! Filename = cum_tnt_dict.txt
! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 10:09:03 2008 for A. Nonymous
! Auto-generated by XPLO2D from file cum_exp.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 CUM BOND 2.213 0.020 CU S ! Nobs = 1
GEOMETRY CUM BCORREL 0.000 10.000 CU S
GEOMETRY CUM BOND 2.273 0.020 S MO ! Nobs = 1
GEOMETRY CUM BCORREL 0.000 10.000 S MO
GEOMETRY CUM BOND 1.886 0.020 MO OM2 ! Nobs = 1
GEOMETRY CUM BCORREL 0.000 10.000 MO OM2
GEOMETRY CUM BOND 1.711 0.020 MO OM1 ! Nobs = 1
GEOMETRY CUM BCORREL 0.000 10.000 MO OM1
!
! ANGLE restraints
!
GEOMETRY CUM ANGLE 113.199 2.000 CU S MO ! Nobs = 1
GEOMETRY CUM ANGLE 95.688 2.000 S MO OM2 ! Nobs = 1
GEOMETRY CUM ANGLE 107.478 2.000 S MO OM1 ! Nobs = 1
GEOMETRY CUM ANGLE 105.091 2.000 OM2 MO OM1 ! Nobs = 1
!
! TORSION and PLANE restraints
!
# GEOMETRY CUM TORSION 1120 2.00 CU S MO OM1 ! Nobs = 1 ... Value = 121.91
!
! CHIRAL and TRIGONAL restraints
!
GEOMETRY CUM CHIRAL 1 1 MO S OM2 OM1 ! Nobs = 1 ... Value = 36.67
!