! Filename = 501_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 09:40:43 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 501_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 501 BOND 1.382 0.020 C1 C2 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C1 C2 GEOMETRY 501 BOND 1.383 0.020 C1 C6 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C1 C6 GEOMETRY 501 BOND 1.389 0.020 C2 C3 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C2 C3 GEOMETRY 501 BOND 1.507 0.020 C2 C42 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C2 C42 GEOMETRY 501 BOND 1.389 0.020 C3 C4 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C3 C4 GEOMETRY 501 BOND 1.397 0.020 C3 N10 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C3 N10 GEOMETRY 501 BOND 1.381 0.020 C4 C5 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C4 C5 GEOMETRY 501 BOND 1.384 0.020 C5 C6 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C5 C6 GEOMETRY 501 BOND 1.736 0.020 C5 CL41 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C5 CL41 GEOMETRY 501 BOND 1.394 0.020 N10 C11 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 N10 C11 GEOMETRY 501 BOND 1.331 0.020 C11 N12 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C11 N12 GEOMETRY 501 BOND 1.316 0.020 C11 N15 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C11 N15 GEOMETRY 501 BOND 1.329 0.020 N12 C13 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 N12 C13 GEOMETRY 501 BOND 1.367 0.020 C13 N14 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C13 N14 GEOMETRY 501 BOND 1.338 0.020 C13 N16 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C13 N16 GEOMETRY 501 BOND 1.400 0.020 N14 N15 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 N14 N15 GEOMETRY 501 BOND 1.365 0.020 N14 C19 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 N14 C19 GEOMETRY 501 BOND 1.317 0.020 N16 C17 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 N16 C17 GEOMETRY 501 BOND 1.391 0.020 C17 C18 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C17 C18 GEOMETRY 501 BOND 1.507 0.020 C17 C37 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C17 C37 GEOMETRY 501 BOND 1.382 0.020 C18 C19 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C18 C19 GEOMETRY 501 BOND 1.377 0.020 C19 N21 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C19 N21 GEOMETRY 501 BOND 1.466 0.020 N21 C22 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 N21 C22 GEOMETRY 501 BOND 1.530 0.020 C22 C23 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C22 C23 GEOMETRY 501 BOND 1.530 0.020 C23 C26 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C23 C26 GEOMETRY 501 BOND 1.530 0.020 C26 C29 ! Nobs = 1 GEOMETRY 501 BCORREL 0.000 10.000 C26 C29 ! ! ANGLE restraints ! GEOMETRY 501 ANGLE 120.028 2.000 C2 C1 C6 ! Nobs = 1 GEOMETRY 501 ANGLE 119.956 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY 501 ANGLE 119.983 2.000 C1 C2 C42 ! Nobs = 1 GEOMETRY 501 ANGLE 120.060 2.000 C3 C2 C42 ! Nobs = 1 GEOMETRY 501 ANGLE 119.860 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY 501 ANGLE 