! Filename = da5_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 11:32:53 2008 for A. Nonymous ! Auto-generated by XPLO2D from file da5_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 DA5 BOND 1.360 0.020 C1 C2 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C1 C2 GEOMETRY DA5 BOND 1.408 0.020 C1 C11 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C1 C11 GEOMETRY DA5 BOND 1.388 0.020 C2 C3 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C2 C3 GEOMETRY DA5 BOND 1.387 0.020 C3 C4 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C3 C4 GEOMETRY DA5 BOND 1.466 0.020 C4 C12 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C4 C12 GEOMETRY DA5 BOND 1.472 0.020 C4 CD1 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C4 CD1 GEOMETRY DA5 BOND 1.359 0.020 C5 C6 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C5 C6 GEOMETRY DA5 BOND 1.411 0.020 C5 C14 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C5 C14 GEOMETRY DA5 BOND 1.891 0.020 C5 BR ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C5 BR GEOMETRY DA5 BOND 1.394 0.020 C6 C7 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C6 C7 GEOMETRY DA5 BOND 1.359 0.020 C7 C8 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C7 C8 GEOMETRY DA5 BOND 1.410 0.020 C8 C13 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C8 C13 GEOMETRY DA5 BOND 1.398 0.020 C9 N9 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C9 N9 GEOMETRY DA5 BOND 1.397 0.020 C9 C11 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C9 C11 GEOMETRY DA5 BOND 1.398 0.020 C9 C13 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C9 C13 GEOMETRY DA5 BOND 1.324 0.020 N10 C12 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 N10 C12 GEOMETRY DA5 BOND 1.330 0.020 N10 C14 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 N10 C14 GEOMETRY DA5 BOND 1.466 0.020 C11 C12 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C11 C12 GEOMETRY DA5 BOND 1.466 0.020 C13 C14 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 C13 C14 GEOMETRY DA5 BOND 1.216 0.020 CD1 OD1 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 CD1 OD1 GEOMETRY DA5 BOND 1.347 0.020 CD1 ND1 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 CD1 ND1 GEOMETRY DA5 BOND 1.466 0.020 ND1 CD2 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 ND1 CD2 GEOMETRY DA5 BOND 1.530 0.020 CD2 CD3 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 CD2 CD3 GEOMETRY DA5 BOND 1.470 0.020 CD3 ND2 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 CD3 ND2 GEOMETRY DA5 BOND 1.469 0.020 ND2 CD7 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 ND2 CD7 GEOMETRY DA5 BOND 1.469 0.020 ND2 CD8 ! Nobs = 1 GEOMETRY DA5 BCORREL 0.000 10.000 ND2 CD8 ! ! ANGLE restraints ! GEOMETRY DA5 ANGLE 120.520 2.000 C2 C1 C11 ! Nobs = 1 GEOMETRY DA5 ANGLE 122.409 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY DA5 ANGLE 121.423 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY DA5 ANGLE 118.547 2.000 C3 C4 C12 ! Nobs = 1 GEOMETRY DA5 ANGLE 120.730 2.000 C3 C4 CD1 ! Nobs = 1 GEOMETRY DA5 ANGLE 120.722 2.000 C12 C4 CD1 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.581 2.000 C6 C5 C14 ! Nobs = 1 GEOMETRY DA5 ANGLE 120.215 2.000 C6 C5 