! Filename = anp_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 19:18:17 2008 for A. Nonymous ! Auto-generated by XPLO2D from file anp_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 ANP BOND 1.480 0.020 PG O1G ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PG O1G GEOMETRY ANP BOND 1.609 0.020 PG O2G ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PG O2G GEOMETRY ANP BOND 1.609 0.020 PG O3G ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PG O3G GEOMETRY ANP BOND 1.683 0.020 PG N3B ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PG N3B GEOMETRY ANP BOND 1.479 0.020 PB O1B ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PB O1B GEOMETRY ANP BOND 1.610 0.020 PB O2B ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PB O2B GEOMETRY ANP BOND 1.683 0.020 PB N3B ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PB N3B GEOMETRY ANP BOND 1.610 0.020 PB O3A ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PB O3A GEOMETRY ANP BOND 1.480 0.020 PA O1A ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PA O1A GEOMETRY ANP BOND 1.610 0.020 PA O2A ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PA O2A GEOMETRY ANP BOND 1.609 0.020 PA O3A ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PA O3A GEOMETRY ANP BOND 1.610 0.020 PA O5' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 PA O5' GEOMETRY ANP BOND 1.428 0.020 O5' C5' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 O5' C5' GEOMETRY ANP BOND 1.529 0.020 C5' C4' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C5' C4' GEOMETRY ANP BOND 1.444 0.020 C4' O4' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C4' O4' GEOMETRY ANP BOND 1.544 0.020 C4' C3' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C4' C3' GEOMETRY ANP BOND 1.444 0.020 O4' C1' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 O4' C1' GEOMETRY ANP BOND 1.429 0.020 C3' O3' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C3' O3' GEOMETRY ANP BOND 1.547 0.020 C3' C2' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C3' C2' GEOMETRY ANP BOND 1.429 0.020 C2' O2' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C2' O2' GEOMETRY ANP BOND 1.544 0.020 C2' C1' ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C2' C1' GEOMETRY ANP BOND 1.464 0.020 C1' N9 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C1' N9 GEOMETRY ANP BOND 1.363 0.020 N9 C8 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 N9 C8 GEOMETRY ANP BOND 1.372 0.020 N9 C4 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 N9 C4 GEOMETRY ANP BOND 1.302 0.020 C8 N7 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C8 N7 GEOMETRY ANP BOND 1.355 0.020 N7 C5 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 N7 C5 GEOMETRY ANP