120.053 2.000 C2 C3 N10 ! Nobs = 1 GEOMETRY 501 ANGLE 120.086 2.000 C4 C3 N10 ! Nobs = 1 GEOMETRY 501 ANGLE 119.940 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY 501 ANGLE 120.052 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY 501 ANGLE 120.007 2.000 C4 C5 CL41 ! Nobs = 1 GEOMETRY 501 ANGLE 119.941 2.000 C6 C5 CL41 ! Nobs = 1 GEOMETRY 501 ANGLE 120.163 2.000 C1 C6 C5 ! Nobs = 1 GEOMETRY 501 ANGLE 119.969 2.000 C3 N10 C11 ! Nobs = 1 GEOMETRY 501 ANGLE 125.303 2.000 N10 C11 N12 ! Nobs = 1 GEOMETRY 501 ANGLE 125.241 2.000 N10 C11 N15 ! Nobs = 1 GEOMETRY 501 ANGLE 109.456 2.000 N12 C11 N15 ! Nobs = 1 GEOMETRY 501 ANGLE 109.720 2.000 C11 N12 C13 ! Nobs = 1 GEOMETRY 501 ANGLE 107.249 2.000 N12 C13 N14 ! Nobs = 1 GEOMETRY 501 ANGLE 132.326 2.000 N12 C13 N16 ! Nobs = 1 GEOMETRY 501 ANGLE 120.425 2.000 N14 C13 N16 ! Nobs = 1 GEOMETRY 501 ANGLE 106.593 2.000 C13 N14 N15 ! Nobs = 1 GEOMETRY 501 ANGLE 120.150 2.000 C13 N14 C19 ! Nobs = 1 GEOMETRY 501 ANGLE 133.254 2.000 N15 N14 C19 ! Nobs = 1 GEOMETRY 501 ANGLE 106.981 2.000 C11 N15 N14 ! Nobs = 1 GEOMETRY 501 ANGLE 121.242 2.000 C13 N16 C17 ! Nobs = 1 GEOMETRY 501 ANGLE 120.433 2.000 N16 C17 C18 ! Nobs = 1 GEOMETRY 501 ANGLE 119.747 2.000 N16 C17 C37 ! Nobs = 1 GEOMETRY 501 ANGLE 119.821 2.000 C18 C17 C37 ! Nobs = 1 GEOMETRY 501 ANGLE 118.993 2.000 C17 C18 C19 ! Nobs = 1 GEOMETRY 501 ANGLE 118.756 2.000 N14 C19 C18 ! Nobs = 1 GEOMETRY 501 ANGLE 120.590 2.000 N14 C19 N21 ! Nobs = 1 GEOMETRY 501 ANGLE 120.653 2.000 C18 C19 N21 ! Nobs = 1 GEOMETRY 501 ANGLE 119.977 2.000 C19 N21 C22 ! Nobs = 1 GEOMETRY 501 ANGLE 109.474 2.000 N21 C22 C23 ! Nobs = 1 GEOMETRY 501 ANGLE 109.496 2.000 C22 C23 C26 ! Nobs = 1 GEOMETRY 501 ANGLE 109.496 2.000 C23 C26 C29 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY 501 PLANE 4 0.02 C6 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 0.50 GEOMETRY 501 PLANE 4 0.02 C6 C1 C2 C42 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY 501 PLANE 4 0.02 C2 C1 C6 C5 ! Torsion Nobs = 1 ... Value = -0.26 GEOMETRY 501 PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = -0.48 GEOMETRY 501 PLANE 4 0.02 C1 C2 C3 N10 ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY 501 PLANE 4 0.02 C42 C2 C3 C4 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY 501 PLANE 4 0.02 C42 C2 C3 N10 ! Torsion Nobs = 1 ... Value = 0.25 GEOMETRY 501 PLANE 4 0.02 C2 C3 C4 C5 ! Torsion Nobs = 1 ... Value = 0.23 GEOMETRY 501 PLANE 4 0.02 N10 C3 C4 C5 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY 501 PLANE 4 0.02 C2 C3 N10 C11 ! Torsion Nobs = 1 ... Value = 171.25 GEOMETRY 501 PLANE 4 0.02 C4 C3 N10 C11 ! Torsion Nobs = 1 ... Value = -8.52 GEOMETRY 501 PLANE 4 0.02 C3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY 501 PLANE 4 0.02 C3 C4 C5 CL41 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 501 PLANE 4 0.02 C4 C5 C6 C1 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY 501 PLANE 4 0.02 CL41 C5 C6 C1 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 501 PLANE 4 0.02 C3 N10 C11 N12 ! Torsion Nobs = 1 ... Value = -5.89 GEOMETRY 501 PLANE 