! Filename = 1ci_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 01:15:08 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 1ci_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 1CI BOND 1.381 0.020 C11 C10 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C11 C10 GEOMETRY 1CI BOND 1.388 0.020 C11 C6 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C11 C6 GEOMETRY 1CI BOND 1.384 0.020 C10 C9 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C10 C9 GEOMETRY 1CI BOND 1.736 0.020 C9 CL ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C9 CL GEOMETRY 1CI BOND 1.383 0.020 C9 C8 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C9 C8 GEOMETRY 1CI BOND 1.381 0.020 C8 C7 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C8 C7 GEOMETRY 1CI BOND 1.388 0.020 C7 C6 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C7 C6 GEOMETRY 1CI BOND 1.403 0.020 C6 N1 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C6 N1 GEOMETRY 1CI BOND 1.371 0.020 N1 C5 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 N1 C5 GEOMETRY 1CI BOND 1.358 0.020 N1 C2 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 N1 C2 GEOMETRY 1CI BOND 1.346 0.020 C5 C4 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C5 C4 GEOMETRY 1CI BOND 1.341 0.020 C4 N3 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 C4 N3 GEOMETRY 1CI BOND 1.305 0.020 N3 C2 ! Nobs = 1 GEOMETRY 1CI BCORREL 0.000 10.000 N3 C2 ! ! ANGLE restraints ! GEOMETRY 1CI ANGLE 119.954 2.000 C10 C11 C6 ! Nobs = 1 GEOMETRY 1CI ANGLE 120.038 2.000 C11 C10 C9 ! Nobs = 1 GEOMETRY 1CI ANGLE 119.922 2.000 C10 C9 CL ! Nobs = 1 GEOMETRY 1CI ANGLE 120.125 2.000 C10 C9 C8 ! Nobs = 1 GEOMETRY 1CI ANGLE 119.953 2.000 CL C9 C8 ! Nobs = 1 GEOMETRY 1CI ANGLE 120.044 2.000 C9 C8 C7 ! Nobs = 1 GEOMETRY 1CI ANGLE 119.969 2.000 C8 C7 C6 ! Nobs = 1 GEOMETRY 1CI ANGLE 119.870 2.000 C11 C6 C7 ! Nobs = 1 GEOMETRY 1CI ANGLE 120.037 2.000 C11 C6 N1 ! Nobs = 1 GEOMETRY 1CI ANGLE 120.093 2.000 C7 C6 N1 ! Nobs = 1 GEOMETRY 1CI ANGLE 126.427 2.000 C6 N1 C5 ! Nobs = 1 GEOMETRY 1CI ANGLE 126.465 2.000 C6 N1 C2 ! Nobs = 1 GEOMETRY 1CI ANGLE 107.108 2.000 C5 N1 C2 ! Nobs = 1 GEOMETRY 1CI ANGLE 106.807 2.000 N1 C5 C4 ! Nobs = 1 GEOMETRY 1CI ANGLE 108.210 2.000 C5 C4 N3 ! Nobs = 1 GEOMETRY 1CI ANGLE 109.345 2.000 C4 N3 C2 ! Nobs = 1 GEOMETRY 1CI ANGLE 108.528 2.000 N1 C2 N3 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY 1CI PLANE 4 0.02 C6 C11 C10 C9 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY 1CI PLANE 4 0.02 C10 C11 C6 C7 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY 1CI PLANE 4 0.02 C10 C11 C6 N1 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY 1CI PLANE 4 0.02 C11 C10 C9 CL ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY 1CI PLANE 4 0.02 C11 C10 C9 C8 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY 1CI PLANE 4 0.02 C10 C9 C8 C7 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY 1CI PLANE 4 0.02 CL C9 C8 C7 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY 1CI PLANE 4 0.02 C9 C8 C7 C6 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY 1CI PLANE 4 0.02 C8 C7 C6 C11 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY 1CI PLANE 4 0.02 C8 C7 C6 N1 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY 1CI PLANE 4 0.02 C11 C6 N1 C5 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY 1CI PLANE 4 0.02 C11 C6 N1 C2 ! Torsion Nobs = 1 ... Value = -0.31 GEOMETRY 1CI PLANE 4 0.02 C7 C6 N1 C5 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY 1CI PLANE 4 0.02 C7 C6 N1 C2 ! Torsion Nobs = 1 ... Value = 179.69 GEOMETRY 1CI PLANE 4 0.02 C6 N1 C5 C4 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY 1CI PLANE 4 0.02 C2 N1 C5 C4 ! Torsion Nobs = 1 ... Value = 0.25 GEOMETRY 1CI PLANE 4 0.02 C6 N1 C2 N3 ! Torsion Nobs = 1 ... Value = 179.85 GEOMETRY 1CI PLANE 4 0.02 C5 N1 C2 N3 ! Torsion Nobs = 1 ... Value = -0.41 GEOMETRY 1CI PLANE 4 0.02 N1 C5 C4 N3 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY 1CI PLANE 4 0.02 C5 C4 N3 C2 ! Torsion Nobs = 1 ... Value = -0.26 GEOMETRY 1CI PLANE 4 0.02 C4 N3 C2 N1 ! Torsion Nobs = 1 ... Value = 0.42 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 1CI TRIGONAL 0 0.02 C9 C10 CL C8 ! Nobs = 1 ... Value = 0.01 GEOMETRY 1CI TRIGONAL 0 0.02 C6 C11 C7 N1 ! Nobs = 1 ... Value = 0.00 GEOMETRY 1CI TRIGONAL 0 0.02 N1 C6 C5 C2 ! Nobs = 1 ... Value = -0.17 !