global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
IW6      IW6 '2,6-dibromo-4-[(E)-2-(2,6-dimethoxyp' non-polymer        36  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IW6
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 IW6           BRAE   BR   BR        0.000      0.000    0.000    0.000
 IW6           CAR    C    CR6       0.000     -1.614   -0.941    0.295
 IW6           CAP    C    CR6       0.000     -1.577   -2.266    0.718
 IW6           CAQ    C    CR6       0.000     -2.762   -2.959    0.946
 IW6           CAK    C    CR16      0.000     -3.975   -2.339    0.743
 IW6           HAK    H    H         0.000     -4.897   -2.881    0.917
 IW6           BRAD   BR   BR        0.000     -2.705   -4.755    1.537
 IW6           NAC    N    NH2       0.000     -0.349   -2.898    0.925
 IW6           HNAA   H    H         0.000      0.525   -2.402    0.761
 IW6           HNAC   H    H         0.000     -0.307   -3.863    1.243
 IW6           CAL    C    CR16      0.000     -2.824   -0.315    0.089
 IW6           HAL    H    H         0.000     -2.851    0.715   -0.244
 IW6           CAO    C    CR6       0.000     -4.016   -1.010    0.312
 IW6           CAF    C    C1        0.000     -5.311   -0.343    0.094
 IW6           HAF    H    H         0.000     -6.229   -0.880    0.266
 IW6           CAG    C    C1        0.000     -5.348    0.934   -0.321
 IW6           HAG    H    H         0.000     -4.431    1.472   -0.493
 IW6           CAS    C    CR6       0.000     -6.643    1.599   -0.540
 IW6           CAU    C    CR6       0.000     -7.632    0.981   -1.317
 IW6           CAJ    C    CR16      0.000     -8.846    1.616   -1.517
 IW6           HAJ    H    H         0.000     -9.611    1.140   -2.118
 IW6           CAH    C    CR16      0.000     -9.085    2.856   -0.953
 IW6           HAH    H    H         0.000    -10.038    3.346   -1.113
 IW6           OAN    O    O2        0.000     -7.399   -0.236   -1.873
 IW6           CAB    C    CH3       0.000     -8.453   -0.804   -2.653
 IW6           HABB   H    H         0.000     -8.148   -1.747   -3.027
 IW6           HABA   H    H         0.000     -9.314   -0.927   -2.048
 IW6           HAB    H    H         0.000     -8.681   -0.161   -3.463
 IW6           CAT    C    CR6       0.000     -6.895    2.856    0.028
 IW6           CAI    C    CR16      0.000     -8.116    3.474   -0.184
 IW6           HAI    H    H         0.000     -8.312    4.445    0.253
 IW6           OAM    O    O2        0.000     -5.945    3.466    0.783
 IW6           CAA    C    CH3       0.000     -6.272    4.744    1.330
 IW6           HAAB   H    H         0.000     -6.487    5.421    0.543
 IW6           HAAA   H    H         0.000     -7.120    4.654    1.958
 IW6           HAA    H    H         0.000     -5.453    5.108    1.894
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 IW6      BRAE   n/a    CAR    START
 IW6      CAR    BRAE   CAL    .
 IW6      CAP    CAR    NAC    .
 IW6      CAQ    CAP    BRAD   .
 IW6      CAK    CAQ    HAK    .
 IW6      HAK    CAK    .      .
 IW6      BRAD   CAQ    .      .
 IW6      NAC    CAP    HNAC   .
 IW6      HNAA   NAC    .      .
 IW6      HNAC   NAC    .      .
 IW6      CAL    CAR    CAO    .
 IW6      HAL    CAL    .      .
 IW6      CAO    CAL    CAF    .
 IW6      CAF    CAO    CAG    .
 IW6      HAF    CAF    .      .
 IW6      CAG    CAF    CAS    .
 IW6      HAG    CAG    .      .
 IW6      CAS    CAG    CAT    .
 IW6      CAU    CAS    OAN    .
 IW6      CAJ    CAU    CAH    .
 IW6      HAJ    CAJ    .      .
 IW6      CAH    CAJ    HAH    .
 IW6      HAH    CAH    .      .
 IW6      OAN    CAU    CAB    .
 IW6      CAB    OAN    HAB    .
 IW6      HABB   CAB    .      .
 IW6      HABA   CAB    .      .
 IW6      HAB    CAB    .      .
 IW6      CAT    CAS    OAM    .
 IW6      CAI    CAT    HAI    .
 IW6      HAI    CAI    .      .
 IW6      OAM    CAT    CAA    .
 IW6      CAA    OAM    HAA    .
 IW6      HAAB   CAA    .      .
