! Filename = 65b_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 11:17:01 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 65b_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 65B BOND 1.356 0.020 C1 O17 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C1 O17 GEOMETRY 65B BOND 1.390 0.020 C1 C2 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C1 C2 GEOMETRY 65B BOND 1.389 0.020 C1 C6 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C1 C6 GEOMETRY 65B BOND 1.356 0.020 O17 C13 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 O17 C13 GEOMETRY 65B BOND 1.507 0.020 C2 C2' ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C2 C2' GEOMETRY 65B BOND 1.378 0.020 C2 C3 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C2 C3 GEOMETRY 65B BOND 1.397 0.020 C3 C4 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C3 C4 GEOMETRY 65B BOND 1.398 0.020 C4 C5 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C4 C5 GEOMETRY 65B BOND 1.432 0.020 C4 C4' ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C4 C4' GEOMETRY 65B BOND 1.378 0.020 C5 C6 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C5 C6 GEOMETRY 65B BOND 1.507 0.020 C6 C6' ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C6 C6' GEOMETRY 65B BOND 1.329 0.020 C13 N12 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C13 N12 GEOMETRY 65B BOND 1.389 0.020 C13 C14 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C13 C14 GEOMETRY 65B BOND 1.324 0.020 N12 C11 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 N12 C11 GEOMETRY 65B BOND 1.385 0.020 C11 N5 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C11 N5 GEOMETRY 65B BOND 1.324 0.020 C11 N16 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C11 N16 GEOMETRY 65B BOND 1.394 0.020 N5 C21 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 N5 C21 GEOMETRY 65B BOND 1.331 0.020 N16 C15 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 N16 C15 GEOMETRY 65B BOND 1.386 0.020 C15 N18 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C15 N18 GEOMETRY 65B BOND 1.392 0.020 C15 C14 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C15 C14 GEOMETRY 65B BOND 1.891 0.020 C14 BR ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C14 BR GEOMETRY 65B BOND 1.391 0.020 C21 C22 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C21 C22 GEOMETRY 65B BOND 1.392 0.020 C21 C26 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C21 C26 GEOMETRY 65B BOND 1.376 0.020 C22 C23 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C22 C23 GEOMETRY 65B BOND 1.399 0.020 C23 C24 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C23 C24 GEOMETRY 65B BOND 1.398 0.020 C24 C25 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C24 C25 GEOMETRY 65B BOND 1.432 0.020 C24 C27 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C24 C27 GEOMETRY 65B BOND 1.376 0.020 C25 C26 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C25 C26 GEOMETRY 65B BOND 1.135 0.020 C27 N27 ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C27 N27 GEOMETRY 65B BOND 1.136 0.020 C4' N4' ! Nobs = 1 GEOMETRY 65B BCORREL 0.000 10.000 C4' N4' ! ! ANGLE restraints ! GEOMETRY 65B ANGLE 119.908 2.000 O17 C1 C2 ! Nobs = 1 GEOMETRY 65B ANGLE 119.941 2.000 O17 C1 C6 ! Nobs = 1 GEOMETRY 65B ANGLE 120.149 2.000 C2 C1 C6 ! Nobs = 1 GEOMETRY 65B ANGLE 106.815 2.000 C1 O17 C13 ! Nobs = 1 GEOMETRY 65B ANGLE 119.939 2.000 C1 C2 C2' ! Nobs = 1 GEOMETRY 65B ANGLE 120.105 