! Filename = ads_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 16:46:48 2008 for A. Nonymous ! Auto-generated by XPLO2D from file ads_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 ADS BOND 1.509 0.020 P O1P ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 P O1P GEOMETRY ADS BOND 2.107 0.020 P S2P ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 P S2P GEOMETRY ADS BOND 2.107 0.020 P S3P ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 P S3P GEOMETRY ADS BOND 1.627 0.020 P O5' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 P O5' GEOMETRY ADS BOND 1.417 0.020 O5' C5' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 O5' C5' GEOMETRY ADS BOND 1.519 0.020 C5' C4' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C5' C4' GEOMETRY ADS BOND 1.436 0.020 C4' O4' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C4' O4' GEOMETRY ADS BOND 1.519 0.020 C4' C3' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C4' C3' GEOMETRY ADS BOND 1.444 0.020 O4' C1' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 O4' C1' GEOMETRY ADS BOND 1.412 0.020 C3' O3' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C3' O3' GEOMETRY ADS BOND 1.517 0.020 C3' C2' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C3' C2' GEOMETRY ADS BOND 1.427 0.020 C2' O2' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C2' O2' GEOMETRY ADS BOND 1.529 0.020 C2' C1' ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C2' C1' GEOMETRY ADS BOND 1.464 0.020 C1' N9 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C1' N9 GEOMETRY ADS BOND 1.371 0.020 N9 C8 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 N9 C8 GEOMETRY ADS BOND 1.367 0.020 N9 C4 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 N9 C4 GEOMETRY ADS BOND 1.317 0.020 C8 N7 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C8 N7 GEOMETRY ADS BOND 1.372 0.020 N7 C5 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 N7 C5 GEOMETRY ADS BOND 1.391 0.020 C5 C6 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C5 C6 GEOMETRY ADS BOND 1.386 0.020 C5 C4 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C5 C4 GEOMETRY ADS BOND 1.406 0.020 C6 N6 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C6 N6 GEOMETRY ADS BOND 1.355 0.020 C6 N1 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C6 N1 GEOMETRY ADS BOND 1.355 0.020 N1 C2 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 N1 C2 GEOMETRY ADS BOND 1.351 0.020 C2 N3 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 C2 N3 GEOMETRY ADS BOND 1.342 0.020 N3 C4 ! Nobs = 1 GEOMETRY ADS BCORREL 0.000 10.000 N3 C4 ! ! ANGLE restraints ! GEOMETRY ADS ANGLE 108.777 2.000 O1P P S2P ! Nobs = 1 GEOMETRY ADS ANGLE 108.601 2.000 O1P P S3P ! Nobs = 1 GEOMETRY ADS ANGLE 110.185 2.000 O1P P O5' ! Nobs = 1 GEOMETRY ADS ANGLE 109.759 2.000 S2P P S3P ! Nobs = 1 GEOMETRY ADS ANGLE 109.859 2.000 S2P P O5' ! Nobs = 1 GEOMETRY ADS ANGLE 109.637 2.000 S3P P O5' ! Nobs = 1 GEOMETRY ADS ANGLE 120.244 2.000 P O5' C5' ! Nobs = 1 GEOMETRY ADS ANGLE 108.654 2.000 O5' C5' C4' ! Nobs = 1 GEOMETRY ADS ANGLE 109.772 2.000 C5' C4' O4' ! Nobs = 1 GEOMETRY ADS ANGLE 113.494 2.000 C5' C4' C3' ! Nobs = 1 GEOMETRY ADS ANGLE 105.190 2.000 O4' C4' C3' ! Nobs = 1 GEOMETRY ADS ANGLE 108.344 2.000 C4' O4' C1' ! Nobs = 1 GEOMETRY ADS ANGLE 112.080 2.000 C4' C3' O3' ! Nobs = 1 GEOMETRY ADS ANGLE 102.274 2.000 C4' C3' C2' ! Nobs = 1 GEOMETRY ADS ANGLE 113.508 2.000 O3' C3' C2' ! Nobs = 1 GEOMETRY ADS ANGLE 111.175 2.000 C3' C2' O2' ! Nobs = 1 GEOMETRY ADS ANGLE 102.826 2.000 C3' C2' C1' ! Nobs = 1 GEOMETRY ADS ANGLE 109.223 2.000 O2' C2' C1' ! Nobs = 1 GEOMETRY ADS ANGLE 107.611 2.000 O4' C1' C2' ! Nobs = 1 GEOMETRY ADS ANGLE 109.436 2.000 O4' C1' N9 ! Nobs = 1 GEOMETRY ADS ANGLE 113.598 2.000 C2' C1' N9 ! Nobs = 1 GEOMETRY ADS ANGLE 126.136 2.000 C1' N9 C8 ! Nobs = 1 GEOMETRY ADS ANGLE 126.924 2.000 C1' N9 C4 ! Nobs = 1 GEOMETRY ADS ANGLE 106.940 2.000 C8 N9 C4 ! Nobs = 1 GEOMETRY ADS ANGLE 112.225 2.000 N9 C8 N7 ! Nobs = 1 GEOMETRY ADS ANGLE 104.828 2.000 C8 N7 C5 ! Nobs = 1 GEOMETRY ADS