BOND 1.405 0.020 C5 C6 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C5 C6 GEOMETRY ANP BOND 1.404 0.020 C5 C4 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C5 C4 GEOMETRY ANP BOND 1.384 0.020 C6 N6 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C6 N6 GEOMETRY ANP BOND 1.328 0.020 C6 N1 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C6 N1 GEOMETRY ANP BOND 1.320 0.020 N1 C2 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 N1 C2 GEOMETRY ANP BOND 1.317 0.020 C2 N3 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 C2 N3 GEOMETRY ANP BOND 1.329 0.020 N3 C4 ! Nobs = 1 GEOMETRY ANP BCORREL 0.000 10.000 N3 C4 ! ! ANGLE restraints ! GEOMETRY ANP ANGLE 109.462 2.000 O1G PG O2G ! Nobs = 1 GEOMETRY ANP ANGLE 109.462 2.000 O1G PG O3G ! Nobs = 1 GEOMETRY ANP ANGLE 109.462 2.000 O1G PG N3B ! Nobs = 1 GEOMETRY ANP ANGLE 109.480 2.000 O2G PG O3G ! Nobs = 1 GEOMETRY ANP ANGLE 109.490 2.000 O2G PG N3B ! Nobs = 1 GEOMETRY ANP ANGLE 109.473 2.000 O3G PG N3B ! Nobs = 1 GEOMETRY ANP ANGLE 109.491 2.000 O1B PB O2B ! Nobs = 1 GEOMETRY ANP ANGLE 109.496 2.000 O1B PB N3B ! Nobs = 1 GEOMETRY ANP ANGLE 109.433 2.000 O1B PB O3A ! Nobs = 1 GEOMETRY ANP ANGLE 109.462 2.000 O2B PB N3B ! Nobs = 1 GEOMETRY ANP ANGLE 109.473 2.000 O2B PB O3A ! Nobs = 1 GEOMETRY ANP ANGLE 109.471 2.000 N3B PB O3A ! Nobs = 1 GEOMETRY ANP ANGLE 106.699 2.000 PG N3B PB ! Nobs = 1 GEOMETRY ANP ANGLE 109.452 2.000 O1A PA O2A ! Nobs = 1 GEOMETRY ANP ANGLE 109.479 2.000 O1A PA O3A ! Nobs = 1 GEOMETRY ANP ANGLE 109.466 2.000 O1A PA O5' ! Nobs = 1 GEOMETRY ANP ANGLE 109.465 2.000 O2A PA O3A ! Nobs = 1 GEOMETRY ANP ANGLE 109.452 2.000 O2A PA O5' ! Nobs = 1 GEOMETRY ANP ANGLE 109.514 2.000 O3A PA O5' ! Nobs = 1 GEOMETRY ANP ANGLE 106.834 2.000 PB O3A PA ! Nobs = 1 GEOMETRY ANP ANGLE 106.808 2.000 PA O5' C5' ! Nobs = 1 GEOMETRY ANP ANGLE 109.494 2.000 O5' C5' C4' ! Nobs = 1 GEOMETRY ANP ANGLE 110.396 2.000 C5' C4' O4' ! Nobs = 1 GEOMETRY ANP ANGLE 110.525 2.000 C5' C4' C3' ! Nobs = 1 GEOMETRY ANP ANGLE 104.814 2.000 O4' C4' C3' ! Nobs = 1 GEOMETRY ANP ANGLE 105.296 2.000 C4' O4' C1' ! Nobs = 1 GEOMETRY ANP ANGLE 110.536 2.000 C4' C3' O3' ! Nobs = 1 GEOMETRY ANP ANGLE 104.081 2.000 C4' C3' C2' ! Nobs = 1 GEOMETRY ANP ANGLE 110.557 2.000 O3' C3' C2' ! Nobs = 1 GEOMETRY ANP ANGLE 110.499 2.000 C3' C2' O2' ! Nobs = 1 GEOMETRY ANP ANGLE 103.987 2.000 C3' C2' C1' ! Nobs = 1 GEOMETRY ANP ANGLE 110.785 2.000 O2' C2' C1' ! Nobs = 1 GEOMETRY ANP ANGLE 104.924 2.000 O4' C1' C2' ! Nobs = 1 GEOMETRY ANP ANGLE 110.394 2.000 O4' C1' N9 ! Nobs = 1 GEOMETRY ANP ANGLE 110.411 2.000 C2' C1' N9 ! Nobs = 1 GEOMETRY ANP ANGLE 126.287 2.000 C1' N9 C8 ! Nobs = 1 GEOMETRY ANP ANGLE 126.316 2.000 C1' N9 C4 ! Nobs = 1 GEOMETRY ANP