! Filename = imz_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 10:40:27 2008 for A. Nonymous ! Auto-generated by XPLO2D from file imz_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 IMZ BOND 1.508 0.020 C4 C40 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C4 C40 GEOMETRY IMZ BOND 1.469 0.020 C4 N3 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C4 N3 GEOMETRY IMZ BOND 1.541 0.020 C4 C5 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C4 C5 GEOMETRY IMZ BOND 1.382 0.020 C40 C45 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C40 C45 GEOMETRY IMZ BOND 1.382 0.020 C40 C41 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C40 C41 GEOMETRY IMZ BOND 1.382 0.020 C45 C44 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C45 C44 GEOMETRY IMZ BOND 1.383 0.020 C44 C43 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C44 C43 GEOMETRY IMZ BOND 1.382 0.020 C41 C42 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C41 C42 GEOMETRY IMZ BOND 1.384 0.020 C42 C43 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C42 C43 GEOMETRY IMZ BOND 1.890 0.020 C43 BR43 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C43 BR43 GEOMETRY IMZ BOND 1.293 0.020 N3 C2 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 N3 C2 GEOMETRY IMZ BOND 1.477 0.020 C2 C20 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C2 C20 GEOMETRY IMZ BOND 1.377 0.020 C2 N1 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C2 N1 GEOMETRY IMZ BOND 1.401 0.020 C20 C26 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C20 C26 GEOMETRY IMZ BOND 1.396 0.020 C20 C21 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C20 C21 GEOMETRY IMZ BOND 1.358 0.020 C26 O26 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C26 O26 GEOMETRY IMZ BOND 1.384 0.020 C26 C25 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C26 C25 GEOMETRY IMZ BOND 1.429 0.020 O26 C27 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 O26 C27 GEOMETRY IMZ BOND 1.530 0.020 C27 C28 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C27 C28 GEOMETRY IMZ BOND 1.387 0.020 C25 C23 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C25 C23 GEOMETRY IMZ BOND 1.377 0.020 C21 C22 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C21 C22 GEOMETRY IMZ BOND 1.391 0.020 C22 C23 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C22 C23 GEOMETRY IMZ BOND 1.358 0.020 C23 O23 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C23 O23 GEOMETRY IMZ BOND 1.429 0.020 O23 C24 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 O23 C24 GEOMETRY IMZ BOND 1.348 0.020 N1 C10 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 N1 C10 GEOMETRY IMZ BOND 1.473 0.020 N1 C5 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 N1 C5 GEOMETRY IMZ BOND 1.215 0.020 C10 O10 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C10 O10 GEOMETRY IMZ BOND 1.348 0.020 C10 N10 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C10 N10 GEOMETRY IMZ BOND 1.472 0.020 N10 C15 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 N10 C15 GEOMETRY IMZ BOND 1.472 0.020 N10 C11 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 N10 C11 GEOMETRY IMZ BOND 1.532 0.020 C15 C14 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C15 C14 GEOMETRY IMZ BOND 1.467 0.020 C14 N13 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C14 N13 GEOMETRY IMZ BOND 1.468 0.020 N13 C13 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 N13 C13 GEOMETRY IMZ BOND 1.467 0.020 N13 C12 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 N13 C12 GEOMETRY IMZ BOND 1.530 0.020 C13 C16 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C13 C16 GEOMETRY IMZ BOND 1.429 0.020 C16 O17 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C16 O17 GEOMETRY IMZ BOND 1.528 0.020 C11 