! Filename = a23_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 14:35:41 2008 for A. Nonymous ! Auto-generated by XPLO2D from file a23_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 A23 BOND 1.478 0.020 PC O1C ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 PC O1C GEOMETRY A23 BOND 1.610 0.020 PC O2C ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 PC O2C GEOMETRY A23 BOND 1.631 0.020 PC O3' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 PC O3' GEOMETRY A23 BOND 1.632 0.020 PC O2' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 PC O2' GEOMETRY A23 BOND 1.480 0.020 P OP1 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 P OP1 GEOMETRY A23 BOND 1.611 0.020 P OP2 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 P OP2 GEOMETRY A23 BOND 1.610 0.020 P OP3 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 P OP3 GEOMETRY A23 BOND 1.610 0.020 P O5' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 P O5' GEOMETRY A23 BOND 1.429 0.020 O5' C5' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 O5' C5' GEOMETRY A23 BOND 1.529 0.020 C5' C4' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C5' C4' GEOMETRY A23 BOND 1.444 0.020 C4' O4' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C4' O4' GEOMETRY A23 BOND 1.544 0.020 C4' C3' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C4' C3' GEOMETRY A23 BOND 1.444 0.020 O4' C1' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 O4' C1' GEOMETRY A23 BOND 1.439 0.020 C3' O3' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C3' O3' GEOMETRY A23 BOND 1.544 0.020 C3' C2' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C3' C2' GEOMETRY A23 BOND 1.449 0.020 C2' O2' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C2' O2' GEOMETRY A23 BOND 1.543 0.020 C2' C1' ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C2' C1' GEOMETRY A23 BOND 1.465 0.020 C1' N9 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C1' N9 GEOMETRY A23 BOND 1.364 0.020 N9 C8 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 N9 C8 GEOMETRY A23 BOND 1.372 0.020 N9 C4 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 N9 C4 GEOMETRY A23 BOND 1.302 0.020 C8 N7 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C8 N7 GEOMETRY A23 BOND 1.355 0.020 N7 C5 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 N7 C5 GEOMETRY A23 BOND 1.406 0.020 C5 C6 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C5 C6 GEOMETRY A23 BOND 1.405 0.020 C5 C4 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C5 C4 GEOMETRY A23 BOND 1.384 0.020 C6 N6 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C6 N6 GEOMETRY A23 BOND 1.329 0.020 C6 N1 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C6 N1 GEOMETRY A23 BOND 1.320 0.020 N1 C2 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 N1 C2 GEOMETRY A23 BOND 1.317 0.020 C2 N3 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 C2 N3 GEOMETRY A23 BOND 1.328 0.020 N3 C4 ! Nobs = 1 GEOMETRY A23 BCORREL 0.000 10.000 N3 C4 ! ! ANGLE restraints ! GEOMETRY A23 ANGLE 112.295 2.000 O1C PC O2C ! Nobs = 1 GEOMETRY