! Filename = byp_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 02:55:09 2008 for A. Nonymous ! Auto-generated by XPLO2D from file byp_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 BYP BOND 1.428 0.020 C22 O21 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C22 O21 GEOMETRY BYP BOND 1.530 0.020 C22 C23 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C22 C23 GEOMETRY BYP BOND 1.325 0.020 N1 C2 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 N1 C2 GEOMETRY BYP BOND 1.324 0.020 N1 C6 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 N1 C6 GEOMETRY BYP BOND 1.382 0.020 C2 C3 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C2 C3 GEOMETRY BYP BOND 1.325 0.020 C6 N5 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C6 N5 GEOMETRY BYP BOND 1.385 0.020 C6 N14 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C6 N14 GEOMETRY BYP BOND 1.397 0.020 C4 C3 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C4 C3 GEOMETRY BYP BOND 1.328 0.020 C4 N5 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C4 N5 GEOMETRY BYP BOND 1.387 0.020 C4 N7 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C4 N7 GEOMETRY BYP BOND 1.890 0.020 C3 BR ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C3 BR GEOMETRY BYP BOND 1.383 0.020 C11 C10 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C11 C10 GEOMETRY BYP BOND 1.383 0.020 C11 C12 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C11 C12 GEOMETRY BYP BOND 1.381 0.020 C10 C9 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C10 C9 GEOMETRY BYP BOND 1.388 0.020 C9 C8 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C9 C8 GEOMETRY BYP BOND 1.390 0.020 C8 C13 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C8 C13 GEOMETRY BYP BOND 1.398 0.020 C8 N7 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C8 N7 GEOMETRY BYP BOND 1.380 0.020 C12 C13 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C12 C13 GEOMETRY BYP BOND 1.381 0.020 C17 C16 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C17 C16 GEOMETRY BYP BOND 1.386 0.020 C17 C18 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C17 C18 GEOMETRY BYP BOND 1.388 0.020 C16 C15 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C16 C15 GEOMETRY BYP BOND 1.389 0.020 C15 C20 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C15 C20 GEOMETRY BYP BOND 1.399 0.020 C15 N14 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C15 N14 GEOMETRY BYP BOND 1.386 0.020 C18 C19 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C18 C19 GEOMETRY BYP BOND 1.360 0.020 C18 O21 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C18 O21 GEOMETRY BYP BOND 1.381 0.020 C19 C20 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C19 C20 GEOMETRY BYP BOND 1.528 0.020 C23 C24 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C23 C24 GEOMETRY BYP BOND 1.429 0.020 C23 O28 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C23 O28 GEOMETRY BYP BOND 1.468 0.020 C24 N25 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 C24 N25 GEOMETRY BYP BOND 1.468 0.020 N25 C26 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 N25 C26 GEOMETRY BYP BOND 1.469 0.020 N25 C27 ! Nobs = 1 GEOMETRY BYP BCORREL 0.000 10.000 N25 C27 ! ! ANGLE restraints ! GEOMETRY BYP ANGLE 109.541 2.000 O21 C22 C23 ! Nobs = 1 GEOMETRY BYP ANGLE 120.907 2.000 C2 N1 C6 ! Nobs = 1 GEOMETRY BYP ANGLE 119.309 2.000 N1 C2 C3 ! Nobs = 1 GEOMETRY BYP ANGLE 121.666 2.000 N1 C6 N5 ! Nobs = 1 GEOMETRY BYP ANGLE 119.157 2.000 N1 C6 N14 ! Nobs = 1 GEOMETRY BYP ANGLE 119.176 2.000 N5 C6 N14 ! Nobs = 1 GEOMETRY BYP ANGLE 119.040 2.000 C3 C4 N5 ! Nobs = 1 GEOMETRY BYP ANGLE 120.443 2.000 C3 C4 N7 ! Nobs = 1 GEOMETRY BYP ANGLE 120.516 2.000 N5 C4 N7 ! Nobs = 1 GEOMETRY BYP ANGLE 118.437 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY BYP ANGLE 120.769 2.000 C2 C3 BR ! Nobs = 1 GEOMETRY BYP ANGLE 120.795 2.000 C4 C3 BR ! Nobs = 1 GEOMETRY BYP ANGLE 120.638 2.000 C6 N5 C4 ! Nobs = 1 GEOMETRY BYP ANGLE 120.116 2.000 C10 C11 C12 ! Nobs = 1 GEOMETRY BYP ANGLE 120.090 2.000 C11 C10 C9 ! Nobs = 1 GEOMETRY BYP ANGLE 119.951 2.000 C10 C9 C8 ! Nobs = 1 GEOMETRY BYP ANGLE 119.849 2.000 C9 C8 C13 ! Nobs = 1 GEOMETRY BYP ANGLE 120.115 2.000 C9 C8 N7 ! Nobs = 1 GEOMETRY BYP ANGLE 120.035 2.000 C13 C8 N7 ! Nobs = 1 GEOMETRY BYP ANGLE 120.082 2.000 C11 C12 C13 ! Nobs = 1 GEOMETRY BYP ANGLE 120.032 2.000 C16 C17 C18 ! Nobs = 1 GEOMETRY BYP ANGLE 119.995 2.000 C17 C16 C15 ! Nobs = 1 GEOMETRY BYP ANGLE 119.910 2.000 C8 C13 C12 ! Nobs = 1 GEOMETRY BYP ANGLE 119.893 2.000 C16 C15 C20 ! Nobs = 1 GEOMETRY BYP ANGLE 120.052 2.000 C16 C15 N14 ! Nobs = 1 GEOMETRY BYP ANGLE 120.055 2.000 C20 C15 N14 ! Nobs = 1 GEOMETRY BYP ANGLE 120.061 2.000 C17 C18 C19 ! Nobs = 1 GEOMETRY BYP ANGLE 119.971 2.000 C17 C18 O21 ! Nobs = 1 GEOMETRY BYP ANGLE 119.968 2.000 C19 C18 O21 ! Nobs = 1 GEOMETRY BYP ANGLE 119.984 2.000 C18 C19 C20 ! Nobs = 1 GEOMETRY BYP ANGLE 120.033 2.000 C15 C20 C19 ! Nobs = 1 GEOMETRY BYP ANGLE 106.808 2.000 C22 O21 C18 ! Nobs = 1 GEOMETRY BYP ANGLE 119.997 2.000 C4 N7 C8 ! Nobs = 1 GEOMETRY BYP ANGLE 119.998 2.000 C6 N14 C15 ! Nobs = 1 GEOMETRY BYP ANGLE 109.585 2.000 C22 C23 C24 ! Nobs = 1 GEOMETRY BYP ANGLE 109.452 2.000 C22 C23 O28 ! Nobs = 1 GEOMETRY BYP ANGLE 109.518 2.000 C24 C23 O28 ! Nobs = 1 GEOMETRY BYP ANGLE 109.548 2.000 C23 C24 N25 ! Nobs = 1 GEOMETRY BYP ANGLE 106.713 2.000 C24 N25 C26 ! Nobs = 1 GEOMETRY BYP ANGLE 106.743 2.000 C24 N25 C27 ! Nobs = 1 GEOMETRY BYP ANGLE 106.680 2.000 C26 N25 C27 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY BYP PLANE 4 0.02 C23 C22 O21 C18 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY BYP PLANE 4 0.02 O21 C22 C23 C24 ! Torsion Nobs = 1 ... Value = 179.94 # GEOMETRY BYP TORSION -1060 2.00 O21 C22 C23 O28 ! Nobs = 1 ... Value = -59.95 GEOMETRY BYP PLANE 4 0.02 C6 N1 C2 C3 ! Torsion Nobs = 1 ... Value = -0.12 GEOMETRY BYP PLANE 4 0.02 C2 N1 C6 N5 ! Torsion Nobs = 1 ... Value = 0.37 GEOMETRY BYP PLANE 4 0.02 C2 N1 C6 N14 ! Torsion Nobs = 1 ... Value = -179.94 GEOMETRY BYP PLANE 4 0.02 N1 C2 C3 C4 ! Torsion Nobs = 1 ... Value = 0.10 GEOMETRY BYP PLANE 4 0.02 N1 C2 C3 BR ! Torsion Nobs = 1 ... Value = -179.91 GEOMETRY BYP PLANE 4 0.02 N1 C6 N5 C4 ! Torsion Nobs = 1 ... Value = -0.62 GEOMETRY BYP PLANE 4 0.02 N14 C6 N5 C4 ! Torsion Nobs = 1 ... Value = 179.70 GEOMETRY