! Filename = hm2_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 06:44:28 2008 for A. Nonymous ! Auto-generated by XPLO2D from file hm2_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 HM2 BOND 1.316 0.020 N1 C1 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 N1 C1 GEOMETRY HM2 BOND 1.327 0.020 N1 C5 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 N1 C5 GEOMETRY HM2 BOND 1.326 0.020 N2 C6 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 N2 C6 GEOMETRY HM2 BOND 1.327 0.020 N2 C7 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 N2 C7 GEOMETRY HM2 BOND 1.325 0.020 N3 C6 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 N3 C6 GEOMETRY HM2 BOND 1.324 0.020 N3 C8 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 N3 C8 GEOMETRY HM2 BOND 1.386 0.020 N4 C7 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 N4 C7 GEOMETRY HM2 BOND 1.465 0.020 N4 C10 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 N4 C10 GEOMETRY HM2 BOND 1.384 0.020 C1 C2 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C1 C2 GEOMETRY HM2 BOND 1.387 0.020 C2 C3 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C2 C3 GEOMETRY HM2 BOND 1.384 0.020 C3 C4 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C3 C4 GEOMETRY HM2 BOND 1.392 0.020 C4 C5 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C4 C5 GEOMETRY HM2 BOND 1.484 0.020 C5 C6 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C5 C6 GEOMETRY HM2 BOND 1.399 0.020 C7 C9 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C7 C9 GEOMETRY HM2 BOND 1.382 0.020 C8 C9 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C8 C9 GEOMETRY HM2 BOND 1.507 0.020 C8 C18 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C8 C18 GEOMETRY HM2 BOND 1.736 0.020 C9 CL1 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C9 CL1 GEOMETRY HM2 BOND 1.530 0.020 C10 C11 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C10 C11 GEOMETRY HM2 BOND 1.507 0.020 C11 C12 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C11 C12 GEOMETRY HM2 BOND 1.383 0.020 C12 C13 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C12 C13 GEOMETRY HM2 BOND 1.383 0.020 C12 C17 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C12 C17 GEOMETRY HM2 BOND 1.383 0.020 C13 C14 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C13 C14 GEOMETRY HM2 BOND 1.382 0.020 C14 C15 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C14 C15 GEOMETRY HM2 BOND 1.382 0.020 C15 C16 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C15 C16 GEOMETRY HM2 BOND 1.382 0.020 C16 C17 ! Nobs = 1 GEOMETRY HM2 BCORREL 0.000 10.000 C16 C17 ! ! ANGLE restraints ! GEOMETRY HM2 ANGLE 121.670 2.000 C1 N1 C5 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.651 2.000 C6 N2 C7 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.934 2.000 C6 N3 C8 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.969 2.000 C7 N4 C10 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.846 2.000 N1 C1 C2 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.369 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY HM2 ANGLE 118.472 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.131 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.508 2.000 N1 C5 C4 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.703 2.000 N1 C5 C6 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.788 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY HM2 ANGLE 121.668 2.000 N2 C6 N3 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.213 2.000 N2 C6 C5 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.119 2.000 N3 C6 C5 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.526 2.000 N2 C7 N4 ! Nobs = 1 GEOMETRY HM2 ANGLE 118.991 2.000 N2 C7 C9 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.482 2.000 N4 C7 C9 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.271 2.000 N3 C8 C9 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.338 2.000 N3 C8 C18 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.389 2.000 C9 C8 C18 ! Nobs = 1 GEOMETRY HM2 ANGLE 118.481 2.000 C7 C9 C8 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.760 2.000 C7 C9 CL1 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.756 2.000 C8 C9 CL1 ! Nobs = 1 GEOMETRY HM2 ANGLE 109.452 2.000 N4 C10 C11 ! Nobs = 1 GEOMETRY HM2 ANGLE 109.450 2.000 C10 C11 C12 