! Filename = li8_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 15:26:43 2008 for A. Nonymous ! Auto-generated by XPLO2D from file li8_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 LI8 BOND 1.397 0.020 C1 C2 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C1 C2 GEOMETRY LI8 BOND 1.382 0.020 C1 C6 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C1 C6 GEOMETRY LI8 BOND 1.891 0.020 C1 BR7 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C1 BR7 GEOMETRY LI8 BOND 1.329 0.020 C2 N3 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C2 N3 GEOMETRY LI8 BOND 1.385 0.020 C2 N25 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C2 N25 GEOMETRY LI8 BOND 1.324 0.020 N3 C4 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N3 C4 GEOMETRY LI8 BOND 1.325 0.020 C4 N5 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C4 N5 GEOMETRY LI8 BOND 1.385 0.020 C4 N8 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C4 N8 GEOMETRY LI8 BOND 1.325 0.020 N5 C6 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N5 C6 GEOMETRY LI8 BOND 1.399 0.020 N8 C10 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N8 C10 GEOMETRY LI8 BOND 1.387 0.020 C10 C11 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C10 C11 GEOMETRY LI8 BOND 1.389 0.020 C10 C15 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C10 C15 GEOMETRY LI8 BOND 1.388 0.020 C11 C12 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C11 C12 GEOMETRY LI8 BOND 1.389 0.020 C12 C13 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C12 C13 GEOMETRY LI8 BOND 1.399 0.020 C12 N16 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C12 N16 GEOMETRY LI8 BOND 1.383 0.020 C13 C14 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C13 C14 GEOMETRY LI8 BOND 1.382 0.020 C14 C15 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C14 C15 GEOMETRY LI8 BOND 1.348 0.020 N16 C18 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N16 C18 GEOMETRY LI8 BOND 1.215 0.020 C18 O19 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C18 O19 GEOMETRY LI8 BOND 1.348 0.020 C18 N20 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C18 N20 GEOMETRY LI8 BOND 1.470 0.020 N20 C21 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N20 C21 GEOMETRY LI8 BOND 1.474 0.020 N20 C24 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N20 C24 GEOMETRY LI8 BOND 1.542 0.020 C21 C22 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C21 C22 GEOMETRY LI8 BOND 1.551 0.020 C22 C23 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C22 C23 GEOMETRY LI8 BOND 1.551 0.020 C23 C24 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C23 C24 GEOMETRY LI8 BOND 1.465 0.020 N25 C27 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N25 C27 GEOMETRY LI8 BOND 1.530 0.020 C27 C28 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C27 C28 GEOMETRY LI8 BOND 1.530 0.020 C28 C33 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C28 C33 GEOMETRY LI8 BOND 1.348 0.020 N29 C31 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N29 C31 GEOMETRY LI8 BOND 1.465 0.020 N29 C33 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 N29 C33 GEOMETRY LI8 BOND 1.213 0.020 C31 O32 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C31 O32 GEOMETRY LI8 BOND 1.507 0.020 C31 C34 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C31 C34 GEOMETRY LI8 BOND 1.530 0.020 C34 C35 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C34 C35 GEOMETRY LI8 BOND 1.530 0.020 C34 C36 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C34 C36 GEOMETRY LI8 BOND 1.507 0.020 C34 C37 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C34 C37 GEOMETRY LI8 BOND 1.212 0.020 C37 O38 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C37 O38 GEOMETRY LI8 BOND 1.347 0.020 C37 N39 ! Nobs = 1 GEOMETRY LI8 BCORREL 0.000 10.000 C37 N39 ! ! ANGLE restraints ! GEOMETRY LI8 ANGLE 118.475 2.000 C2 C1 C6 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.770 2.000 C2 C1 BR7 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.754 2.000 C6 C1 BR7 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.027 2.000 C1 C2 N3 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.484 2.000 C1 C2 N25 