C12 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C11 C12 GEOMETRY IMZ BOND 1.507 0.020 C5 C50 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C5 C50 GEOMETRY IMZ BOND 1.383 0.020 C50 C51 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C50 C51 GEOMETRY IMZ BOND 1.383 0.020 C50 C55 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C50 C55 GEOMETRY IMZ BOND 1.382 0.020 C51 C52 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C51 C52 GEOMETRY IMZ BOND 1.383 0.020 C52 C53 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C52 C53 GEOMETRY IMZ BOND 1.382 0.020 C55 C54 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C55 C54 GEOMETRY IMZ BOND 1.383 0.020 C54 C53 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C54 C53 GEOMETRY IMZ BOND 1.891 0.020 C53 BR53 ! Nobs = 1 GEOMETRY IMZ BCORREL 0.000 10.000 C53 BR53 ! ! ANGLE restraints ! GEOMETRY IMZ ANGLE 110.475 2.000 C40 C4 N3 ! Nobs = 1 GEOMETRY IMZ ANGLE 110.620 2.000 C40 C4 C5 ! Nobs = 1 GEOMETRY IMZ ANGLE 104.188 2.000 N3 C4 C5 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.975 2.000 C4 C40 C45 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.951 2.000 C4 C40 C41 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.074 2.000 C45 C40 C41 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.946 2.000 C40 C45 C44 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.066 2.000 C45 C44 C43 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.994 2.000 C40 C41 C42 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.990 2.000 C41 C42 C43 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.929 2.000 C44 C43 C42 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.043 2.000 C44 C43 BR43 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.028 2.000 C42 C43 BR43 ! Nobs = 1 GEOMETRY IMZ ANGLE 110.159 2.000 C4 N3 C2 ! Nobs = 1 GEOMETRY IMZ ANGLE 122.962 2.000 N3 C2 C20 ! Nobs = 1 GEOMETRY IMZ ANGLE 114.090 2.000 N3 C2 N1 ! Nobs = 1 GEOMETRY IMZ ANGLE 122.948 2.000 C20 C2 N1 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.119 2.000 C2 C20 C26 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.094 2.000 C2 C20 C21 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.785 2.000 C26 C20 C21 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.103 2.000 C20 C26 O26 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.789 2.000 C20 C26 C25 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.107 2.000 O26 C26 C25 ! Nobs = 1 GEOMETRY IMZ ANGLE 106.754 2.000 C26 O26 C27 ! Nobs = 1 GEOMETRY IMZ ANGLE 109.421 2.000 O26 C27 C28 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.041 2.000 C26 C25 C23 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.957 2.000 C20 C21 C22 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.195 2.000 C21 C22 C23 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.230 2.000 C25 C23 C22 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.922 2.000 C25 C23 O23 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.848 2.000 C22 C23 O23 ! Nobs = 1 GEOMETRY IMZ ANGLE 106.788 2.000 C23 O23 C24 ! Nobs = 1 GEOMETRY IMZ ANGLE 125.917 2.000 C2 N1 C10 ! Nobs = 1 GEOMETRY IMZ ANGLE 108.233 2.000 C2 N1 C5 ! Nobs = 1 GEOMETRY IMZ ANGLE 125.848 2.000 C10 N1 C5 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.998 2.000 N1 C10 O10 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.978 2.000 N1 C10 N10 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.024 2.000 O10 C10 N10 ! Nobs = 1 GEOMETRY IMZ ANGLE 121.034 2.000 C10 N10 C15 ! Nobs = 1 GEOMETRY IMZ ANGLE 121.108 2.000 C10 N10 C11 ! Nobs = 1 GEOMETRY IMZ ANGLE 117.857 2.000 C15 N10 C11 ! Nobs = 1 GEOMETRY IMZ ANGLE 108.386 2.000 N10 C15 C14 ! Nobs = 1 GEOMETRY IMZ ANGLE 109.611 2.000 C15 C14 N13 ! Nobs = 1 GEOMETRY IMZ ANGLE 