ANGLE 107.397 2.000 C8 N9 C4 ! Nobs = 1 GEOMETRY ANP ANGLE 110.002 2.000 N9 C8 N7 ! Nobs = 1 GEOMETRY ANP ANGLE 109.423 2.000 C8 N7 C5 ! Nobs = 1 GEOMETRY ANP ANGLE 134.673 2.000 N7 C5 C6 ! Nobs = 1 GEOMETRY ANP ANGLE 107.116 2.000 N7 C5 C4 ! Nobs = 1 GEOMETRY ANP ANGLE 118.204 2.000 C6 C5 C4 ! Nobs = 1 GEOMETRY ANP ANGLE 120.733 2.000 C5 C6 N6 ! Nobs = 1 GEOMETRY ANP ANGLE 118.455 2.000 C5 C6 N1 ! Nobs = 1 GEOMETRY ANP ANGLE 120.811 2.000 N6 C6 N1 ! Nobs = 1 GEOMETRY ANP ANGLE 121.227 2.000 C6 N1 C2 ! Nobs = 1 GEOMETRY ANP ANGLE 122.408 2.000 N1 C2 N3 ! Nobs = 1 GEOMETRY ANP ANGLE 120.669 2.000 C2 N3 C4 ! Nobs = 1 GEOMETRY ANP ANGLE 106.060 2.000 N9 C4 C5 ! Nobs = 1 GEOMETRY ANP ANGLE 134.907 2.000 N9 C4 N3 ! Nobs = 1 GEOMETRY ANP ANGLE 119.033 2.000 C5 C4 N3 ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY ANP TORSION 1060 2.00 O1G PG N3B PB ! Nobs = 1 ... Value = 59.98 GEOMETRY ANP PLANE 4 0.02 O2G PG N3B PB ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY ANP TORSION -1060 2.00 O3G PG N3B PB ! Nobs = 1 ... Value = -60.00 # GEOMETRY ANP TORSION -1060 2.00 O1B PB N3B PG ! Nobs = 1 ... Value = -60.02 # GEOMETRY ANP TORSION 1060 2.00 O2B PB N3B PG ! Nobs = 1 ... Value = 60.01 GEOMETRY ANP PLANE 4 0.02 O3A PB N3B PG ! Torsion Nobs = 1 ... Value = -179.99 # GEOMETRY ANP TORSION 1060 2.00 O1B PB O3A PA ! Nobs = 1 ... Value = 60.01 # GEOMETRY ANP TORSION -1060 2.00 O2B PB O3A PA ! Nobs = 1 ... Value = -60.00 GEOMETRY ANP PLANE 4 0.02 N3B PB O3A PA ! Torsion Nobs = 1 ... Value = -179.99 # GEOMETRY ANP TORSION -1060 2.00 O1A PA O3A PB ! Nobs = 1 ... Value = -60.00 # GEOMETRY ANP TORSION 1060 2.00 O2A PA O3A PB ! Nobs = 1 ... Value = 59.98 GEOMETRY ANP PLANE 4 0.02 O5' PA O3A PB ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY ANP TORSION 1060 2.00 O1A PA O5' C5' ! Nobs = 1 ... Value = 59.99 # GEOMETRY ANP TORSION -1060 2.00 O2A PA O5' C5' ! Nobs = 1 ... Value = -59.97 GEOMETRY ANP PLANE 4 0.02 O3A PA O5' C5' ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY ANP PLANE 4 0.02 PA O5' C5' C4' ! Torsion Nobs = 1 ... Value = -179.98 # GEOMETRY ANP TORSION 1060 2.00 O5' C5' C4' O4' ! Nobs = 1 ... Value = 61.39 GEOMETRY ANP PLANE 4 0.02 O5' C5' C4' C3' ! Torsion Nobs = 1 ... Value = 176.89 # GEOMETRY ANP TORSION 1090 2.00 C5' C4' C3' O3' ! Nobs = 1 ... Value = 98.32 # GEOMETRY ANP TORSION -1120 2.00 C4' C3' C2' O2' ! Nobs = 1 ... Value = -118.79 GEOMETRY ANP PLANE 4 0.02 C4' C3' C2' C1' ! Torsion Nobs = 1 ... Value = 0.13 GEOMETRY ANP PLANE 4 0.02 O3' C3' C2' O2' ! Torsion Nobs = 1 ... Value = -0.08 # GEOMETRY ANP TORSION 1120 2.00 O3' C3' C2' C1' ! Nobs = 1 ... Value = 118.83 # GEOMETRY ANP TORSION -1090 2.00 O2' C2' C1' N9 ! Nobs = 1 ... Value = -98.52 # GEOMETRY ANP