! Filename = 442_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 08:09:51 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 442_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 442 BOND 1.428 0.020 O3 C8 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 O3 C8 GEOMETRY 442 BOND 1.429 0.020 C8 O2 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C8 O2 GEOMETRY 442 BOND 1.529 0.020 C8 C7 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C8 C7 GEOMETRY 442 BOND 1.506 0.020 C7 C5 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C7 C5 GEOMETRY 442 BOND 1.381 0.020 C5 C6 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C5 C6 GEOMETRY 442 BOND 1.383 0.020 C5 C4 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C5 C4 GEOMETRY 442 BOND 1.383 0.020 C6 C1 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C6 C1 GEOMETRY 442 BOND 1.382 0.020 C4 C3 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C4 C3 GEOMETRY 442 BOND 1.891 0.020 C3 BR2 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C3 BR2 GEOMETRY 442 BOND 1.389 0.020 C3 C2 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C3 C2 GEOMETRY 442 BOND 1.387 0.020 C2 C1 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C2 C1 GEOMETRY 442 BOND 1.359 0.020 C2 O4 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C2 O4 GEOMETRY 442 BOND 1.892 0.020 C1 BR1 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C1 BR1 GEOMETRY 442 BOND 1.358 0.020 O4 C11 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 O4 C11 GEOMETRY 442 BOND 1.386 0.020 C11 C12 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C11 C12 GEOMETRY 442 BOND 1.388 0.020 C11 C16 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C11 C16 GEOMETRY 442 BOND 1.381 0.020 C12 C13 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C12 C13 GEOMETRY 442 BOND 1.387 0.020 C13 C14 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C13 C14 GEOMETRY 442 BOND 1.506 0.020 C13 C17 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C13 C17 GEOMETRY 442 BOND 1.386 0.020 C14 C15 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C14 C15 GEOMETRY 442 BOND 1.360 0.020 C14 O ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C14 O GEOMETRY 442 BOND 1.380 0.020 C15 C16 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C15 C16 GEOMETRY 442 BOND 1.429 0.020 C17 O1 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C17 O1 GEOMETRY 442 BOND 1.468 0.020 C17 N28 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C17 N28 GEOMETRY 442 BOND 1.468 0.020 N28 C29 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 N28 C29 GEOMETRY 442 BOND 1.529 0.020 C29 C30 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C29 C30 GEOMETRY 442 BOND 1.507 0.020 C30 C31 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C30 C31 GEOMETRY 442 BOND 1.383 0.020 C31 C36 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C31 C36 GEOMETRY 442 BOND 1.381 0.020 C31 C32 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C31 C32 GEOMETRY 442 BOND 1.382 0.020 C36 C35 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C36 C35 GEOMETRY 442 BOND 1.381 0.020 C35 C34 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C35 C34 GEOMETRY 442 BOND 1.382 0.020 C32 C33 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C32 C33 GEOMETRY 442 BOND 1.384 0.020 C33 C34 ! Nobs = 1 GEOMETRY 442 BCORREL 0.000 10.000 C33 C34 ! ! ANGLE restraints ! GEOMETRY 442 ANGLE 109.490 2.000 O3 C8 O2 ! Nobs = 1 GEOMETRY 442 ANGLE 109.560 2.000 O3 C8 C7 ! Nobs = 1 GEOMETRY 442 ANGLE 109.474 2.000 O2 C8 C7 ! Nobs = 1 GEOMETRY 442 ANGLE 109.516 2.000 C8 C7 C5 ! Nobs = 1 GEOMETRY 442 ANGLE 