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY 65B ANGLE 119.955 2.000 C2' C2 C3 ! Nobs = 1 GEOMETRY 65B ANGLE 119.922 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY 65B ANGLE 119.773 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY 65B ANGLE 120.117 2.000 C3 C4 C4' ! Nobs = 1 GEOMETRY 65B ANGLE 120.110 2.000 C5 C4 C4' ! Nobs = 1 GEOMETRY 65B ANGLE 119.930 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY 65B ANGLE 120.118 2.000 C1 C6 C5 ! Nobs = 1 GEOMETRY 65B ANGLE 119.938 2.000 C1 C6 C6' ! Nobs = 1 GEOMETRY 65B ANGLE 119.943 2.000 C5 C6 C6' ! Nobs = 1 GEOMETRY 65B ANGLE 120.426 2.000 O17 C13 N12 ! Nobs = 1 GEOMETRY 65B ANGLE 120.445 2.000 O17 C13 C14 ! Nobs = 1 GEOMETRY 65B ANGLE 119.129 2.000 N12 C13 C14 ! Nobs = 1 GEOMETRY 65B ANGLE 120.848 2.000 C13 N12 C11 ! Nobs = 1 GEOMETRY 65B ANGLE 119.126 2.000 N12 C11 N5 ! Nobs = 1 GEOMETRY 65B ANGLE 121.743 2.000 N12 C11 N16 ! Nobs = 1 GEOMETRY 65B ANGLE 119.131 2.000 N5 C11 N16 ! Nobs = 1 GEOMETRY 65B ANGLE 119.990 2.000 C11 N5 C21 ! Nobs = 1 GEOMETRY 65B ANGLE 120.733 2.000 C11 N16 C15 ! Nobs = 1 GEOMETRY 65B ANGLE 120.431 2.000 N16 C15 N18 ! Nobs = 1 GEOMETRY 65B ANGLE 119.104 2.000 N16 C15 C14 ! Nobs = 1 GEOMETRY 65B ANGLE 120.464 2.000 N18 C15 C14 ! Nobs = 1 GEOMETRY 65B ANGLE 118.440 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY 65B ANGLE 120.753 2.000 C13 C14 BR ! Nobs = 1 GEOMETRY 65B ANGLE 120.805 2.000 C15 C14 BR ! Nobs = 1 GEOMETRY 65B ANGLE 119.943 2.000 N5 C21 C22 ! Nobs = 1 GEOMETRY 65B ANGLE 119.933 2.000 N5 C21 C26 ! Nobs = 1 GEOMETRY 65B ANGLE 120.124 2.000 C22 C21 C26 ! Nobs = 1 GEOMETRY 65B ANGLE 120.083 2.000 C21 C22 C23 ! Nobs = 1 GEOMETRY 65B ANGLE 119.953 2.000 C22 C23 C24 ! Nobs = 1 GEOMETRY 65B ANGLE 119.787 2.000 C23 C24 C25 ! Nobs = 1 GEOMETRY 65B ANGLE 120.105 2.000 C23 C24 C27 ! Nobs = 1 GEOMETRY 65B ANGLE 120.108 2.000 C25 C24 C27 ! Nobs = 1 GEOMETRY 65B ANGLE 119.934 2.000 C24 C25 C26 ! Nobs = 1 GEOMETRY 65B ANGLE 120.117 2.000 C21 C26 C25 ! Nobs = 1 GEOMETRY 65B ANGLE 179.941 2.000 C24 C27 N27 ! Nobs = 1 GEOMETRY 65B ANGLE 179.952 2.000 C4 C4' N4' ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY 65B TORSION -1090 2.00 C2 C1 O17 C13 ! Nobs = 1 ... Value = -90.47 # GEOMETRY 65B TORSION 1090 2.00 C6 C1 O17 C13 ! Nobs = 1 ... Value = 90.04 GEOMETRY 65B PLANE 4 0.02 O17 C1 C2 C2' ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY 65B PLANE 4 0.02 O17 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY 65B PLANE 4 0.02 C6 C1 C2 C2' ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY 65B PLANE 4 0.02 C6 C1 C2 C3 ! Torsion Nobs = 1 ... Value = -0.54 GEOMETRY 65B PLANE 4 0.02 O17 C1 C6 C5 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY 65B PLANE 4 0.02 O17 C1 C6 C6' ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY 65B PLANE 4 0.02 C2 C1 C6 C5 ! Torsion Nobs = 1 ... Value = 0.55 GEOMETRY 65B PLANE 4 0.02 C2 C1 C6 C6' ! Torsion Nobs = 1 ... Value = -179.78 GEOMETRY 65B PLANE 4 0.02 C1 O17 C13 N12 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY 65B PLANE 4 0.02 C1 O17 C13 C14 ! Torsion Nobs = 1 ... Value = 179.71 GEOMETRY 65B PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 0.25 GEOMETRY 65B PLANE 4 0.02 C2' C2 C3 C4 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY 65B PLANE 4 0.02 C2 C3 C4 C5 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY 65B PLANE 4 0.02 C2 C3 C4 C4' ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY 65B PLANE 4 0.02 C3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY 65B PLANE 4 0.02 C4' C4 C5 C6 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY 65B PLANE 4 0.02 C4 C5 C6 C1 ! Torsion Nobs = 1 ... Value = -0.28 GEOMETRY 65B PLANE 4 0.02 C4 C5 C6 C6' ! Torsion Nobs = 1 ... Value = -179.94 GEOMETRY 65B PLANE 4 0.02 O17 C13 N12 C11 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY 65B PLANE 4 0.02 C14 C13 N12 C11 ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY 65B PLANE 4 0.02 O17 C13 C14 C15 ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY 65B PLANE 4 0.02 O17 C13 C14 BR ! Torsion Nobs = 1 ... Value = 0.28 GEOMETRY 65B PLANE 4 0.02 N12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = -0.53 GEOMETRY 65B PLANE 4 0.02 N12 C13 C14 BR ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY 65B PLANE 4 0.02 C13 N12 C11 N5 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 65B PLANE 4 0.02 C13 N12 C11 N16 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY 65B PLANE 4 0.02 N12 C11 N5 C21 ! Torsion Nobs = 1 ... Value = 174.51 GEOMETRY 65B PLANE 4 0.02 N16 C11 N5 C21 ! Torsion Nobs = 1 ... Value = -5.51 GEOMETRY 65B PLANE 4 0.02 N12 C11 N16 C15 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY 65B PLANE 4 0.02 N5 C11 N16 C15 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 65B PLANE 4 0.02 C11 N16 C15 N18 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 65B PLANE 4 0.02 C11 N16 C15 C14 ! Torsion Nobs = 1 ... Value = -0.28 GEOMETRY 65B PLANE 4 0.02 N16 C15 C14 C13 ! Torsion Nobs = 1 ... Value = 0.55 GEOMETRY 65B PLANE 4 0.02 N16 C15 C14 BR ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY 65B PLANE 4 0.02 N18 C15 C14 C13 ! Torsion Nobs = 1 ... Value = -179.76 GEOMETRY 65B PLANE 4 0.02 N18 C15 C14 BR ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY 65B PLANE 4 0.02 N5 C21 C22 C23 ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY 65B PLANE 4 0.02 C26 C21 C22 C23 ! Torsion Nobs = 1 ... Value = -0.48 GEOMETRY 65B PLANE 4 0.02 N5 C21 C26 C25 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 65B PLANE 4 0.02 C22 C21 C26 C25 ! Torsion Nobs = 1 ... Value = 0.26 GEOMETRY 65B PLANE 4 0.02 C21 C22 C23 C24 ! Torsion Nobs = 1 ... Value = 0.42 GEOMETRY 65B PLANE 4 0.02 C22 C23 C24 C25 ! Torsion Nobs = 1 ... Value = -0.15 GEOMETRY 65B PLANE 4 0.02 C22 C23 C24 C27 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY 65B PLANE 4 0.02 C23 C24 C25 C26 ! Torsion Nobs = 1 ... Value = -0.07 GEOMETRY 65B PLANE 4 0.02 C27 C24 C25 C26 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY 65B PLANE 4 0.02 C24 C25 C26 C21 ! Torsion Nobs = 1 ... Value = 0.01 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 65B TRIGONAL 0 0.02 C1 O17 C2 C6 ! Nobs = 1 ... Value = 0.30 GEOMETRY 65B TRIGONAL 0 0.02 C2 C1 C2' C3 ! Nobs = 1 ... Value = -0.15 GEOMETRY 65B TRIGONAL 0 0.02 C4 C3 C5 C4' ! Nobs = 1 ... Value = -0.01 GEOMETRY 65B TRIGONAL 0 0.02 C6 C1 C5 C6' ! Nobs = 1 ... Value = -0.20 GEOMETRY 65B TRIGONAL 0 0.02 C13 O17 N12 C14 ! Nobs = 1 ... Value = -0.16 GEOMETRY 65B TRIGONAL 0 0.02 C11 N12 N5 N16 ! Nobs = 1 ... Value = 0.01 GEOMETRY 65B TRIGONAL 0 0.02 C15 N16 N18 C14 ! Nobs = 1 ... Value = -0.18 GEOMETRY 65B TRIGONAL 0 0.02 C14 C13 C15 BR ! Nobs = 1 ... Value = 0.33 GEOMETRY 65B TRIGONAL 0 0.02 C21 N5 C22 C26 ! Nobs = 1 ... Value = 0.13 GEOMETRY 65B TRIGONAL 0 0.02 C24 C23 C25 C27 ! Nobs = 1 ... Value = -0.04 !