106.705 2.000 C14 N13 C13 ! Nobs = 1 GEOMETRY IMZ ANGLE 107.394 2.000 C14 N13 C12 ! Nobs = 1 GEOMETRY IMZ ANGLE 106.727 2.000 C13 N13 C12 ! Nobs = 1 GEOMETRY IMZ ANGLE 109.500 2.000 N13 C13 C16 ! Nobs = 1 GEOMETRY IMZ ANGLE 109.456 2.000 C13 C16 O17 ! Nobs = 1 GEOMETRY IMZ ANGLE 108.612 2.000 N10 C11 C12 ! Nobs = 1 GEOMETRY IMZ ANGLE 109.711 2.000 N13 C12 C11 ! Nobs = 1 GEOMETRY IMZ ANGLE 103.328 2.000 C4 C5 N1 ! Nobs = 1 GEOMETRY IMZ ANGLE 110.630 2.000 C4 C5 C50 ! Nobs = 1 GEOMETRY IMZ ANGLE 110.602 2.000 N1 C5 C50 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.001 2.000 C5 C50 C51 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.999 2.000 C5 C50 C55 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.999 2.000 C51 C50 C55 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.980 2.000 C50 C51 C52 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.011 2.000 C51 C52 C53 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.032 2.000 C50 C55 C54 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.967 2.000 C55 C54 C53 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.009 2.000 C52 C53 C54 ! Nobs = 1 GEOMETRY IMZ ANGLE 119.988 2.000 C52 C53 BR53 ! Nobs = 1 GEOMETRY IMZ ANGLE 120.003 2.000 C54 C53 BR53 ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY IMZ TORSION -1120 2.00 C40 C4 N3 C2 ! Nobs = 1 ... Value = -118.83 GEOMETRY IMZ PLANE 4 0.02 C5 C4 N3 C2 ! Torsion Nobs = 1 ... Value = 0.00 # GEOMETRY IMZ TORSION 1120 2.00 C40 C4 C5 N1 ! Nobs = 1 ... Value = 118.49 GEOMETRY IMZ PLANE 4 0.02 C40 C4 C5 C50 ! Torsion Nobs = 1 ... Value = 0.09 GEOMETRY IMZ PLANE 4 0.02 N3 C4 C5 N1 ! Torsion Nobs = 1 ... Value = -0.24 # GEOMETRY IMZ TORSION -1120 2.00 N3 C4 C5 C50 ! Nobs = 1 ... Value = -118.63 GEOMETRY IMZ PLANE 4 0.02 C4 C40 C45 C44 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY IMZ PLANE 4 0.02 C41 C40 C45 C44 ! Torsion Nobs = 1 ... Value = 0.23 GEOMETRY IMZ PLANE 4 0.02 C4 C40 C41 C42 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY IMZ PLANE 4 0.02 C45 C40 C41 C42 ! Torsion Nobs = 1 ... Value = -0.51 GEOMETRY IMZ PLANE 4 0.02 C40 C45 C44 C43 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY IMZ PLANE 4 0.02 C45 C44 C43 C42 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY IMZ PLANE 4 0.02 C45 C44 C43 BR43 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY IMZ PLANE 4 0.02 C40 C41 C42 C43 ! Torsion Nobs = 1 ... Value = 0.52 GEOMETRY IMZ PLANE 4 0.02 C41 C42 C43 C44 ! Torsion Nobs = 1 ... Value = -0.24 GEOMETRY IMZ PLANE 4 0.02 C41 C42 C43 BR43 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY IMZ PLANE 4 0.02 C4 N3 C2 C20 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY IMZ PLANE 4 0.02 C4 N3 C2 N1 ! Torsion Nobs = 1 ... Value = 0.27 GEOMETRY IMZ PLANE 4 0.02 N3 C2 N1 C10 ! Torsion Nobs = 1 ... Value = 179.94 GEOMETRY IMZ PLANE 4 0.02 N3 C2 N1 C5 ! Torsion Nobs = 1 ... Value = -0.43 GEOMETRY IMZ PLANE 4 0.02 C20 C2 N1 C10 ! Torsion Nobs = 1 ... Value = 0.22 GEOMETRY IMZ PLANE 4 0.02 C20 C2 N1 C5 ! Torsion Nobs = 1 ... Value = 179.84 GEOMETRY IMZ PLANE 4 0.02 C2 C20 C26 O26 ! Torsion Nobs = 1 ... Value = 0.27 GEOMETRY IMZ PLANE 4 0.02 C2 C20 C26 C25 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY IMZ PLANE 4 0.02 C21 C20 C26 O26 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY IMZ PLANE 4 0.02 C21 C20 C26 C25 ! Torsion Nobs = 1 ... Value = -0.53 GEOMETRY IMZ PLANE 4 0.02 C2 C20 C21 C22 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY IMZ PLANE 4 0.02 C26 C20 C21 C22 ! Torsion Nobs = 1 ... Value = 0.54 GEOMETRY IMZ PLANE 4 0.02 C20 C26 O26 C27 ! Torsion Nobs = 1 ... Value = 179.72 GEOMETRY IMZ PLANE 4 0.02 C25 C26 O26 C27 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY IMZ PLANE 4 0.02 C20 C26 C25 C23 ! Torsion