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.489 2.000 N3 C2 N25 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.634 2.000 C2 N3 C4 ! Nobs = 1 GEOMETRY LI8 ANGLE 121.656 2.000 N3 C4 N5 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.189 2.000 N3 C4 N8 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.154 2.000 N5 C4 N8 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.931 2.000 C4 N5 C6 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.275 2.000 C1 C6 N5 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.021 2.000 C4 N8 C10 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.019 2.000 N8 C10 C11 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.999 2.000 N8 C10 C15 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.982 2.000 C11 C10 C15 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.826 2.000 C10 C11 C12 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.940 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.995 2.000 C11 C12 N16 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.064 2.000 C13 C12 N16 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.080 2.000 C12 C13 C14 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.118 2.000 C13 C14 C15 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.052 2.000 C10 C15 C14 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.040 2.000 C12 N16 C18 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.972 2.000 N16 C18 O19 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.010 2.000 N16 C18 N20 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.018 2.000 O19 C18 N20 ! Nobs = 1 GEOMETRY LI8 ANGLE 125.659 2.000 C18 N20 C21 ! Nobs = 1 GEOMETRY LI8 ANGLE 125.641 2.000 C18 N20 C24 ! Nobs = 1 GEOMETRY LI8 ANGLE 108.700 2.000 C21 N20 C24 ! Nobs = 1 GEOMETRY LI8 ANGLE 107.278 2.000 N20 C21 C22 ! Nobs = 1 GEOMETRY LI8 ANGLE 102.954 2.000 C21 C22 C23 ! Nobs = 1 GEOMETRY LI8 ANGLE 101.484 2.000 C22 C23 C24 ! Nobs = 1 GEOMETRY LI8 ANGLE 104.718 2.000 N20 C24 C23 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.023 2.000 C2 N25 C27 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.473 2.000 N25 C27 C28 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.439 2.000 C27 C28 C33 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.973 2.000 C31 N29 C33 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.003 2.000 N29 C31 O32 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.009 2.000 N29 C31 C34 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.988 2.000 O32 C31 C34 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.447 2.000 C28 C33 N29 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.468 2.000 C31 C34 C35 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.460 2.000 C31 C34 C36 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.501 2.000 C31 C34 C37 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.434 2.000 C35 C34 C36 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.508 2.000 C35 C34 C37 ! Nobs = 1 GEOMETRY LI8 ANGLE 109.457 2.000 C36 C34 C37 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.007 2.000 C34 C37 O38 ! Nobs = 1 GEOMETRY LI8 ANGLE 119.987 2.000 C34 C37 N39 ! Nobs = 1 GEOMETRY LI8 ANGLE 120.005 2.000 O38 C37 N39 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY LI8 PLANE 4 0.02 C6 C1 C2 N3 ! Torsion Nobs = 1 ... Value = -0.45 GEOMETRY LI8 PLANE 4 0.02 C6 C1 C2 N25 ! Torsion Nobs = 1 ... Value = 179.76 GEOMETRY LI8 PLANE 4 0.02 BR7 C1 C2 N3 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY LI8 PLANE 4 0.02 BR7 C1 C2 N25 ! Torsion Nobs = 1 ... Value = 0.17 GEOMETRY LI8 PLANE 4 0.02 C2 C1 C6 N5 ! Torsion Nobs = 1 ... Value = 0.44 GEOMETRY LI8 PLANE 4 0.02 BR7 C1 C6 N5 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY LI8 PLANE 4 0.02 C1 C2 N3 C4 ! Torsion Nobs = 1 ... Value = 0.23 GEOMETRY LI8 PLANE 4 0.02 N25 C2 N3 C4 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY LI8 PLANE 4 0.02 C1 C2 N25 C27 ! Torsion Nobs = 1 ... Value = 179.77 GEOMETRY LI8 PLANE 4 0.02 N3 C2 N25 C27 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY LI8 PLANE 4 0.02 C2 N3 C4 N5 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY LI8 PLANE 4 0.02 C2 N3 C4 