! Filename = 4bf_tnt_dict.txt
! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 08:35:51 2008 for A. Nonymous
! Auto-generated by XPLO2D from file 4bf_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 4BF BOND    1.383    0.020   CD1  CE1 ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CD1  CE1
GEOMETRY 4BF BOND    1.383    0.020   CD1  CG  ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CD1  CG
GEOMETRY 4BF BOND    1.383    0.020   CE1  CZ  ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CE1  CZ
GEOMETRY 4BF BOND    1.892    0.020   CZ  BR   ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CZ  BR
GEOMETRY 4BF BOND    1.384    0.020   CZ   CE2 ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CZ   CE2
GEOMETRY 4BF BOND    1.382    0.020   CE2  CD2 ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CE2  CD2
GEOMETRY 4BF BOND    1.383    0.020   CD2  CG  ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CD2  CG
GEOMETRY 4BF BOND    1.507    0.020   CG   CB  ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CG   CB
GEOMETRY 4BF BOND    1.530    0.020   CB   CA  ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CB   CA
GEOMETRY 4BF BOND    1.469    0.020   CA   N   ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CA   N
GEOMETRY 4BF BOND    1.508    0.020   CA   C   ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   CA   C
GEOMETRY 4BF BOND    1.342    0.020   C    OXT ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   C    OXT
GEOMETRY 4BF BOND    1.207    0.020   C    O   ! Nobs =    1
GEOMETRY 4BF BCORREL    0.000   10.000   C    O
!
! ANGLE restraints
!
GEOMETRY 4BF ANGLE  119.964    2.000   CE1  CD1  CG  ! Nobs =    1
GEOMETRY 4BF ANGLE  120.004    2.000   CD1  CE1  CZ  ! Nobs =    1
GEOMETRY 4BF ANGLE  119.995    2.000   CE1  CZ  BR   ! Nobs =    1
GEOMETRY 4BF ANGLE  120.004    2.000   CE1  CZ   CE2 ! Nobs =    1
GEOMETRY 4BF ANGLE  120.002    2.000  BR    CZ   CE2 ! Nobs =    1
GEOMETRY 4BF ANGLE  119.981    2.000   CZ   CE2  CD2 ! Nobs =    1
GEOMETRY 4BF ANGLE  120.004    2.000   CE2  CD2  CG  ! Nobs =    1
GEOMETRY 4BF ANGLE  120.042    2.000   CD1  CG   CD2 ! Nobs =    1
GEOMETRY 4BF ANGLE  119.992    2.000   CD1  CG   CB  ! Nobs =    1
GEOMETRY 4BF ANGLE  119.965    2.000   CD2  CG   CB  ! Nobs =    1
GEOMETRY 4BF ANGLE  109.442    2.000   CG   CB   CA  ! Nobs =    1
GEOMETRY 4BF ANGLE  109.461    2.000   CB   CA   N   ! Nobs =    1
GEOMETRY 4BF ANGLE  109.473    2.000   CB   CA   C   ! Nobs =    1
GEOMETRY 4BF ANGLE  109.408    2.000   N    CA   C   ! Nobs =    1
GEOMETRY 4BF ANGLE  119.954    2.000   CA   C    OXT ! Nobs =    1
GEOMETRY 4BF ANGLE  120.011    2.000   CA   C    O   ! Nobs =    1
GEOMETRY 4BF ANGLE  120.034    2.000   OXT  C    O   ! Nobs =    1
!
! TORSION and PLANE restraints
!
GEOMETRY 4BF PLANE  4     0.02   CG   CD1  CE1  CZ  ! Torsion Nobs =    1 ... Value =     0.45
GEOMETRY 4BF PLANE  4     0.02   CE1  CD1  CG   CD2 ! Torsion Nobs =    1 ... Value =    -0.50
GEOMETRY 4BF PLANE  4     0.02   CE1  CD1  CG   CB  ! Torsion Nobs =    1 ... Value =   179.78
GEOMETRY 4BF PLANE  4     0.02   CD1  CE1  CZ  BR   ! Torsion Nobs =    1 ... Value =   179.71
GEOMETRY 4BF PLANE  4     0.02   CD1  CE1  CZ   CE2 ! Torsion Nobs =    1 ... Value =    -0.17
GEOMETRY 4BF PLANE  4     0.02   CE1  CZ   CE2  CD2 ! Torsion Nobs =    1 ... Value =    -0.07
GEOMETRY 4BF PLANE  4     0.02  BR    CZ   CE2  CD2 ! Torsion Nobs =    1 ... Value =  -179.95
GEOMETRY 4BF PLANE  4     0.02   CZ   CE2  CD2  CG  ! Torsion Nobs =    1 ... Value =     0.03
GEOMETRY 4BF PLANE  4     0.02   CE2  CD2  CG   CD1 ! Torsion Nobs =    1 ... Value =     0.26
GEOMETRY 4BF PLANE  4     0.02   CE2  CD2  CG   CB  ! Torsion Nobs =    1 ... Value =   179.98
# GEOMETRY 4BF TORSION -1090     2.00   CD1  CG   CB   CA  ! Nobs =    1 ... Value =   -90.22
# GEOMETRY 4BF TORSION  1090     2.00   CD2  CG   CB   CA  ! Nobs =    1 ... Value =    90.06
# GEOMETRY 4BF TORSION -1060     2.00   CG   CB   CA   N   ! Nobs =    1 ... Value =   -65.08
GEOMETRY 4BF PLANE  4     0.02   CG   CB   CA   C   ! Torsion Nobs =    1 ... Value =   175.01
# GEOMETRY 4BF TORSION -1090     2.00   CB   CA   C    OXT ! Nobs =    1 ... Value =   -80.05
# GEOMETRY 4BF TORSION  1090     2.00   CB   CA   C    O   ! Nobs =    1 ... Value =    99.96
!
! CHIRAL and TRIGONAL restraints
!
GEOMETRY 4BF TRIGONAL 0     0.02  CZ   CE1 BR    CE2 ! Nobs =    1 ... Value =     0.06
GEOMETRY 4BF TRIGONAL 0     0.02  CG   CD1  CD2  CB  ! Nobs =    1 ... Value =     0.17
GEOMETRY 4BF CHIRAL 1 1  CA   C    N    CB  ! Nobs =    1 ... Value =    35.39
GEOMETRY 4BF TRIGONAL 0     0.02  C    CA   OXT  O   ! Nobs =    1 ... Value =     0.00
!