! Filename = ihp_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 10:00:39 2008 for A. Nonymous ! Auto-generated by XPLO2D from file ihp_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 IHP BOND 1.529 0.020 C1 C2 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C1 C2 GEOMETRY IHP BOND 1.529 0.020 C1 C6 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C1 C6 GEOMETRY IHP BOND 1.428 0.020 C1 O11 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C1 O11 GEOMETRY IHP BOND 1.530 0.020 C2 C3 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C2 C3 GEOMETRY IHP BOND 1.429 0.020 C2 O12 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C2 O12 GEOMETRY IHP BOND 1.530 0.020 C3 C4 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C3 C4 GEOMETRY IHP BOND 1.428 0.020 C3 O13 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C3 O13 GEOMETRY IHP BOND 1.529 0.020 C4 C5 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C4 C5 GEOMETRY IHP BOND 1.429 0.020 C4 O14 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C4 O14 GEOMETRY IHP BOND 1.529 0.020 C5 C6 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C5 C6 GEOMETRY IHP BOND 1.428 0.020 C5 O15 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C5 O15 GEOMETRY IHP BOND 1.429 0.020 C6 O16 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 C6 O16 GEOMETRY IHP BOND 1.610 0.020 O11 P1 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 O11 P1 GEOMETRY IHP BOND 1.479 0.020 P1 O21 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P1 O21 GEOMETRY IHP BOND 1.610 0.020 P1 O31 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P1 O31 GEOMETRY IHP BOND 1.610 0.020 P1 O41 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P1 O41 GEOMETRY IHP BOND 1.610 0.020 O12 P2 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 O12 P2 GEOMETRY IHP BOND 1.479 0.020 P2 O22 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P2 O22 GEOMETRY IHP BOND 1.610 0.020 P2 O32 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P2 O32 GEOMETRY IHP BOND 1.611 0.020 P2 O42 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P2 O42 GEOMETRY IHP BOND 1.610 0.020 O13 P3 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 O13 P3 GEOMETRY IHP BOND 1.480 0.020 P3 O23 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P3 O23 GEOMETRY IHP BOND 1.609 0.020 P3 O33 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P3 O33 GEOMETRY IHP BOND 1.610 0.020 P3 O43 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P3 O43 GEOMETRY IHP BOND 1.610 0.020 O14 P4 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 O14 P4 GEOMETRY IHP BOND 1.480 0.020 P4 O24 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P4 O24 GEOMETRY IHP BOND 1.610 0.020 P4 O34 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P4 O34 GEOMETRY IHP BOND 1.610 0.020 P4 O44 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P4 O44 GEOMETRY IHP BOND 1.610 0.020 O15 P5 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 O15 P5 GEOMETRY