! Filename = bwp_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 02:52:28 2008 for A. Nonymous ! Auto-generated by XPLO2D from file bwp_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 BWP BOND 1.428 0.020 C22 O21 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C22 O21 GEOMETRY BWP BOND 1.530 0.020 C22 C23 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C22 C23 GEOMETRY BWP BOND 1.325 0.020 N1 C2 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 N1 C2 GEOMETRY BWP BOND 1.325 0.020 N1 C6 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 N1 C6 GEOMETRY BWP BOND 1.381 0.020 C2 C3 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C2 C3 GEOMETRY BWP BOND 1.325 0.020 C6 N5 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C6 N5 GEOMETRY BWP BOND 1.385 0.020 C6 N14 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C6 N14 GEOMETRY BWP BOND 1.397 0.020 C4 C3 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C4 C3 GEOMETRY BWP BOND 1.329 0.020 C4 N5 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C4 N5 GEOMETRY BWP BOND 1.386 0.020 C4 N7 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C4 N7 GEOMETRY BWP BOND 1.891 0.020 C3 BR ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C3 BR GEOMETRY BWP BOND 1.382 0.020 C11 C10 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C11 C10 GEOMETRY BWP BOND 1.383 0.020 C11 C12 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C11 C12 GEOMETRY BWP BOND 1.381 0.020 C10 C9 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C10 C9 GEOMETRY BWP BOND 1.389 0.020 C9 C8 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C9 C8 GEOMETRY BWP BOND 1.389 0.020 C8 C13 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C8 C13 GEOMETRY BWP BOND 1.398 0.020 C8 N7 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C8 N7 GEOMETRY BWP BOND 1.382 0.020 C12 C13 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C12 C13 GEOMETRY BWP BOND 1.381 0.020 C17 C16 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C17 C16 GEOMETRY BWP BOND 1.387 0.020 C17 C18 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C17 C18 GEOMETRY BWP BOND 1.388 0.020 C16 C15 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C16 C15 GEOMETRY BWP BOND 1.388 0.020 C15 C20 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C15 C20 GEOMETRY BWP BOND 1.400 0.020 C15 N14 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C15 N14 GEOMETRY BWP BOND 1.386 0.020 C18 C19 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C18 C19 GEOMETRY BWP BOND 1.360 0.020 C18 O21 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C18 O21 GEOMETRY BWP BOND 1.382 0.020 C19 C20 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C19 C20 GEOMETRY BWP BOND 1.530 0.020 C23 C24 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C23 C24 GEOMETRY BWP BOND 1.429 0.020 C23 O28 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C23 O28 GEOMETRY BWP BOND 1.469 0.020 C24 N25 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 C24 N25 GEOMETRY BWP BOND 1.469 0.020 N25 C26 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 N25 C26 GEOMETRY BWP BOND 1.468 0.020 N25 C27 ! Nobs = 1 GEOMETRY BWP BCORREL 0.000 10.000 N25 C27 ! ! ANGLE restraints ! GEOMETRY BWP ANGLE 109.474 2.000 O21 C22 C23 ! Nobs = 1 GEOMETRY BWP ANGLE 120.916 2.000 C2 N1 C6 ! Nobs = 1 GEOMETRY BWP ANGLE 119.342 2.000 N1 C2 C3 ! Nobs = 1 GEOMETRY BWP ANGLE 121.634 2.000 N1 C6 N5 ! Nobs = 1 GEOMETRY BWP ANGLE 119.181 2.000 N1 C6 N14 ! Nobs = 1 GEOMETRY BWP ANGLE 119.185 2.000 N5 C6 N14 ! Nobs = 1 GEOMETRY BWP ANGLE 118.990 2.000 C3 C4 N5 ! Nobs = 1 GEOMETRY BWP ANGLE 120.454 2.000 C3 C4 N7 ! Nobs = 1 GEOMETRY BWP ANGLE 120.555 2.000 N5 C4 N7 ! Nobs = 1 GEOMETRY BWP ANGLE 118.456 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY BWP ANGLE 120.795 2.000 C2 C3 BR ! Nobs = 1 GEOMETRY BWP ANGLE 120.750 2.000 C4 C3 BR ! Nobs = 1 GEOMETRY BWP ANGLE 120.660 2.000 C6 N5 C4 ! Nobs = 1 GEOMETRY BWP ANGLE 120.168 2.000 C10 C11 C12 ! Nobs = 1 GEOMETRY BWP ANGLE 120.086 2.000 C11 C10 C9 ! Nobs = 1 GEOMETRY BWP ANGLE 119.919 2.000 C10 C9 C8 ! Nobs = 1 GEOMETRY BWP ANGLE 119.852 2.000 C9 C8 C13 ! Nobs = 1 GEOMETRY BWP ANGLE 120.056 2.000 C9 C8 N7 ! Nobs = 1 GEOMETRY BWP ANGLE 120.091 2.000 C13 C8 N7 ! Nobs = 1 GEOMETRY BWP ANGLE 120.025 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY BWP ANGLE 120.020 2.000 C16 C17 C18 ! Nobs = 1 GEOMETRY BWP ANGLE 119.966 2.000 C17 C16 C15 ! Nobs = 1 GEOMETRY BWP ANGLE 119.946 2.000 C8 C13 C12 ! Nobs = 1 GEOMETRY BWP ANGLE 119.987 2.000 C16 C15 C20 ! Nobs = 1 GEOMETRY BWP ANGLE 120.012 2.000 C16 C15 N14 ! Nobs = 1 GEOMETRY BWP ANGLE 120.001 2.000 C20 C15 N14 ! Nobs = 1 GEOMETRY BWP ANGLE 120.051 2.000 C17 C18 C19 ! Nobs = 1 GEOMETRY BWP ANGLE 120.009 2.000 C17 C18 O21 ! Nobs = 1 GEOMETRY BWP ANGLE 119.939 2.000 C19 C18 O21 ! Nobs = 1 GEOMETRY BWP ANGLE 120.017 2.000 C18 C19 C20 ! Nobs = 1 GEOMETRY BWP ANGLE 119.957 2.000 C15 C20 C19 ! Nobs = 1 GEOMETRY BWP ANGLE 106.819 2.000 C22 O21 C18 ! Nobs = 1 GEOMETRY BWP ANGLE 119.932 2.000 C4 N7 C8 ! Nobs = 1 GEOMETRY BWP ANGLE 119.981 2.000 C6 N14 C15 ! Nobs = 1 GEOMETRY BWP ANGLE 109.522 2.000 C22 C23 C24 ! Nobs = 1 GEOMETRY BWP ANGLE 109.467 2.000 C22 C23 O28 ! Nobs = 1 GEOMETRY BWP ANGLE 109.425 2.000 C24 C23 O28 ! Nobs = 1 GEOMETRY BWP ANGLE 109.496 2.000 C23 C24 N25 ! Nobs = 1 GEOMETRY BWP ANGLE 106.670 2.000 C24 N25 C26 ! Nobs = 1 GEOMETRY BWP ANGLE 106.649 2.000 C24 N25 C27 ! Nobs = 1 GEOMETRY BWP ANGLE 106.659 2.000 C26 N25 C27 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY BWP PLANE 4 0.02 C23 C22 O21 C18 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY BWP PLANE 4 0.02 O21 C22 C23 C24 ! Torsion Nobs = 1 ... Value = 179.97 # GEOMETRY BWP TORSION 1060 2.00 O21 C22 C23 O28 ! Nobs = 1 ... Value = 60.00 GEOMETRY BWP PLANE 4 0.02 C6 N1 C2 C3 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY BWP PLANE 4 0.02 C2 N1 C6 N5 ! Torsion Nobs = 1 ... Value = 0.33 GEOMETRY BWP PLANE 4 0.02 C2 N1 C6 N14 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY BWP PLANE 4 0.02 N1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY BWP PLANE 4 0.02 N1 C2 C3 BR ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY BWP PLANE 4 0.02 N1 C6 N5 C4 ! Torsion Nobs = 1 ... Value = -0.62 GEOMETRY BWP PLANE 4 0.02 N14 C6 N5 C4 ! Torsion Nobs = 1 ... Value = 179.72 GEOMETRY BWP PLANE 4 0.02 N1 C6 N14 C15 ! Torsion Nobs = 1 ... Value = 5.16 GEOMETRY BWP PLANE 4 0.02 N5 C6 