Nobs = 1 ... Value = 0.26 GEOMETRY IMZ PLANE 4 0.02 O26 C26 C25 C23 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY IMZ PLANE 4 0.02 C26 O26 C27 C28 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY IMZ PLANE 4 0.02 C26 C25 C23 C22 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY IMZ PLANE 4 0.02 C26 C25 C23 O23 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY IMZ PLANE 4 0.02 C20 C21 C22 C23 ! Torsion Nobs = 1 ... Value = -0.26 GEOMETRY IMZ PLANE 4 0.02 C21 C22 C23 C25 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY IMZ PLANE 4 0.02 C21 C22 C23 O23 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY IMZ PLANE 4 0.02 C25 C23 O23 C24 ! Torsion Nobs = 1 ... Value = 177.41 GEOMETRY IMZ PLANE 4 0.02 C22 C23 O23 C24 ! Torsion Nobs = 1 ... Value = -2.63 GEOMETRY IMZ PLANE 4 0.02 C2 N1 C5 C4 ! Torsion Nobs = 1 ... Value = 0.39 # GEOMETRY IMZ TORSION 1120 2.00 C2 N1 C5 C50 ! Nobs = 1 ... Value = 118.81 GEOMETRY IMZ PLANE 4 0.02 C10 N1 C5 C4 ! Torsion Nobs = 1 ... Value = -179.99 # GEOMETRY IMZ TORSION -1060 2.00 C10 N1 C5 C50 ! Nobs = 1 ... Value = -61.57 # GEOMETRY IMZ TORSION 1060 2.00 N10 C15 C14 N13 ! Nobs = 1 ... Value = 55.95 GEOMETRY IMZ PLANE 4 0.02 C15 C14 N13 C13 ! Torsion Nobs = 1 ... Value = 179.01 # GEOMETRY IMZ TORSION -1060 2.00 C15 C14 N13 C12 ! Nobs = 1 ... Value = -66.85 # GEOMETRY IMZ TORSION 1090 2.00 C12 N13 C13 C16 ! Nobs = 1 ... Value = 81.23 # GEOMETRY IMZ TORSION 1060 2.00 C14 N13 C12 C11 ! Nobs = 1 ... Value = 66.75 GEOMETRY IMZ PLANE 4 0.02 C13 N13 C12 C11 ! Torsion Nobs = 1 ... Value = -179.13 # GEOMETRY IMZ TORSION 1060 2.00 N13 C13 C16 O17 ! Nobs = 1 ... Value = 62.15 # GEOMETRY IMZ TORSION -1060 2.00 N10 C11 C12 N13 ! Nobs = 1 ... Value = -55.75 # GEOMETRY IMZ TORSION -1090 2.00 C4 C5 C50 C51 ! Nobs = 1 ... Value = -91.23 # GEOMETRY IMZ TORSION 1090 2.00 C4 C5 C50 C55 ! Nobs = 1 ... Value = 88.52 GEOMETRY IMZ PLANE 4 0.02 C5 C50 C51 C52 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY IMZ PLANE 4 0.02 C55 C50 C51 C52 ! Torsion Nobs = 1 ... Value = 0.29 GEOMETRY IMZ PLANE 4 0.02 C5 C50 C55 C54 ! Torsion Nobs = 1 ... Value = 179.71 GEOMETRY IMZ PLANE 4 0.02 C51 C50 C55 C54 ! Torsion Nobs = 1 ... Value = -0.55 GEOMETRY IMZ PLANE 4 0.02 C50 C51 C52 C53 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY IMZ PLANE 4 0.02 C51 C52 C53 C54 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY IMZ PLANE 4 0.02 C51 C52 C53 BR53 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY IMZ PLANE 4 0.02 C50 C55 C54 C53 ! Torsion Nobs = 1 ... Value = 0.55 GEOMETRY IMZ PLANE 4 0.02 C55 C54 C53 C52 ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY IMZ PLANE 4 0.02 C55 C54 C53 BR53 ! Torsion Nobs = 1 ... Value = 179.71 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY IMZ CHIRAL 1 1 C4 C5 N3 C40 ! Nobs = 1 ... Value = 38.35 GEOMETRY IMZ TRIGONAL 0 0.02 C40 C4 C45 C41 ! Nobs = 1 ... Value = -0.14 GEOMETRY IMZ TRIGONAL 0 0.02 C43 C44 C42 BR43 ! Nobs = 1 ... Value = 0.02 GEOMETRY IMZ TRIGONAL 0 0.02 C2 N3 C20 N1 ! Nobs = 1 ... Value = 0.17 GEOMETRY IMZ TRIGONAL 0 0.02 C20 C2 C26 C21 ! Nobs = 1 ... Value = 0.28 GEOMETRY IMZ TRIGONAL 0 0.02 C26 C20 O26 C25 ! Nobs = 1 ... Value = -0.18 GEOMETRY IMZ TRIGONAL 0 0.02 C23 C25 C22 O23 ! Nobs = 1 ... Value = -0.02 GEOMETRY IMZ TRIGONAL 0 0.02 N1 C2 C10 C5 ! Nobs = 1 ... Value = -0.25 GEOMETRY IMZ TRIGONAL 0 0.02 C10 N1 O10 N10 ! Nobs = 1 ... Value = -0.01 GEOMETRY IMZ TRIGONAL 0 0.02 N10 C10 C15 C11 ! Nobs = 1 ... Value = -0.20 GEOMETRY IMZ CHIRAL 1 1 N13 C14 C13 C12 ! Nobs = 1 ... Value = 38.66 GEOMETRY IMZ CHIRAL 1 1 C5 C50 N1 C4 ! Nobs = 1 ... Value = 34.73 GEOMETRY IMZ TRIGONAL 0 0.02 C50 C5 C51 C55 ! Nobs = 1 ... Value = -0.15 GEOMETRY IMZ TRIGONAL 0 0.02 C53 C52 C54 BR53 ! Nobs = 1 ... Value = 0.00 !