! Filename = bfa_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 23:30:54 2008 for A. Nonymous ! Auto-generated by XPLO2D from file bfa_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 BFA BOND 1.891 0.020 BR C5 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 BR C5 GEOMETRY BFA BOND 1.386 0.020 C4 C3 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C4 C3 GEOMETRY BFA BOND 1.465 0.020 C4 C12 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C4 C12 GEOMETRY BFA BOND 1.474 0.020 C4 CD1 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C4 CD1 GEOMETRY BFA BOND 1.390 0.020 C3 C2 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C3 C2 GEOMETRY BFA BOND 1.357 0.020 C2 C1 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C2 C1 GEOMETRY BFA BOND 1.412 0.020 C1 C11 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C1 C11 GEOMETRY BFA BOND 1.329 0.020 N9 C11 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 N9 C11 GEOMETRY BFA BOND 1.328 0.020 N9 C13 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 N9 C13 GEOMETRY BFA BOND 1.357 0.020 C8 C7 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C8 C7 GEOMETRY BFA BOND 1.412 0.020 C8 C13 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C8 C13 GEOMETRY BFA BOND 1.396 0.020 C7 C6 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C7 C6 GEOMETRY BFA BOND 1.359 0.020 C6 C5 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C6 C5 GEOMETRY BFA BOND 1.411 0.020 C5 C14 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C5 C14 GEOMETRY BFA BOND 1.466 0.020 C12 C11 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C12 C11 GEOMETRY BFA BOND 1.325 0.020 C12 N10 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C12 N10 GEOMETRY BFA BOND 1.468 0.020 C13 C14 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C13 C14 GEOMETRY BFA BOND 1.330 0.020 C14 N10 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 C14 N10 GEOMETRY BFA BOND 1.216 0.020 CD1 OD1 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 CD1 OD1 GEOMETRY BFA BOND 1.348 0.020 CD1 ND1 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 CD1 ND1 GEOMETRY BFA BOND 1.465 0.020 ND1 CD2 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 ND1 CD2 GEOMETRY BFA BOND 1.529 0.020 CD2 CD3 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 CD2 CD3 GEOMETRY BFA BOND 1.469 0.020 CD3 ND2 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 CD3 ND2 GEOMETRY BFA BOND 1.469 0.020 ND2 CD7 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 ND2 CD7 GEOMETRY BFA BOND 1.468 0.020 ND2 CD8 ! Nobs = 1 GEOMETRY BFA BCORREL 0.000 10.000 ND2 CD8 ! ! ANGLE restraints ! GEOMETRY BFA ANGLE 118.534 2.000 C3 C4 C12 ! Nobs = 1 GEOMETRY BFA ANGLE 120.726 2.000 C3 C4 CD1 ! Nobs = 1 GEOMETRY BFA ANGLE 120.740 2.000 C12 C4 CD1 ! Nobs = 1 GEOMETRY BFA ANGLE 121.313 2.000 C4 C3 C2 ! Nobs = 1 GEOMETRY BFA ANGLE 122.578 2.000 C3 C2 C1 ! Nobs = 1 GEOMETRY BFA ANGLE 120.506 2.000 C2 C1 C11 ! Nobs = 1 GEOMETRY BFA ANGLE 