! Filename = 5sc_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 10:54:55 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 5sc_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 5SC BOND 1.390 0.020 C01 C02 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C01 C02 GEOMETRY 5SC BOND 1.388 0.020 C01 C05 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C01 C05 GEOMETRY 5SC BOND 1.891 0.020 C01 BR24 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C01 BR24 GEOMETRY 5SC BOND 1.372 0.020 C02 N03 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C02 N03 GEOMETRY 5SC BOND 1.338 0.020 C02 N06 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C02 N06 GEOMETRY 5SC BOND 1.400 0.020 N03 N04 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 N03 N04 GEOMETRY 5SC BOND 1.372 0.020 N03 C09 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 N03 C09 GEOMETRY 5SC BOND 1.313 0.020 N04 C05 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 N04 C05 GEOMETRY 5SC BOND 1.324 0.020 N06 C07 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 N06 C07 GEOMETRY 5SC BOND 1.406 0.020 C07 C08 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C07 C08 GEOMETRY 5SC BOND 1.482 0.020 C07 C11 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C07 C11 GEOMETRY 5SC BOND 1.365 0.020 C08 C09 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C08 C09 GEOMETRY 5SC BOND 1.379 0.020 C09 N10 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C09 N10 GEOMETRY 5SC BOND 1.465 0.020 N10 C12 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 N10 C12 GEOMETRY 5SC BOND 1.394 0.020 C11 C19 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C11 C19 GEOMETRY 5SC BOND 1.395 0.020 C11 C23 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C11 C23 GEOMETRY 5SC BOND 1.506 0.020 C12 C13 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C12 C13 GEOMETRY 5SC BOND 1.382 0.020 C13 C14 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C13 C14 GEOMETRY 5SC BOND 1.387 0.020 C13 C18 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C13 C18 GEOMETRY 5SC BOND 1.320 0.020 C14 N15 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C14 N15 GEOMETRY 5SC BOND 1.320 0.020 N15 C16 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 N15 C16 GEOMETRY 5SC BOND 1.416 0.020 N15 O26 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 N15 O26 GEOMETRY 5SC BOND 1.382 0.020 C16 C17 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C16 C17 GEOMETRY 5SC BOND 1.386 0.020 C17 C18 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C17 C18 GEOMETRY 5SC BOND 1.380 0.020 C19 C20 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C19 C20 GEOMETRY 5SC BOND 1.508 0.020 C19 C25 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C19 C25 GEOMETRY 5SC BOND 1.384 0.020 C20 C21 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C20 C21 GEOMETRY 5SC BOND 1.383 0.020 C21 C22 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C21 C22 GEOMETRY 5SC BOND 1.380 0.020 C22 C23 ! Nobs = 1 GEOMETRY 5SC BCORREL 0.000 10.000 C22 C23 ! ! ANGLE restraints ! GEOMETRY 5SC ANGLE 107.645 2.000 C02 C01 C05 ! Nobs = 1 GEOMETRY 5SC ANGLE 126.165 2.000 C02 C01 BR24 ! Nobs = 1 GEOMETRY 5SC ANGLE 126.190 2.000 C05 C01 BR24 ! Nobs = 1 GEOMETRY 5SC ANGLE 106.820 2.000 C01 C02 N03 ! Nobs = 1 GEOMETRY 5SC ANGLE 132.462 2.000 C01 C02 N06 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.719 2.000 N03 C02 N06 ! Nobs = 1 GEOMETRY 5SC ANGLE 107.678 2.000 C02 N03 N04 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.893 2.000 C02 N03 C09 ! Nobs = 1 GEOMETRY 5SC ANGLE 132.428 2.000 N04 N03 C09 ! Nobs = 1 GEOMETRY 5SC ANGLE 108.858 2.000 N03 N04 C05 ! Nobs = 1 GEOMETRY 5SC ANGLE 108.997 2.000 C01 C05 N04 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.914 