! Filename = wai_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:22:45 2008 for A. Nonymous ! Auto-generated by XPLO2D from file wai_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 WAI BOND 1.394 0.020 C1 C2 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C1 C2 GEOMETRY WAI BOND 1.399 0.020 C1 C6 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C1 C6 GEOMETRY WAI BOND 1.483 0.020 C1 C7 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C1 C7 GEOMETRY WAI BOND 1.390 0.020 C2 C3 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C2 C3 GEOMETRY WAI BOND 1.324 0.020 C3 N4 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C3 N4 GEOMETRY WAI BOND 1.390 0.020 C3 N34 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C3 N34 GEOMETRY WAI BOND 1.320 0.020 N4 C5 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 N4 C5 GEOMETRY WAI BOND 1.379 0.020 C5 C6 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C5 C6 GEOMETRY WAI BOND 1.396 0.020 C7 C8 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C7 C8 GEOMETRY WAI BOND 1.331 0.020 C7 N12 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C7 N12 GEOMETRY WAI BOND 1.384 0.020 C8 C9 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C8 C9 GEOMETRY WAI BOND 1.322 0.020 C9 N10 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C9 N10 GEOMETRY WAI BOND 1.326 0.020 N10 C11 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 N10 C11 GEOMETRY WAI BOND 1.323 0.020 C11 N12 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C11 N12 GEOMETRY WAI BOND 1.384 0.020 C11 N13 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C11 N13 GEOMETRY WAI BOND 1.398 0.020 N13 C14 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 N13 C14 GEOMETRY WAI BOND 1.389 0.020 C14 C15 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C14 C15 GEOMETRY WAI BOND 1.388 0.020 C14 C19 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C14 C19 GEOMETRY WAI BOND 1.382 0.020 C15 C16 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C15 C16 GEOMETRY WAI BOND 1.384 0.020 C16 C17 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C16 C17 GEOMETRY WAI BOND 1.736 0.020 C16 CL24 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C16 CL24 GEOMETRY WAI BOND 1.383 0.020 C17 C18 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C17 C18 GEOMETRY WAI BOND 1.507 0.020 C17 C20 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C17 C20 GEOMETRY WAI BOND 1.381 0.020 C18 C19 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C18 C19 GEOMETRY WAI BOND 1.467 0.020 N34 C35 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 N34 C35 GEOMETRY WAI BOND 1.468 0.020 N34 C39 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 N34 C39 GEOMETRY WAI BOND 1.529 0.020 C35 C36 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C35 C36 GEOMETRY WAI BOND 1.468 0.020 C36 N37 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C36 N37 GEOMETRY WAI BOND 1.468 0.020 N37 C38 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 N37 C38 GEOMETRY WAI BOND 1.469 0.020 N37 C48 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 N37 C48 GEOMETRY WAI BOND 1.529 0.020 C38 C39 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C38 C39 GEOMETRY WAI BOND 1.529 0.020 C48 C49 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C48 C49 GEOMETRY WAI BOND 1.468 0.020 C49 N52 ! Nobs = 1 GEOMETRY WAI BCORREL 0.000 10.000 C49 N52 ! ! ANGLE restraints ! GEOMETRY WAI ANGLE 118.257 2.000 C2 C1 C6 ! Nobs = 1 GEOMETRY WAI ANGLE 120.857 2.000 C2 C1 C7 ! Nobs = 1 GEOMETRY WAI ANGLE 120.885 2.000 C6 C1 C7 ! Nobs = 1 GEOMETRY WAI ANGLE 118.996 