! Filename = cbt_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 05:09:05 2008 for A. Nonymous ! Auto-generated by XPLO2D from file cbt_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 CBT BOND 1.736 0.020 CL3 C29 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 CL3 C29 GEOMETRY CBT BOND 1.383 0.020 C29 C28 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C29 C28 GEOMETRY CBT BOND 1.384 0.020 C29 C27 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C29 C27 GEOMETRY CBT BOND 1.382 0.020 C28 C26 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C28 C26 GEOMETRY CBT BOND 1.381 0.020 C26 C22 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C26 C22 GEOMETRY CBT BOND 1.382 0.020 C27 C25 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C27 C25 GEOMETRY CBT BOND 1.383 0.020 C25 C22 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C25 C22 GEOMETRY CBT BOND 1.507 0.020 C22 C17 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C22 C17 GEOMETRY CBT BOND 1.463 0.020 C17 N13 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C17 N13 GEOMETRY CBT BOND 1.397 0.020 N13 C16 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 N13 C16 GEOMETRY CBT BOND 1.464 0.020 N13 C1 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 N13 C1 GEOMETRY CBT BOND 1.317 0.020 C16 N18 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C16 N18 GEOMETRY CBT BOND 1.333 0.020 C16 N19 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C16 N19 GEOMETRY CBT BOND 1.405 0.020 N18 N20 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 N18 N20 GEOMETRY CBT BOND 1.288 0.020 N20 N21 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 N20 N21 GEOMETRY CBT BOND 1.286 0.020 N21 N19 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 N21 N19 GEOMETRY CBT BOND 1.507 0.020 C1 C2 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C1 C2 GEOMETRY CBT BOND 1.382 0.020 C2 C3 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C2 C3 GEOMETRY CBT BOND 1.382 0.020 C2 C4 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C2 C4 GEOMETRY CBT BOND 1.382 0.020 C3 C5 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C3 C5 GEOMETRY CBT BOND 1.382 0.020 C5 C7 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C5 C7 GEOMETRY CBT BOND 1.736 0.020 C7 CL8 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C7 CL8 GEOMETRY CBT BOND 1.384 0.020 C7 C6 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C7 C6 GEOMETRY CBT BOND 1.382 0.020 C6 C4 ! Nobs = 1 GEOMETRY CBT BCORREL 0.000 10.000 C6 C4 ! ! ANGLE restraints ! GEOMETRY CBT ANGLE 120.059 2.000 CL3 C29 C28 ! Nobs = 1 GEOMETRY CBT ANGLE 120.016 2.000 CL3 C29 C27 ! Nobs = 1 GEOMETRY CBT ANGLE 119.925 2.000 C28 C29 C27 ! Nobs = 1 GEOMETRY CBT ANGLE 120.009 2.000 C29 C28 C26 ! Nobs = 1 GEOMETRY CBT ANGLE 120.062 2.000 C28 C26 C22 ! Nobs = 1 GEOMETRY CBT ANGLE 120.001 2.000 C29 C27 C25 ! Nobs = 1 GEOMETRY CBT ANGLE 119.993 2.000 C27 C25 C22 ! Nobs = 1 GEOMETRY CBT ANGLE 120.007 2.000 C26 C22 C25 ! Nobs = 1 GEOMETRY CBT ANGLE 120.051 2.000 C26 C22 C17 ! Nobs = 1 GEOMETRY CBT ANGLE 119.942 2.000 C25 C22 C17 ! Nobs = 1 GEOMETRY CBT ANGLE 109.489 2.000 C22 C17 N13 ! Nobs = 1 GEOMETRY CBT ANGLE 120.005 2.000 C17 N13 C16 ! Nobs = 1 GEOMETRY CBT ANGLE 120.032 2.000 C17 N13 C1 ! Nobs = 1 GEOMETRY CBT ANGLE 119.963 2.000 C16 N13 C1 ! Nobs = 1 GEOMETRY CBT ANGLE 126.232 2.000 N13 C16 N18 ! Nobs = 1 GEOMETRY CBT ANGLE 126.232 2.000 N13 C16 N19 ! Nobs = 1 GEOMETRY CBT ANGLE 107.535 2.000 N18 C16 N19 ! Nobs = 1 GEOMETRY CBT ANGLE 105.881 2.000 C16 N18 N20 ! Nobs = 1 GEOMETRY CBT ANGLE 107.074 2.000 N18 N20 N21 ! Nobs = 1 GEOMETRY CBT ANGLE 109.643 2.000 N20 N21 N19 ! Nobs = 1 GEOMETRY CBT ANGLE 109.864 2.000 C16 N19 N21 ! Nobs = 1 GEOMETRY CBT ANGLE 109.462 2.000 N13 C1 C2 ! Nobs = 1 GEOMETRY CBT ANGLE 119.995 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY CBT ANGLE 120.000 2.000 C1 C2 C4 ! Nobs = 1 GEOMETRY CBT ANGLE 120.005 2.000 C3 C2 C4 ! Nobs = 1 GEOMETRY CBT ANGLE 120.010 2.000 C2 C3 C5 ! Nobs = 1 GEOMETRY CBT ANGLE 120.022 2.000 C3 C5 C7 ! Nobs = 1 GEOMETRY CBT ANGLE 120.037 2.000 C5 C7 CL8 ! Nobs = 1 GEOMETRY CBT ANGLE 119.963 2.000 C5 C7 C6 ! Nobs = 1 GEOMETRY CBT ANGLE 120.000 2.000 CL8 C7 C6 ! Nobs = 1 GEOMETRY CBT ANGLE 119.987 2.000 C7 C6 C4 ! Nobs = 1 GEOMETRY CBT ANGLE 120.011 2.000 C2 C4 C6 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY CBT PLANE 4 0.02 CL3 C29 C28 C26 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY CBT PLANE 4 0.02 C27 C29 C28 C26 ! Torsion Nobs = 1 ... Value = 0.30 GEOMETRY CBT PLANE 4 0.02 CL3 C29 C27 C25 ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY CBT PLANE 4 0.02 C28 C29 C27 C25 ! Torsion Nobs = 1 ... Value = -0.54 GEOMETRY CBT PLANE 4 0.02 C29 C28 C26 C22 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY CBT PLANE 4 0.02 C28 C26 C22 C25 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY CBT PLANE 4 0.02 C28 C26 C22 C17 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY CBT PLANE 4 0.02 C29 C27 C25 C22 ! Torsion Nobs = 1 ... Value = 0.49 GEOMETRY CBT PLANE 4 0.02 C27 C25 C22 C26 ! Torsion Nobs = 1 ... Value = -0.19 GEOMETRY CBT PLANE 4 0.02 C27 C25 C22 C17 ! Torsion Nobs = 1 ... Value = 179.78 # GEOMETRY CBT TORSION 1090 2.00 C26 C22 C17 N13 ! Nobs = 1 ... Value = 89.99 # GEOMETRY CBT TORSION -1090 2.00 C25 C22 C17 N13 ! Nobs = 1 ... Value = -89.98 # GEOMETRY CBT TORSION -1090 2.00 C22 C17 N13 C16 ! Nobs = 1 ... Value = -89.93 # GEOMETRY CBT TORSION 1090 2.00 C22 C17 N13 C1 ! Nobs = 1 ... Value = 90.02 GEOMETRY CBT PLANE 4 0.02 C17 N13 C16 N18 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY CBT PLANE 4 0.02 C17 N13 C16 N19 ! Torsion Nobs = 1 ... Value = -0.41 GEOMETRY CBT PLANE 4 0.02 C1 N13 C16 N18 ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY CBT PLANE 4 0.02 C1 N13 C16 N19 ! Torsion Nobs = 1 ... Value = 179.64 # GEOMETRY CBT TORSION 1090 2.00 C17 N13 C1 C2 ! Nobs = 1 ... Value = 89.99 # GEOMETRY CBT TORSION -1090 2.00 C16 N13 C1 C2 ! Nobs = 1 ... Value = -90.06 GEOMETRY CBT PLANE 4 0.02 N13 C16 N18 N20 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY CBT PLANE 4 0.02 N19 C16 N18 N20 ! Torsion Nobs = 1 ... Value = 0.34 GEOMETRY CBT PLANE 4 0.02 N13 C16 N19 N21 ! Torsion Nobs = 1 ... Value = 179.85 GEOMETRY CBT PLANE 4 0.02 N18 C16 N19 N21 ! Torsion Nobs = 1 ... Value = -0.52 GEOMETRY CBT PLANE 4 0.02 C16 N18 N20 N21 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY CBT PLANE 4 0.02 N18 N20 N21 N19 ! Torsion Nobs = 1 ... Value = -0.27 GEOMETRY CBT PLANE 4 0.02 N20 N21 N19 C16 ! Torsion Nobs = 1 ... Value = 0.50 # GEOMETRY CBT TORSION 1090 2.00 N13 C1 C2 C3 ! Nobs = 1 ... Value = 90.04 # GEOMETRY CBT TORSION -1090 2.00 N13 C1 C2 C4 ! Nobs = 1 ... Value = -90.25 GEOMETRY CBT PLANE 4 0.02 C1 C2 C3 C5 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY CBT PLANE 4 0.02 C4 C2 C3 C5 ! Torsion Nobs = 1 ... Value = 0.28 GEOMETRY CBT PLANE 4 0.02 C1 C2 C4 C6 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY CBT PLANE 4 0.02 C3 C2 C4 C6 ! Torsion Nobs = 1 ... Value = -0.54 GEOMETRY CBT PLANE 4 0.02 C2 C3 C5 C7 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY CBT PLANE 4 0.02 C3 C5 C7 CL8 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY CBT PLANE 4 0.02 C3 C5 C7 C6 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY CBT PLANE 4 0.02 C5 C7 C6 C4 ! Torsion Nobs = 1 ... Value = -0.25 GEOMETRY CBT PLANE 4 0.02 CL8 C7 C6 C4 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY CBT PLANE 4 0.02 C7 C6 C4 C2 ! Torsion Nobs = 1 ... Value = 0.53 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY CBT TRIGONAL 0 0.02 C29 CL3 C28 C27 ! Nobs = 1 ... Value = -0.19 GEOMETRY CBT TRIGONAL 0 0.02 C22 C26 C25 C17 ! Nobs = 1 ... Value = 0.02 GEOMETRY CBT TRIGONAL 0 0.02 N13 C17 C16 C1 ! Nobs = 1 ... Value = -0.03 GEOMETRY CBT TRIGONAL 0 0.02 C16 N13 N18 N19 ! Nobs = 1 ... Value = -0.25 GEOMETRY CBT TRIGONAL 0 0.02 C2 C1 C3 C4 ! Nobs = 1 ... Value = -0.16 GEOMETRY CBT TRIGONAL 0 0.02 C7 C5 CL8 C6 ! Nobs = 1 ... Value = -0.01 !