! Filename = u73_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 05:46:49 2008 for A. Nonymous ! Auto-generated by XPLO2D from file u73_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 U73 BOND 1.216 0.020 O11 C10 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 O11 C10 GEOMETRY U73 BOND 1.325 0.020 C10 N9 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C10 N9 GEOMETRY U73 BOND 1.507 0.020 C10 C12 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C10 C12 GEOMETRY U73 BOND 1.335 0.020 N9 C3 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 N9 C3 GEOMETRY U73 BOND 1.363 0.020 C3 N4 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C3 N4 GEOMETRY U73 BOND 1.734 0.020 C3 S2 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C3 S2 GEOMETRY U73 BOND 1.358 0.020 N4 C5 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 N4 C5 GEOMETRY U73 BOND 1.337 0.020 C5 C1 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C5 C1 GEOMETRY U73 BOND 1.784 0.020 S2 C1 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 S2 C1 GEOMETRY U73 BOND 1.506 0.020 C1 C6 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C1 C6 GEOMETRY U73 BOND 1.529 0.020 C6 C8 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C6 C8 GEOMETRY U73 BOND 1.530 0.020 C6 C7 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C6 C7 GEOMETRY U73 BOND 1.507 0.020 C12 C13 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C12 C13 GEOMETRY U73 BOND 1.387 0.020 C13 C14 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C13 C14 GEOMETRY U73 BOND 1.380 0.020 C13 C18 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C13 C18 GEOMETRY U73 BOND 1.386 0.020 C14 C15 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C14 C15 GEOMETRY U73 BOND 1.381 0.020 C15 C16 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C15 C16 GEOMETRY U73 BOND 1.320 0.020 C16 N17 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 C16 N17 GEOMETRY U73 BOND 1.318 0.020 N17 C18 ! Nobs = 1 GEOMETRY U73 BCORREL 0.000 10.000 N17 C18 ! ! ANGLE restraints ! GEOMETRY U73 ANGLE 120.027 2.000 O11 C10 N9 ! Nobs = 1 GEOMETRY U73 ANGLE 119.978 2.000 O11 C10 C12 ! Nobs = 1 GEOMETRY U73 ANGLE 119.995 2.000 N9 C10 C12 ! Nobs = 1 GEOMETRY U73 ANGLE 119.970 2.000 C10 N9 C3 ! Nobs = 1 GEOMETRY U73 ANGLE 128.878 2.000 N9 C3 N4 ! Nobs = 1 GEOMETRY U73 ANGLE 128.934 2.000 N9 C3 S2 ! Nobs = 1 GEOMETRY U73 ANGLE 102.188 2.000 N4 C3 S2 ! Nobs = 1 GEOMETRY U73 ANGLE 118.950 2.000 C3 N4 C5 ! Nobs = 1 GEOMETRY U73 ANGLE 118.726 2.000 N4 C5 C1 ! Nobs = 1 GEOMETRY U73 ANGLE 98.255 2.000 C3 S2 C1 ! Nobs = 1 GEOMETRY U73 ANGLE 101.880 2.000 C5 C1 S2 ! Nobs = 1 GEOMETRY U73 ANGLE 129.064 2.000 C5 C1 C6 ! Nobs = 1 GEOMETRY U73 ANGLE 129.056 2.000 S2 C1 C6 ! Nobs = 1 GEOMETRY U73 ANGLE 109.488 2.000 C1 C6 C8 ! Nobs = 1 GEOMETRY U73 ANGLE 109.510 2.000 C1 C6 C7 ! Nobs = 1 GEOMETRY U73 ANGLE 109.468 2.000 C8 C6 C7 ! Nobs = 1 GEOMETRY U73 ANGLE 109.457 2.000 C10 C12 C13 ! Nobs = 1 GEOMETRY U73 ANGLE 120.388 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY U73 ANGLE 120.471 2.000 C12 C13 C18 ! Nobs = 1 GEOMETRY