A23 ANGLE 110.937 2.000 O1C PC O3' ! Nobs = 1 GEOMETRY A23 ANGLE 110.975 2.000 O1C PC O2' ! Nobs = 1 GEOMETRY A23 ANGLE 110.818 2.000 O2C PC O3' ! Nobs = 1 GEOMETRY A23 ANGLE 110.832 2.000 O2C PC O2' ! Nobs = 1 GEOMETRY A23 ANGLE 100.399 2.000 O3' PC O2' ! Nobs = 1 GEOMETRY A23 ANGLE 109.452 2.000 OP1 P OP2 ! Nobs = 1 GEOMETRY A23 ANGLE 109.483 2.000 OP1 P OP3 ! Nobs = 1 GEOMETRY A23 ANGLE 109.486 2.000 OP1 P O5' ! Nobs = 1 GEOMETRY A23 ANGLE 109.498 2.000 OP2 P OP3 ! Nobs = 1 GEOMETRY A23 ANGLE 109.437 2.000 OP2 P O5' ! Nobs = 1 GEOMETRY A23 ANGLE 109.471 2.000 OP3 P O5' ! Nobs = 1 GEOMETRY A23 ANGLE 106.812 2.000 P O5' C5' ! Nobs = 1 GEOMETRY A23 ANGLE 109.493 2.000 O5' C5' C4' ! Nobs = 1 GEOMETRY A23 ANGLE 110.399 2.000 C5' C4' O4' ! Nobs = 1 GEOMETRY A23 ANGLE 110.503 2.000 C5' C4' C3' ! Nobs = 1 GEOMETRY A23 ANGLE 104.743 2.000 O4' C4' C3' ! Nobs = 1 GEOMETRY A23 ANGLE 105.258 2.000 C4' O4' C1' ! Nobs = 1 GEOMETRY A23 ANGLE 108.821 2.000 C4' C3' O3' ! Nobs = 1 GEOMETRY A23 ANGLE 104.153 2.000 C4' C3' C2' ! Nobs = 1 GEOMETRY A23 ANGLE 109.995 2.000 O3' C3' C2' ! Nobs = 1 GEOMETRY A23 ANGLE 103.311 2.000 PC O3' C3' ! Nobs = 1 GEOMETRY A23 ANGLE 108.960 2.000 C3' C2' O2' ! Nobs = 1 GEOMETRY A23 ANGLE 104.017 2.000 C3' C2' C1' ! Nobs = 1 GEOMETRY A23 ANGLE 109.033 2.000 O2' C2' C1' ! Nobs = 1 GEOMETRY A23 ANGLE 103.410 2.000 PC O2' C2' ! Nobs = 1 GEOMETRY A23 ANGLE 104.906 2.000 O4' C1' C2' ! Nobs = 1 GEOMETRY A23 ANGLE 110.349 2.000 O4' C1' N9 ! Nobs = 1 GEOMETRY A23 ANGLE 110.436 2.000 C2' C1' N9 ! Nobs = 1 GEOMETRY A23 ANGLE 126.253 2.000 C1' N9 C8 ! Nobs = 1 GEOMETRY A23 ANGLE 126.326 2.000 C1' N9 C4 ! Nobs = 1 GEOMETRY A23 ANGLE 107.420 2.000 C8 N9 C4 ! Nobs = 1 GEOMETRY A23 ANGLE 109.968 2.000 N9 C8 N7 ! Nobs = 1 GEOMETRY A23 ANGLE 109.426 2.000 C8 N7 C5 ! Nobs = 1 GEOMETRY A23 ANGLE 134.650 2.000 N7 C5 C6 ! Nobs = 1 GEOMETRY A23 ANGLE 107.163 2.000 N7 C5 C4 ! Nobs = 1 GEOMETRY A23 ANGLE 118.183 2.000 C6 C5 C4 ! Nobs = 1 GEOMETRY A23 ANGLE 120.770 2.000 C5 C6 N6 ! Nobs = 1 GEOMETRY A23 ANGLE 118.422 2.000 C5 C6 N1 ! Nobs = 1 GEOMETRY A23 ANGLE 120.807 2.000 N6 C6 N1 ! Nobs = 1 GEOMETRY A23 ANGLE 121.193 2.000 C6 N1 C2 ! Nobs = 1 GEOMETRY A23 ANGLE 122.500 2.000 N1 C2 N3 ! Nobs = 1 GEOMETRY A23 ANGLE 120.605 2.000 C2 N3 C4 ! Nobs = 1 GEOMETRY A23 ANGLE 106.022 2.000 N9 C4 C5 ! Nobs = 1 GEOMETRY A23 ANGLE 134.883 2.000 N9 C4 N3 ! Nobs = 1 GEOMETRY A23 ANGLE 119.094 2.000 C5 C4 N3 ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY A23 TORSION 1090 2.00 O2C PC O3' C3' ! Nobs = 1 ... Value = 82.46 # GEOMETRY A23 TORSION -1090 2.00 O2C PC O2' C2' ! Nobs = 1 ... Value = -82.13 # GEOMETRY A23 TORSION 1060 2.00 OP1 P O5' C5' ! Nobs = 1 ... Value = 60.02 GEOMETRY A23 PLANE 4 0.02 OP2 P O5' C5' ! Torsion Nobs = 1 ... Value = 179.99 # GEOMETRY A23 TORSION -1060 2.00 OP3 P O5' C5' ! Nobs = 1 ... Value = -60.00 GEOMETRY A23 PLANE 4 0.02 P O5' C5' C4' ! Torsion Nobs = 1 ... Value = -179.98 # GEOMETRY A23 TORSION 1060 2.00 O5' C5' C4' O4' ! Nobs = 1 ... Value = 61.46 GEOMETRY A23 PLANE 4 0.02 O5' C5' C4' C3' ! Torsion