119.936 2.000 C7 C5 C6 ! Nobs = 1 GEOMETRY 442 ANGLE 119.957 2.000 C7 C5 C4 ! Nobs = 1 GEOMETRY 442 ANGLE 120.106 2.000 C6 C5 C4 ! Nobs = 1 GEOMETRY 442 ANGLE 120.040 2.000 C5 C6 C1 ! Nobs = 1 GEOMETRY 442 ANGLE 120.121 2.000 C5 C4 C3 ! Nobs = 1 GEOMETRY 442 ANGLE 120.064 2.000 C4 C3 BR2 ! Nobs = 1 GEOMETRY 442 ANGLE 119.900 2.000 C4 C3 C2 ! Nobs = 1 GEOMETRY 442 ANGLE 120.036 2.000 BR2 C3 C2 ! Nobs = 1 GEOMETRY 442 ANGLE 119.825 2.000 C3 C2 C1 ! Nobs = 1 GEOMETRY 442 ANGLE 120.032 2.000 C3 C2 O4 ! Nobs = 1 GEOMETRY 442 ANGLE 120.143 2.000 C1 C2 O4 ! Nobs = 1 GEOMETRY 442 ANGLE 120.005 2.000 C6 C1 C2 ! Nobs = 1 GEOMETRY 442 ANGLE 120.014 2.000 C6 C1 BR1 ! Nobs = 1 GEOMETRY 442 ANGLE 119.981 2.000 C2 C1 BR1 ! Nobs = 1 GEOMETRY 442 ANGLE 106.806 2.000 C2 O4 C11 ! Nobs = 1 GEOMETRY 442 ANGLE 120.072 2.000 O4 C11 C12 ! Nobs = 1 GEOMETRY 442 ANGLE 120.013 2.000 O4 C11 C16 ! Nobs = 1 GEOMETRY 442 ANGLE 119.915 2.000 C12 C11 C16 ! Nobs = 1 GEOMETRY 442 ANGLE 120.095 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY 442 ANGLE 119.925 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY 442 ANGLE 120.050 2.000 C12 C13 C17 ! Nobs = 1 GEOMETRY 442 ANGLE 120.024 2.000 C14 C13 C17 ! Nobs = 1 GEOMETRY 442 ANGLE 120.026 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY 442 ANGLE 119.938 2.000 C13 C14 O ! Nobs = 1 GEOMETRY 442 ANGLE 120.036 2.000 C15 C14 O ! Nobs = 1 GEOMETRY 442 ANGLE 120.019 2.000 C14 C15 C16 ! Nobs = 1 GEOMETRY 442 ANGLE 120.019 2.000 C11 C16 C15 ! Nobs = 1 GEOMETRY 442 ANGLE 109.525 2.000 C13 C17 O1 ! Nobs = 1 GEOMETRY 442 ANGLE 109.480 2.000 C13 C17 N28 ! Nobs = 1 GEOMETRY 442 ANGLE 109.477 2.000 O1 C17 N28 ! Nobs = 1 GEOMETRY 442 ANGLE 106.785 2.000 C17 N28 C29 ! Nobs = 1 GEOMETRY 442 ANGLE 109.529 2.000 N28 C29 C30 ! Nobs = 1 GEOMETRY 442 ANGLE 109.490 2.000 C29 C30 C31 ! Nobs = 1 GEOMETRY 442 ANGLE 120.024 2.000 C30 C31 C36 ! Nobs = 1 GEOMETRY 442 ANGLE 120.026 2.000 C30 C31 C32 ! Nobs = 1 GEOMETRY 442 ANGLE 119.949 2.000 C36 C31 C32 ! Nobs = 1 GEOMETRY 442 ANGLE 119.983 2.000 C31 C36 C35 ! Nobs = 1 GEOMETRY 442 ANGLE 120.079 2.000 C36 C35 C34 ! Nobs = 1 GEOMETRY 442 ANGLE 120.094 2.000 C31 C32 C33 ! Nobs = 1 GEOMETRY 442 ANGLE 119.963 2.000 C32 C33 C34 ! Nobs = 1 GEOMETRY 442 ANGLE 119.931 2.000 C35 C34 C33 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY 442 PLANE 4 0.02 O3 C8 C7 C5 ! Torsion Nobs = 1 ... Value = 179.95 # GEOMETRY 442 TORSION -1060 2.00 O2 C8 C7 C5 ! Nobs = 1 ... Value = -59.97 # GEOMETRY 442 TORSION -1090 2.00 C8 C7 C5 C6 ! Nobs = 1 ... Value = -90.35 # GEOMETRY 442 TORSION 1090 2.00 C8 C7 C5 C4 ! Nobs = 1 ... Value = 89.99 GEOMETRY 442 PLANE 4 0.02 C7 C5 C6 C1 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY 442 PLANE 4 0.02 C4 C5 C6 C1 ! Torsion Nobs = 1 ... Value = -0.59 GEOMETRY 442 PLANE 4 0.02 C7 C5 C4 C3 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY 442 PLANE 4 0.02 C6 C5 C4 C3 ! Torsion Nobs = 1 ... Value = 0.31 GEOMETRY 442 PLANE 4 0.02 C5 C6 C1 C2 ! Torsion Nobs = 1 ... Value = 0.56 GEOMETRY 442 PLANE 4 0.02 C5 C6 C1 BR1 ! Torsion Nobs = 1 ... Value = -179.67 GEOMETRY 442 PLANE 4 0.02 C5 C4 C3 BR2 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY 442 PLANE 4 0.02 C5 C4 C3 C2 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY 442 PLANE 4 0.02 C4 C3 C2 C1 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY 442 PLANE 4 0.02 C4 C3 C2 O4 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 442 PLANE 4 0.02 BR2 C3 C2 C1 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY 442 PLANE 4 0.02 BR2 C3 C2 O4 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY 442 PLANE 4 0.02 C3 C2 C1 C6 ! Torsion Nobs = 