! Filename = gvo_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 04:11:28 2008 for A. Nonymous ! Auto-generated by XPLO2D from file gvo_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 GVO BOND 1.447 0.020 N1 C2 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 N1 C2 GEOMETRY GVO BOND 1.559 0.020 C2 C3 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C2 C3 GEOMETRY GVO BOND 1.538 0.020 C3 C4 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C3 C4 GEOMETRY GVO BOND 1.491 0.020 C3 C11 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C3 C11 GEOMETRY GVO BOND 1.373 0.020 C4 C5 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C4 C5 GEOMETRY GVO BOND 1.372 0.020 C4 C10 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C4 C10 GEOMETRY GVO BOND 1.394 0.020 C5 C6 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C5 C6 GEOMETRY GVO BOND 1.395 0.020 C6 C7 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C6 C7 GEOMETRY GVO BOND 1.721 0.020 C7 CL8 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C7 CL8 GEOMETRY GVO BOND 1.395 0.020 C7 C9 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C7 C9 GEOMETRY GVO BOND 1.395 0.020 C9 C10 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C9 C10 GEOMETRY GVO BOND 1.395 0.020 C11 C12 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C11 C12 GEOMETRY GVO BOND 1.396 0.020 C11 C16 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C11 C16 GEOMETRY GVO BOND 1.395 0.020 C12 C13 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C12 C13 GEOMETRY GVO BOND 1.395 0.020 C13 C14 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C13 C14 GEOMETRY GVO BOND 1.394 0.020 C14 C15 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C14 C15 GEOMETRY GVO BOND 1.437 0.020 C14 C17 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C14 C17 GEOMETRY GVO BOND 1.395 0.020 C15 C16 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C15 C16 GEOMETRY GVO BOND 1.404 0.020 C17 C18 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C17 C18 GEOMETRY GVO BOND 1.369 0.020 C17 C21 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C17 C21 GEOMETRY GVO BOND 1.336 0.020 C18 N19 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 C18 N19 GEOMETRY GVO BOND 1.344 0.020 N19 N20 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 N19 N20 GEOMETRY GVO BOND 1.364 0.020 N20 C21 ! Nobs = 1 GEOMETRY GVO BCORREL 0.000 10.000 N20 C21 ! ! ANGLE restraints ! GEOMETRY GVO ANGLE 111.454 2.000 N1 C2 C3 ! Nobs = 1 GEOMETRY GVO ANGLE 110.655 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY GVO ANGLE 114.699 2.000 C2 C3 C11 ! Nobs = 1 GEOMETRY GVO ANGLE 112.669 2.000 C4 C3 C11 ! Nobs = 1 GEOMETRY GVO ANGLE 118.343 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY GVO ANGLE 118.326 2.000 C3 C4 C10 ! Nobs = 1 GEOMETRY GVO ANGLE 123.331 2.000 C5 C4 C10 ! Nobs = 1 GEOMETRY GVO ANGLE 118.338 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY GVO ANGLE 120.015 2.000 C5 C6 C7 ! Nobs = 1 GEOMETRY GVO ANGLE 119.999 2.000 C6 C7 CL8 ! Nobs = 1 GEOMETRY GVO ANGLE 119.990 2.000 C6 C7 C9 ! Nobs = 1 GEOMETRY GVO ANGLE 120.011 2.000 CL8 C7 C9 ! Nobs = 1 GEOMETRY GVO ANGLE 119.995 2.000 C7 C9 C10 ! Nobs = 1 GEOMETRY GVO ANGLE 118.331 2.000 C4 C10 C9 ! Nobs = 1 GEOMETRY GVO ANGLE 120.048 2.000 C3 C11 C12 ! Nobs = 1 GEOMETRY GVO ANGLE 119.973 2.000 C3 C11 C16 ! Nobs = 1 GEOMETRY GVO ANGLE 119.979 2.000 C12 C11 C16 ! Nobs = 1 GEOMETRY GVO ANGLE 120.024 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY GVO ANGLE 119.981 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY GVO ANGLE 120.031 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY GVO ANGLE 119.964 2.000 C13 C14 C17 ! Nobs = 1 GEOMETRY GVO ANGLE 120.005 2.000 C15 C14 C17 ! Nobs = 1 GEOMETRY GVO ANGLE 120.023 2.000 C14 C15 C16 ! Nobs = 1 GEOMETRY GVO ANGLE 119.962 2.000 C11 