BR ! Nobs = 1 GEOMETRY DA5 ANGLE 120.204 2.000 C14 C5 BR ! Nobs = 1 GEOMETRY DA5 ANGLE 121.833 2.000 C5 C6 C7 ! Nobs = 1 GEOMETRY DA5 ANGLE 121.577 2.000 C6 C7 C8 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.502 2.000 C7 C8 C13 ! Nobs = 1 GEOMETRY DA5 ANGLE 121.090 2.000 N9 C9 C11 ! Nobs = 1 GEOMETRY DA5 ANGLE 121.086 2.000 N9 C9 C13 ! Nobs = 1 GEOMETRY DA5 ANGLE 117.824 2.000 C11 C9 C13 ! Nobs = 1 GEOMETRY DA5 ANGLE 121.455 2.000 C12 N10 C14 ! Nobs = 1 GEOMETRY DA5 ANGLE 121.404 2.000 C1 C11 C9 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.083 2.000 C1 C11 C12 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.512 2.000 C9 C11 C12 ! Nobs = 1 GEOMETRY DA5 ANGLE 121.061 2.000 C4 C12 N10 ! Nobs = 1 GEOMETRY DA5 ANGLE 118.015 2.000 C4 C12 C11 ! Nobs = 1 GEOMETRY DA5 ANGLE 120.919 2.000 N10 C12 C11 ! Nobs = 1 GEOMETRY DA5 ANGLE 121.347 2.000 C8 C13 C9 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.040 2.000 C8 C13 C14 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.613 2.000 C9 C13 C14 ! Nobs = 1 GEOMETRY DA5 ANGLE 120.857 2.000 C5 C14 N10 ! Nobs = 1 GEOMETRY DA5 ANGLE 118.469 2.000 C5 C14 C13 ! Nobs = 1 GEOMETRY DA5 ANGLE 120.674 2.000 N10 C14 C13 ! Nobs = 1 GEOMETRY DA5 ANGLE 120.027 2.000 C4 CD1 OD1 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.985 2.000 C4 CD1 ND1 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.988 2.000 OD1 CD1 ND1 ! Nobs = 1 GEOMETRY DA5 ANGLE 119.998 2.000 CD1 ND1 CD2 ! Nobs = 1 GEOMETRY DA5 ANGLE 109.468 2.000 ND1 CD2 CD3 ! Nobs = 1 GEOMETRY DA5 ANGLE 109.445 2.000 CD2 CD3 ND2 ! Nobs = 1 GEOMETRY DA5 ANGLE 106.660 2.000 CD3 ND2 CD7 ! Nobs = 1 GEOMETRY DA5 ANGLE 106.675 2.000 CD3 ND2 CD8 ! Nobs = 1 GEOMETRY DA5 ANGLE 106.738 2.000 CD7 ND2 CD8 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY DA5 PLANE 4 0.02 C11 C1 C2 C3 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY DA5 PLANE 4 0.02 C2 C1 C11 C9 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY DA5 PLANE 4 0.02 C2 C1 C11 C12 ! Torsion Nobs = 1 ... Value = -0.31 GEOMETRY DA5 PLANE 4 0.02 C1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY DA5 PLANE 4 0.02 C2 C3 C4 C12 ! Torsion Nobs = 1 ... Value = 0.30 GEOMETRY DA5 PLANE 4 0.02 C2 C3 C4 CD1 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY DA5 PLANE 4 0.02 C3 C4 C12 N10 ! Torsion Nobs = 1 ... Value = -179.73 GEOMETRY DA5 PLANE 4 0.02 C3 C4 C12 C11 ! Torsion Nobs = 1 ... Value = -0.54 GEOMETRY DA5 PLANE 4 0.02 CD1 C4 C12 N10 ! Torsion Nobs = 1 ... Value = 0.60 GEOMETRY DA5 PLANE 4 0.02 CD1 C4 C12 C11 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY DA5 PLANE 4 0.02 C3 C4 CD1 OD1 ! Torsion Nobs = 1 ... Value = 174.29 GEOMETRY DA5 PLANE 4 0.02 C3 C4 CD1 ND1 ! Torsion Nobs = 1 ... Value = -5.63 GEOMETRY DA5 PLANE 4 0.02 C12 C4 CD1 OD1 ! Torsion Nobs = 1 ... Value = -6.04 GEOMETRY DA5 PLANE 4 0.02 C12 C4 CD1 ND1 ! Torsion Nobs = 1 ... Value = 174.04 GEOMETRY DA5 PLANE 4 0.02 C14 C5 C6 C7 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY DA5 PLANE 4 0.02 BR C5 C6 C7 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY DA5 PLANE 4 0.02 C6 C5 C14 N10 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY DA5 PLANE 4 0.02 C6 C5 C14 C13 