! Filename = 2bl_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 03:25:18 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 2bl_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 2BL BOND 1.514 0.020 C CA ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 C CA GEOMETRY 2BL BOND 1.213 0.020 C O ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 C O GEOMETRY 2BL BOND 1.360 0.020 C N ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 C N GEOMETRY 2BL BOND 1.537 0.020 CA CB ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CA CB GEOMETRY 2BL BOND 1.531 0.020 CA CD ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CA CD GEOMETRY 2BL BOND 1.506 0.020 CB CC ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CB CC GEOMETRY 2BL BOND 1.474 0.020 CB N ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CB N GEOMETRY 2BL BOND 1.207 0.020 CC OA ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CC OA GEOMETRY 2BL BOND 1.342 0.020 CC OB ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CC OB GEOMETRY 2BL BOND 1.529 0.020 CD CE ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CD CE GEOMETRY 2BL BOND 1.382 0.020 CF CG1 ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CF CG1 GEOMETRY 2BL BOND 1.382 0.020 CF CG2 ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CF CG2 GEOMETRY 2BL BOND 1.763 0.020 CF S ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CF S GEOMETRY 2BL BOND 1.382 0.020 CG1 CH1 ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CG1 CH1 GEOMETRY 2BL BOND 1.383 0.020 CG2 CH2 ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CG2 CH2 GEOMETRY 2BL BOND 1.381 0.020 CH1 CI ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CH1 CI GEOMETRY 2BL BOND 1.382 0.020 CH2 CI ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CH2 CI GEOMETRY 2BL BOND 1.507 0.020 CI CJ ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 CI CJ GEOMETRY 2BL BOND 1.421 0.020 OC S ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 OC S GEOMETRY 2BL BOND 1.421 0.020 OD S ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 OD S GEOMETRY 2BL BOND 1.655 0.020 S N ! Nobs = 1 GEOMETRY 2BL BCORREL 0.000 10.000 S N ! ! ANGLE restraints ! GEOMETRY 2BL ANGLE 134.267 2.000 CA C O ! Nobs = 1 GEOMETRY 2BL ANGLE 91.561 2.000 CA C N ! Nobs = 1 GEOMETRY 2BL ANGLE 134.172 2.000 O C N ! Nobs = 1 GEOMETRY 2BL ANGLE 86.710 2.000 C CA CB ! Nobs = 1 GEOMETRY 2BL ANGLE 113.720 2.000 C CA CD ! Nobs = 1 GEOMETRY 2BL ANGLE 113.693 2.000 CB CA CD ! Nobs = 1 GEOMETRY 2BL ANGLE 113.721 2.000 CA CB CC ! Nobs = 1 GEOMETRY 2BL ANGLE 86.475 2.000 CA CB N ! Nobs = 1 GEOMETRY 2BL ANGLE 113.809 2.000 CC CB N ! Nobs = 1 GEOMETRY 2BL ANGLE 119.967 2.000 CB CC OA ! Nobs = 1 GEOMETRY 2BL ANGLE 120.009 2.000 CB CC OB ! Nobs = 1 GEOMETRY 2BL ANGLE 120.024 2.000 OA CC OB ! Nobs = 1 GEOMETRY 2BL ANGLE 109.457 2.000 CA CD CE ! Nobs = 1 GEOMETRY 2BL ANGLE 120.001 2.000 CG1 CF CG2 ! Nobs = 1 GEOMETRY 2BL ANGLE 120.000 2.000 CG1 CF S ! Nobs = 1 GEOMETRY 2BL ANGLE 119.998 2.000 CG2 CF S ! Nobs = 1 GEOMETRY 2BL ANGLE 119.986 2.000 CF CG1 CH1 ! Nobs = 1 GEOMETRY 2BL ANGLE 120.000 2.000 CF CG2 CH2 ! Nobs = 1 GEOMETRY 2BL ANGLE 119.997 2.000 CG1 CH1 CI ! Nobs = 1 GEOMETRY 2BL ANGLE 119.966 2.000 CG2 CH2 CI ! Nobs = 1 GEOMETRY 2BL ANGLE 120.047 2.000 CH1 CI CH2 ! Nobs = 1 GEOMETRY 2BL ANGLE 119.995 2.000 CH1 CI CJ ! Nobs = 1 GEOMETRY 2BL ANGLE 119.958 2.000 CH2 CI CJ ! Nobs = 1 GEOMETRY 2BL ANGLE 105.732 2.000 CF S OC ! Nobs = 1 GEOMETRY 2BL ANGLE 105.738 2.000 CF S OD ! Nobs = 1 GEOMETRY 2BL ANGLE 107.357 2.000 CF S N ! Nobs = 1 GEOMETRY 2BL