! Filename = hmd_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 06:52:00 2008 for A. Nonymous ! Auto-generated by XPLO2D from file hmd_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 HMD BOND 1.891 0.020 BR1 C1 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 BR1 C1 GEOMETRY HMD BOND 1.216 0.020 O1 C5 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 O1 C5 GEOMETRY HMD BOND 1.214 0.020 O2 C10 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 O2 C10 GEOMETRY HMD BOND 1.340 0.020 N1 C1 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N1 C1 GEOMETRY HMD BOND 1.298 0.020 N1 C4 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N1 C4 GEOMETRY HMD BOND 1.340 0.020 N2 C5 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N2 C5 GEOMETRY HMD BOND 1.407 0.020 N2 C6 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N2 C6 GEOMETRY HMD BOND 1.349 0.020 N3 C10 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N3 C10 GEOMETRY HMD BOND 1.322 0.020 N3 C11 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N3 C11 GEOMETRY HMD BOND 1.299 0.020 N4 C9 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N4 C9 GEOMETRY HMD BOND 1.369 0.020 N4 C11 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N4 C11 GEOMETRY HMD BOND 1.359 0.020 N5 C11 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 N5 C11 GEOMETRY HMD BOND 1.340 0.020 C1 C2 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C1 C2 GEOMETRY HMD BOND 1.512 0.020 C2 C3 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C2 C3 GEOMETRY HMD BOND 1.498 0.020 C3 C4 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C3 C4 GEOMETRY HMD BOND 1.539 0.020 C3 C8 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C3 C8 GEOMETRY HMD BOND 1.467 0.020 C4 C5 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C4 C5 GEOMETRY HMD BOND 1.507 0.020 C6 C7 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C6 C7 GEOMETRY HMD BOND 1.539 0.020 C7 C8 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C7 C8 GEOMETRY HMD BOND 1.507 0.020 C8 C9 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C8 C9 GEOMETRY HMD BOND 1.504 0.020 C9 C10 ! Nobs = 1 GEOMETRY HMD BCORREL 0.000 10.000 C9 C10 ! ! ANGLE restraints ! GEOMETRY HMD ANGLE 112.951 2.000 C1 N1 C4 ! Nobs = 1 GEOMETRY HMD ANGLE 123.832 2.000 C5 N2 C6 ! Nobs = 1 GEOMETRY HMD ANGLE 108.382 2.000 C10 N3 C11 ! Nobs = 1 GEOMETRY HMD ANGLE 109.269 2.000 C9 N4 C11 ! Nobs = 1 GEOMETRY HMD ANGLE 123.774 2.000 BR1 C1 N1 ! Nobs = 1 GEOMETRY HMD ANGLE 123.765 2.000 BR1 C1 C2 ! Nobs = 1 GEOMETRY HMD ANGLE 112.461 2.000 N1 C1 C2 ! Nobs = 1 GEOMETRY HMD ANGLE 104.536 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY HMD ANGLE 103.209 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY HMD ANGLE 110.775 2.000 C2 C3 C8 ! Nobs = 1 GEOMETRY HMD ANGLE 111.053 2.000 C4 C3 C8 ! Nobs = 1 GEOMETRY HMD ANGLE 106.497 2.000 N1 C4 C3 ! Nobs = 1 GEOMETRY HMD ANGLE 128.653 2.000 N1 C4 C5 ! Nobs = 1 GEOMETRY HMD ANGLE 124.841 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY HMD ANGLE 120.747 2.000 O1 C5 N2 ! Nobs = 1 GEOMETRY HMD ANGLE 120.735 2.000 O1 C5 C4 ! Nobs = 1 GEOMETRY HMD ANGLE 118.518 2.000 N2 C5 C4 ! Nobs = 1 GEOMETRY HMD ANGLE 124.814 2.000 N2 C6 C7 ! Nobs = 1 GEOMETRY HMD ANGLE 112.324 2.000 C6 C7 C8 ! Nobs = 1 GEOMETRY HMD ANGLE 109.697 2.000 C3 C8 C7 ! Nobs = 1 GEOMETRY HMD ANGLE 109.409 2.000 C3 C8 C9 ! Nobs = 1 GEOMETRY HMD ANGLE 109.444 2.000 C7 C8 C9 ! Nobs = 1 GEOMETRY HMD ANGLE 127.089 2.000 N4 C9 C8 ! Nobs = 1 GEOMETRY HMD ANGLE 105.809 2.000 N4 C9 C10 ! Nobs = 1 GEOMETRY HMD ANGLE 127.101 2.000 C8 C9 C10 ! Nobs = 1 