2.000 C02 N06 C07 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.130 2.000 N06 C07 C08 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.900 2.000 N06 C07 C11 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.970 2.000 C08 C07 C11 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.327 2.000 C07 C08 C09 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.016 2.000 N03 C09 C08 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.487 2.000 N03 C09 N10 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.496 2.000 C08 C09 N10 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.034 2.000 C09 N10 C12 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.167 2.000 C07 C11 C19 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.107 2.000 C07 C11 C23 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.726 2.000 C19 C11 C23 ! Nobs = 1 GEOMETRY 5SC ANGLE 109.494 2.000 N10 C12 C13 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.426 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.412 2.000 C12 C13 C18 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.162 2.000 C14 C13 C18 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.760 2.000 C13 C14 N15 ! Nobs = 1 GEOMETRY 5SC ANGLE 121.684 2.000 C14 N15 C16 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.135 2.000 C14 N15 O26 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.181 2.000 C16 N15 O26 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.773 2.000 N15 C16 C17 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.164 2.000 C16 C17 C18 ! Nobs = 1 GEOMETRY 5SC ANGLE 118.457 2.000 C13 C18 C17 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.929 2.000 C11 C19 C20 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.007 2.000 C11 C19 C25 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.064 2.000 C20 C19 C25 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.086 2.000 C19 C20 C21 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.263 2.000 C20 C21 C22 ! Nobs = 1 GEOMETRY 5SC ANGLE 120.188 2.000 C21 C22 C23 ! Nobs = 1 GEOMETRY 5SC ANGLE 119.806 2.000 C11 C23 C22 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY 5SC PLANE 4 0.02 C05 C01 C02 N03 ! Torsion Nobs = 1 ... Value = 0.28 GEOMETRY 5SC PLANE 4 0.02 C05 C01 C02 N06 ! Torsion Nobs = 1 ... Value = -179.78 GEOMETRY 5SC PLANE 4 0.02 BR24 C01 C02 N03 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 5SC PLANE 4 0.02 BR24 C01 C02 N06 ! Torsion Nobs = 1 ... Value = -0.08 GEOMETRY 5SC PLANE 4 0.02 C02 C01 C05 N04 ! Torsion Nobs = 1 ... Value = -0.47 GEOMETRY 5SC PLANE 4 0.02 BR24 C01 C05 N04 ! Torsion Nobs = 1 ... Value = 179.82 GEOMETRY 5SC PLANE 4 0.02 C01 C02 N03 N04 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY 5SC PLANE 4 0.02 C01 C02 N03 C09 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY 5SC PLANE 4 0.02 N06 C02 N03 N04 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY 5SC PLANE 4 0.02 N06 C02 N03 C09 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY 5SC PLANE 4 0.02 C01 C02 N06 C07 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 5SC PLANE 4 0.02 N03 C02 N06 C07 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY 5SC PLANE 4 0.02 C02 N03 N04 C05 ! Torsion Nobs = 1 ... Value = -0.30 GEOMETRY 5SC PLANE 4 0.02 C09 N03 N04 C05 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY 5SC PLANE 4 0.02 C02 N03 C09 C08 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY 5SC PLANE 4 0.02 C02 N03 C09 N10 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY 5SC PLANE 4 0.02 N04 N03 C09 C08 ! Torsion Nobs = 1 ... Value = 179.94 GEOMETRY 5SC PLANE 4 0.02 N04 N03 C09 N10 ! Torsion Nobs = 1 ... Value = -0.07 GEOMETRY 5SC PLANE 4 0.02 N03 N04 C05 C01 ! Torsion Nobs = 1 ... Value = 0.47 GEOMETRY 5SC PLANE 4 0.02 C02 N06 C07 C08 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY 5SC PLANE 4 0.02 C02 N06 C07 C11 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY 5SC PLANE 4 0.02 N06 C07 C08 C09 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY 5SC PLANE 4 0.02 C11 C07 C08 C09 ! Torsion Nobs = 1 ... Value = 179.96 # GEOMETRY 5SC TORSION 1120 2.00 N06 C07 C11 C19 ! Nobs = 1 ... Value = 114.81 # GEOMETRY 5SC TORSION -1060 2.00 N06 C07 C11 C23 ! Nobs = 1 ... Value = -65.60 # GEOMETRY 5SC TORSION -1060 2.00 C08 C07 C11 C19 ! Nobs = 1 ... Value = -65.22 # GEOMETRY 5SC TORSION 1120 2.00 C08 C07 C11 C23 ! Nobs = 1 ... Value = 114.38 GEOMETRY 5SC PLANE 4 0.02 C07 C08 C09 N03 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY 5SC PLANE 4 0.02 C07 C08 C09 N10 ! Torsion Nobs = 1 ... Value = -179.94 GEOMETRY 5SC PLANE 4 0.02 N03 C09 N10 C12 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY 5SC PLANE 4 0.02 C08 C09 N10 C12 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY 5SC PLANE 4 0.02 C09 N10 C12 C13 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY 5SC PLANE 4 0.02 C07 C11 C19 C20 ! Torsion Nobs = 1 ... Value = 179.94 GEOMETRY 5SC PLANE 4 0.02 C07 C11 C19 C25 ! Torsion Nobs = 1 ... Value = -0.12 GEOMETRY 5SC PLANE 4 0.02 C23 C11 C19 C20 ! Torsion Nobs = 1 ... Value = 0.34 GEOMETRY 5SC PLANE 4 0.02 C23 C11 C19 C25 ! Torsion Nobs = 1 ... Value = -179.72 GEOMETRY 5SC PLANE 4 0.02 C07 C11 C23 C22 ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY 5SC PLANE 4 0.02 C19 C11 C23 C22 ! Torsion Nobs = 1 ... Value = -0.60 # GEOMETRY 5SC TORSION -1090 2.00 N10 C12 C13 C14 ! Nobs = 1 ... Value = -89.69 # GEOMETRY 5SC TORSION 1090 2.00 N10 C12 C13 C18 ! Nobs = 1 ... Value = 90.07 GEOMETRY 5SC PLANE 4 0.02 C12 C13 C14 N15 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY 5SC PLANE 4 0.02 C18 C13 C14 N15 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY 5SC PLANE 4 0.02 C12 C13 C18 C17 ! Torsion Nobs = 1 ... Value = -179.78 GEOMETRY 5SC PLANE 4 0.02 C14 C13 C18 C17 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY 5SC PLANE 4 0.02 C13 C14 N15 C16 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY 5SC PLANE 4 0.02 C13 C14 N15 O26 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY 5SC PLANE 4 0.02 C14 N15 C16 C17 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY 5SC PLANE 4 0.02 O26 N15 C16 C17 ! Torsion Nobs = 1 ... Value = -179.93 GEOMETRY 5SC PLANE 4 0.02 N15 C16 C17 C18 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY 5SC PLANE 4 0.02 C16 C17 C18 C13 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY 5SC PLANE 4 0.02 C11 C19 C20 C21 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY 5SC PLANE 4 0.02 C25 C19 C20 C21 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY 5SC PLANE 4 0.02 C19 C20 C21 C22 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY 5SC PLANE 4 0.02 C20 C21 C22 C23 ! Torsion Nobs = 1 ... Value = -0.28 GEOMETRY 5SC PLANE 4 0.02 C21 C22 C23 C11 ! Torsion Nobs = 1 ... Value = 0.57 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 5SC TRIGONAL 0 0.02 C01 C02 C05 BR24 ! Nobs = 1 ... Value = -0.16 GEOMETRY 5SC TRIGONAL 0 0.02 C02 C01 N03 N06 ! Nobs = 1 ... Value = -0.03 GEOMETRY 5SC TRIGONAL 0 0.02 N03 C02 N04 C09 ! Nobs = 1 ... Value = -0.01 GEOMETRY 5SC TRIGONAL 0 0.02 C07 N06 C08 C11 ! Nobs = 1 ... Value = -0.01 GEOMETRY 5SC TRIGONAL 0 0.02 C09 N03 C08 N10 ! Nobs = 1 ... Value = -0.01 GEOMETRY 5SC TRIGONAL 0 0.02 C11 C07 C19 C23 ! Nobs = 1 ... Value = -0.23 GEOMETRY 5SC TRIGONAL 0 0.02 C13 C12 C14 C18 ! Nobs = 1 ... Value = -0.14 GEOMETRY 5SC TRIGONAL 0 0.02 N15 C14 C16 O26 ! Nobs = 1 ... Value = -0.05 GEOMETRY 5SC TRIGONAL 0 0.02 C19 C11 C20 C25 ! Nobs = 1 ... Value = -0.03 !