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY WAI ANGLE 120.673 2.000 C2 C3 N4 ! Nobs = 1 GEOMETRY WAI ANGLE 119.689 2.000 C2 C3 N34 ! Nobs = 1 GEOMETRY WAI ANGLE 119.638 2.000 N4 C3 N34 ! Nobs = 1 GEOMETRY WAI ANGLE 121.914 2.000 C3 N4 C5 ! Nobs = 1 GEOMETRY WAI ANGLE 120.985 2.000 N4 C5 C6 ! Nobs = 1 GEOMETRY WAI ANGLE 119.173 2.000 C1 C6 C5 ! Nobs = 1 GEOMETRY WAI ANGLE 120.496 2.000 C1 C7 C8 ! Nobs = 1 GEOMETRY WAI ANGLE 120.562 2.000 C1 C7 N12 ! Nobs = 1 GEOMETRY WAI ANGLE 118.942 2.000 C8 C7 N12 ! Nobs = 1 GEOMETRY WAI ANGLE 118.431 2.000 C7 C8 C9 ! Nobs = 1 GEOMETRY WAI ANGLE 119.318 2.000 C8 C9 N10 ! Nobs = 1 GEOMETRY WAI ANGLE 120.979 2.000 C9 N10 C11 ! Nobs = 1 GEOMETRY WAI ANGLE 121.635 2.000 N10 C11 N12 ! Nobs = 1 GEOMETRY WAI ANGLE 119.139 2.000 N10 C11 N13 ! Nobs = 1 GEOMETRY WAI ANGLE 119.226 2.000 N12 C11 N13 ! Nobs = 1 GEOMETRY WAI ANGLE 120.693 2.000 C7 N12 C11 ! Nobs = 1 GEOMETRY WAI ANGLE 120.044 2.000 C11 N13 C14 ! Nobs = 1 GEOMETRY WAI ANGLE 120.081 2.000 N13 C14 C15 ! Nobs = 1 GEOMETRY WAI ANGLE 120.079 2.000 N13 C14 C19 ! Nobs = 1 GEOMETRY WAI ANGLE 119.841 2.000 C15 C14 C19 ! Nobs = 1 GEOMETRY WAI ANGLE 119.942 2.000 C14 C15 C16 ! Nobs = 1 GEOMETRY WAI ANGLE 120.061 2.000 C15 C16 C17 ! Nobs = 1 GEOMETRY WAI ANGLE 120.023 2.000 C15 C16 CL24 ! Nobs = 1 GEOMETRY WAI ANGLE 119.914 2.000 C17 C16 CL24 ! Nobs = 1 GEOMETRY WAI ANGLE 120.107 2.000 C16 C17 C18 ! Nobs = 1 GEOMETRY WAI ANGLE 119.955 2.000 C16 C17 C20 ! Nobs = 1 GEOMETRY WAI ANGLE 119.937 2.000 C18 C17 C20 ! Nobs = 1 GEOMETRY WAI ANGLE 120.089 2.000 C17 C18 C19 ! Nobs = 1 GEOMETRY WAI ANGLE 119.957 2.000 C14 C19 C18 ! Nobs = 1 GEOMETRY WAI ANGLE 106.676 2.000 C3 N34 C35 ! Nobs = 1 GEOMETRY WAI ANGLE 106.689 2.000 C3 N34 C39 ! Nobs = 1 GEOMETRY WAI ANGLE 106.897 2.000 C35 N34 C39 ! Nobs = 1 GEOMETRY WAI ANGLE 109.635 2.000 N34 C35 C36 ! Nobs = 1 GEOMETRY WAI ANGLE 109.651 2.000 C35 C36 N37 ! Nobs = 1 GEOMETRY WAI ANGLE 106.864 2.000 C36 N37 C38 ! Nobs = 1 GEOMETRY WAI ANGLE 106.680 2.000 C36 N37 C48 ! Nobs = 1 GEOMETRY WAI ANGLE 106.698 2.000 C38 N37 C48 ! Nobs = 1 GEOMETRY WAI ANGLE 109.619 2.000 N37 C38 C39 ! Nobs = 1 GEOMETRY WAI ANGLE 109.650 2.000 N34 C39 C38 ! Nobs = 1 GEOMETRY WAI ANGLE 109.547 2.000 N37 C48 C49 ! Nobs = 1 GEOMETRY WAI ANGLE 109.549 2.000 C48 C49 N52 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY WAI PLANE 4 0.02 C6 C1 C2 C3 ! Torsion Nobs = 1 ... Value = -0.44 GEOMETRY WAI PLANE 4 0.02 C7 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY WAI PLANE 4 0.02 C2 C1 C6 C5 ! Torsion Nobs = 1 ... Value = 0.20 GEOMETRY WAI PLANE 4 0.02 C7 C1 C6 C5 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY WAI PLANE 4 0.02 C1 C2 C3 N4 ! Torsion Nobs = 1 ... Value = 0.47 GEOMETRY WAI PLANE 4 0.02 C1 C2 C3 N34 ! Torsion Nobs = 1 ... Value = -179.81 GEOMETRY WAI PLANE 4 0.02 C2 C3 N4 C5 ! Torsion Nobs = 1 ... Value = -0.24 GEOMETRY WAI PLANE 4 0.02 N34 C3 N4 C5 ! Torsion Nobs = 1 ... Value = -179.96 # GEOMETRY WAI TORSION 1060 2.00 C2 C3 N34 C35 ! Nobs = 1 ... Value = 66.27 GEOMETRY WAI PLANE 4 0.02 C2 C3 N34 C39 ! Torsion Nobs = 1 ... Value = -179.74 # GEOMETRY WAI TORSION -1120 2.00 N4 C3 N34 C35 ! Nobs = 1 ... Value = -114.00 GEOMETRY WAI PLANE 4 0.02 N4 C3 N34 C39 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY WAI PLANE 4 0.02 C3 N4 C5 C6 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY WAI PLANE 4 0.02 N4 C5 C6 C1 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY WAI PLANE 4 0.02 C1 C7 C8 C9 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY WAI PLANE 4 0.02 N12 C7 C8 C9 ! Torsion Nobs = 1 ... Value = -0.23 