! Filename = cp6_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 08:34:35 2008 for A. Nonymous ! Auto-generated by XPLO2D from file cp6_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 CP6 BOND 1.325 0.020 N1 C2 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 N1 C2 GEOMETRY CP6 BOND 1.327 0.020 N1 C3 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 N1 C3 GEOMETRY CP6 BOND 1.324 0.020 C2 N6 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C2 N6 GEOMETRY CP6 BOND 1.383 0.020 C2 N14 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C2 N14 GEOMETRY CP6 BOND 1.408 0.020 C3 C4 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C3 C4 GEOMETRY CP6 BOND 1.384 0.020 C3 N13 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C3 N13 GEOMETRY CP6 BOND 1.392 0.020 C4 C5 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C4 C5 GEOMETRY CP6 BOND 1.481 0.020 C4 C7 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C4 C7 GEOMETRY CP6 BOND 1.324 0.020 C5 N6 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C5 N6 GEOMETRY CP6 BOND 1.507 0.020 C5 C15 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C5 C15 GEOMETRY CP6 BOND 1.393 0.020 C7 C8 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C7 C8 GEOMETRY CP6 BOND 1.394 0.020 C7 C12 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C7 C12 GEOMETRY CP6 BOND 1.380 0.020 C8 C9 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C8 C9 GEOMETRY CP6 BOND 1.383 0.020 C9 C10 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C9 C10 GEOMETRY CP6 BOND 1.384 0.020 C10 C11 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C10 C11 GEOMETRY CP6 BOND 1.735 0.020 C10 CL1 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C10 CL1 GEOMETRY CP6 BOND 1.380 0.020 C11 C12 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C11 C12 GEOMETRY CP6 BOND 1.529 0.020 C15 C16 ! Nobs = 1 GEOMETRY CP6 BCORREL 0.000 10.000 C15 C16 ! ! ANGLE restraints ! GEOMETRY CP6 ANGLE 120.727 2.000 C2 N1 C3 ! Nobs = 1 GEOMETRY CP6 ANGLE 121.917 2.000 N1 C2 N6 ! Nobs = 1 GEOMETRY CP6 ANGLE 119.022 2.000 N1 C2 N14 ! Nobs = 1 GEOMETRY CP6 ANGLE 119.061 2.000 N6 C2 N14 ! Nobs = 1 GEOMETRY CP6 ANGLE 118.900 2.000 N1 C3 C4 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.583 2.000 N1 C3 N13 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.515 2.000 C4 C3 N13 ! Nobs = 1 GEOMETRY CP6 ANGLE 118.212 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.898 2.000 C3 C4 C7 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.888 2.000 C5 C4 C7 ! Nobs = 1 GEOMETRY CP6 ANGLE 119.143 2.000 C4 C5 N6 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.442 2.000 C4 C5 C15 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.414 2.000 N6 C5 C15 ! Nobs = 1 GEOMETRY CP6 ANGLE 121.098 2.000 C2 N6 C5 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.154 2.000 C4 C7 C8 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.112 2.000 C4 C7 C12 ! Nobs = 1 GEOMETRY CP6 ANGLE 119.734 2.000 C8 C7 C12 ! Nobs = 1 GEOMETRY CP6 ANGLE 119.920 2.000 C7 C8 C9 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.140 2.000 C8 C9 C10 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.207 2.000 C9 C10 C11 ! Nobs = 1 GEOMETRY CP6 ANGLE 119.939 2.000 C9 C10 CL1 ! Nobs = 1 GEOMETRY CP6 ANGLE 