! Filename = asv_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 20:47:07 2008 for A. Nonymous ! Auto-generated by XPLO2D from file asv_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 ASV BOND 1.507 0.020 C1 C2 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C1 C2 GEOMETRY ASV BOND 1.208 0.020 C1 O19 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C1 O19 GEOMETRY ASV BOND 1.342 0.020 C1 O20 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C1 O20 GEOMETRY ASV BOND 1.529 0.020 C2 C3 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C2 C3 GEOMETRY ASV BOND 1.467 0.020 C2 N14 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C2 N14 GEOMETRY ASV BOND 1.530 0.020 C3 C4 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C3 C4 GEOMETRY ASV BOND 1.529 0.020 C4 C7 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C4 C7 GEOMETRY ASV BOND 1.506 0.020 C7 C10 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C7 C10 GEOMETRY ASV BOND 1.346 0.020 C10 N11 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C10 N11 GEOMETRY ASV BOND 1.214 0.020 C10 O15 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C10 O15 GEOMETRY ASV BOND 1.465 0.020 N11 C12 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 N11 C12 GEOMETRY ASV BOND 1.506 0.020 C12 C13 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C12 C13 GEOMETRY ASV BOND 1.530 0.020 C12 C16 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C12 C16 GEOMETRY ASV BOND 1.213 0.020 C13 O18 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C13 O18 GEOMETRY ASV BOND 1.347 0.020 C13 N29 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C13 N29 GEOMETRY ASV BOND 1.814 0.020 C16 S17 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C16 S17 GEOMETRY ASV BOND 1.465 0.020 N29 C30 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 N29 C30 GEOMETRY ASV BOND 1.506 0.020 C30 C31 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C30 C31 GEOMETRY ASV BOND 1.507 0.020 C30 C32 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C30 C32 GEOMETRY ASV BOND 1.208 0.020 C31 O42 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C31 O42 GEOMETRY ASV BOND 1.343 0.020 C31 O43 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C31 O43 GEOMETRY ASV BOND 1.310 0.020 C32 C33 ! Nobs = 1 GEOMETRY ASV BCORREL 0.000 10.000 C32 C33 ! ! ANGLE restraints ! GEOMETRY ASV ANGLE 119.969 2.000 C2 C1 O19 ! Nobs = 1 GEOMETRY ASV ANGLE 120.033 2.000 C2 C1 O20 ! Nobs = 1 GEOMETRY ASV ANGLE 119.999 2.000 O19 C1 O20 ! Nobs = 1 GEOMETRY ASV ANGLE 109.491 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY ASV ANGLE 109.497 2.000 C1 C2 N14 ! Nobs = 1 GEOMETRY ASV ANGLE 109.491 2.000 C3 C2 N14 ! Nobs = 1 GEOMETRY ASV ANGLE 109.510 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY ASV ANGLE 109.511 2.000 C3 C4 C7 ! Nobs = 1 GEOMETRY ASV ANGLE 109.510 2.000 C4 C7 C10 ! Nobs = 1 GEOMETRY ASV ANGLE 120.073 2.000 C7 C10 N11 ! Nobs = 1 GEOMETRY ASV ANGLE 120.003 2.000 C7 C10 O15 ! Nobs = 1 GEOMETRY ASV ANGLE 119.925 2.000 N11 C10 O15 ! Nobs = 1 GEOMETRY ASV ANGLE 120.090 2.000 C10 N11 C12 ! Nobs = 1 GEOMETRY ASV ANGLE 109.528 2.000 N11 C12 C13 ! Nobs = 1 GEOMETRY ASV ANGLE 109.517 2.000 N11 C12 C16 ! Nobs = 1 