GEOMETRY WAI PLANE 4 0.02 C1 C7 N12 C11 ! Torsion Nobs = 1 ... Value = -179.80 GEOMETRY WAI PLANE 4 0.02 C8 C7 N12 C11 ! Torsion Nobs = 1 ... Value = 0.45 GEOMETRY WAI PLANE 4 0.02 C7 C8 C9 N10 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY WAI PLANE 4 0.02 C8 C9 N10 C11 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY WAI PLANE 4 0.02 C9 N10 C11 N12 ! Torsion Nobs = 1 ... Value = 0.20 GEOMETRY WAI PLANE 4 0.02 C9 N10 C11 N13 ! Torsion Nobs = 1 ... Value = 179.94 GEOMETRY WAI PLANE 4 0.02 N10 C11 N12 C7 ! Torsion Nobs = 1 ... Value = -0.45 GEOMETRY WAI PLANE 4 0.02 N13 C11 N12 C7 ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY WAI PLANE 4 0.02 N10 C11 N13 C14 ! Torsion Nobs = 1 ... Value = 5.56 GEOMETRY WAI PLANE 4 0.02 N12 C11 N13 C14 ! Torsion Nobs = 1 ... Value = -174.70 GEOMETRY WAI PLANE 4 0.02 N13 C14 C15 C16 ! Torsion Nobs = 1 ... Value = 179.70 GEOMETRY WAI PLANE 4 0.02 C19 C14 C15 C16 ! Torsion Nobs = 1 ... Value = -0.30 GEOMETRY WAI PLANE 4 0.02 N13 C14 C19 C18 ! Torsion Nobs = 1 ... Value = -179.92 GEOMETRY WAI PLANE 4 0.02 C15 C14 C19 C18 ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY WAI PLANE 4 0.02 C14 C15 C16 C17 ! Torsion Nobs = 1 ... Value = 0.53 GEOMETRY WAI PLANE 4 0.02 C14 C15 C16 CL24 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY WAI PLANE 4 0.02 C15 C16 C17 C18 ! Torsion Nobs = 1 ... Value = -0.54 GEOMETRY WAI PLANE 4 0.02 C15 C16 C17 C20 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY WAI PLANE 4 0.02 CL24 C16 C17 C18 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY WAI PLANE 4 0.02 CL24 C16 C17 C20 ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY WAI PLANE 4 0.02 C16 C17 C18 C19 ! Torsion Nobs = 1 ... Value = 0.31 GEOMETRY WAI PLANE 4 0.02 C20 C17 C18 C19 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY WAI PLANE 4 0.02 C17 C18 C19 C14 ! Torsion Nobs = 1 ... Value = -0.08 GEOMETRY WAI PLANE 4 0.02 C3 N34 C35 C36 ! Torsion Nobs = 1 ... Value = 175.06 # GEOMETRY WAI TORSION 1060 2.00 C39 N34 C35 C36 ! Nobs = 1 ... Value = 61.21 GEOMETRY WAI PLANE 4 0.02 C3 N34 C39 C38 ! Torsion Nobs = 1 ... Value = -175.06 # GEOMETRY WAI TORSION -1060 2.00 C35 N34 C39 C38 ! Nobs = 1 ... Value = -61.22 # GEOMETRY WAI TORSION -1060 2.00 N34 C35 C36 N37 ! Nobs = 1 ... Value = -62.97 # GEOMETRY WAI TORSION 1060 2.00 C35 C36 N37 C38 ! Nobs = 1 ... Value = 61.26 GEOMETRY WAI PLANE 4 0.02 C35 C36 N37 C48 ! Torsion Nobs = 1 ... Value = 175.11 # GEOMETRY WAI TORSION -1060 2.00 C36 N37 C38 C39 ! Nobs = 1 ... Value = -61.24 GEOMETRY WAI PLANE 4 0.02 C48 N37 C38 C39 ! Torsion Nobs = 1 ... Value = -175.07 # GEOMETRY WAI TORSION 1060 2.00 C36 N37 C48 C49 ! Nobs = 1 ... Value = 66.03 GEOMETRY WAI PLANE 4 0.02 C38 N37 C48 C49 ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY WAI TORSION 1060 2.00 N37 C38 C39 N34 ! Nobs = 1 ... Value = 62.94 GEOMETRY WAI PLANE 4 0.02 N37 C48 C49 N52 ! Torsion Nobs = 1 ... Value = -179.97 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY WAI TRIGONAL 0 0.02 C1 C2 C6 C7 ! Nobs = 1 ... Value = 0.13 GEOMETRY WAI TRIGONAL 0 0.02 C3 C2 N4 N34 ! Nobs = 1 ... Value = -0.16 GEOMETRY WAI TRIGONAL 0 0.02 C7 C1 C8 N12 ! Nobs = 1 ... Value = 0.15 GEOMETRY WAI TRIGONAL 0 0.02 C11 N10 N12 N13 ! Nobs = 1 ... Value = -0.15 GEOMETRY WAI TRIGONAL 0 0.02 C14 N13 C15 C19 ! Nobs = 1 ... Value = 0.00 GEOMETRY WAI TRIGONAL 0 0.02 C16 C15 C17 CL24 ! Nobs = 1 ... Value = -0.31 GEOMETRY WAI TRIGONAL 0 0.02 C17 C16 C18 C20 ! Nobs = 1 ... Value = 0.16 GEOMETRY WAI CHIRAL 1 1 N34 C3 C35 C39 ! Nobs = 1 ... Value = 39.43 GEOMETRY WAI CHIRAL 1 1 N37 C36 C38 C48 ! Nobs = 1 ... Value = 39.12 !