1 ... Value = -0.26 GEOMETRY 442 PLANE 4 0.02 C3 C2 C1 BR1 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY 442 PLANE 4 0.02 O4 C2 C1 C6 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY 442 PLANE 4 0.02 O4 C2 C1 BR1 ! Torsion Nobs = 1 ... Value = -0.03 # GEOMETRY 442 TORSION 1090 2.00 C3 C2 O4 C11 ! Nobs = 1 ... Value = 90.02 # GEOMETRY 442 TORSION -1090 2.00 C1 C2 O4 C11 ! Nobs = 1 ... Value = -89.97 GEOMETRY 442 PLANE 4 0.02 C2 O4 C11 C12 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY 442 PLANE 4 0.02 C2 O4 C11 C16 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY 442 PLANE 4 0.02 O4 C11 C12 C13 ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY 442 PLANE 4 0.02 C16 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -0.55 GEOMETRY 442 PLANE 4 0.02 O4 C11 C16 C15 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 442 PLANE 4 0.02 C12 C11 C16 C15 ! Torsion Nobs = 1 ... Value = 0.29 GEOMETRY 442 PLANE 4 0.02 C11 C12 C13 C14 ! Torsion Nobs = 1 ... Value = 0.52 GEOMETRY 442 PLANE 4 0.02 C11 C12 C13 C17 ! Torsion Nobs = 1 ... Value = -179.76 GEOMETRY 442 PLANE 4 0.02 C12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = -0.23 GEOMETRY 442 PLANE 4 0.02 C12 C13 C14 O ! Torsion Nobs = 1 ... Value = 179.72 GEOMETRY 442 PLANE 4 0.02 C17 C13 C14 C15 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY 442 PLANE 4 0.02 C17 C13 C14 O ! Torsion Nobs = 1 ... Value = 0.00 # GEOMETRY 442 TORSION -1090 2.00 C12 C13 C17 O1 ! Nobs = 1 ... Value = -89.72 # GEOMETRY 442 TORSION 1090 2.00 C14 C13 C17 O1 ! Nobs = 1 ... Value = 89.99 GEOMETRY 442 PLANE 4 0.02 C13 C14 C15 C16 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY 442 PLANE 4 0.02 O C14 C15 C16 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY 442 PLANE 4 0.02 C14 C15 C16 C11 ! Torsion Nobs = 1 ... Value = 0.00 # GEOMETRY 442 TORSION -1090 2.00 O1 C17 N28 C29 ! Nobs = 1 ... Value = -89.95 GEOMETRY 442 PLANE 4 0.02 C17 N28 C29 C30 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY 442 PLANE 4 0.02 N28 C29 C30 C31 ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY 442 TORSION -1090 2.00 C29 C30 C31 C36 ! Nobs = 1 ... Value = -90.23 # GEOMETRY 442 TORSION 1090 2.00 C29 C30 C31 C32 ! Nobs = 1 ... Value = 90.06 GEOMETRY 442 PLANE 4 0.02 C30 C31 C36 C35 ! Torsion Nobs = 1 ... Value = 179.82 GEOMETRY 442 PLANE 4 0.02 C32 C31 C36 C35 ! Torsion Nobs = 1 ... Value = -0.46 GEOMETRY 442 PLANE 4 0.02 C30 C31 C32 C33 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 442 PLANE 4 0.02 C36 C31 C32 C33 ! Torsion Nobs = 1 ... Value = 0.32 GEOMETRY 442 PLANE 4 0.02 C31 C36 C35 C34 ! Torsion Nobs = 1 ... Value = 0.36 GEOMETRY 442 PLANE 4 0.02 C36 C35 C34 C33 ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY 442 PLANE 4 0.02 C31 C32 C33 C34 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY 442 PLANE 4 0.02 C32 C33 C34 C35 ! Torsion Nobs = 1 ... Value = -0.04 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 442 CHIRAL 1 1 C8 O3 O2 C7 ! Nobs = 1 ... Value = 36.11 GEOMETRY 442 TRIGONAL 0 0.02 C5 C7 C6 C4 ! Nobs = 1 ... Value = 0.19 GEOMETRY 442 TRIGONAL 0 0.02 C3 C4 BR2 C2 ! Nobs = 1 ... Value = -0.01 GEOMETRY 442 TRIGONAL 0 0.02 C2 C3 C1 O4 ! Nobs = 1 ... Value = 0.01 GEOMETRY 442 TRIGONAL 0 0.02 C1 C6 C2 BR1 ! Nobs = 1 ... Value = -0.15 GEOMETRY 442 TRIGONAL 0 0.02 C11 O4 C12 C16 ! Nobs = 1 ... Value = 0.17 GEOMETRY 442 TRIGONAL 0 0.02 C13 C12 C14 C17 ! Nobs = 1 ... Value = -0.17 GEOMETRY 442 TRIGONAL 0 0.02 C14 C13 C15 O ! Nobs = 1 ... Value = -0.03 GEOMETRY 442 CHIRAL 1 1 C17 C13 O1 N28 ! Nobs = 1 ... Value = 35.27 GEOMETRY 442 TRIGONAL 0 0.02 C31 C30 C36 C32 ! Nobs = 1 ... Value = 0.16 !