! Filename = gvn_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 04:10:45 2008 for A. Nonymous ! Auto-generated by XPLO2D from file gvn_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 GVN BOND 1.447 0.020 N1 C2 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 N1 C2 GEOMETRY GVN BOND 1.559 0.020 C2 C3 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C2 C3 GEOMETRY GVN BOND 1.538 0.020 C3 C4 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C3 C4 GEOMETRY GVN BOND 1.491 0.020 C3 C11 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C3 C11 GEOMETRY GVN BOND 1.373 0.020 C4 C5 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C4 C5 GEOMETRY GVN BOND 1.372 0.020 C4 C10 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C4 C10 GEOMETRY GVN BOND 1.395 0.020 C5 C6 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C5 C6 GEOMETRY GVN BOND 1.394 0.020 C6 C7 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C6 C7 GEOMETRY GVN BOND 1.721 0.020 C7 CL8 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C7 CL8 GEOMETRY GVN BOND 1.394 0.020 C7 C9 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C7 C9 GEOMETRY GVN BOND 1.396 0.020 C9 C10 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C9 C10 GEOMETRY GVN BOND 1.395 0.020 C11 C12 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C11 C12 GEOMETRY GVN BOND 1.396 0.020 C11 C16 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C11 C16 GEOMETRY GVN BOND 1.395 0.020 C12 C13 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C12 C13 GEOMETRY GVN BOND 1.395 0.020 C13 C14 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C13 C14 GEOMETRY GVN BOND 1.394 0.020 C14 C15 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C14 C15 GEOMETRY GVN BOND 1.437 0.020 C14 C17 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C14 C17 GEOMETRY GVN BOND 1.395 0.020 C15 C16 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C15 C16 GEOMETRY GVN BOND 1.369 0.020 C17 C18 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C17 C18 GEOMETRY GVN BOND 1.404 0.020 C17 C21 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C17 C21 GEOMETRY GVN BOND 1.364 0.020 C18 N19 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 C18 N19 GEOMETRY GVN BOND 1.344 0.020 N19 N20 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 N19 N20 GEOMETRY GVN BOND 1.336 0.020 N20 C21 ! Nobs = 1 GEOMETRY GVN BCORREL 0.000 10.000 N20 C21 ! ! ANGLE restraints ! GEOMETRY GVN ANGLE 111.477 2.000 N1 C2 C3 ! Nobs = 1 GEOMETRY GVN ANGLE 112.082 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY GVN ANGLE 114.152 2.000 C2 C3 C11 ! Nobs = 1 GEOMETRY GVN ANGLE 112.463 2.000 C4 C3 C11 ! Nobs = 1 GEOMETRY GVN ANGLE 118.301 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY GVN ANGLE 118.317 2.000 C3 C4 C10 ! Nobs = 1 GEOMETRY GVN ANGLE 123.382 2.000 C5 C4 C10 ! Nobs = 1 GEOMETRY GVN ANGLE 118.284 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY GVN ANGLE 120.014 2.000 C5 C6 C7 ! Nobs = 1 GEOMETRY GVN ANGLE 120.014 2.000 C6 C7 CL8 ! Nobs = 1 GEOMETRY GVN ANGLE 120.046 2.000 C6 C7 C9 ! Nobs = 1 GEOMETRY GVN ANGLE 119.940 2.000 CL8 C7 C9 ! Nobs = 1 GEOMETRY GVN ANGLE 119.975 2.000 C7 C9 C10 ! Nobs = 1 GEOMETRY GVN ANGLE 118.299 2.000 C4 C10 C9 ! Nobs = 1 GEOMETRY GVN ANGLE 120.048 2.000 C3 C11 C12 ! Nobs = 1 GEOMETRY GVN ANGLE 119.973 2.000 C3 C11 C16 ! Nobs = 1 GEOMETRY GVN ANGLE 119.979 2.000 C12 C11 C16 ! Nobs = 1 GEOMETRY GVN ANGLE 120.024 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY GVN ANGLE 119.981 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY GVN ANGLE 120.031 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY GVN ANGLE 119.964 2.000 C13 C14 C17 ! Nobs = 1 GEOMETRY GVN ANGLE 120.005 2.000 C15 C14 C17 ! Nobs = 1 GEOMETRY