4 0.02 C3 N10 C11 N15 ! Torsion Nobs = 1 ... Value = 174.07 GEOMETRY 501 PLANE 4 0.02 N10 C11 N12 C13 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 501 PLANE 4 0.02 N15 C11 N12 C13 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY 501 PLANE 4 0.02 N10 C11 N15 N14 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY 501 PLANE 4 0.02 N12 C11 N15 N14 ! Torsion Nobs = 1 ... Value = -0.26 GEOMETRY 501 PLANE 4 0.02 C11 N12 C13 N14 ! Torsion Nobs = 1 ... Value = 0.22 GEOMETRY 501 PLANE 4 0.02 C11 N12 C13 N16 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 501 PLANE 4 0.02 N12 C13 N14 N15 ! Torsion Nobs = 1 ... Value = -0.36 GEOMETRY 501 PLANE 4 0.02 N12 C13 N14 C19 ! Torsion Nobs = 1 ... Value = -179.71 GEOMETRY 501 PLANE 4 0.02 N16 C13 N14 N15 ! Torsion Nobs = 1 ... Value = 179.83 GEOMETRY 501 PLANE 4 0.02 N16 C13 N14 C19 ! Torsion Nobs = 1 ... Value = 0.49 GEOMETRY 501 PLANE 4 0.02 N12 C13 N16 C17 ! Torsion Nobs = 1 ... Value = 179.94 GEOMETRY 501 PLANE 4 0.02 N14 C13 N16 C17 ! Torsion Nobs = 1 ... Value = -0.31 GEOMETRY 501 PLANE 4 0.02 C13 N14 N15 C11 ! Torsion Nobs = 1 ... Value = 0.38 GEOMETRY 501 PLANE 4 0.02 C19 N14 N15 C11 ! Torsion Nobs = 1 ... Value = 179.60 GEOMETRY 501 PLANE 4 0.02 C13 N14 C19 C18 ! Torsion Nobs = 1 ... Value = -0.45 GEOMETRY 501 PLANE 4 0.02 C13 N14 C19 N21 ! Torsion Nobs = 1 ... Value = 179.79 GEOMETRY 501 PLANE 4 0.02 N15 N14 C19 C18 ! Torsion Nobs = 1 ... Value = -179.58 GEOMETRY 501 PLANE 4 0.02 N15 N14 C19 N21 ! Torsion Nobs = 1 ... Value = 0.65 GEOMETRY 501 PLANE 4 0.02 C13 N16 C17 C18 ! Torsion Nobs = 1 ... Value = 0.10 GEOMETRY 501 PLANE 4 0.02 C13 N16 C17 C37 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY 501 PLANE 4 0.02 N16 C17 C18 C19 ! Torsion Nobs = 1 ... Value = -0.07 GEOMETRY 501 PLANE 4 0.02 C37 C17 C18 C19 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY 501 PLANE 4 0.02 C17 C18 C19 N14 ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY 501 PLANE 4 0.02 C17 C18 C19 N21 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY 501 PLANE 4 0.02 N14 C19 N21 C22 ! Torsion Nobs = 1 ... Value = 179.77 GEOMETRY 501 PLANE 4 0.02 C18 C19 N21 C22 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY 501 PLANE 4 0.02 C19 N21 C22 C23 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY 501 PLANE 4 0.02 N21 C22 C23 C26 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY 501 PLANE 4 0.02 C22 C23 C26 C29 ! Torsion Nobs = 1 ... Value = -180.00 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 501 TRIGONAL 0 0.02 C2 C1 C3 C42 ! Nobs = 1 ... Value = -0.30 GEOMETRY 501 TRIGONAL 0 0.02 C3 C2 C4 N10 ! Nobs = 1 ... Value = 0.13 GEOMETRY 501 TRIGONAL 0 0.02 C5 C4 C6 CL41 ! Nobs = 1 ... Value = 0.02 GEOMETRY 501 TRIGONAL 0 0.02 C11 N10 N12 N15 ! Nobs = 1 ... Value = -0.02 GEOMETRY 501 TRIGONAL 0 0.02 C13 N12 N14 N16 ! Nobs = 1 ... Value = -0.10 GEOMETRY 501 TRIGONAL 0 0.02 N14 C13 N15 C19 ! Nobs = 1 ... Value = 0.36 GEOMETRY 501 TRIGONAL 0 0.02 C17 N16 C18 C37 ! Nobs = 1 ... Value = -0.04 GEOMETRY 501 TRIGONAL 0 0.02 C19 N14 C18 N21 ! Nobs = 1 ... Value = 0.14 !