! Filename = fg1_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 21:25:07 2008 for A. Nonymous ! Auto-generated by XPLO2D from file fg1_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 FG1 BOND 1.342 0.020 O30 C27 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 O30 C27 GEOMETRY FG1 BOND 1.214 0.020 C27 O28 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C27 O28 GEOMETRY FG1 BOND 1.517 0.020 C27 C26 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C27 C26 GEOMETRY FG1 BOND 1.221 0.020 C26 O29 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C26 O29 GEOMETRY FG1 BOND 1.393 0.020 C26 N25 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C26 N25 GEOMETRY FG1 BOND 1.396 0.020 N25 C22 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 N25 C22 GEOMETRY FG1 BOND 1.395 0.020 C22 C23 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C22 C23 GEOMETRY FG1 BOND 1.395 0.020 C22 C21 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C22 C21 GEOMETRY FG1 BOND 1.396 0.020 C23 C24 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C23 C24 GEOMETRY FG1 BOND 1.386 0.020 C24 C19 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C24 C19 GEOMETRY FG1 BOND 1.386 0.020 C19 C20 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C19 C20 GEOMETRY FG1 BOND 1.510 0.020 C19 C18 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C19 C18 GEOMETRY FG1 BOND 1.394 0.020 C20 C21 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C20 C21 GEOMETRY FG1 BOND 1.527 0.020 C18 C17 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C18 C17 GEOMETRY FG1 BOND 1.444 0.020 C17 N16 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C17 N16 GEOMETRY FG1 BOND 1.387 0.020 N16 C12 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 N16 C12 GEOMETRY FG1 BOND 1.230 0.020 C12 O13 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C12 O13 GEOMETRY FG1 BOND 1.525 0.020 C12 C11 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C12 C11 GEOMETRY FG1 BOND 1.440 0.020 C11 N10 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C11 N10 GEOMETRY FG1 BOND 1.525 0.020 C11 C14 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C11 C14 GEOMETRY FG1 BOND 1.390 0.020 N10 C8 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 N10 C8 GEOMETRY FG1 BOND 1.229 0.020 C8 O9 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C8 O9 GEOMETRY FG1 BOND 1.518 0.020 C8 C7 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C8 C7 GEOMETRY FG1 BOND 1.523 0.020 C7 C6 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C7 C6 GEOMETRY FG1 BOND 1.442 0.020 C6 N5 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C6 N5 GEOMETRY FG1 BOND 1.387 0.020 N5 C3 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 N5 C3 GEOMETRY FG1 BOND 1.229 0.020 C3 O4 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C3 O4 GEOMETRY FG1 BOND 1.504 0.020 C3 C2 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C3 C2 GEOMETRY FG1 BOND 1.938 0.020 C2 BR1 