! Filename = dud_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 17:08:17 2008 for A. Nonymous ! Auto-generated by XPLO2D from file dud_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 DUD BOND 1.345 0.020 N1 C2 ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 N1 C2 GEOMETRY DUD BOND 1.368 0.020 N1 C6 ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 N1 C6 GEOMETRY DUD BOND 1.464 0.020 N1 C1' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 N1 C1' GEOMETRY DUD BOND 1.347 0.020 C2 N3 ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C2 N3 GEOMETRY DUD BOND 1.216 0.020 C2 O2 ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C2 O2 GEOMETRY DUD BOND 1.348 0.020 N3 C4 ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 N3 C4 GEOMETRY DUD BOND 1.415 0.020 C4 C5 ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C4 C5 GEOMETRY DUD BOND 1.218 0.020 C4 O4 ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C4 O4 GEOMETRY DUD BOND 1.351 0.020 C5 C6 ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C5 C6 GEOMETRY DUD BOND 1.543 0.020 C1' C2' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C1' C2' GEOMETRY DUD BOND 1.445 0.020 C1' O4' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C1' O4' GEOMETRY DUD BOND 1.545 0.020 C2' C3' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C2' C3' GEOMETRY DUD BOND 1.545 0.020 C3' C4' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C3' C4' GEOMETRY DUD BOND 1.429 0.020 C3' O3' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C3' O3' GEOMETRY DUD BOND 1.446 0.020 C4' O4' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C4' O4' GEOMETRY DUD BOND 1.529 0.020 C4' C5' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C4' C5' GEOMETRY DUD BOND 1.429 0.020 C5' O5' ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 C5' O5' GEOMETRY DUD BOND 1.609 0.020 O5' PA ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 O5' PA GEOMETRY DUD BOND 1.480 0.020 PA O1A ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 PA O1A GEOMETRY DUD BOND 1.609 0.020 PA O2A ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 PA O2A GEOMETRY DUD BOND 1.609 0.020 PA O3A ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 PA O3A GEOMETRY DUD BOND 1.610 0.020 O3A PB ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 O3A PB GEOMETRY DUD BOND 1.479 0.020 PB O1B ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 PB O1B GEOMETRY DUD BOND 1.610 0.020 PB O2B ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 PB O2B GEOMETRY DUD BOND 1.609 0.020 PB O3B ! Nobs = 1 GEOMETRY DUD BCORREL 0.000 10.000 PB O3B ! ! ANGLE restraints ! GEOMETRY DUD ANGLE 120.620 2.000 C2 N1 C6 ! Nobs = 1 GEOMETRY DUD ANGLE 119.645 2.000 C2 N1 C1' ! Nobs = 1 GEOMETRY DUD ANGLE 119.734 2.000 C6 N1 C1' ! Nobs = 1 GEOMETRY DUD ANGLE 120.926 2.000 N1 C2 N3 ! Nobs = 1 GEOMETRY DUD ANGLE 119.588 2.000 N1 C2 O2 ! Nobs = 1 GEOMETRY DUD ANGLE 119.484 2.000 N3 C2 O2 ! Nobs = 1 GEOMETRY DUD ANGLE 120.245 2.000 C2 N3 C4 ! Nobs = 1 GEOMETRY DUD ANGLE 119.428 2.000 N3 C4 C5 ! Nobs = 1 GEOMETRY DUD ANGLE 120.299 2.000 N3 C4 O4 ! Nobs = 1 GEOMETRY DUD ANGLE 120.273 2.000 C5 C4 O4 ! Nobs = 1 GEOMETRY DUD ANGLE 119.069 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY DUD ANGLE 119.710 2.000 N1 C6 C5 ! Nobs = 1 GEOMETRY DUD ANGLE 110.400 2.000 N1 C1' C2' ! Nobs = 1 GEOMETRY DUD ANGLE 110.499 2.000 N1 C1' O4' ! Nobs = 1 GEOMETRY DUD ANGLE 104.831 2.000 C2' C1' O4' ! Nobs = 1 GEOMETRY DUD ANGLE 104.103 2.000 C1' C2' C3' ! Nobs = 1 GEOMETRY DUD ANGLE 104.135 2.000 C2' C3' C4' ! Nobs = 1 GEOMETRY DUD ANGLE 110.544 2.000 C2' C3' O3' ! Nobs = 1 GEOMETRY DUD ANGLE 110.560 2.000 C4' C3' O3' ! Nobs = 1 GEOMETRY DUD ANGLE 104.738 2.000 C3' C4' O4' ! Nobs = 1 GEOMETRY DUD ANGLE 110.688 2.000 C3' C4' C5' ! Nobs = 1 GEOMETRY DUD ANGLE 110.371 2.000 O4' C4' C5' ! Nobs = 1 GEOMETRY DUD ANGLE 105.355 2.000 C1' O4' C4' ! Nobs = 1 GEOMETRY DUD ANGLE 109.530 2.000 