ANGLE 132.391 2.000 N7 C5 C6 ! Nobs = 1 GEOMETRY ADS ANGLE 110.767 2.000 N7 C5 C4 ! Nobs = 1 GEOMETRY ADS ANGLE 116.841 2.000 C6 C5 C4 ! Nobs = 1 GEOMETRY ADS ANGLE 120.662 2.000 C5 C6 N6 ! Nobs = 1 GEOMETRY ADS ANGLE 119.132 2.000 C5 C6 N1 ! Nobs = 1 GEOMETRY ADS ANGLE 120.206 2.000 N6 C6 N1 ! Nobs = 1 GEOMETRY ADS ANGLE 117.475 2.000 C6 N1 C2 ! Nobs = 1 GEOMETRY ADS ANGLE 128.861 2.000 N1 C2 N3 ! Nobs = 1 GEOMETRY ADS ANGLE 110.420 2.000 C2 N3 C4 ! Nobs = 1 GEOMETRY ADS ANGLE 105.240 2.000 N9 C4 C5 ! Nobs = 1 GEOMETRY ADS ANGLE 127.489 2.000 N9 C4 N3 ! Nobs = 1 GEOMETRY ADS ANGLE 127.271 2.000 C5 C4 N3 ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY ADS PLANE 4 0.02 O1P P O5' C5' ! Torsion Nobs = 1 ... Value = 179.99 # GEOMETRY ADS TORSION -1060 2.00 S2P P O5' C5' ! Nobs = 1 ... Value = -60.18 # GEOMETRY ADS TORSION 1060 2.00 S3P P O5' C5' ! Nobs = 1 ... Value = 60.52 # GEOMETRY ADS TORSION 1060 2.00 O5' C5' C4' O4' ! Nobs = 1 ... Value = 62.15 GEOMETRY ADS PLANE 4 0.02 O5' C5' C4' C3' ! Torsion Nobs = 1 ... Value = 179.52 # GEOMETRY ADS TORSION 1090 2.00 C5' C4' C3' O3' ! Nobs = 1 ... Value = 80.97 GEOMETRY ADS PLANE 4 0.02 C4' O4' C1' C2' ! Torsion Nobs = 1 ... Value = -5.14 # GEOMETRY ADS TORSION -1120 2.00 C4' O4' C1' N9 ! Nobs = 1 ... Value = -129.01 # GEOMETRY ADS TORSION -1090 2.00 C4' C3' C2' O2' ! Nobs = 1 ... Value = -84.00 # GEOMETRY ADS TORSION -1090 2.00 C2' C1' N9 C8 ! Nobs = 1 ... Value = -86.44 # GEOMETRY ADS TORSION 1090 2.00 C2' C1' N9 C4 ! Nobs = 1 ... Value = 93.65 GEOMETRY ADS PLANE 4 0.02 C1' N9 C8 N7 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY ADS PLANE 4 0.02 C4 N9 C8 N7 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY ADS PLANE 4 0.02 C1' N9 C4 C5 ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY ADS PLANE 4 0.02 C1' N9 C4 N3 ! Torsion Nobs = 1 ... Value = -0.11 GEOMETRY ADS PLANE 4 0.02 C8 N9 C4 C5 ! Torsion Nobs = 1 ... Value = 0.05 GEOMETRY ADS PLANE 4 0.02 C8 N9 C4 N3 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY ADS PLANE 4 0.02 N9 C8 N7 C5 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY ADS PLANE 4 0.02 C8 N7 C5 C6 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY ADS PLANE 4 0.02 C8 N7 C5 C4 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY ADS PLANE 4 0.02 N7 C5 C6 N6 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY ADS PLANE 4 0.02 N7 C5 C6 N1 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY ADS PLANE 4 0.02 C4 C5 C6 N6 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY ADS PLANE 4 0.02 C4 C5 C6 N1 ! Torsion Nobs = 1 ... Value = -0.05 GEOMETRY ADS PLANE 4 0.02 N7 C5 C4 N9 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY ADS PLANE 4 0.02 N7 C5 C4 N3 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY ADS PLANE 4 0.02 C6 C5 C4 N9 ! Torsion Nobs = 1 ... Value = 179.98 GEOMETRY ADS PLANE 4 0.02 C6 C5 C4 N3 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY ADS PLANE 4 0.02 C5 C6 N1 C2 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY ADS PLANE 4 0.02 N6 C6 N1 C2 ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY ADS PLANE 4 0.02 C6 N1 C2 N3 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY ADS PLANE 4 0.02 N1 C2 N3 C4 ! Torsion Nobs = 1 ... Value = -0.06 GEOMETRY ADS PLANE 4 0.02 C2 N3 C4 N9 ! Torsion Nobs = 1 ... Value = -179.92 GEOMETRY ADS PLANE 4 0.02 C2 N3 C4 C5 ! Torsion Nobs = 1 ... Value = -0.01 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY ADS CHIRAL 1 1 P S3P S2P O1P ! Nobs = 1 ... Value = 38.40 GEOMETRY ADS CHIRAL 1 1 C4' C5' O4' C3' ! Nobs = 1 ... Value = 35.75 GEOMETRY ADS CHIRAL 1 1 C3' C4' O3' C2' ! Nobs = 1 ... Value = 37.30 GEOMETRY ADS CHIRAL 1 1 C2' C3' O2' C1' ! Nobs = 1 ... Value = 40.14 GEOMETRY ADS CHIRAL 1 1 C1' N9 C2' O4' ! Nobs = 1 ... Value = 32.71 GEOMETRY ADS TRIGONAL 0 0.02 N9 C1' C8 C4 ! Nobs = 1 ... Value = 0.05 GEOMETRY ADS TRIGONAL 0 0.02 C5 N7 C6 C4 ! Nobs = 1 ... Value = 0.02 GEOMETRY ADS TRIGONAL 0 0.02 C6 C5 N6 N1 ! Nobs = 1 ... Value = 0.00 GEOMETRY ADS TRIGONAL 0 0.02 C4 N9 C5 N3 ! Nobs = 1 ... Value = -0.04 !