BYP PLANE 4 0.02 N1 C6 N14 C15 ! Torsion Nobs = 1 ... Value = 5.01 GEOMETRY BYP PLANE 4 0.02 N5 C6 N14 C15 ! Torsion Nobs = 1 ... Value = -175.31 GEOMETRY BYP PLANE 4 0.02 N5 C4 C3 C2 ! Torsion Nobs = 1 ... Value = -0.34 GEOMETRY BYP PLANE 4 0.02 N5 C4 C3 BR ! Torsion Nobs = 1 ... Value = 179.67 GEOMETRY BYP PLANE 4 0.02 N7 C4 C3 C2 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY BYP PLANE 4 0.02 N7 C4 C3 BR ! Torsion Nobs = 1 ... Value = 0.03 GEOMETRY BYP PLANE 4 0.02 C3 C4 N5 C6 ! Torsion Nobs = 1 ... Value = 0.59 GEOMETRY BYP PLANE 4 0.02 N7 C4 N5 C6 ! Torsion Nobs = 1 ... Value = -179.77 GEOMETRY BYP PLANE 4 0.02 C3 C4 N7 C8 ! Torsion Nobs = 1 ... Value = 174.37 GEOMETRY BYP PLANE 4 0.02 N5 C4 N7 C8 ! Torsion Nobs = 1 ... Value = -5.26 GEOMETRY BYP PLANE 4 0.02 C12 C11 C10 C9 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY BYP PLANE 4 0.02 C10 C11 C12 C13 ! Torsion Nobs = 1 ... Value = -0.20 GEOMETRY BYP PLANE 4 0.02 C11 C10 C9 C8 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY BYP PLANE 4 0.02 C10 C9 C8 C13 ! Torsion Nobs = 1 ... Value = 0.31 GEOMETRY BYP PLANE 4 0.02 C10 C9 C8 N7 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY BYP PLANE 4 0.02 C9 C8 C13 C12 ! Torsion Nobs = 1 ... Value = -0.55 GEOMETRY BYP PLANE 4 0.02 N7 C8 C13 C12 ! Torsion Nobs = 1 ... Value = 179.76 GEOMETRY BYP PLANE 4 0.02 C11 C12 C13 C8 ! Torsion Nobs = 1 ... Value = 0.50 GEOMETRY BYP PLANE 4 0.02 C18 C17 C16 C15 ! Torsion Nobs = 1 ... Value = -0.08 GEOMETRY BYP PLANE 4 0.02 C16 C17 C18 C19 ! Torsion Nobs = 1 ... Value = 0.29 GEOMETRY BYP PLANE 4 0.02 C16 C17 C18 O21 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BYP PLANE 4 0.02 C17 C16 C15 C20 ! Torsion Nobs = 1 ... Value = 0.09 GEOMETRY BYP PLANE 4 0.02 C17 C16 C15 N14 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BYP PLANE 4 0.02 C16 C15 C20 C19 ! Torsion Nobs = 1 ... Value = -0.32 GEOMETRY BYP PLANE 4 0.02 N14 C15 C20 C19 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY BYP PLANE 4 0.02 C17 C18 C19 C20 ! Torsion Nobs = 1 ... Value = -0.52 GEOMETRY BYP PLANE 4 0.02 O21 C18 C19 C20 ! Torsion Nobs = 1 ... Value = 179.77 GEOMETRY BYP PLANE 4 0.02 C17 C18 O21 C22 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY BYP PLANE 4 0.02 C19 C18 O21 C22 ! Torsion Nobs = 1 ... Value = -0.25 GEOMETRY BYP PLANE 4 0.02 C18 C19 C20 C15 ! Torsion Nobs = 1 ... Value = 0.53 GEOMETRY BYP PLANE 4 0.02 C22 C23 C24 N25 ! Torsion Nobs = 1 ... Value = -177.66 # GEOMETRY BYP TORSION 1060 2.00 O28 C23 C24 N25 ! Nobs = 1 ... Value = 62.26 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY BYP TRIGONAL 0 0.02 C6 N1 N5 N14 ! Nobs = 1 ... Value = -0.19 GEOMETRY BYP TRIGONAL 0 0.02 C4 C3 N5 N7 ! Nobs = 1 ... Value = 0.21 GEOMETRY BYP TRIGONAL 0 0.02 C3 C2 C4 BR ! Nobs = 1 ... Value = -0.01 GEOMETRY BYP TRIGONAL 0 0.02 C8 C9 C13 N7 ! Nobs = 1 ... Value = -0.18 GEOMETRY BYP TRIGONAL 0 0.02 C15 C16 C20 N14 ! Nobs = 1 ... Value = -0.03 GEOMETRY BYP TRIGONAL 0 0.02 C18 C17 C19 O21 ! Nobs = 1 ... Value = -0.16 GEOMETRY BYP CHIRAL 1 1 C23 C22 C24 O28 ! Nobs = 1 ... Value = 34.31 GEOMETRY BYP CHIRAL 1 1 N25 C24 C26 C27 ! Nobs = 1 ... Value = 39.10 !