IHP BOND 1.479 0.020 P5 O25 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P5 O25 GEOMETRY IHP BOND 1.609 0.020 P5 O35 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P5 O35 GEOMETRY IHP BOND 1.610 0.020 P5 O45 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P5 O45 GEOMETRY IHP BOND 1.610 0.020 O16 P6 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 O16 P6 GEOMETRY IHP BOND 1.480 0.020 P6 O26 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P6 O26 GEOMETRY IHP BOND 1.610 0.020 P6 O36 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P6 O36 GEOMETRY IHP BOND 1.610 0.020 P6 O46 ! Nobs = 1 GEOMETRY IHP BCORREL 0.000 10.000 P6 O46 ! ! ANGLE restraints ! GEOMETRY IHP ANGLE 109.470 2.000 C2 C1 C6 ! Nobs = 1 GEOMETRY IHP ANGLE 109.443 2.000 C2 C1 O11 ! Nobs = 1 GEOMETRY IHP ANGLE 109.487 2.000 C6 C1 O11 ! Nobs = 1 GEOMETRY IHP ANGLE 109.491 2.000 C1 C2 C3 ! Nobs = 1 GEOMETRY IHP ANGLE 109.450 2.000 C1 C2 O12 ! Nobs = 1 GEOMETRY IHP ANGLE 109.493 2.000 C3 C2 O12 ! Nobs = 1 GEOMETRY IHP ANGLE 109.417 2.000 C2 C3 C4 ! Nobs = 1 GEOMETRY IHP ANGLE 109.443 2.000 C2 C3 O13 ! Nobs = 1 GEOMETRY IHP ANGLE 109.509 2.000 C4 C3 O13 ! Nobs = 1 GEOMETRY IHP ANGLE 109.468 2.000 C3 C4 C5 ! Nobs = 1 GEOMETRY IHP ANGLE 109.401 2.000 C3 C4 O14 ! Nobs = 1 GEOMETRY IHP ANGLE 109.500 2.000 C5 C4 O14 ! Nobs = 1 GEOMETRY IHP ANGLE 109.446 2.000 C4 C5 C6 ! Nobs = 1 GEOMETRY IHP ANGLE 109.488 2.000 C4 C5 O15 ! Nobs = 1 GEOMETRY IHP ANGLE 109.509 2.000 C6 C5 O15 ! Nobs = 1 GEOMETRY IHP ANGLE 109.483 2.000 C1 C6 C5 ! Nobs = 1 GEOMETRY IHP ANGLE 109.489 2.000 C1 C6 O16 ! Nobs = 1 GEOMETRY IHP ANGLE 109.451 2.000 C5 C6 O16 ! Nobs = 1 GEOMETRY IHP ANGLE 106.821 2.000 C1 O11 P1 ! Nobs = 1 GEOMETRY IHP ANGLE 109.445 2.000 O11 P1 O21 ! Nobs = 1 GEOMETRY IHP ANGLE 109.489 2.000 O11 P1 O31 ! Nobs = 1 GEOMETRY IHP ANGLE 109.468 2.000 O11 P1 O41 ! Nobs = 1 GEOMETRY IHP ANGLE 109.483 2.000 O21 P1 O31 ! Nobs = 1 GEOMETRY IHP ANGLE 109.478 2.000 O21 P1 O41 ! Nobs = 1 GEOMETRY IHP ANGLE 109.465 2.000 O31 P1 O41 ! Nobs = 1 GEOMETRY IHP ANGLE 106.845 2.000 C2 O12 P2 ! Nobs = 1 GEOMETRY IHP ANGLE 109.469 2.000 O12 P2 O22 ! Nobs = 1 GEOMETRY IHP ANGLE 109.504 2.000 O12 P2 O32 ! Nobs = 1 GEOMETRY IHP ANGLE 109.429 2.000 O12 P2 O42 ! Nobs = 1 GEOMETRY IHP ANGLE 109.493 2.000 O22 P2 O32 ! Nobs = 1 GEOMETRY IHP ANGLE 109.460 2.000 O22 P2 O42 ! Nobs = 1 GEOMETRY IHP ANGLE 109.473 2.000 O32 P2 O42 ! Nobs = 1 GEOMETRY IHP ANGLE 106.777 2.000 C3 O13 P3 ! Nobs = 1 GEOMETRY IHP ANGLE 109.484 2.000 O13 P3 O23 ! Nobs = 1 GEOMETRY IHP ANGLE 109.481 2.000 O13 P3 O33 ! Nobs = 1 GEOMETRY IHP ANGLE 109.493 2.000 O13 P3 O43 ! Nobs = 1 GEOMETRY IHP ANGLE 109.517 2.000 O23 P3 O33 ! Nobs = 1 GEOMETRY IHP ANGLE 109.390 2.000 O23 P3 O43 ! Nobs = 1 GEOMETRY IHP ANGLE 109.464 2.000 O33 P3 O43 ! Nobs = 1 GEOMETRY IHP ANGLE 106.830 2.000 C4 O14 P4 ! Nobs = 1 GEOMETRY IHP ANGLE 109.431 2.000 O14 P4 O24 ! Nobs = 1 GEOMETRY IHP ANGLE 109.464 2.000 O14 P4 O34 ! Nobs = 1 GEOMETRY IHP ANGLE 109.455 2.000 