ! Nobs = 1 GEOMETRY R13 ANGLE 117.570 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY R13 ANGLE 122.484 2.000 C4 C5 C10 ! Nobs = 1 GEOMETRY R13 ANGLE 119.945 2.000 C6 C5 C10 ! Nobs = 1 GEOMETRY R13 ANGLE 120.783 2.000 C5 C6 C7 ! Nobs = 1 GEOMETRY R13 ANGLE 119.624 2.000 C6 C7 C8 ! Nobs = 1 GEOMETRY R13 ANGLE 119.353 2.000 C7 C8 C9 ! Nobs = 1 GEOMETRY R13 ANGLE 120.313 2.000 C7 C8 C11 ! Nobs = 1 GEOMETRY R13 ANGLE 120.333 2.000 C9 C8 C11 ! Nobs = 1 GEOMETRY R13 ANGLE 120.410 2.000 C8 C9 C10 ! Nobs = 1 GEOMETRY R13 ANGLE 122.496 2.000 C1 C10 C5 ! Nobs = 1 GEOMETRY R13 ANGLE 117.619 2.000 C1 C10 C9 ! Nobs = 1 GEOMETRY R13 ANGLE 119.883 2.000 C5 C10 C9 ! Nobs = 1 GEOMETRY R13 ANGLE 120.029 2.000 C8 C11 C12 ! Nobs = 1 GEOMETRY R13 ANGLE 119.990 2.000 C8 C11 C22 ! Nobs = 1 GEOMETRY R13 ANGLE 119.981 2.000 C12 C11 C22 ! Nobs = 1 GEOMETRY R13 ANGLE 120.042 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY R13 ANGLE 120.073 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY R13 ANGLE 120.103 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY R13 ANGLE 120.059 2.000 C14 C15 C16 ! Nobs = 1 GEOMETRY R13 ANGLE 119.955 2.000 C14 C15 C23 ! Nobs = 1 GEOMETRY R13 ANGLE 119.987 2.000 C16 C15 C23 ! Nobs = 1 GEOMETRY R13 ANGLE 119.995 2.000 C15 C16 C17 ! Nobs = 1 GEOMETRY R13 ANGLE 120.038 2.000 C16 C17 O1 ! Nobs = 1 GEOMETRY R13 ANGLE 119.997 2.000 C16 C17 O2 ! Nobs = 1 GEOMETRY R13 ANGLE 119.966 2.000 O1 C17 O2 ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY R13 TORSION 1060 2.00 C10 C1 C2 C3 ! Nobs = 1 ... Value = 51.22 # GEOMETRY R13 TORSION -1060 2.00 C20 C1 C2 C3 ! Nobs = 1 ... Value = -69.04 GEOMETRY R13 PLANE 4 0.02 C21 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 171.48 # GEOMETRY R13 TORSION -1060 2.00 C1 C2 C3 C4 ! Nobs = 1 ... Value = -69.90 # GEOMETRY R13 TORSION 1060 2.00 C2 C3 C4 C5 ! Nobs = 1 ... Value = 51.20 # GEOMETRY R13 TORSION -1060 2.00 C2 C3 C4 C18 ! Nobs = 1 ... Value = -69.07 GEOMETRY R13 PLANE 4 0.02 C2 C3 C4 C19 ! Torsion Nobs = 1 ... Value = 171.53 GEOMETRY R13 PLANE 4 0.02 C4 C5 C6 C7 ! Torsion Nobs = 1 ... Value = 179.34 GEOMETRY R13 PLANE 4 0.02 C10 C5 C6 C7 ! Torsion Nobs = 1 ... Value = -0.36 GEOMETRY R13 PLANE 4 0.02 C4 C5 C10 C1 ! Torsion Nobs = 1 ... Value = 1.06 GEOMETRY R13 PLANE 4 0.02 C4 C5 C10 C9 ! Torsion Nobs = 1 ... Value = -179.41 GEOMETRY R13 PLANE 4 0.02 C6 C5 C10 C1 ! Torsion Nobs = 1 ... Value = -179.26 GEOMETRY R13 PLANE 4 0.02 C6 C5 C10 C9 ! Torsion Nobs = 1 ... Value = 0.27 GEOMETRY R13 PLANE 4 0.02 C5 C6 C7 C8 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY R13 PLANE 4 0.02 C6 C7 C8 C9 ! Torsion Nobs = 1 ... Value = 0.41 GEOMETRY R13 PLANE 4 0.02 C6 C7 C8 C11 ! Torsion Nobs = 1 ... Value = -179.89 GEOMETRY R13 PLANE 4 0.02 C7 C8 C9 C10 ! Torsion Nobs = 1 ... Value = -0.50 GEOMETRY R13 PLANE 4 0.02 C11 C8 C9 C10 ! Torsion Nobs = 1 ... Value = 179.80 # GEOMETRY R13 TORSION 1060 2.00 C7 C8 C11 C12 ! Nobs = 1 ... Value = 60.05 # GEOMETRY R13 TORSION -1120 2.00 C7 C8 C11 C22 ! Nobs = 1 ... Value = -119.98 # GEOMETRY R13 TORSION -1120 2.00 C9 C8 C11 C12 ! Nobs = 1 ... Value = -120.25 # GEOMETRY R13 TORSION 1060 2.00 C9 C8 C11 C22 ! Nobs = 1 ... Value = 59.72 GEOMETRY R13 PLANE 4 0.02 C8 C9 C10 C1 ! Torsion Nobs = 1 ... Value = 179.71 GEOMETRY R13 PLANE 4 0.02 C8 C9 C10 C5 ! Torsion Nobs = 1 ... Value = 0.16 GEOMETRY R13 PLANE 4 0.02 C8 C11 C12 C13 ! Torsion Nobs = 1 ... Value = 174.18 GEOMETRY R13 PLANE 4 0.02 C22 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -5.78 GEOMETRY R13 PLANE 4 0.02 C11 C12 C13 C14 ! Torsion Nobs = 1 ... Value = -174.50 GEOMETRY R13 PLANE 4 0.02 C12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY R13 PLANE 4 0.02 C13 C14 C15 C16 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY R13 PLANE 4 0.02 C13 C14 C15 C23 ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY R13 PLANE 4 0.02 C15 C16 C17 O1 ! Torsion Nobs = 1 ... Value = 6.73 GEOMETRY R13 PLANE 4 0.02 C15 C16 C17 O2 ! Torsion Nobs = 1 ... Value = -173.29 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY R13 CHIRAL 1 1 C1 C20 C10 C2 ! Nobs = 1 ... Value = 35.50 GEOMETRY R13 CHIRAL 1 1 C4 C18 C5 C3 ! Nobs = 1 ... Value = 35.49 GEOMETRY R13 TRIGONAL 0 0.02 C5 C4 C6 C10 ! Nobs = 1 ... Value = -0.17 GEOMETRY R13 TRIGONAL 0 0.02 C8 C7 C9 C11 ! Nobs = 1 ... Value = -0.18 GEOMETRY R13 TRIGONAL 0 0.02 C10 C1 C5 C9 ! Nobs = 1 ... Value = 0.27 GEOMETRY R13 TRIGONAL 0 0.02 C11 C8 C12 C22 ! Nobs = 1 ... Value = -0.02 GEOMETRY R13 TRIGONAL 0 0.02 C15 C14 C16 C23 ! Nobs = 1 ... Value = -0.07 GEOMETRY R13 TRIGONAL 0 0.02 C17 C16 O1 O2 ! Nobs = 1 ... Value = -0.01 !