! Filename = 2cm_O_refi_dict.txt
! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 03:34:30 2008 for A. Nonymous
! Auto-generated by XPLO2D from file 2cm_msd.pdb
!
!!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK  !!!!!
!!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!!
!
! --------------------------------------------------------
!
residue 2CM
!
centre  C1 
!
atom C1 C2 C3 N4 C5 C6 C7 CL8 C9
!
fragment_all C1 C2 C3 N4 C5 C6 C7 CL8 C9
!
fragment_sc C1 C2 C3 N4 C5 C6 C7 CL8 C9
!
side-chain C1 C2 C3 N4 C5 C6 C7 CL8 C9
!
! connectivity
!
connect_all C1 C2 C5 C9 C7 C3 C1 N4
connect_all C2 C6
connect_all C3 CL8
!
! torsion-angle definitions
! note: only the first 12 torsions can be used in O
!
!
! bond lengths
!
bond_distance C1 C2 1.388 0.020
bond_distance C1 C3 1.390 0.020
bond_distance C1 N4 1.398 0.020
bond_distance C2 C5 1.382 0.020
bond_distance C2 C6 1.507 0.020
bond_distance C3 C7 1.381 0.020
bond_distance C3 CL8 1.737 0.020
bond_distance C5 C9 1.383 0.020
bond_distance C7 C9 1.383 0.020
!
! bond angles
!
bond_angle C2 C1 C3 119.85 2.00
bond_angle C2 C1 N4 120.09 2.00
bond_angle C3 C1 N4 120.06 2.00
bond_angle C1 C2 C5 119.94 2.00
bond_angle C1 C2 C6 120.04 2.00
bond_angle C5 C2 C6 120.02 2.00
bond_angle C1 C3 C7 119.90 2.00
bond_angle C1 C3 CL8 120.05 2.00
bond_angle C7 C3 CL8 120.05 2.00
bond_angle C2 C5 C9 120.10 2.00
bond_angle C3 C7 C9 120.08 2.00
bond_angle C5 C9 C7 120.12 2.00
!
! dihedral angles (fixed and flexible)
!
torsion_fixed C3 C1 C2 C5 0.00 2.00
! CIS torsion - Actual value :    -0.52
torsion_fixed C3 C1 C2 C6 180.00 2.00
! TRANS torsion - Actual value :   179.68
torsion_fixed N4 C1 C2 C5 180.00 2.00
! TRANS torsion - Actual value :  -180.00
torsion_fixed N4 C1 C2 C6 0.00 2.00
! CIS torsion - Actual value :     0.20
torsion_fixed C2 C1 C3 C7 0.00 2.00
! CIS torsion - Actual value :     0.52
torsion_fixed C2 C1 C3 CL8 180.00 2.00
! TRANS torsion - Actual value :  -179.76
torsion_fixed N4 C1 C3 C7 180.00 2.00
! TRANS torsion - Actual value :   180.00
torsion_fixed N4 C1 C3 CL8 0.00 2.00
! CIS torsion - Actual value :    -0.29
torsion_fixed C1 C2 C5 C9 0.00 2.00
! CIS torsion - Actual value :     0.24
torsion_fixed C6 C2 C5 C9 180.00 2.00
! TRANS torsion - Actual value :  -179.96
torsion_fixed C1 C3 C7 C9 0.00 2.00
! CIS torsion - Actual value :    -0.24
torsion_fixed CL8 C3 C7 C9 180.00 2.00
! TRANS torsion - Actual value :  -179.95
torsion_fixed C2 C5 C9 C7 0.00 2.00
! CIS torsion - Actual value :     0.05
torsion_fixed C3 C7 C9 C5 0.00 2.00
! CIS torsion - Actual value :    -0.05
!
! improper torsion angles
!
torsion_fixed C1 C2 C3 N4 0.00 2.00
! Actual value :     0.30
torsion_fixed C2 C1 C5 C6 0.00 2.00
! Actual value :     0.12
torsion_fixed C3 C1 C7 CL8 0.00 2.00
! Actual value :    -0.18
!