O14 P4 O44 ! Nobs = 1 GEOMETRY IHP ANGLE 109.520 2.000 O24 P4 O34 ! Nobs = 1 GEOMETRY IHP ANGLE 109.489 2.000 O24 P4 O44 ! Nobs = 1 GEOMETRY IHP ANGLE 109.470 2.000 O34 P4 O44 ! Nobs = 1 GEOMETRY IHP ANGLE 106.841 2.000 C5 O15 P5 ! Nobs = 1 GEOMETRY IHP ANGLE 109.510 2.000 O15 P5 O25 ! Nobs = 1 GEOMETRY IHP ANGLE 109.485 2.000 O15 P5 O35 ! Nobs = 1 GEOMETRY IHP ANGLE 109.450 2.000 O15 P5 O45 ! Nobs = 1 GEOMETRY IHP ANGLE 109.539 2.000 O25 P5 O35 ! Nobs = 1 GEOMETRY IHP ANGLE 109.399 2.000 O25 P5 O45 ! Nobs = 1 GEOMETRY IHP ANGLE 109.443 2.000 O35 P5 O45 ! Nobs = 1 GEOMETRY IHP ANGLE 106.830 2.000 C6 O16 P6 ! Nobs = 1 GEOMETRY IHP ANGLE 109.469 2.000 O16 P6 O26 ! Nobs = 1 GEOMETRY IHP ANGLE 109.470 2.000 O16 P6 O36 ! Nobs = 1 GEOMETRY IHP ANGLE 109.485 2.000 O16 P6 O46 ! Nobs = 1 GEOMETRY IHP ANGLE 109.483 2.000 O26 P6 O36 ! Nobs = 1 GEOMETRY IHP ANGLE 109.448 2.000 O26 P6 O46 ! Nobs = 1 GEOMETRY IHP ANGLE 109.473 2.000 O36 P6 O46 ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY IHP TORSION -1060 2.00 C6 C1 C2 C3 ! Nobs = 1 ... Value = -60.00 GEOMETRY IHP PLANE 4 0.02 C6 C1 C2 O12 ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY IHP TORSION 1060 2.00 O11 C1 C2 C3 ! Nobs = 1 ... Value = 60.01 # GEOMETRY IHP TORSION -1060 2.00 O11 C1 C2 O12 ! Nobs = 1 ... Value = -60.02 # GEOMETRY IHP TORSION 1060 2.00 C2 C1 C6 C5 ! Nobs = 1 ... Value = 60.00 GEOMETRY IHP PLANE 4 0.02 C2 C1 C6 O16 ! Torsion Nobs = 1 ... Value = 180.00 # GEOMETRY IHP TORSION -1060 2.00 O11 C1 C6 C5 ! Nobs = 1 ... Value = -59.97 # GEOMETRY IHP TORSION 1060 2.00 O11 C1 C6 O16 ! Nobs = 1 ... Value = 60.02 # GEOMETRY IHP TORSION 1120 2.00 C2 C1 O11 P1 ! Nobs = 1 ... Value = 120.02 # GEOMETRY IHP TORSION -1120 2.00 C6 C1 O11 P1 ! Nobs = 1 ... Value = -119.99 # GEOMETRY IHP TORSION 1060 2.00 C1 C2 C3 C4 ! Nobs = 1 ... Value = 60.00 # GEOMETRY IHP TORSION -1060 2.00 C1 C2 C3 O13 ! Nobs = 1 ... Value = -59.99 GEOMETRY IHP PLANE 4 0.02 O12 C2 C3 C4 ! Torsion Nobs = 1 ... Value = -180.00 # GEOMETRY IHP TORSION 1060 2.00 O12 C2 C3 O13 ! Nobs = 1 ... Value = 60.01 # GEOMETRY IHP TORSION -1120 2.00 C1 C2 O12 P2 ! Nobs = 1 ... Value = -119.97 # GEOMETRY IHP TORSION 1120 2.00 C3 C2 O12 P2 ! Nobs = 1 ... Value = 120.00 # GEOMETRY IHP TORSION -1060 2.00 C2 C3 C4 C5 ! Nobs = 1 ... Value = -60.03 GEOMETRY IHP PLANE 4 0.02 C2 C3 C4 O14 ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY IHP TORSION 1060 2.00 O13 C3 C4 C5 ! Nobs = 1 ... Value = 59.92 # GEOMETRY IHP TORSION -1060 2.00 O13 C3 C4 O14 ! Nobs = 1 ... Value = -60.07 # GEOMETRY IHP TORSION -1120 2.00 C2 C3 O13 P3 ! Nobs = 1 ... Value = -120.02 # GEOMETRY IHP TORSION 1120 2.00 C4 C3 O13 P3 ! Nobs = 1 ... Value = 120.04 # GEOMETRY IHP TORSION 1060 2.00 C3 C4 C5 C6 ! Nobs = 1 ... Value = 60.06 # GEOMETRY IHP TORSION -1060 2.00 C3 C4 C5 O15 ! Nobs = 1 ... Value = -59.98 GEOMETRY IHP PLANE 4 0.02 O14 C4 C5 C6 ! Torsion Nobs = 1 ... Value = 179.99 # GEOMETRY IHP TORSION 1060 2.00 O14 C4 C5 O15 ! Nobs = 1 ... Value = 59.95 # GEOMETRY IHP