GVN ANGLE 120.023 2.000 C14 C15 C16 ! Nobs = 1 GEOMETRY GVN ANGLE 119.962 2.000 C11 C16 C15 ! Nobs = 1 GEOMETRY GVN ANGLE 123.950 2.000 C14 C17 C18 ! Nobs = 1 GEOMETRY GVN ANGLE 131.145 2.000 C14 C17 C21 ! Nobs = 1 GEOMETRY GVN ANGLE 104.905 2.000 C18 C17 C21 ! Nobs = 1 GEOMETRY GVN ANGLE 105.636 2.000 C17 C18 N19 ! Nobs = 1 GEOMETRY GVN ANGLE 113.860 2.000 C18 N19 N20 ! Nobs = 1 GEOMETRY GVN ANGLE 103.096 2.000 N19 N20 C21 ! Nobs = 1 GEOMETRY GVN ANGLE 112.504 2.000 C17 C21 N20 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY GVN PLANE 4 0.02 N1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 171.27 # GEOMETRY GVN TORSION -1060 2.00 N1 C2 C3 C11 ! Nobs = 1 ... Value = -59.40 # GEOMETRY GVN TORSION 1120 2.00 C2 C3 C11 C12 ! Nobs = 1 ... Value = 114.41 # GEOMETRY GVN TORSION -1060 2.00 C2 C3 C11 C16 ! Nobs = 1 ... Value = -65.56 # GEOMETRY GVN TORSION -1120 2.00 C4 C3 C11 C12 ! Nobs = 1 ... Value = -116.45 # GEOMETRY GVN TORSION 1060 2.00 C4 C3 C11 C16 ! Nobs = 1 ... Value = 63.58 GEOMETRY GVN PLANE 4 0.02 C3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY GVN PLANE 4 0.02 C10 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY GVN PLANE 4 0.02 C3 C4 C10 C9 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY GVN PLANE 4 0.02 C5 C4 C10 C9 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY GVN PLANE 4 0.02 C4 C5 C6 C7 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY GVN PLANE 4 0.02 C5 C6 C7 CL8 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY GVN PLANE 4 0.02 C5 C6 C7 C9 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY GVN PLANE 4 0.02 C6 C7 C9 C10 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY GVN PLANE 4 0.02 CL8 C7 C9 C10 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY GVN PLANE 4 0.02 C7 C9 C10 C4 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY GVN PLANE 4 0.02 C3 C11 C12 C13 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY GVN PLANE 4 0.02 C16 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -0.08 GEOMETRY GVN PLANE 4 0.02 C3 C11 C16 C15 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY GVN PLANE 4 0.02 C12 C11 C16 C15 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY GVN PLANE 4 0.02 C11 C12 C13 C14 ! Torsion Nobs = 1 ... Value = 0.11 GEOMETRY GVN PLANE 4 0.02 C12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY GVN PLANE 4 0.02 C12 C13 C14 C17 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY GVN PLANE 4 0.02 C13 C14 C15 C16 ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY GVN PLANE 4 0.02 C17 C14 C15 C16 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY GVN PLANE 4 0.02 C14 C15 C16 C11 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY GVN PLANE 4 0.02 C14 C17 C18 N19 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY GVN PLANE 4 0.02 C21 C17 C18 N19 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY GVN PLANE 4 0.02 C14 C17 C21 N20 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY GVN PLANE 4 0.02 C18 C17 C21 N20 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY GVN PLANE 4 0.02 C17 C18 N19 N20 ! Torsion Nobs = 1 ... Value = -0.07 GEOMETRY GVN PLANE 4 0.02 C18 N19 N20 C21 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY GVN PLANE 4 0.02 N19 N20 C21 C17 ! Torsion Nobs = 1 ... Value = -0.04 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY GVN CHIRAL 1 1 C3 C2 C4 C11 ! Nobs = 1 ... Value = 28.72 GEOMETRY GVN TRIGONAL 0 0.02 C4 C3 C5 C10 ! Nobs = 1 ... Value = -0.02 GEOMETRY GVN TRIGONAL 0 0.02 C7 C6 CL8 C9 ! Nobs = 1 ... Value = 0.00 GEOMETRY GVN TRIGONAL 0 0.02 C11 C3 C12 C16 ! Nobs = 1 ... Value = 0.02 GEOMETRY GVN TRIGONAL 0 0.02 C14 C13 C15 C17 ! Nobs = 1 ... Value = 0.04 GEOMETRY GVN TRIGONAL 0 0.02 C17 C14 C18 C21 ! Nobs = 1 ... Value = 0.01 !