N8 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY LI8 PLANE 4 0.02 N3 C4 N5 C6 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY LI8 PLANE 4 0.02 N8 C4 N5 C6 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY LI8 PLANE 4 0.02 N3 C4 N8 C10 ! Torsion Nobs = 1 ... Value = -174.17 GEOMETRY LI8 PLANE 4 0.02 N5 C4 N8 C10 ! Torsion Nobs = 1 ... Value = 5.84 GEOMETRY LI8 PLANE 4 0.02 C4 N5 C6 C1 ! Torsion Nobs = 1 ... Value = -0.20 GEOMETRY LI8 PLANE 4 0.02 N8 C10 C11 C12 ! Torsion Nobs = 1 ... Value = 179.69 GEOMETRY LI8 PLANE 4 0.02 C15 C10 C11 C12 ! Torsion Nobs = 1 ... Value = -0.53 GEOMETRY LI8 PLANE 4 0.02 N8 C10 C15 C14 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY LI8 PLANE 4 0.02 C11 C10 C15 C14 ! Torsion Nobs = 1 ... Value = 0.23 GEOMETRY LI8 PLANE 4 0.02 C10 C11 C12 C13 ! Torsion Nobs = 1 ... Value = 0.53 GEOMETRY LI8 PLANE 4 0.02 C10 C11 C12 N16 ! Torsion Nobs = 1 ... Value = -179.72 GEOMETRY LI8 PLANE 4 0.02 C11 C12 C13 C14 ! Torsion Nobs = 1 ... Value = -0.24 GEOMETRY LI8 PLANE 4 0.02 N16 C12 C13 C14 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY LI8 PLANE 4 0.02 C12 C13 C14 C15 ! Torsion Nobs = 1 ... Value = -0.07 GEOMETRY LI8 PLANE 4 0.02 C13 C14 C15 C10 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY LI8 PLANE 4 0.02 C12 N16 C18 O19 ! Torsion Nobs = 1 ... Value = 4.07 GEOMETRY LI8 PLANE 4 0.02 C12 N16 C18 N20 ! Torsion Nobs = 1 ... Value = -176.02 GEOMETRY LI8 PLANE 4 0.02 N16 C18 N20 C21 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY LI8 PLANE 4 0.02 N16 C18 N20 C24 ! Torsion Nobs = 1 ... Value = -0.23 GEOMETRY LI8 PLANE 4 0.02 O19 C18 N20 C21 ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY LI8 PLANE 4 0.02 O19 C18 N20 C24 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY LI8 PLANE 4 0.02 C18 N20 C21 C22 ! Torsion Nobs = 1 ... Value = -178.92 GEOMETRY LI8 PLANE 4 0.02 C24 N20 C21 C22 ! Torsion Nobs = 1 ... Value = 1.26 GEOMETRY LI8 PLANE 4 0.02 C2 N25 C27 C28 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY LI8 PLANE 4 0.02 N25 C27 C28 C33 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY LI8 PLANE 4 0.02 C27 C28 C33 N29 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY LI8 PLANE 4 0.02 C33 N29 C31 O32 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY LI8 PLANE 4 0.02 C33 N29 C31 C34 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY LI8 PLANE 4 0.02 C31 N29 C33 C28 ! Torsion Nobs = 1 ... Value = 180.00 # GEOMETRY LI8 TORSION 1060 2.00 N29 C31 C34 C35 ! Nobs = 1 ... Value = 59.94 # GEOMETRY LI8 TORSION -1060 2.00 N29 C31 C34 C36 ! Nobs = 1 ... Value = -60.01 GEOMETRY LI8 PLANE 4 0.02 N29 C31 C34 C37 ! Torsion Nobs = 1 ... Value = 180.00 # GEOMETRY LI8 TORSION -1120 2.00 O32 C31 C34 C35 ! Nobs = 1 ... Value = -120.02 # GEOMETRY LI8 TORSION 1120 2.00 O32 C31 C34 C36 ! Nobs = 1 ... Value = 120.03 GEOMETRY LI8 PLANE 4 0.02 O32 C31 C34 C37 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY LI8 PLANE 4 0.02 C31 C34 C37 O38 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY LI8 PLANE 4 0.02 C31 C34 C37 N39 ! Torsion Nobs = 1 ... Value = -179.98 # GEOMETRY LI8 TORSION 1120 2.00 C35 C34 C37 O38 ! Nobs = 1 ... Value = 119.98 # GEOMETRY LI8 TORSION -1060 2.00 C35 C34 C37 N39 ! Nobs = 1 ... Value = -59.94 # GEOMETRY LI8 TORSION -1120 2.00 C36 C34 C37 O38 ! Nobs = 1 ... Value = -120.05 # GEOMETRY LI8 TORSION 1060 2.00 C36 C34 C37 N39 ! Nobs = 1 ... Value = 60.03 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY LI8 TRIGONAL 0 0.02 C1 C2 C6 BR7 ! Nobs = 1 ... Value = 0.26 GEOMETRY LI8 TRIGONAL 0 0.02 C2 C1 N3 N25 ! Nobs = 1 ... Value = 0.12 GEOMETRY LI8 TRIGONAL 0 0.02 C4 N3 N5 N8 ! Nobs = 1 ... Value = 0.00 GEOMETRY LI8 TRIGONAL 0 0.02 C10 N8 C11 C15 ! Nobs = 1 ... Value = 0.13 GEOMETRY LI8 TRIGONAL 0 0.02 C12 C11 C13 N16 ! Nobs = 1 ... Value = -0.15 GEOMETRY LI8 TRIGONAL 0 0.02 C18 N16 O19 N20 ! Nobs = 1 ... Value = -0.06 GEOMETRY LI8 TRIGONAL 0 0.02 N20 C18 C21 C24 ! Nobs = 1 ... Value = -0.12 GEOMETRY LI8 TRIGONAL 0 0.02 C31 N29 O32 C34 ! Nobs = 1 ... Value = 0.02 GEOMETRY LI8 CHIRAL 1 1 C34 C36 C35 C31 ! Nobs = 1 ... Value = 35.40 GEOMETRY LI8 TRIGONAL 0 0.02 C37 C34 O38 N39 ! Nobs = 1 ... Value = 0.05 !