N14 C15 ! Torsion Nobs = 1 ... Value = -175.17 GEOMETRY BWP PLANE 4 0.02 N5 C4 C3 C2 ! Torsion Nobs = 1 ... Value = -0.35 GEOMETRY BWP PLANE 4 0.02 N5 C4 C3 BR ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY BWP PLANE 4 0.02 N7 C4 C3 C2 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY BWP PLANE 4 0.02 N7 C4 C3 BR ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY BWP PLANE 4 0.02 C3 C4 N5 C6 ! Torsion Nobs = 1 ... Value = 0.62 GEOMETRY BWP PLANE 4 0.02 N7 C4 N5 C6 ! Torsion Nobs = 1 ... Value = -179.72 GEOMETRY BWP PLANE 4 0.02 C3 C4 N7 C8 ! Torsion Nobs = 1 ... Value = 174.37 GEOMETRY BWP PLANE 4 0.02 N5 C4 N7 C8 ! Torsion Nobs = 1 ... Value = -5.28 GEOMETRY BWP PLANE 4 0.02 C12 C11 C10 C9 ! Torsion Nobs = 1 ... Value = 0.07 GEOMETRY BWP PLANE 4 0.02 C10 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -0.32 GEOMETRY BWP PLANE 4 0.02 C11 C10 C9 C8 ! Torsion Nobs = 1 ... Value = -0.10 GEOMETRY BWP PLANE 4 0.02 C10 C9 C8 C13 ! Torsion Nobs = 1 ... Value = 0.39 GEOMETRY BWP PLANE 4 0.02 C10 C9 C8 N7 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BWP PLANE 4 0.02 C9 C8 C13 C12 ! Torsion Nobs = 1 ... Value = -0.63 GEOMETRY BWP PLANE 4 0.02 N7 C8 C13 C12 ! Torsion Nobs = 1 ... Value = 179.71 GEOMETRY BWP PLANE 4 0.02 C11 C12 C13 C8 ! Torsion Nobs = 1 ... Value = 0.60 GEOMETRY BWP PLANE 4 0.02 C18 C17 C16 C15 ! Torsion Nobs = 1 ... Value = -0.14 GEOMETRY BWP PLANE 4 0.02 C16 C17 C18 C19 ! Torsion Nobs = 1 ... Value = 0.32 GEOMETRY BWP PLANE 4 0.02 C16 C17 C18 O21 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BWP PLANE 4 0.02 C17 C16 C15 C20 ! Torsion Nobs = 1 ... Value = 0.15 GEOMETRY BWP PLANE 4 0.02 C17 C16 C15 N14 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BWP PLANE 4 0.02 C16 C15 C20 C19 ! Torsion Nobs = 1 ... Value = -0.33 GEOMETRY BWP PLANE 4 0.02 N14 C15 C20 C19 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY BWP PLANE 4 0.02 C17 C18 C19 C20 ! Torsion Nobs = 1 ... Value = -0.50 GEOMETRY BWP PLANE 4 0.02 O21 C18 C19 C20 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY BWP PLANE 4 0.02 C17 C18 O21 C22 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BWP PLANE 4 0.02 C19 C18 O21 C22 ! Torsion Nobs = 1 ... Value = -0.24 GEOMETRY BWP PLANE 4 0.02 C18 C19 C20 C15 ! Torsion Nobs = 1 ... Value = 0.50 GEOMETRY BWP PLANE 4 0.02 C22 C23 C24 N25 ! Torsion Nobs = 1 ... Value = -179.96 # GEOMETRY BWP TORSION -1060 2.00 O28 C23 C24 N25 ! Nobs = 1 ... Value = -59.97 GEOMETRY BWP PLANE 4 0.02 C23 C24 N25 C26 ! Torsion Nobs = 1 ... Value = -179.96 # GEOMETRY BWP TORSION -1060 2.00 C23 C24 N25 C27 ! Nobs = 1 ... Value = -66.27 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY BWP TRIGONAL 0 0.02 C6 N1 N5 N14 ! Nobs = 1 ... Value = -0.20 GEOMETRY BWP TRIGONAL 0 0.02 C4 C3 N5 N7 ! Nobs = 1 ... Value = 0.20 GEOMETRY BWP TRIGONAL 0 0.02 C3 C2 C4 BR ! Nobs = 1 ... Value = -0.02 GEOMETRY BWP TRIGONAL 0 0.02 C8 C9 C13 N7 ! Nobs = 1 ... Value = -0.20 GEOMETRY BWP TRIGONAL 0 0.02 C15 C16 C20 N14 ! Nobs = 1 ... Value = -0.06 GEOMETRY BWP TRIGONAL 0 0.02 C18 C17 C19 O21 ! Nobs = 1 ... Value = -0.16 GEOMETRY BWP CHIRAL 1 1 C23 O28 C24 C22 ! Nobs = 1 ... Value = 34.36 GEOMETRY BWP CHIRAL 1 1 N25 C24 C26 C27 ! Nobs = 1 ... Value = 39.16 !