GEOMETRY ASV ANGLE 109.491 2.000 C13 C12 C16 ! Nobs = 1 GEOMETRY ASV ANGLE 119.992 2.000 C12 C13 O18 ! Nobs = 1 GEOMETRY ASV ANGLE 120.082 2.000 C12 C13 N29 ! Nobs = 1 GEOMETRY ASV ANGLE 119.926 2.000 O18 C13 N29 ! Nobs = 1 GEOMETRY ASV ANGLE 109.499 2.000 C12 C16 S17 ! Nobs = 1 GEOMETRY ASV ANGLE 120.083 2.000 C13 N29 C30 ! Nobs = 1 GEOMETRY ASV ANGLE 109.483 2.000 N29 C30 C31 ! Nobs = 1 GEOMETRY ASV ANGLE 109.505 2.000 N29 C30 C32 ! Nobs = 1 GEOMETRY ASV ANGLE 109.460 2.000 C31 C30 C32 ! Nobs = 1 GEOMETRY ASV ANGLE 120.050 2.000 C30 C31 O42 ! Nobs = 1 GEOMETRY ASV ANGLE 120.002 2.000 C30 C31 O43 ! Nobs = 1 GEOMETRY ASV ANGLE 119.948 2.000 O42 C31 O43 ! Nobs = 1 GEOMETRY ASV ANGLE 119.976 2.000 C30 C32 C33 ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY ASV TORSION 1090 2.00 O19 C1 C2 C3 ! Nobs = 1 ... Value = 90.08 # GEOMETRY ASV TORSION -1090 2.00 O20 C1 C2 C3 ! Nobs = 1 ... Value = -89.97 GEOMETRY ASV PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = -179.99 # GEOMETRY ASV TORSION -1060 2.00 N14 C2 C3 C4 ! Nobs = 1 ... Value = -59.94 GEOMETRY ASV PLANE 4 0.02 C2 C3 C4 C7 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY ASV PLANE 4 0.02 C3 C4 C7 C10 ! Torsion Nobs = 1 ... Value = 179.92 GEOMETRY ASV PLANE 4 0.02 C4 C7 C10 N11 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY ASV PLANE 4 0.02 C4 C7 C10 O15 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY ASV PLANE 4 0.02 C7 C10 N11 C12 ! Torsion Nobs = 1 ... Value = -179.92 GEOMETRY ASV PLANE 4 0.02 O15 C10 N11 C12 ! Torsion Nobs = 1 ... Value = 0.05 # GEOMETRY ASV TORSION 1090 2.00 C10 N11 C12 C16 ! Nobs = 1 ... Value = 89.90 GEOMETRY ASV PLANE 4 0.02 N11 C12 C13 O18 ! Torsion Nobs = 1 ... Value = -0.08 GEOMETRY ASV PLANE 4 0.02 N11 C12 C13 N29 ! Torsion Nobs = 1 ... Value = 179.96 # GEOMETRY ASV TORSION 1120 2.00 C16 C12 C13 O18 ! Nobs = 1 ... Value = 120.03 # GEOMETRY ASV TORSION -1060 2.00 C16 C12 C13 N29 ! Nobs = 1 ... Value = -59.93 # GEOMETRY ASV TORSION -1060 2.00 N11 C12 C16 S17 ! Nobs = 1 ... Value = -59.90 GEOMETRY ASV PLANE 4 0.02 C13 C12 C16 S17 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY ASV PLANE 4 0.02 C12 C13 N29 C30 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY ASV PLANE 4 0.02 O18 C13 N29 C30 ! Torsion Nobs = 1 ... Value = 0.05 # GEOMETRY ASV TORSION 1090 2.00 C13 N29 C30 C31 ! Nobs = 1 ... Value = 89.94 # GEOMETRY ASV TORSION 1090 2.00 C32 C30 C31 O42 ! Nobs = 1 ... Value = 89.96 # GEOMETRY ASV TORSION -1090 2.00 C32 C30 C31 O43 ! Nobs = 1 ... Value = -89.94 # GEOMETRY ASV TORSION 1120 2.00 N29 C30 C32 C33 ! Nobs = 1 ... Value = 119.92 # GEOMETRY ASV TORSION -1120 2.00 C31 C30 C32 C33 ! Nobs = 1 ... Value = -120.05 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY ASV TRIGONAL 0 0.02 C1 C2 O19 O20 ! Nobs = 1 ... Value = -0.03 GEOMETRY ASV CHIRAL 1 1 C2 N14 C3 C1 ! Nobs = 1 ... Value = 34.77 GEOMETRY ASV TRIGONAL 0 0.02 C10 C7 N11 O15 ! Nobs = 1 ... Value = 0.01 GEOMETRY ASV CHIRAL 1 1 C12 C16 C13 N11 ! Nobs = 1 ... Value = 35.61 GEOMETRY ASV TRIGONAL 0 0.02 C13 C12 O18 N29 ! Nobs = 1 ... Value = 0.02 GEOMETRY ASV CHIRAL 1 1 C30 N29 C31 C32 ! Nobs = 1 ... Value = 35.45 GEOMETRY ASV TRIGONAL 0 0.02 C31 C30 O42 O43 ! Nobs = 1 ... Value = 0.06 !