! Filename = pnp_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 12:14:14 2008 for A. Nonymous ! Auto-generated by XPLO2D from file pnp_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 PNP BOND 1.392 0.020 C1 C2 ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 C1 C2 GEOMETRY PNP BOND 1.393 0.020 C1 C6 ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 C1 C6 GEOMETRY PNP BOND 1.355 0.020 C1 O1P ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 C1 O1P GEOMETRY PNP BOND 1.364 0.020 C2 C3 ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 C2 C3 GEOMETRY PNP BOND 1.408 0.020 C3 C4 ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 C3 C4 GEOMETRY PNP BOND 1.407 0.020 C4 C5 ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 C4 C5 GEOMETRY PNP BOND 1.340 0.020 C4 N ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 C4 N GEOMETRY PNP BOND 1.364 0.020 C5 C6 ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 C5 C6 GEOMETRY PNP BOND 1.822 0.020 CM P ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 CM P GEOMETRY PNP BOND 1.216 0.020 N O1N ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 N O1N GEOMETRY PNP BOND 1.218 0.020 N O2N ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 N O2N GEOMETRY PNP BOND 1.609 0.020 P O1P ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 P O1P GEOMETRY PNP BOND 1.481 0.020 P O2P ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 P O2P GEOMETRY PNP BOND 1.609 0.020 P O3P ! Nobs = 1 GEOMETRY PNP BCORREL 0.000 10.000 P O3P ! ! ANGLE restraints ! GEOMETRY PNP ANGLE 120.380 2.000 C2 C1 C6 ! Nobs = 1 GEOMETRY PNP ANGLE 119.826 2.000 C2 C1 O1P ! Nobs = 1 GEOMETRY PNP ANGLE 119.794 2.000 C6 C1 O1P ! Nobs = 1 GEOMETRY PNP ANGLE 120.197 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY PNP ANGLE 119.797 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY PNP ANGLE 119.647 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY PNP ANGLE 120.157 2.000 C3 C4 N ! Nobs = 1 GEOMETRY PNP ANGLE 120.196 2.000 C5 C4 N ! Nobs = 1 GEOMETRY PNP ANGLE 119.833 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY PNP ANGLE 120.145 2.000 C1 C6 C5 ! Nobs = 1 GEOMETRY PNP ANGLE 119.987 2.000 C4 N O1N ! Nobs = 1 GEOMETRY PNP ANGLE 120.000 2.000 C4 N O2N ! Nobs = 1 GEOMETRY PNP ANGLE 120.013 2.000 O1N N O2N ! Nobs = 1 GEOMETRY PNP ANGLE 109.559 2.000 CM P O1P ! Nobs = 1 GEOMETRY PNP ANGLE 109.467 2.000 CM P O2P ! Nobs = 1 GEOMETRY PNP ANGLE 109.481 2.000 CM P O3P ! Nobs = 1 GEOMETRY PNP ANGLE 109.441 2.000 O1P P O2P ! Nobs = 1 GEOMETRY PNP ANGLE 109.456 2.000 O1P P O3P ! Nobs = 1 GEOMETRY PNP ANGLE 109.423 2.000 O2P P O3P ! Nobs = 1 GEOMETRY PNP ANGLE 106.865 2.000 C1 O1P P ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY PNP PLANE 4 0.02 C6 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 0.18 GEOMETRY PNP PLANE 4 0.02 O1P C1 C2 C3 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY PNP PLANE 4 0.02 C2 C1 C6 C5 ! Torsion Nobs = 1 ... Value = -0.44 GEOMETRY PNP PLANE 4 0.02 O1P C1 C6 C5 ! Torsion Nobs = 1 ... Value = 179.73 # GEOMETRY PNP TORSION 1090 2.00 C2 C1 O1P P ! Nobs = 1 ... Value = 89.95 # GEOMETRY PNP TORSION -1090 2.00 C6 C1 O1P P ! Nobs = 1 ... Value = -90.23 GEOMETRY PNP PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY PNP PLANE 4 0.02 C2 C3 C4 C5 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY PNP PLANE 4 0.02 C2 C3 C4 N ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY PNP PLANE 4 0.02 C3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = -0.32 GEOMETRY PNP PLANE 4 0.02 N C4 C5 C6 ! Torsion Nobs = 1 ... Value = 179.77 GEOMETRY PNP PLANE 4 0.02 C3 C4 N O1N ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY PNP PLANE 4 0.02 C3 C4 N O2N ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY PNP PLANE 4 0.02 C5 C4 N O1N ! Torsion Nobs = 1 ... Value = -0.08 GEOMETRY PNP PLANE 4 0.02 C5 C4 N O2N ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY PNP PLANE 4 0.02 C4 C5 C6 C1 ! Torsion Nobs = 1 ... Value = 0.51 GEOMETRY PNP PLANE 4 0.02 CM P O1P C1 ! Torsion Nobs = 1 ... Value = 180.00 # GEOMETRY PNP TORSION 1060 2.00 O2P P O1P C1 ! Nobs = 1 ... Value = 59.97 # GEOMETRY PNP TORSION -1060 2.00 O3P P O1P C1 ! Nobs = 1 ... Value = -59.95 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY PNP TRIGONAL 0 0.02 C1 C2 C6 O1P ! Nobs = 1 ... Value = -0.10 GEOMETRY PNP TRIGONAL 0 0.02 C4 C3 C5 N ! Nobs = 1 ... Value = -0.05 GEOMETRY PNP TRIGONAL 0 0.02 N C4 O1N O2N ! Nobs = 1 ... Value = 0.03 GEOMETRY PNP CHIRAL 1 1 P CM O1P O2P ! Nobs = 1 ... Value = 33.32 !