ANGLE 125.381 2.000 OC S OD ! Nobs = 1 GEOMETRY 2BL ANGLE 105.777 2.000 OC S N ! Nobs = 1 GEOMETRY 2BL ANGLE 105.827 2.000 OD S N ! Nobs = 1 GEOMETRY 2BL ANGLE 95.253 2.000 C N CB ! Nobs = 1 GEOMETRY 2BL ANGLE 132.406 2.000 C N S ! Nobs = 1 GEOMETRY 2BL ANGLE 132.341 2.000 CB N S ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY 2BL PLANE 4 0.02 O C CA CB ! Torsion Nobs = 1 ... Value = -179.96 # GEOMETRY 2BL TORSION -1060 2.00 O C CA CD ! Nobs = 1 ... Value = -65.48 GEOMETRY 2BL PLANE 4 0.02 N C CA CB ! Torsion Nobs = 1 ... Value = -0.05 # GEOMETRY 2BL TORSION 1120 2.00 N C CA CD ! Nobs = 1 ... Value = 114.43 GEOMETRY 2BL PLANE 4 0.02 CA C N CB ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY 2BL PLANE 4 0.02 CA C N S ! Torsion Nobs = 1 ... Value = -179.91 GEOMETRY 2BL PLANE 4 0.02 O C N CB ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY 2BL PLANE 4 0.02 O C N S ! Torsion Nobs = 1 ... Value = -0.01 # GEOMETRY 2BL TORSION -1120 2.00 C CA CB CC ! Nobs = 1 ... Value = -114.46 GEOMETRY 2BL PLANE 4 0.02 C CA CB N ! Torsion Nobs = 1 ... Value = 0.04 # GEOMETRY 2BL TORSION -1120 2.00 CD CA CB N ! Nobs = 1 ... Value = -114.46 # GEOMETRY 2BL TORSION 1090 2.00 C CA CD CE ! Nobs = 1 ... Value = 81.11 GEOMETRY 2BL PLANE 4 0.02 CB CA CD CE ! Torsion Nobs = 1 ... Value = 178.26 # GEOMETRY 2BL TORSION 1090 2.00 CA CB CC OA ! Nobs = 1 ... Value = 89.99 # GEOMETRY 2BL TORSION -1090 2.00 CA CB CC OB ! Nobs = 1 ... Value = -89.99 GEOMETRY 2BL PLANE 4 0.02 N CB CC OA ! Torsion Nobs = 1 ... Value = -6.93 GEOMETRY 2BL PLANE 4 0.02 N CB CC OB ! Torsion Nobs = 1 ... Value = 173.09 GEOMETRY 2BL PLANE 4 0.02 CA CB N C ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY 2BL PLANE 4 0.02 CA CB N S ! Torsion Nobs = 1 ... Value = 179.91 # GEOMETRY 2BL TORSION 1120 2.00 CC CB N C ! Nobs = 1 ... Value = 114.37 # GEOMETRY 2BL TORSION -1060 2.00 CC CB N S ! Nobs = 1 ... Value = -65.67 GEOMETRY 2BL PLANE 4 0.02 CG2 CF CG1 CH1 ! Torsion Nobs = 1 ... Value = 0.30 GEOMETRY 2BL PLANE 4 0.02 S CF CG1 CH1 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY 2BL PLANE 4 0.02 CG1 CF CG2 CH2 ! Torsion Nobs = 1 ... Value = -0.50 GEOMETRY 2BL PLANE 4 0.02 S CF CG2 CH2 ! Torsion Nobs = 1 ... Value = 179.79 # GEOMETRY 2BL TORSION 1090 2.00 CG1 CF S N ! Nobs = 1 ... Value = 89.98 # GEOMETRY 2BL TORSION -1090 2.00 CG2 CF S N ! Nobs = 1 ... Value = -90.31 GEOMETRY 2BL PLANE 4 0.02 CF CG1 CH1 CI ! Torsion Nobs = 1 ... Value = -0.08 GEOMETRY 2BL PLANE 4 0.02 CF CG2 CH2 CI ! Torsion Nobs = 1 ... Value = 0.47 GEOMETRY 2BL PLANE 4 0.02 CG1 CH1 CI CH2 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY 2BL PLANE 4 0.02 CG1 CH1 CI CJ ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY 2BL PLANE 4 0.02 CG2 CH2 CI CH1 ! Torsion Nobs = 1 ... Value = -0.25 GEOMETRY 2BL PLANE 4 0.02 CG2 CH2 CI CJ ! Torsion Nobs = 1 ... Value = 179.81 # GEOMETRY 2BL TORSION -1090 2.00 CF S N C ! Nobs = 1 ... Value = -89.98 # GEOMETRY 2BL TORSION 1090 2.00 CF S N CB ! Nobs = 1 ... Value = 90.07 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY 2BL TRIGONAL 0 0.02 C CA O N ! Nobs = 1 ... Value = -0.07 GEOMETRY 2BL CHIRAL 1 1 CA C CB CD ! Nobs = 1 ... Value = 33.11 GEOMETRY 2BL CHIRAL 1 1 CB CA CC N ! Nobs = 1 ... Value = 45.93 GEOMETRY 2BL TRIGONAL 0 0.02 CC CB OA OB ! Nobs = 1 ... Value = 0.01 GEOMETRY 2BL TRIGONAL 0 0.02 CF CG1 CG2 S ! Nobs = 1 ... Value = -0.18 GEOMETRY 2BL TRIGONAL 0 0.02 CI CH1 CH2 CJ ! Nobs = 1 ... Value = -0.04 GEOMETRY 2BL CHIRAL 1 1 S OD OC CF ! Nobs = 1 ... Value = 26.28 GEOMETRY 2BL TRIGONAL 0 0.02 N C CB S ! Nobs = 1 ... Value = 0.02 !