C4' C5' O5' ! Nobs = 1 GEOMETRY DUD ANGLE 106.837 2.000 C5' O5' PA ! Nobs = 1 GEOMETRY DUD ANGLE 109.438 2.000 O5' PA O1A ! Nobs = 1 GEOMETRY DUD ANGLE 109.485 2.000 O5' PA O2A ! Nobs = 1 GEOMETRY DUD ANGLE 109.485 2.000 O5' PA O3A ! Nobs = 1 GEOMETRY DUD ANGLE 109.483 2.000 O1A PA O2A ! Nobs = 1 GEOMETRY DUD ANGLE 109.490 2.000 O1A PA O3A ! Nobs = 1 GEOMETRY DUD ANGLE 109.447 2.000 O2A PA O3A ! Nobs = 1 GEOMETRY DUD ANGLE 106.828 2.000 PA O3A PB ! Nobs = 1 GEOMETRY DUD ANGLE 109.465 2.000 O3A PB O1B ! Nobs = 1 GEOMETRY DUD ANGLE 109.497 2.000 O3A PB O2B ! Nobs = 1 GEOMETRY DUD ANGLE 109.484 2.000 O3A PB O3B ! Nobs = 1 GEOMETRY DUD ANGLE 109.437 2.000 O1B PB O2B ! Nobs = 1 GEOMETRY DUD ANGLE 109.497 2.000 O1B PB O3B ! Nobs = 1 GEOMETRY DUD ANGLE 109.447 2.000 O2B PB O3B ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY DUD PLANE 4 0.02 C6 N1 C2 N3 ! Torsion Nobs = 1 ... Value = -0.60 GEOMETRY DUD PLANE 4 0.02 C6 N1 C2 O2 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY DUD PLANE 4 0.02 C1' N1 C2 N3 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY DUD PLANE 4 0.02 C1' N1 C2 O2 ! Torsion Nobs = 1 ... Value = 0.35 GEOMETRY DUD PLANE 4 0.02 C2 N1 C6 C5 ! Torsion Nobs = 1 ... Value = 0.28 GEOMETRY DUD PLANE 4 0.02 C1' N1 C6 C5 ! Torsion Nobs = 1 ... Value = 179.94 # GEOMETRY DUD TORSION -1060 2.00 C2 N1 C1' C2' ! Nobs = 1 ... Value = -60.35 # GEOMETRY DUD TORSION 1060 2.00 C2 N1 C1' O4' ! Nobs = 1 ... Value = 55.15 # GEOMETRY DUD TORSION 1120 2.00 C6 N1 C1' C2' ! Nobs = 1 ... Value = 119.98 # GEOMETRY DUD TORSION -1120 2.00 C6 N1 C1' O4' ! Nobs = 1 ... Value = -124.51 GEOMETRY DUD PLANE 4 0.02 N1 C2 N3 C4 ! Torsion Nobs = 1 ... Value = 0.62 GEOMETRY DUD PLANE 4 0.02 O2 C2 N3 C4 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY DUD PLANE 4 0.02 C2 N3 C4 C5 ! Torsion Nobs = 1 ... Value = -0.31 GEOMETRY DUD PLANE 4 0.02 C2 N3 C4 O4 ! Torsion Nobs = 1 ... Value = 179.70 GEOMETRY DUD PLANE 4 0.02 N3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY DUD PLANE 4 0.02 O4 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY DUD PLANE 4 0.02 C4 C5 C6 N1 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY DUD PLANE 4 0.02 C1' C2' C3' C4' ! Torsion Nobs = 1 ... Value = -0.09 # GEOMETRY DUD TORSION 1120 2.00 C1' C2' C3' O3' ! Nobs = 1 ... Value = 118.67 # GEOMETRY DUD TORSION 1090 2.00 O3' C3' C4' C5' ! Nobs = 1 ... Value = 98.52 GEOMETRY DUD PLANE 4 0.02 C3' C4' C5' O5' ! Torsion Nobs = 1 ... Value = 176.91 # GEOMETRY DUD TORSION 1060 2.00 O4' C4' C5' O5' ! Nobs = 1 ... Value = 61.43 GEOMETRY DUD PLANE 4 0.02 C4' C5' O5' PA ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY DUD TORSION 1060 2.00 C5' O5' PA O1A ! Nobs = 1 ... Value = 60.00 # GEOMETRY DUD TORSION -1060 2.00 C5' O5' PA O2A ! Nobs = 1 ... Value = -60.00 GEOMETRY DUD PLANE 4 0.02 C5' O5' PA O3A ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY DUD PLANE 4 0.02 O5' PA O3A PB ! Torsion Nobs = 1 ... Value = -179.98 # GEOMETRY DUD TORSION -1060 2.00 O1A PA O3A PB ! Nobs = 1 ... Value = -60.00 # GEOMETRY DUD TORSION 1060 2.00 O2A PA O3A PB ! Nobs = 1 ... Value = 60.01 # GEOMETRY DUD TORSION 1060 2.00 PA O3A PB O1B ! Nobs = 1 ... Value = 60.01 GEOMETRY DUD PLANE 4 0.02 PA O3A PB O2B ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY DUD TORSION -1060 2.00 PA O3A PB O3B ! Nobs = 1 ... Value = -60.02 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY DUD TRIGONAL 0 0.02 N1 C2 C6 C1' ! Nobs = 1 ... Value = 0.20 GEOMETRY DUD TRIGONAL 0 0.02 C2 N1 N3 O2 ! Nobs = 1 ... Value = 0.35 GEOMETRY DUD TRIGONAL 0 0.02 C4 N3 C5 O4 ! Nobs = 1 ... Value = 0.01 GEOMETRY DUD CHIRAL 1 1 C1' N1 C2' O4' ! Nobs = 1 ... Value = 36.91 GEOMETRY DUD CHIRAL 1 1 C3' C2' C4' O3' ! Nobs = 1 ... Value = 33.59 GEOMETRY DUD CHIRAL 1 1 C4' C5' O4' C3' ! Nobs = 1 ... Value = 34.97 GEOMETRY DUD CHIRAL 1 1 PA O2A O1A O5' ! Nobs = 1 ... Value = 35.84 GEOMETRY DUD CHIRAL 1 1 PB O3A O1B O2B ! Nobs = 1 ... Value = 35.86 !