C16 C15 ! Nobs = 1 GEOMETRY GVO ANGLE 131.145 2.000 C14 C17 C18 ! Nobs = 1 GEOMETRY GVO ANGLE 123.950 2.000 C14 C17 C21 ! Nobs = 1 GEOMETRY GVO ANGLE 104.905 2.000 C18 C17 C21 ! Nobs = 1 GEOMETRY GVO ANGLE 112.504 2.000 C17 C18 N19 ! Nobs = 1 GEOMETRY GVO ANGLE 103.096 2.000 C18 N19 N20 ! Nobs = 1 GEOMETRY GVO ANGLE 113.860 2.000 N19 N20 C21 ! Nobs = 1 GEOMETRY GVO ANGLE 105.636 2.000 C17 C21 N20 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY GVO PLANE 4 0.02 N1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = -170.65 # GEOMETRY GVO TORSION 1060 2.00 N1 C2 C3 C11 ! Nobs = 1 ... Value = 60.54 # GEOMETRY GVO TORSION -1090 2.00 C11 C3 C4 C5 ! Nobs = 1 ... Value = -80.08 # GEOMETRY GVO TORSION 1090 2.00 C11 C3 C4 C10 ! Nobs = 1 ... Value = 99.93 # GEOMETRY GVO TORSION -1120 2.00 C2 C3 C11 C12 ! Nobs = 1 ... Value = -115.45 # GEOMETRY GVO TORSION 1060 2.00 C2 C3 C11 C16 ! Nobs = 1 ... Value = 64.59 # GEOMETRY GVO TORSION 1120 2.00 C4 C3 C11 C12 ! Nobs = 1 ... Value = 116.76 # GEOMETRY GVO TORSION -1060 2.00 C4 C3 C11 C16 ! Nobs = 1 ... Value = -63.21 GEOMETRY GVO PLANE 4 0.02 C3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY GVO PLANE 4 0.02 C10 C4 C5 C6 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY GVO PLANE 4 0.02 C3 C4 C10 C9 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY GVO PLANE 4 0.02 C5 C4 C10 C9 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY GVO PLANE 4 0.02 C4 C5 C6 C7 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY GVO PLANE 4 0.02 C5 C6 C7 CL8 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY GVO PLANE 4 0.02 C5 C6 C7 C9 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY GVO PLANE 4 0.02 C6 C7 C9 C10 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY GVO PLANE 4 0.02 CL8 C7 C9 C10 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY GVO PLANE 4 0.02 C7 C9 C10 C4 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY GVO PLANE 4 0.02 C3 C11 C12 C13 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY GVO PLANE 4 0.02 C16 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -0.08 GEOMETRY GVO PLANE 4 0.02 C3 C11 C16 C15 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY GVO PLANE 4 0.02 C12 C11 C16 C15 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY GVO PLANE 4 0.02 C11 C12 C13 C14 ! Torsion Nobs = 1 ... Value = 0.11 GEOMETRY GVO PLANE 4 0.02 C12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY GVO PLANE 4 0.02 C12 C13 C14 C17 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY GVO PLANE 4 0.02 C13 C14 C15 C16 ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY GVO PLANE 4 0.02 C17 C14 C15 C16 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY GVO PLANE 4 0.02 C14 C15 C16 C11 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY GVO PLANE 4 0.02 C14 C17 C18 N19 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY GVO PLANE 4 0.02 C21 C17 C18 N19 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY GVO PLANE 4 0.02 C14 C17 C21 N20 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY GVO PLANE 4 0.02 C18 C17 C21 N20 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY GVO PLANE 4 0.02 C17 C18 N19 N20 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY GVO PLANE 4 0.02 C18 N19 N20 C21 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY GVO PLANE 4 0.02 N19 N20 C21 C17 ! Torsion Nobs = 1 ... Value = -0.07 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY GVO CHIRAL 1 1 C3 C11 C4 C2 ! Nobs = 1 ... Value = 28.63 GEOMETRY GVO TRIGONAL 0 0.02 C4 C3 C5 C10 ! Nobs = 1 ... Value = 0.00 GEOMETRY GVO TRIGONAL 0 0.02 C7 C6 CL8 C9 ! Nobs = 1 ... Value = 0.02 GEOMETRY GVO TRIGONAL 0 0.02 C11 C3 C12 C16 ! Nobs = 1 ... Value = 0.02 GEOMETRY GVO TRIGONAL 0 0.02 C14 C13 C15 C17 ! Nobs = 1 ... Value = 0.04 GEOMETRY GVO TRIGONAL 0 0.02 C17 C14 C18 C21 ! Nobs = 1 ... Value = -0.01 !