GEOMETRY HMD ANGLE 127.290 2.000 O2 C10 N3 ! Nobs = 1 GEOMETRY HMD ANGLE 127.223 2.000 O2 C10 C9 ! Nobs = 1 GEOMETRY HMD ANGLE 105.487 2.000 N3 C10 C9 ! Nobs = 1 GEOMETRY HMD ANGLE 111.051 2.000 N3 C11 N4 ! Nobs = 1 GEOMETRY HMD ANGLE 124.457 2.000 N3 C11 N5 ! Nobs = 1 GEOMETRY HMD ANGLE 124.492 2.000 N4 C11 N5 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY HMD PLANE 4 0.02 C4 N1 C1 BR1 ! Torsion Nobs = 1 ... Value = -177.13 GEOMETRY HMD PLANE 4 0.02 C4 N1 C1 C2 ! Torsion Nobs = 1 ... Value = 2.96 GEOMETRY HMD PLANE 4 0.02 C1 N1 C4 C3 ! Torsion Nobs = 1 ... Value = -5.57 GEOMETRY HMD PLANE 4 0.02 C1 N1 C4 C5 ! Torsion Nobs = 1 ... Value = 173.37 GEOMETRY HMD PLANE 4 0.02 C11 N3 C10 O2 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY HMD PLANE 4 0.02 C11 N3 C10 C9 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY HMD PLANE 4 0.02 C10 N3 C11 N4 ! Torsion Nobs = 1 ... Value = 0.23 GEOMETRY HMD PLANE 4 0.02 C10 N3 C11 N5 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY HMD PLANE 4 0.02 C11 N4 C9 C8 ! Torsion Nobs = 1 ... Value = -179.82 GEOMETRY HMD PLANE 4 0.02 C11 N4 C9 C10 ! Torsion Nobs = 1 ... Value = 0.45 GEOMETRY HMD PLANE 4 0.02 C9 N4 C11 N3 ! Torsion Nobs = 1 ... Value = -0.45 GEOMETRY HMD PLANE 4 0.02 C9 N4 C11 N5 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY HMD PLANE 4 0.02 BR1 C1 C2 C3 ! Torsion Nobs = 1 ... Value = -178.79 GEOMETRY HMD PLANE 4 0.02 N1 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 1.12 GEOMETRY HMD PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = -4.09 # GEOMETRY HMD TORSION -1120 2.00 C1 C2 C3 C8 ! Nobs = 1 ... Value = -123.02 GEOMETRY HMD PLANE 4 0.02 C2 C3 C4 N1 ! Torsion Nobs = 1 ... Value = 5.80 GEOMETRY HMD PLANE 4 0.02 C2 C3 C4 C5 ! Torsion Nobs = 1 ... Value = -173.19 # GEOMETRY HMD TORSION 1120 2.00 C8 C3 C4 N1 ! Nobs = 1 ... Value = 124.54 # GEOMETRY HMD TORSION -1060 2.00 C8 C3 C4 C5 ! Nobs = 1 ... Value = -54.45 # GEOMETRY HMD TORSION 1090 2.00 C2 C3 C8 C7 ! Nobs = 1 ... Value = 83.41 # GEOMETRY HMD TORSION 1060 2.00 N1 C4 C5 O1 ! Nobs = 1 ... Value = 61.42 # GEOMETRY HMD TORSION -1120 2.00 N1 C4 C5 N2 ! Nobs = 1 ... Value = -118.59 # GEOMETRY HMD TORSION -1120 2.00 C3 C4 C5 O1 ! Nobs = 1 ... Value = -119.82 # GEOMETRY HMD TORSION 1060 2.00 C3 C4 C5 N2 ! Nobs = 1 ... Value = 60.17 # GEOMETRY HMD TORSION 1090 2.00 C6 C7 C8 C3 ! Nobs = 1 ... Value = 82.94 # GEOMETRY HMD TORSION 1120 2.00 C3 C8 C9 N4 ! Nobs = 1 ... Value = 114.94 # GEOMETRY HMD TORSION -1060 2.00 C3 C8 C9 C10 ! Nobs = 1 ... Value = -65.38 GEOMETRY HMD PLANE 4 0.02 C7 C8 C9 N4 ! Torsion Nobs = 1 ... Value = -5.29 GEOMETRY HMD PLANE 4 0.02 C7 C8 C9 C10 ! Torsion Nobs = 1 ... Value = 174.39 GEOMETRY HMD PLANE 4 0.02 N4 C9 C10 O2 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY HMD PLANE 4 0.02 N4 C9 C10 N3 ! Torsion Nobs = 1 ... Value = -0.31 GEOMETRY HMD PLANE 4 0.02 C8 C9 C10 O2 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY HMD PLANE 4 0.02 C8 C9 C10 N3 ! Torsion Nobs = 1 ... Value = 179.95 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY HMD TRIGONAL 0 0.02 C1 BR1 N1 C2 ! Nobs = 1 ... Value = -0.05 GEOMETRY HMD CHIRAL 1 1 C3 C8 C4 C2 ! Nobs = 1 ... Value = 34.69 GEOMETRY HMD TRIGONAL 0 0.02 C4 N1 C3 C5 ! Nobs = 1 ... Value = -0.53 GEOMETRY HMD TRIGONAL 0 0.02 C5 O1 N2 C4 ! Nobs = 1 ... Value = -0.01 GEOMETRY HMD CHIRAL 1 1 C8 C9 C7 C3 ! Nobs = 1 ... Value = 35.00 GEOMETRY HMD TRIGONAL 0 0.02 C9 N4 C8 C10 ! Nobs = 1 ... Value = 0.18 GEOMETRY HMD TRIGONAL 0 0.02 C10 O2 N3 C9 ! Nobs = 1 ... Value = 0.00 GEOMETRY HMD TRIGONAL 0 0.02 C11 N3 N4 N5 ! Nobs = 1 ... Value = -0.10 !