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.949 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.024 2.000 C11 C12 C17 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.026 2.000 C13 C12 C17 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.949 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.021 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.984 2.000 C14 C15 C16 ! Nobs = 1 GEOMETRY HM2 ANGLE 120.036 2.000 C15 C16 C17 ! Nobs = 1 GEOMETRY HM2 ANGLE 119.982 2.000 C12 C17 C16 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY HM2 PLANE 4 0.02 C5 N1 C1 C2 ! Torsion Nobs = 1 ... Value = 0.67 GEOMETRY HM2 PLANE 4 0.02 C1 N1 C5 C4 ! Torsion Nobs = 1 ... Value = -0.67 GEOMETRY HM2 PLANE 4 0.02 C1 N1 C5 C6 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY HM2 PLANE 4 0.02 C7 N2 C6 N3 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY HM2 PLANE 4 0.02 C7 N2 C6 C5 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY HM2 PLANE 4 0.02 C6 N2 C7 N4 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY HM2 PLANE 4 0.02 C6 N2 C7 C9 ! Torsion Nobs = 1 ... Value = -0.33 GEOMETRY HM2 PLANE 4 0.02 C8 N3 C6 N2 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY HM2 PLANE 4 0.02 C8 N3 C6 C5 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY HM2 PLANE 4 0.02 C6 N3 C8 C9 ! Torsion Nobs = 1 ... Value = 0.33 GEOMETRY HM2 PLANE 4 0.02 C6 N3 C8 C18 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY HM2 PLANE 4 0.02 C10 N4 C7 N2 ! Torsion Nobs = 1 ... Value = -0.10 GEOMETRY HM2 PLANE 4 0.02 C10 N4 C7 C9 ! Torsion Nobs = 1 ... Value = -179.71 GEOMETRY HM2 PLANE 4 0.02 C7 N4 C10 C11 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY HM2 PLANE 4 0.02 N1 C1 C2 C3 ! Torsion Nobs = 1 ... Value = -0.35 GEOMETRY HM2 PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY HM2 PLANE 4 0.02 C2 C3 C4 C5 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY HM2 PLANE 4 0.02 C3 C4 C5 N1 ! Torsion Nobs = 1 ... Value = 0.35 GEOMETRY HM2 PLANE 4 0.02 C3 C4 C5 C6 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY HM2 PLANE 4 0.02 N1 C5 C6 N2 ! Torsion Nobs = 1 ... Value = -0.35 GEOMETRY HM2 PLANE 4 0.02 N1 C5 C6 N3 ! Torsion Nobs = 1 ... Value = 179.70 GEOMETRY HM2 PLANE 4 0.02 C4 C5 C6 N2 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY HM2 PLANE 4 0.02 C4 C5 C6 N3 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY HM2 PLANE 4 0.02 N2 C7 C9 C8 ! Torsion Nobs = 1 ... Value = 0.65 GEOMETRY HM2 PLANE 4 0.02 N2 C7 C9 CL1 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY HM2 PLANE 4 0.02 N4 C7 C9 C8 ! Torsion Nobs = 1 ... Value = -179.73 GEOMETRY HM2 PLANE 4 0.02 N4 C7 C9 CL1 ! Torsion Nobs = 1 ... Value = -0.34 GEOMETRY HM2 PLANE 4 0.02 N3 C8 C9 C7 ! Torsion Nobs = 1 ... Value = -0.65 GEOMETRY HM2 PLANE 4 0.02 N3 C8 C9 CL1 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY HM2 PLANE 4 0.02 C18 C8 C9 C7 ! Torsion Nobs = 1 ... Value = 179.69 GEOMETRY HM2 PLANE 4 0.02 C18 C8 C9 CL1 ! Torsion Nobs = 1 ... Value = 0.30 GEOMETRY HM2 PLANE 4 0.02 N4 C10 C11 C12 ! Torsion Nobs = 1 ... Value = -180.00 # GEOMETRY HM2 TORSION 1090 2.00 C10 C11 C12 C13 ! Nobs = 1 ... Value = 90.00 # GEOMETRY HM2 TORSION -1090 2.00 C10 C11 C12 C17 ! Nobs = 1 ... Value = -90.27 GEOMETRY HM2 PLANE 4 0.02 C11 C12 C13 C14 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY HM2 PLANE 4 0.02 C17 C12 C13 C14 ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY HM2 PLANE 4 0.02 C11 C12 C17 C16 ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY HM2 PLANE 4 0.02 C13 C12 C17 C16 ! Torsion Nobs = 1 ... Value = -0.47 GEOMETRY HM2 PLANE 4 0.02 C12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY HM2 PLANE 4 0.02 C13 C14 C15 C16 ! Torsion Nobs = 1 ... Value = -0.07 GEOMETRY HM2 PLANE 4 0.02 C14 C15 C16 C17 ! Torsion Nobs = 1 ... Value = -0.17 GEOMETRY HM2 PLANE 4 0.02 C15 C16 C17 C12 ! Torsion Nobs = 1 ... Value = 0.44 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY HM2 TRIGONAL 0 0.02 C5 N1 C4 C6 ! Nobs = 1 ... Value = 0.21 GEOMETRY HM2 TRIGONAL 0 0.02 C6 N2 N3 C5 ! Nobs = 1 ... Value = 0.03 GEOMETRY HM2 TRIGONAL 0 0.02 C7 N2 N4 C9 ! Nobs = 1 ... Value = -0.22 GEOMETRY HM2 TRIGONAL 0 0.02 C8 N3 C9 C18 ! Nobs = 1 ... Value = -0.20 GEOMETRY HM2 TRIGONAL 0 0.02 C9 C7 C8 CL1 ! Nobs = 1 ... Value = -0.37 GEOMETRY HM2 TRIGONAL 0 0.02 C12 C11 C13 C17 ! Nobs = 1 ... Value = -0.16 !