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C2 BR1 GEOMETRY FG1 BOND 1.423 0.020 C14 O15 ! Nobs = 1 GEOMETRY FG1 BCORREL 0.000 10.000 C14 O15 ! ! ANGLE restraints ! GEOMETRY FG1 ANGLE 126.623 2.000 O30 C27 O28 ! Nobs = 1 GEOMETRY FG1 ANGLE 110.209 2.000 O30 C27 C26 ! Nobs = 1 GEOMETRY FG1 ANGLE 123.168 2.000 O28 C27 C26 ! Nobs = 1 GEOMETRY FG1 ANGLE 118.308 2.000 C27 C26 O29 ! Nobs = 1 GEOMETRY FG1 ANGLE 112.414 2.000 C27 C26 N25 ! Nobs = 1 GEOMETRY FG1 ANGLE 129.278 2.000 O29 C26 N25 ! Nobs = 1 GEOMETRY FG1 ANGLE 127.886 2.000 C26 N25 C22 ! Nobs = 1 GEOMETRY FG1 ANGLE 119.965 2.000 N25 C22 C23 ! Nobs = 1 GEOMETRY FG1 ANGLE 120.036 2.000 N25 C22 C21 ! Nobs = 1 GEOMETRY FG1 ANGLE 119.999 2.000 C23 C22 C21 ! Nobs = 1 GEOMETRY FG1 ANGLE 119.992 2.000 C22 C23 C24 ! Nobs = 1 GEOMETRY FG1 ANGLE 119.326 2.000 C23 C24 C19 ! Nobs = 1 GEOMETRY FG1 ANGLE 121.308 2.000 C24 C19 C20 ! Nobs = 1 GEOMETRY FG1 ANGLE 119.330 2.000 C24 C19 C18 ! Nobs = 1 GEOMETRY FG1 ANGLE 119.362 2.000 C20 C19 C18 ! Nobs = 1 GEOMETRY FG1 ANGLE 119.336 2.000 C19 C20 C21 ! Nobs = 1 GEOMETRY FG1 ANGLE 120.038 2.000 C22 C21 C20 ! Nobs = 1 GEOMETRY FG1 ANGLE 112.940 2.000 C19 C18 C17 ! Nobs = 1 GEOMETRY FG1 ANGLE 112.568 2.000 C18 C17 N16 ! Nobs = 1 GEOMETRY FG1 ANGLE 122.817 2.000 C17 N16 C12 ! Nobs = 1 GEOMETRY FG1 ANGLE 124.841 2.000 N16 C12 O13 ! Nobs = 1 GEOMETRY FG1 ANGLE 112.139 2.000 N16 C12 C11 ! Nobs = 1 GEOMETRY FG1 ANGLE 122.990 2.000 O13 C12 C11 ! Nobs = 1 GEOMETRY FG1 ANGLE 108.208 2.000 C12 C11 N10 ! Nobs = 1 GEOMETRY FG1 ANGLE 111.963 2.000 C12 C11 C14 ! Nobs = 1 GEOMETRY FG1 ANGLE 111.734 2.000 N10 C11 C14 ! Nobs = 1 GEOMETRY FG1 ANGLE 123.029 2.000 C11 N10 C8 ! Nobs = 1 GEOMETRY FG1 ANGLE 125.046 2.000 N10 C8 O9 ! Nobs = 1 GEOMETRY FG1 ANGLE 111.755 2.000 N10 C8 C7 ! Nobs = 1 GEOMETRY FG1 ANGLE 123.199 2.000 O9 C8 C7 ! Nobs = 1 GEOMETRY FG1 ANGLE 112.510 2.000 C8 C7 C6 ! Nobs = 1 GEOMETRY FG1 ANGLE 109.779 2.000 C7 C6 N5 ! Nobs = 1 GEOMETRY FG1 ANGLE 122.722 2.000 C6 N5 C3 ! Nobs = 1 GEOMETRY FG1 ANGLE 125.194 2.000 N5 C3 O4 ! Nobs = 1 GEOMETRY FG1 ANGLE 112.937 2.000 N5 C3 C2 ! Nobs = 1 GEOMETRY FG1 ANGLE 121.865 2.000 O4 C3 C2 ! Nobs = 1 GEOMETRY FG1 ANGLE 106.564 2.000 C3 C2 BR1 ! Nobs = 1 GEOMETRY FG1 ANGLE 110.289 2.000 C11 C14 O15 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY FG1 PLANE 4 0.02 O30 C27 C26 O29 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY FG1 PLANE 4 0.02 O30 C27 C26 N25 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY FG1 PLANE 4 0.02 O28 C27 C26 O29 ! Torsion Nobs = 1 ... Value = -179.89 GEOMETRY FG1 PLANE 4 0.02 O28 C27 C26 N25 ! Torsion Nobs = 1 ... Value = 0.10 GEOMETRY FG1 PLANE 4 0.02 C27 C26 N25 C22 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY FG1 PLANE 4 0.02 O29 C26 N25 C22 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY FG1 PLANE 4 0.02 C26 N25 C22 C23 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY FG1 PLANE 4 0.02 C26 N25 C22 C21 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY FG1 PLANE 4 0.02 N25 C22 C23 C24 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY FG1 PLANE 4 0.02 C21 C22 C23 C24 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY FG1 PLANE 4 0.02 N25 C22 C21 C20 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY FG1 PLANE 4 0.02 C23 C22 C21 C20 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY FG1 PLANE 4 0.02 C22 C23 C24 C19 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY FG1 PLANE 4 0.02 C23 C24 C19 C20 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY FG1 PLANE 4 0.02 C23 C24 C19 C18 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY FG1 PLANE 4 0.02 C24 C19 C20 C21 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY FG1 PLANE 4 0.02 C18 C19 C20 C21 ! Torsion Nobs = 1 ... Value = -179.98 # GEOMETRY FG1 TORSION -1090 2.00 C24 C19 C18 C17 ! Nobs = 1 ... Value = -89.98 # GEOMETRY FG1 TORSION 1090 2.00 C20 C19 C18 C17 ! Nobs = 1 ... Value = 89.99 GEOMETRY FG1 PLANE 4 0.02 C19 C20 C21 C22 ! Torsion Nobs = 1 ... Value = 0.02 # GEOMETRY FG1 TORSION 1060 2.00 C19 C18 C17 N16 ! Nobs = 1 ... Value = 61.16 # GEOMETRY FG1 TORSION 1090 2.00 C18 C17 N16 C12 ! Nobs = 1 ... Value = 89.96 GEOMETRY FG1 PLANE 4 0.02 C17 N16 C12 O13 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY FG1 PLANE 4 0.02 C17 N16 C12 C11 ! Torsion Nobs = 1 ... Value = -178.02 # GEOMETRY FG1 TORSION -1090 2.00 N16 C12 C11 C14 ! Nobs = 1 ... Value = -93.18 # GEOMETRY FG1 TORSION 1090 2.00 O13 C12 C11 C14 ! Nobs = 1 ... Value = 88.73 # GEOMETRY FG1 TORSION 1090 2.00 C14 C11 N10 C8 ! Nobs = 1 ... Value = 89.46 # GEOMETRY FG1 TORSION -1060 2.00 C12 C11 C14 O15 ! Nobs = 1 ... Value = -60.27 # GEOMETRY FG1 TORSION 1060 2.00 N10 C11 C14 O15 ! Nobs = 1 ... Value = 61.29 GEOMETRY FG1 PLANE 4 0.02 C11 N10 C8 O9 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY FG1 PLANE 4 0.02 C11 N10 C8 C7 ! Torsion Nobs = 1 ... Value = 179.91 # GEOMETRY FG1 TORSION 1060 2.00 C8 C7 C6 N5 ! Nobs = 1 ... Value = 60.64 # GEOMETRY FG1 TORSION 1090 2.00 C7 C6 N5 C3 ! Nobs = 1 ... Value = 90.03 GEOMETRY FG1 PLANE 4 0.02 C6 N5 C3 O4 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY FG1 PLANE 4 0.02 C6 N5 C3 C2 ! Torsion Nobs = 1 ... Value = -179.21 # GEOMETRY FG1 TORSION 1120 2.00 N5 C3 C2 BR1 ! Nobs = 1 ... Value = 118.50 # GEOMETRY FG1 TORSION -1060 2.00 O4 C3 C2 BR1 ! Nobs = 1 ... Value = -60.75 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY FG1 TRIGONAL 0 0.02 C27 O30 O28 C26 ! Nobs = 1 ... Value = 0.05 GEOMETRY FG1 TRIGONAL 0 0.02 C26 C27 O29 N25 ! Nobs = 1 ... Value = -0.01 GEOMETRY FG1 TRIGONAL 0 0.02 C22 N25 C23 C21 ! Nobs = 1 ... Value = 0.00 GEOMETRY FG1 TRIGONAL 0 0.02 C19 C24 C20 C18 ! Nobs = 1 ... Value = -0.02 GEOMETRY FG1 TRIGONAL 0 0.02 C12 N16 O13 C11 ! Nobs = 1 ... Value = 1.30 GEOMETRY FG1 CHIRAL 1 1 C11 C12 N10 C14 ! Nobs = 1 ... Value = 32.69 GEOMETRY FG1 TRIGONAL 0 0.02 C8 N10 O9 C7 ! Nobs = 1 ... Value = -0.10 GEOMETRY FG1 TRIGONAL 0 0.02 C3 N5 O4 C2 ! Nobs = 1 ... Value = 0.52 !