Nobs = 1 ... Value = 176.86 # GEOMETRY A23 TORSION 1090 2.00 C5' C4' C3' O3' ! Nobs = 1 ... Value = 99.78 # GEOMETRY A23 TORSION -1120 2.00 C4' C3' C2' O2' ! Nobs = 1 ... Value = -116.06 GEOMETRY A23 PLANE 4 0.02 C4' C3' C2' C1' ! Torsion Nobs = 1 ... Value = 0.12 GEOMETRY A23 PLANE 4 0.02 O3' C3' C2' O2' ! Torsion Nobs = 1 ... Value = 0.42 # GEOMETRY A23 TORSION 1120 2.00 O3' C3' C2' C1' ! Nobs = 1 ... Value = 116.60 # GEOMETRY A23 TORSION -1090 2.00 C2' C1' N9 C8 ! Nobs = 1 ... Value = -88.39 # GEOMETRY A23 TORSION 1090 2.00 C2' C1' N9 C4 ! Nobs = 1 ... Value = 91.46 GEOMETRY A23 PLANE 4 0.02 C1' N9 C8 N7 ! Torsion Nobs = 1 ... Value = 179.93 GEOMETRY A23 PLANE 4 0.02 C4 N9 C8 N7 ! Torsion Nobs = 1 ... Value = 0.06 GEOMETRY A23 PLANE 4 0.02 C1' N9 C4 C5 ! Torsion Nobs = 1 ... Value = -179.71 GEOMETRY A23 PLANE 4 0.02 C1' N9 C4 N3 ! Torsion Nobs = 1 ... Value = 0.15 GEOMETRY A23 PLANE 4 0.02 C8 N9 C4 C5 ! Torsion Nobs = 1 ... Value = 0.17 GEOMETRY A23 PLANE 4 0.02 C8 N9 C4 N3 ! Torsion Nobs = 1 ... Value = -179.97 GEOMETRY A23 PLANE 4 0.02 N9 C8 N7 C5 ! Torsion Nobs = 1 ... Value = -0.27 GEOMETRY A23 PLANE 4 0.02 C8 N7 C5 C6 ! Torsion Nobs = 1 ... Value = 179.49 GEOMETRY A23 PLANE 4 0.02 C8 N7 C5 C4 ! Torsion Nobs = 1 ... Value = 0.37 GEOMETRY A23 PLANE 4 0.02 N7 C5 C6 N6 ! Torsion Nobs = 1 ... Value = 0.70 GEOMETRY A23 PLANE 4 0.02 N7 C5 C6 N1 ! Torsion Nobs = 1 ... Value = -179.56 GEOMETRY A23 PLANE 4 0.02 C4 C5 C6 N6 ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY A23 PLANE 4 0.02 C4 C5 C6 N1 ! Torsion Nobs = 1 ... Value = -0.51 GEOMETRY A23 PLANE 4 0.02 N7 C5 C4 N9 ! Torsion Nobs = 1 ... Value = -0.33 GEOMETRY A23 PLANE 4 0.02 N7 C5 C4 N3 ! Torsion Nobs = 1 ... Value = 179.79 GEOMETRY A23 PLANE 4 0.02 C6 C5 C4 N9 ! Torsion Nobs = 1 ... Value = -179.62 GEOMETRY A23 PLANE 4 0.02 C6 C5 C4 N3 ! Torsion Nobs = 1 ... Value = 0.49 GEOMETRY A23 PLANE 4 0.02 C5 C6 N1 C2 ! Torsion Nobs = 1 ... Value = 0.27 GEOMETRY A23 PLANE 4 0.02 N6 C6 N1 C2 ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY A23 PLANE 4 0.02 C6 N1 C2 N3 ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY A23 PLANE 4 0.02 N1 C2 N3 C4 ! Torsion Nobs = 1 ... Value = -0.02 GEOMETRY A23 PLANE 4 0.02 C2 N3 C4 N9 ! Torsion Nobs = 1 ... Value = 179.92 GEOMETRY A23 PLANE 4 0.02 C2 N3 C4 C5 ! Torsion Nobs = 1 ... Value = -0.24 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY A23 CHIRAL 1 1 PC O3' O2C O1C ! Nobs = 1 ... Value = 33.40 GEOMETRY A23 CHIRAL 1 1 P OP3 OP2 OP1 ! Nobs = 1 ... Value = 35.83 GEOMETRY A23 CHIRAL 1 1 C4' C5' O4' C3' ! Nobs = 1 ... Value = 38.14 GEOMETRY A23 CHIRAL 1 1 C3' C4' O3' C2' ! Nobs = 1 ... Value = 38.94 GEOMETRY A23 CHIRAL 1 1 C2' C3' O2' C1' ! Nobs = 1 ... Value = 39.60 GEOMETRY A23 CHIRAL 1 1 C1' N9 C2' O4' ! Nobs = 1 ... Value = 34.53 GEOMETRY A23 TRIGONAL 0 0.02 N9 C1' C8 C4 ! Nobs = 1 ... Value = -0.08 GEOMETRY A23 TRIGONAL 0 0.02 C5 N7 C6 C4 ! Nobs = 1 ... Value = 0.61 GEOMETRY A23 TRIGONAL 0 0.02 C6 C5 N6 N1 ! Nobs = 1 ... Value = -0.15 GEOMETRY A23 TRIGONAL 0 0.02 C4 N9 C5 N3 ! Nobs = 1 ... Value = -0.06 !