119.569 2.000 C11 N9 C13 ! Nobs = 1 GEOMETRY BFA ANGLE 119.618 2.000 C7 C8 C13 ! Nobs = 1 GEOMETRY BFA ANGLE 121.718 2.000 C8 C7 C6 ! Nobs = 1 GEOMETRY BFA ANGLE 121.690 2.000 C7 C6 C5 ! Nobs = 1 GEOMETRY BFA ANGLE 120.194 2.000 BR C5 C6 ! Nobs = 1 GEOMETRY BFA ANGLE 120.216 2.000 BR C5 C14 ! Nobs = 1 GEOMETRY BFA ANGLE 119.590 2.000 C6 C5 C14 ! Nobs = 1 GEOMETRY BFA ANGLE 118.277 2.000 C4 C12 C11 ! Nobs = 1 GEOMETRY BFA ANGLE 121.240 2.000 C4 C12 N10 ! Nobs = 1 GEOMETRY BFA ANGLE 120.478 2.000 C11 C12 N10 ! Nobs = 1 GEOMETRY BFA ANGLE 121.088 2.000 C1 C11 N9 ! Nobs = 1 GEOMETRY BFA ANGLE 118.790 2.000 C1 C11 C12 ! Nobs = 1 GEOMETRY BFA ANGLE 120.121 2.000 N9 C11 C12 ! Nobs = 1 GEOMETRY BFA ANGLE 121.116 2.000 N9 C13 C8 ! Nobs = 1 GEOMETRY BFA ANGLE 120.185 2.000 N9 C13 C14 ! Nobs = 1 GEOMETRY BFA ANGLE 118.699 2.000 C8 C13 C14 ! Nobs = 1 GEOMETRY BFA ANGLE 118.685 2.000 C5 C14 C13 ! Nobs = 1 GEOMETRY BFA ANGLE 121.109 2.000 C5 C14 N10 ! Nobs = 1 GEOMETRY BFA ANGLE 120.206 2.000 C13 C14 N10 ! Nobs = 1 GEOMETRY BFA ANGLE 119.439 2.000 C12 N10 C14 ! Nobs = 1 GEOMETRY BFA ANGLE 120.016 2.000 C4 CD1 OD1 ! Nobs = 1 GEOMETRY BFA ANGLE 120.008 2.000 C4 CD1 ND1 ! Nobs = 1 GEOMETRY BFA ANGLE 119.976 2.000 OD1 CD1 ND1 ! Nobs = 1 GEOMETRY BFA ANGLE 120.024 2.000 CD1 ND1 CD2 ! Nobs = 1 GEOMETRY BFA ANGLE 109.523 2.000 ND1 CD2 CD3 ! Nobs = 1 GEOMETRY BFA ANGLE 109.512 2.000 CD2 CD3 ND2 ! Nobs = 1 GEOMETRY BFA ANGLE 106.672 2.000 CD3 ND2 CD7 ! Nobs = 1 GEOMETRY BFA ANGLE 106.708 2.000 CD3 ND2 CD8 ! Nobs = 1 GEOMETRY BFA ANGLE 106.691 2.000 CD7 ND2 CD8 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY BFA PLANE 4 0.02 C12 C4 C3 C2 ! Torsion Nobs = 1 ... Value = 0.21 GEOMETRY BFA PLANE 4 0.02 CD1 C4 C3 C2 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY BFA PLANE 4 0.02 C3 C4 C12 C11 ! Torsion Nobs = 1 ... Value = -0.50 GEOMETRY BFA PLANE 4 0.02 C3 C4 C12 N10 ! Torsion Nobs = 1 ... Value = -179.63 GEOMETRY BFA PLANE 4 0.02 CD1 C4 C12 C11 ! Torsion Nobs = 1 ... Value = 179.76 GEOMETRY BFA PLANE 4 0.02 CD1 C4 C12 N10 ! Torsion Nobs = 1 ... Value = 0.63 GEOMETRY BFA PLANE 4 0.02 C3 C4 CD1 OD1 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BFA PLANE 4 0.02 C3 C4 CD1 ND1 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY BFA PLANE 4 0.02 C12 C4 CD1 OD1 ! Torsion Nobs = 1 ... Value = -0.23 GEOMETRY BFA PLANE 4 0.02 C12 C4 CD1 ND1 ! Torsion Nobs = 1 ... Value = 179.72 GEOMETRY BFA PLANE 4 0.02 C4 C3 C2 C1 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY BFA PLANE 4 0.02 C3 C2 C1 C11 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY BFA PLANE 4 0.02 C2 C1 C11 N9 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY BFA PLANE 4 0.02 C2 C1 C11 C12 ! Torsion Nobs = 1 ... Value = -0.28 GEOMETRY BFA PLANE 4 0.02 C13 N9 C11 C1 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY BFA PLANE 4 0.02 C13 N9 C11 C12 ! Torsion Nobs = 1 ... Value = 0.20 GEOMETRY BFA PLANE 4 0.02 C11 N9 C13 C8 ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BFA