TORSION -1090 2.00 C2' C1' N9 C8 ! Nobs = 1 ... Value = -88.46 # GEOMETRY ANP TORSION 1090 2.00 C2' C1' N9 C4 ! Nobs = 1 ... Value = 91.46 GEOMETRY ANP PLANE 4 0.02 C1' N9 C8 N7 ! Torsion Nobs = 1 ... Value = 179.96 GEOMETRY ANP PLANE 4 0.02 C4 N9 C8 N7 ! Torsion Nobs = 1 ... Value = 0.02 GEOMETRY ANP PLANE 4 0.02 C1' N9 C4 C5 ! Torsion Nobs = 1 ... Value = -179.71 GEOMETRY ANP PLANE 4 0.02 C1' N9 C4 N3 ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY ANP PLANE 4 0.02 C8 N9 C4 C5 ! Torsion Nobs = 1 ... Value = 0.23 GEOMETRY ANP PLANE 4 0.02 C8 N9 C4 N3 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY ANP PLANE 4 0.02 N9 C8 N7 C5 ! Torsion Nobs = 1 ... Value = -0.28 GEOMETRY ANP PLANE 4 0.02 C8 N7 C5 C6 ! Torsion Nobs = 1 ... Value = 179.41 GEOMETRY ANP PLANE 4 0.02 C8 N7 C5 C4 ! Torsion Nobs = 1 ... Value = 0.42 GEOMETRY ANP PLANE 4 0.02 N7 C5 C6 N6 ! Torsion Nobs = 1 ... Value = 0.83 GEOMETRY ANP PLANE 4 0.02 N7 C5 C6 N1 ! Torsion Nobs = 1 ... Value = -179.53 GEOMETRY ANP PLANE 4 0.02 C4 C5 C6 N6 ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY ANP PLANE 4 0.02 C4 C5 C6 N1 ! Torsion Nobs = 1 ... Value = -0.62 GEOMETRY ANP PLANE 4 0.02 N7 C5 C4 N9 ! Torsion Nobs = 1 ... Value = -0.39 GEOMETRY ANP PLANE 4 0.02 N7 C5 C4 N3 ! Torsion Nobs = 1 ... Value = 179.78 GEOMETRY ANP PLANE 4 0.02 C6 C5 C4 N9 ! Torsion Nobs = 1 ... Value = -179.58 GEOMETRY ANP PLANE 4 0.02 C6 C5 C4 N3 ! Torsion Nobs = 1 ... Value = 0.59 GEOMETRY ANP PLANE 4 0.02 C5 C6 N1 C2 ! Torsion Nobs = 1 ... Value = 0.36 GEOMETRY ANP PLANE 4 0.02 N6 C6 N1 C2 ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY ANP PLANE 4 0.02 C6 N1 C2 N3 ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY ANP PLANE 4 0.02 N1 C2 N3 C4 ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY ANP PLANE 4 0.02 C2 N3 C4 N9 ! Torsion Nobs = 1 ... Value = 179.94 GEOMETRY ANP PLANE 4 0.02 C2 N3 C4 C5 ! Torsion Nobs = 1 ... Value = -0.29 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY ANP CHIRAL 1 1 PG O3G O2G O1G ! Nobs = 1 ... Value = 35.85 GEOMETRY ANP CHIRAL 1 1 PB O1B O2B N3B ! Nobs = 1 ... Value = 36.43 GEOMETRY ANP CHIRAL 1 1 PA O1A O2A O3A ! Nobs = 1 ... Value = 35.84 GEOMETRY ANP CHIRAL 1 1 C4' C5' O4' C3' ! Nobs = 1 ... Value = 38.08 GEOMETRY ANP CHIRAL 1 1 C3' C4' O3' C2' ! Nobs = 1 ... Value = 38.49 GEOMETRY ANP CHIRAL 1 1 C2' C3' O2' C1' ! Nobs = 1 ... Value = 38.36 GEOMETRY ANP CHIRAL 1 1 C1' N9 C2' O4' ! Nobs = 1 ... Value = 34.51 GEOMETRY ANP TRIGONAL 0 0.02 N9 C1' C8 C4 ! Nobs = 1 ... Value = -0.04 GEOMETRY ANP TRIGONAL 0 0.02 C5 N7 C6 C4 ! Nobs = 1 ... Value = 0.70 GEOMETRY ANP TRIGONAL 0 0.02 C6 C5 N6 N1 ! Nobs = 1 ... Value = -0.21 GEOMETRY ANP TRIGONAL 0 0.02 C4 N9 C5 N3 ! Nobs = 1 ... Value = -0.09 !