119.854 2.000 C11 C10 CL1 ! Nobs = 1 GEOMETRY CP6 ANGLE 120.143 2.000 C10 C11 C12 ! Nobs = 1 GEOMETRY CP6 ANGLE 119.856 2.000 C7 C12 C11 ! Nobs = 1 GEOMETRY CP6 ANGLE 109.460 2.000 C5 C15 C16 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY CP6 PLANE 4 0.02 C3 N1 C2 N6 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY CP6 PLANE 4 0.02 C3 N1 C2 N14 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY CP6 PLANE 4 0.02 C2 N1 C3 C4 ! Torsion Nobs = 1 ... Value = -0.24 GEOMETRY CP6 PLANE 4 0.02 C2 N1 C3 N13 ! Torsion Nobs = 1 ... Value = -179.93 GEOMETRY CP6 PLANE 4 0.02 N1 C2 N6 C5 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY CP6 PLANE 4 0.02 N14 C2 N6 C5 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY CP6 PLANE 4 0.02 N1 C3 C4 C5 ! Torsion Nobs = 1 ... Value = 0.52 GEOMETRY CP6 PLANE 4 0.02 N1 C3 C4 C7 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY CP6 PLANE 4 0.02 N13 C3 C4 C5 ! Torsion Nobs = 1 ... Value = -179.79 GEOMETRY CP6 PLANE 4 0.02 N13 C3 C4 C7 ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY CP6 PLANE 4 0.02 C3 C4 C5 N6 ! Torsion Nobs = 1 ... Value = -0.53 GEOMETRY CP6 PLANE 4 0.02 C3 C4 C5 C15 ! Torsion Nobs = 1 ... Value = 179.76 GEOMETRY CP6 PLANE 4 0.02 C7 C4 C5 N6 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY CP6 PLANE 4 0.02 C7 C4 C5 C15 ! Torsion Nobs = 1 ... Value = 0.26 # GEOMETRY CP6 TORSION 1060 2.00 C3 C4 C7 C8 ! Nobs = 1 ... Value = 68.64 # GEOMETRY CP6 TORSION -1120 2.00 C3 C4 C7 C12 ! Nobs = 1 ... Value = -111.56 # GEOMETRY CP6 TORSION -1120 2.00 C5 C4 C7 C8 ! Nobs = 1 ... Value = -111.87 # GEOMETRY CP6 TORSION 1060 2.00 C5 C4 C7 C12 ! Nobs = 1 ... Value = 67.93 GEOMETRY CP6 PLANE 4 0.02 C4 C5 N6 C2 ! Torsion Nobs = 1 ... Value = 0.26 GEOMETRY CP6 PLANE 4 0.02 C15 C5 N6 C2 ! Torsion Nobs = 1 ... Value = 179.97 # GEOMETRY CP6 TORSION 1090 2.00 C4 C5 C15 C16 ! Nobs = 1 ... Value = 93.05 # GEOMETRY CP6 TORSION -1090 2.00 N6 C5 C15 C16 ! Nobs = 1 ... Value = -86.65 GEOMETRY CP6 PLANE 4 0.02 C4 C7 C8 C9 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY CP6 PLANE 4 0.02 C12 C7 C8 C9 ! Torsion Nobs = 1 ... Value = 0.18 GEOMETRY CP6 PLANE 4 0.02 C4 C7 C12 C11 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY CP6 PLANE 4 0.02 C8 C7 C12 C11 ! Torsion Nobs = 1 ... Value = -0.42 GEOMETRY CP6 PLANE 4 0.02 C7 C8 C9 C10 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY CP6 PLANE 4 0.02 C8 C9 C10 C11 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY CP6 PLANE 4 0.02 C8 C9 C10 CL1 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY CP6 PLANE 4 0.02 C9 C10 C11 C12 ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY CP6 PLANE 4 0.02 CL1 C10 C11 C12 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY CP6 PLANE 4 0.02 C10 C11 C12 C7 ! Torsion Nobs = 1 ... Value = 0.47 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY CP6 TRIGONAL 0 0.02 C2 N1 N6 N14 ! Nobs = 1 ... Value = 0.02 GEOMETRY CP6 TRIGONAL 0 0.02 C3 N1 C4 N13 ! Nobs = 1 ... Value = 0.18 GEOMETRY CP6 TRIGONAL 0 0.02 C4 C3 C5 C7 ! Nobs = 1 ... Value = -0.29 GEOMETRY CP6 TRIGONAL 0 0.02 C5 C4 N6 C15 ! Nobs = 1 ... Value = 0.17 GEOMETRY CP6 TRIGONAL 0 0.02 C7 C4 C8 C12 ! Nobs = 1 ... Value = -0.12 GEOMETRY CP6 TRIGONAL 0 0.02 C10 C9 C11 CL1 ! Nobs = 1 ... Value = -0.02 !