PLANE 4 0.02 C11 N9 C13 C14 ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY BFA PLANE 4 0.02 C13 C8 C7 C6 ! Torsion Nobs = 1 ... Value = 0.12 GEOMETRY BFA PLANE 4 0.02 C7 C8 C13 N9 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY BFA PLANE 4 0.02 C7 C8 C13 C14 ! Torsion Nobs = 1 ... Value = -0.10 GEOMETRY BFA PLANE 4 0.02 C8 C7 C6 C5 ! Torsion Nobs = 1 ... Value = -0.09 GEOMETRY BFA PLANE 4 0.02 C7 C6 C5 BR ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY BFA PLANE 4 0.02 C7 C6 C5 C14 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY BFA PLANE 4 0.02 BR C5 C14 C13 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY BFA PLANE 4 0.02 BR C5 C14 N10 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BFA PLANE 4 0.02 C6 C5 C14 C13 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY BFA PLANE 4 0.02 C6 C5 C14 N10 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY BFA PLANE 4 0.02 C4 C12 C11 C1 ! Torsion Nobs = 1 ... Value = 0.53 GEOMETRY BFA PLANE 4 0.02 C4 C12 C11 N9 ! Torsion Nobs = 1 ... Value = -179.69 GEOMETRY BFA PLANE 4 0.02 N10 C12 C11 C1 ! Torsion Nobs = 1 ... Value = 179.67 GEOMETRY BFA PLANE 4 0.02 N10 C12 C11 N9 ! Torsion Nobs = 1 ... Value = -0.56 GEOMETRY BFA PLANE 4 0.02 C4 C12 N10 C14 ! Torsion Nobs = 1 ... Value = 179.71 GEOMETRY BFA PLANE 4 0.02 C11 C12 N10 C14 ! Torsion Nobs = 1 ... Value = 0.60 GEOMETRY BFA PLANE 4 0.02 N9 C13 C14 C5 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY BFA PLANE 4 0.02 N9 C13 C14 N10 ! Torsion Nobs = 1 ... Value = -0.03 GEOMETRY BFA PLANE 4 0.02 C8 C13 C14 C5 ! Torsion Nobs = 1 ... Value = 0.04 GEOMETRY BFA PLANE 4 0.02 C8 C13 C14 N10 ! Torsion Nobs = 1 ... Value = -179.95 GEOMETRY BFA PLANE 4 0.02 C5 C14 N10 C12 ! Torsion Nobs = 1 ... Value = 179.68 GEOMETRY BFA PLANE 4 0.02 C13 C14 N10 C12 ! Torsion Nobs = 1 ... Value = -0.33 GEOMETRY BFA PLANE 4 0.02 C4 CD1 ND1 CD2 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY BFA PLANE 4 0.02 OD1 CD1 ND1 CD2 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY BFA PLANE 4 0.02 CD1 ND1 CD2 CD3 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY BFA PLANE 4 0.02 ND1 CD2 CD3 ND2 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY BFA PLANE 4 0.02 CD2 CD3 ND2 CD7 ! Torsion Nobs = 1 ... Value = -179.97 # GEOMETRY BFA TORSION -1060 2.00 CD2 CD3 ND2 CD8 ! Nobs = 1 ... Value = -66.21 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY BFA TRIGONAL 0 0.02 C4 C3 C12 CD1 ! Nobs = 1 ... Value = -0.15 GEOMETRY BFA TRIGONAL 0 0.02 C5 BR C6 C14 ! Nobs = 1 ... Value = -0.01 GEOMETRY BFA TRIGONAL 0 0.02 C12 C4 C11 N10 ! Nobs = 1 ... Value = 0.48 GEOMETRY BFA TRIGONAL 0 0.02 C11 C1 N9 C12 ! Nobs = 1 ... Value = -0.14 GEOMETRY BFA TRIGONAL 0 0.02 C13 N9 C8 C14 ! Nobs = 1 ... Value = 0.05 GEOMETRY BFA TRIGONAL 0 0.02 C14 C5 C13 N10 ! Nobs = 1 ... Value = 0.00 GEOMETRY BFA TRIGONAL 0 0.02 CD1 C4 OD1 ND1 ! Nobs = 1 ... Value = -0.03 GEOMETRY BFA CHIRAL 1 1 ND2 CD3 CD7 CD8 ! Nobs = 1 ... Value = 39.10 !