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY DA5 PLANE 4 0.02 BR C5 C14 N10 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY DA5 PLANE 4 0.02 BR C5 C14 C13 ! Torsion Nobs = 1 ... Value = -179.93 GEOMETRY DA5 PLANE 4 0.02 C5 C6 C7 C8 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY DA5 PLANE 4 0.02 C6 C7 C8 C13 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY DA5 PLANE 4 0.02 C7 C8 C13 C9 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY DA5 PLANE 4 0.02 C7 C8 C13 C14 ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY DA5 PLANE 4 0.02 N9 C9 C11 C1 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY DA5 PLANE 4 0.02 N9 C9 C11 C12 ! Torsion Nobs = 1 ... Value = -179.73 GEOMETRY DA5 PLANE 4 0.02 C13 C9 C11 C1 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY DA5 PLANE 4 0.02 C13 C9 C11 C12 ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY DA5 PLANE 4 0.02 N9 C9 C13 C8 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY DA5 PLANE 4 0.02 N9 C9 C13 C14 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY DA5 PLANE 4 0.02 C11 C9 C13 C8 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY DA5 PLANE 4 0.02 C11 C9 C13 C14 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY DA5 PLANE 4 0.02 C14 N10 C12 C4 ! Torsion Nobs = 1 ... Value = 179.76 GEOMETRY DA5 PLANE 4 0.02 C14 N10 C12 C11 ! Torsion Nobs = 1 ... Value = 0.60 GEOMETRY DA5 PLANE 4 0.02 C12 N10 C14 C5 ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY DA5 PLANE 4 0.02 C12 N10 C14 C13 ! Torsion Nobs = 1 ... Value = -0.35 GEOMETRY DA5 PLANE 4 0.02 C1 C11 C12 C4 ! Torsion Nobs = 1 ... Value = 0.55 GEOMETRY DA5 PLANE 4 0.02 C1 C11 C12 N10 ! Torsion Nobs = 1 ... Value = 179.73 GEOMETRY DA5 PLANE 4 0.02 C9 C11 C12 C4 ! Torsion Nobs = 1 ... Value = -179.73 GEOMETRY DA5 PLANE 4 0.02 C9 C11 C12 N10 ! Torsion Nobs = 1 ... Value = -0.55 GEOMETRY DA5 PLANE 4 0.02 C8 C13 C14 C5 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY DA5 PLANE 4 0.02 C8 C13 C14 N10 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY DA5 PLANE 4 0.02 C9 C13 C14 C5 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY DA5 PLANE 4 0.02 C9 C13 C14 N10 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY DA5 PLANE 4 0.02 C4 CD1 ND1 CD2 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY DA5 PLANE 4 0.02 OD1 CD1 ND1 CD2 ! Torsion Nobs = 1 ... Value = 0.09 GEOMETRY DA5 PLANE 4 0.02 CD1 ND1 CD2 CD3 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY DA5 PLANE 4 0.02 ND1 CD2 CD3 ND2 ! Torsion Nobs = 1 ... Value = 179.96 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY DA5 TRIGONAL 0 0.02 C4 C3 C12 CD1 ! Nobs = 1 ... Value = -0.19 GEOMETRY DA5 TRIGONAL 0 0.02 C5 C6 C14 BR ! Nobs = 1 ... Value = -0.01 GEOMETRY DA5 TRIGONAL 0 0.02 C9 N9 C11 C13 ! Nobs = 1 ... Value = 0.02 GEOMETRY DA5 TRIGONAL 0 0.02 C11 C1 C9 C12 ! Nobs = 1 ... Value = -0.17 GEOMETRY DA5 TRIGONAL 0 0.02 C12 C4 N10 C11 ! Nobs = 1 ... Value = -0.49 GEOMETRY DA5 TRIGONAL 0 0.02 C13 C8 C9 C14 ! Nobs = 1 ... Value = 0.00 GEOMETRY DA5 TRIGONAL 0 0.02 C14 C5 N10 C13 ! Nobs = 1 ... Value = 0.06 GEOMETRY DA5 TRIGONAL 0 0.02 CD1 C4 OD1 ND1 ! Nobs = 1 ... Value = 0.05 GEOMETRY DA5 CHIRAL 1 1 ND2 CD3 CD7 CD8 ! Nobs = 1 ... Value = 39.10 !