TORSION -1120 2.00 C3 C4 O14 P4 ! Nobs = 1 ... Value = -120.02 # GEOMETRY IHP TORSION 1120 2.00 C5 C4 O14 P4 ! Nobs = 1 ... Value = 120.01 # GEOMETRY IHP TORSION -1060 2.00 C4 C5 C6 C1 ! Nobs = 1 ... Value = -60.03 GEOMETRY IHP PLANE 4 0.02 C4 C5 C6 O16 ! Torsion Nobs = 1 ... Value = 179.95 # GEOMETRY IHP TORSION 1060 2.00 O15 C5 C6 C1 ! Nobs = 1 ... Value = 60.00 # GEOMETRY IHP TORSION -1060 2.00 O15 C5 C6 O16 ! Nobs = 1 ... Value = -60.02 # GEOMETRY IHP TORSION -1120 2.00 C4 C5 O15 P5 ! Nobs = 1 ... Value = -119.96 # GEOMETRY IHP TORSION 1120 2.00 C6 C5 O15 P5 ! Nobs = 1 ... Value = 120.03 # GEOMETRY IHP TORSION 1120 2.00 C1 C6 O16 P6 ! Nobs = 1 ... Value = 120.00 # GEOMETRY IHP TORSION -1120 2.00 C5 C6 O16 P6 ! Nobs = 1 ... Value = -119.99 # GEOMETRY IHP TORSION -1060 2.00 C1 O11 P1 O21 ! Nobs = 1 ... Value = -60.02 GEOMETRY IHP PLANE 4 0.02 C1 O11 P1 O31 ! Torsion Nobs = 1 ... Value = 179.98 # GEOMETRY IHP TORSION 1060 2.00 C1 O11 P1 O41 ! Nobs = 1 ... Value = 59.97 # GEOMETRY IHP TORSION 1060 2.00 C2 O12 P2 O22 ! Nobs = 1 ... Value = 59.99 GEOMETRY IHP PLANE 4 0.02 C2 O12 P2 O32 ! Torsion Nobs = 1 ... Value = -179.96 # GEOMETRY IHP TORSION -1060 2.00 C2 O12 P2 O42 ! Nobs = 1 ... Value = -59.97 # GEOMETRY IHP TORSION 1060 2.00 C3 O13 P3 O23 ! Nobs = 1 ... Value = 59.98 GEOMETRY IHP PLANE 4 0.02 C3 O13 P3 O33 ! Torsion Nobs = 1 ... Value = -179.95 # GEOMETRY IHP TORSION -1060 2.00 C3 O13 P3 O43 ! Nobs = 1 ... Value = -59.94 # GEOMETRY IHP TORSION 1060 2.00 C4 O14 P4 O24 ! Nobs = 1 ... Value = 60.03 GEOMETRY IHP PLANE 4 0.02 C4 O14 P4 O34 ! Torsion Nobs = 1 ... Value = -179.94 # GEOMETRY IHP TORSION -1060 2.00 C4 O14 P4 O44 ! Nobs = 1 ... Value = -59.96 # GEOMETRY IHP TORSION 1060 2.00 C5 O15 P5 O25 ! Nobs = 1 ... Value = 59.94 GEOMETRY IHP PLANE 4 0.02 C5 O15 P5 O35 ! Torsion Nobs = 1 ... Value = -179.95 # GEOMETRY IHP TORSION -1060 2.00 C5 O15 P5 O45 ! Nobs = 1 ... Value = -59.99 # GEOMETRY IHP TORSION 1060 2.00 C6 O16 P6 O26 ! Nobs = 1 ... Value = 59.99 GEOMETRY IHP PLANE 4 0.02 C6 O16 P6 O36 ! Torsion Nobs = 1 ... Value = -179.99 # GEOMETRY IHP TORSION -1060 2.00 C6 O16 P6 O46 ! Nobs = 1 ... Value = -59.98 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY IHP CHIRAL 1 1 C1 C2 C6 O11 ! Nobs = 1 ... Value = 34.34 GEOMETRY IHP CHIRAL 1 1 C2 O12 C3 C1 ! Nobs = 1 ... Value = 34.33 GEOMETRY IHP CHIRAL 1 1 C3 O13 C4 C2 ! Nobs = 1 ... Value = 34.33 GEOMETRY IHP CHIRAL 1 1 C4 O14 C5 C3 ! Nobs = 1 ... Value = 34.36 GEOMETRY IHP CHIRAL 1 1 C5 O15 C6 C4 ! Nobs = 1 ... Value = 34.30 GEOMETRY IHP CHIRAL 1 1 C6 C1 C5 O16 ! Nobs = 1 ... Value = 34.34 GEOMETRY IHP CHIRAL 1 1 P1 O31 O21 O11 ! Nobs = 1 ... Value = 35.84 GEOMETRY IHP CHIRAL 1 1 P2 O12 O22 O32 ! Nobs = 1 ... Value = 35.82 GEOMETRY IHP CHIRAL 1 1 P3 O13 O23 O33 ! Nobs = 1 ... Value = 35.81 GEOMETRY IHP CHIRAL 1 1 P4 O14 O24 O34 ! Nobs = 1 ... Value = 35.83 GEOMETRY IHP CHIRAL 1 1 P5 O15 O25 O35 ! Nobs = 1 ... Value = 35.79 GEOMETRY IHP CHIRAL 1 1 P6 O16 O26 O36 ! Nobs = 1 ... Value = 35.85 !