! Filename = 977_O_refi_dict.txt
! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 14:00:39 2008 for A. Nonymous
! Auto-generated by XPLO2D from file 977_msd.pdb
!
!!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK  !!!!!
!!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!!
!
! --------------------------------------------------------
!
residue 977
!
centre  N1 
!
atom N1 C2 N3 C4 C5 BR6 C7 O8 N9 C10 \
   C11 C12 C13 C14 C15
!
fragment_all N1 C2 N3 C4 C5 BR6 C7 O8 N9 C10 \
   C11 C12 C13 C14 C15
!
fragment_sc N1 C2 N3 C4 C5 BR6 C7 O8 N9 C10 \
   C11 C12 C13 C14 C15
!
side-chain N1 C2 N3 C4 C5 BR6 C7 O8 N9 C10 \
   C11 C12 C13 C14 C15
!
! connectivity
!
connect_all N1 C2 N3 C4 C5 BR6
connect_all C2 N9 C7 C5
connect_all C4 C10 C11 C12 C13 C14 C15 C10
connect_all C7 O8
!
! torsion-angle definitions
! note: only the first 12 torsions can be used in O
!
torsion tor1 N3 C4 C10 C11 C11 C12 C13 C14 C15
!
! bond lengths
!
bond_distance N1 C2 1.385 0.020
bond_distance C2 N3 1.323 0.020
bond_distance C2 N9 1.326 0.020
bond_distance N3 C4 1.332 0.020
bond_distance C4 C5 1.393 0.020
bond_distance C4 C10 1.483 0.020
bond_distance C5 BR6 1.890 0.020
bond_distance C5 C7 1.393 0.020
bond_distance C7 O8 1.355 0.020
bond_distance C7 N9 1.327 0.020
bond_distance C10 C11 1.393 0.020
bond_distance C10 C15 1.392 0.020
bond_distance C11 C12 1.380 0.020
bond_distance C12 C13 1.382 0.020
bond_distance C13 C14 1.383 0.020
bond_distance C14 C15 1.381 0.020
!
! bond angles
!
bond_angle N1 C2 N3 119.15 2.00
bond_angle N1 C2 N9 119.07 2.00
bond_angle N3 C2 N9 121.78 2.00
bond_angle C2 N3 C4 120.76 2.00
bond_angle N3 C4 C5 119.06 2.00
bond_angle N3 C4 C10 120.45 2.00
bond_angle C5 C4 C10 120.50 2.00
bond_angle C4 C5 BR6 120.82 2.00
bond_angle C4 C5 C7 118.38 2.00
bond_angle BR6 C5 C7 120.80 2.00
bond_angle C5 C7 O8 120.41 2.00
bond_angle C5 C7 N9 119.20 2.00
bond_angle O8 C7 N9 120.39 2.00
bond_angle C2 N9 C7 120.83 2.00
bond_angle C4 C10 C11 120.13 2.00
bond_angle C4 C10 C15 120.13 2.00
bond_angle C11 C10 C15 119.74 2.00
bond_angle C10 C11 C12 119.89 2.00
bond_angle C11 C12 C13 120.14 2.00
bond_angle C12 C13 C14 120.26 2.00
bond_angle C13 C14 C15 120.08 2.00
bond_angle C10 C15 C14 119.89 2.00
!
! dihedral angles (fixed and flexible)
!
torsion_fixed N1 C2 N3 C4 180.00 2.00
! TRANS torsion - Actual value :   179.77
torsion_fixed N9 C2 N3 C4 0.00 2.00
! CIS torsion - Actual value :    -0.52
torsion_fixed N1 C2 N9 C7 180.00 2.00
! TRANS torsion - Actual value :  -180.00
torsion_fixed N3 C2 N9 C7 0.00 2.00
! CIS torsion - Actual value :     0.30
torsion_fixed C2 N3 C4 C5 0.00 2.00
! CIS torsion - Actual value :     0.44
torsion_fixed C2 N3 C4 C10 180.00 2.00
! TRANS torsion - Actual value :  -179.75
torsion_fixed N3 C4 C5 BR6 180.00 2.00
! TRANS torsion - Actual value :   179.70
torsion_fixed N3 C4 C5 C7 0.00 2.00
! CIS torsion - Actual value :    -0.16
torsion_fixed C10 C4 C5 BR6 0.00 2.00
! CIS torsion - Actual value :    -0.11
torsion_fixed C10 C4 C5 C7 180.00 2.00
! TRANS torsion - Actual value :  -179.97
torsion_flexible N3 C4 C10 C11 140.00 20.00
! Descriptive torsion - Actual value :   140.24
torsion_flexible N3 C4 C10 C15 -39.00 20.00
! Descriptive torsion - Actual value :   -39.44
torsion_flexible C5 C4 C10 C11 -40.00 20.00
! Descriptive torsion - Actual value :   -39.95
torsion_flexible C5 C4 C10 C15 140.00 20.00
! Descriptive torsion - Actual value :   140.37
torsion_fixed C4 C5 C7 O8 180.00 2.00
! TRANS torsion - Actual value :   179.94
torsion_fixed C4 C5 C7 N9 0.00 2.00
! CIS torsion - Actual value :    -0.05
torsion_fixed BR6 C5 C7 O8 0.00 2.00
! CIS torsion - Actual value :     0.08
torsion_fixed BR6 C5 C7 N9 180.00 2.00
! TRANS torsion - Actual value :  -179.91
torsion_fixed C5 C7 N9 C2 0.00 2.00
! CIS torsion - Actual value :    -0.01
torsion_fixed O8 C7 N9 C2 180.00 2.00
! TRANS torsion - Actual value :   180.00
torsion_fixed C4 C10 C11 C12 180.00 2.00
! TRANS torsion - Actual value :   179.77
torsion_fixed C15 C10 C11 C12 0.00 2.00
! CIS torsion - Actual value :    -0.55
torsion_fixed C4 C10 C15 C14 180.00 2.00
! TRANS torsion - Actual value :   179.98
torsion_fixed C11 C10 C15 C14 0.00 2.00
! CIS torsion - Actual value :     0.30
torsion_fixed C10 C11 C12 C13 0.00 2.00
! CIS torsion - Actual value :     0.50
torsion_fixed C11 C12 C13 C14 0.00 2.00
! CIS torsion - Actual value :    -0.19
torsion_fixed C12 C13 C14 C15 0.00 2.00
! CIS torsion - Actual value :    -0.06
torsion_fixed C13 C14 C15 C10 0.00 2.00
! CIS torsion - Actual value :     0.00
!
! improper torsion angles
!
torsion_fixed C2 N1 N3 N9 0.00 2.00
! Actual value :     0.16
torsion_fixed C4 N3 C5 C10 0.00 2.00
! Actual value :    -0.11
torsion_fixed C5 C4 BR6 C7 0.00 2.00
! Actual value :     0.08
torsion_fixed C7 C5 O8 N9 0.00 2.00
! Actual value :     0.00
torsion_fixed C10 C4 C11 C15 0.00 2.00
! Actual value :     0.18
!