U73 ANGLE 119.141 2.000 C14 C13 C18 ! Nobs = 1 GEOMETRY U73 ANGLE 118.423 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY U73 ANGLE 119.173 2.000 C14 C15 C16 ! Nobs = 1 GEOMETRY U73 ANGLE 120.727 2.000 C15 C16 N17 ! Nobs = 1 GEOMETRY U73 ANGLE 121.706 2.000 C16 N17 C18 ! Nobs = 1 GEOMETRY U73 ANGLE 120.828 2.000 C13 C18 N17 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY U73 PLANE 4 0.02 O11 C10 N9 C3 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY U73 PLANE 4 0.02 C12 C10 N9 C3 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY U73 PLANE 4 0.02 O11 C10 C12 C13 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY U73 PLANE 4 0.02 N9 C10 C12 C13 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY U73 PLANE 4 0.02 C10 N9 C3 N4 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY U73 PLANE 4 0.02 C10 N9 C3 S2 ! Torsion Nobs = 1 ... Value = 0.31 GEOMETRY U73 PLANE 4 0.02 N9 C3 N4 C5 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY U73 PLANE 4 0.02 S2 C3 N4 C5 ! Torsion Nobs = 1 ... Value = -0.21 GEOMETRY U73 PLANE 4 0.02 N9 C3 S2 C1 ! Torsion Nobs = 1 ... Value = -179.89 GEOMETRY U73 PLANE 4 0.02 N4 C3 S2 C1 ! Torsion Nobs = 1 ... Value = 0.32 GEOMETRY U73 PLANE 4 0.02 C3 N4 C5 C1 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY U73 PLANE 4 0.02 N4 C5 C1 S2 ! Torsion Nobs = 1 ... Value = 0.28 GEOMETRY U73 PLANE 4 0.02 N4 C5 C1 C6 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY U73 PLANE 4 0.02 C3 S2 C1 C5 ! Torsion Nobs = 1 ... Value = -0.34 GEOMETRY U73 PLANE 4 0.02 C3 S2 C1 C6 ! Torsion Nobs = 1 ... Value = 179.94 # GEOMETRY U73 TORSION 1120 2.00 C5 C1 C6 C8 ! Nobs = 1 ... Value = 120.01 # GEOMETRY U73 TORSION -1120 2.00 C5 C1 C6 C7 ! Nobs = 1 ... Value = -119.96 # GEOMETRY U73 TORSION -1060 2.00 S2 C1 C6 C8 ! Nobs = 1 ... Value = -60.35 # GEOMETRY U73 TORSION 1060 2.00 S2 C1 C6 C7 ! Nobs = 1 ... Value = 59.68 # GEOMETRY U73 TORSION 1090 2.00 C10 C12 C13 C14 ! Nobs = 1 ... Value = 90.05 # GEOMETRY U73 TORSION -1090 2.00 C10 C12 C13 C18 ! Nobs = 1 ... Value = -90.35 GEOMETRY U73 PLANE 4 0.02 C12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY U73 PLANE 4 0.02 C18 C13 C14 C15 ! Torsion Nobs = 1 ... Value = 0.35 GEOMETRY U73 PLANE 4 0.02 C12 C13 C18 N17 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY U73 PLANE 4 0.02 C14 C13 C18 N17 ! Torsion Nobs = 1 ... Value = -0.67 GEOMETRY U73 PLANE 4 0.02 C13 C14 C15 C16 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY U73 PLANE 4 0.02 C14 C15 C16 N17 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY U73 PLANE 4 0.02 C15 C16 N17 C18 ! Torsion Nobs = 1 ... Value = -0.30 GEOMETRY U73 PLANE 4 0.02 C16 N17 C18 C13 ! Torsion Nobs = 1 ... Value = 0.65 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY U73 TRIGONAL 0 0.02 C10 O11 N9 C12 ! Nobs = 1 ... Value = -0.03 GEOMETRY U73 TRIGONAL 0 0.02 C3 N9 N4 S2 ! Nobs = 1 ... Value = 0.15 GEOMETRY U73 TRIGONAL 0 0.02 C1 C5 S2 C6 ! Nobs = 1 ... Value = -0.14 GEOMETRY U73 CHIRAL 1 1 C6 C1 C8 C7 ! Nobs = 1 ... Value = 35.35 GEOMETRY U73 TRIGONAL 0 0.02 C13 C12 C14 C18 ! Nobs = 1 ... Value = -0.23 !