 IW6      HAAA   CAA    .      .
 IW6      HAA    CAA    .      END
 IW6      CAH    CAI    .    ADD
 IW6      CAK    CAO    .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 IW6      CAA    OAM       single      1.426    0.020
 IW6      HAA    CAA       single      1.059    0.020
 IW6      HAAA   CAA       single      1.059    0.020
 IW6      HAAB   CAA       single      1.059    0.020
 IW6      CAB    OAN       single      1.426    0.020
 IW6      HAB    CAB       single      1.059    0.020
 IW6      HABA   CAB       single      1.059    0.020
 IW6      HABB   CAB       single      1.059    0.020
 IW6      NAC    CAP       single      1.355    0.020
 IW6      HNAC   NAC       single      1.010    0.020
 IW6      HNAA   NAC       single      1.010    0.020
 IW6      BRAD   CAQ       single      1.890    0.020
 IW6      CAR    BRAE      single      1.890    0.020
 IW6      CAG    CAF       double      1.330    0.020
 IW6      CAF    CAO       single      1.480    0.020
 IW6      HAF    CAF       single      1.077    0.020
 IW6      CAS    CAG       single      1.480    0.020
 IW6      HAG    CAG       single      1.077    0.020
 IW6      CAH    CAI       double      1.390    0.020
 IW6      CAH    CAJ       single      1.390    0.020
 IW6      HAH    CAH       single      1.083    0.020
 IW6      CAI    CAT       single      1.390    0.020
 IW6      HAI    CAI       single      1.083    0.020
 IW6      CAJ    CAU       double      1.390    0.020
 IW6      HAJ    CAJ       single      1.083    0.020
 IW6      CAK    CAO       double      1.390    0.020
 IW6      CAK    CAQ       single      1.390    0.020
 IW6      HAK    CAK       single      1.083    0.020
 IW6      CAO    CAL       single      1.390    0.020
 IW6      CAL    CAR       double      1.390    0.020
 IW6      HAL    CAL       single      1.083    0.020
 IW6      OAM    CAT       single      1.370    0.020
 IW6      OAN    CAU       single      1.370    0.020
 IW6      CAQ    CAP       double      1.487    0.020
 IW6      CAP    CAR       single      1.487    0.020
 IW6      CAT    CAS       double      1.487    0.020
 IW6      CAU    CAS       single      1.487    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 IW6      BRAE   CAR    CAP     120.000    3.000
 IW6      BRAE   CAR    CAL     120.000    3.000
 IW6      CAP    CAR    CAL     120.000    3.000
 IW6      CAR    CAP    CAQ     120.000    3.000
 IW6      CAR    CAP    NAC     120.000    3.000
 IW6      CAQ    CAP    NAC     120.000    3.000
 IW6      CAP    CAQ    CAK     120.000    3.000
 IW6      CAP    CAQ    BRAD    120.000    3.000
 IW6      CAK    CAQ    BRAD    120.000    3.000
 IW6      CAQ    CAK    HAK     120.000    3.000
 IW6      CAQ    CAK    CAO     120.000    3.000
 IW6      HAK    CAK    CAO     120.000    3.000
 IW6      CAP    NAC    HNAA    120.000    3.000
 IW6      CAP    NAC    HNAC    120.000    3.000
 IW6      HNAA   NAC    HNAC    120.000    3.000
 IW6      CAR    CAL    HAL     120.000    3.000
 IW6      CAR    CAL    CAO     120.000    3.000
 IW6      HAL    CAL    CAO     120.000    3.000
 IW6      CAL    CAO    CAF     120.000    3.000
 IW6      CAL    CAO    CAK     120.000    3.000
 IW6      CAF    CAO    CAK     120.000    3.000
 IW6      CAO    CAF    HAF     120.000    3.000
 IW6      CAO    CAF    CAG     120.000    3.000
 IW6      HAF    CAF    CAG     120.000    3.000
 IW6      CAF    CAG    HAG     120.000    3.000
 IW6      CAF    CAG    CAS     120.000    3.000
 IW6      HAG    CAG    CAS     120.000    3.000
 IW6      CAG    CAS    CAU     120.000    3.000
 IW6      CAG    CAS    CAT     120.000    3.000
 IW6      CAU    CAS    CAT     120.000    3.000
 IW6      CAS    CAU    CAJ     120.000    3.000
 IW6      CAS    CAU    OAN     120.000    3.000
 IW6      CAJ    CAU    OAN     120.000    3.000
 IW6      CAU    CAJ    HAJ     120.000    3.000
 IW6      CAU    CAJ    CAH     120.000    3.000
 IW6      HAJ    CAJ    CAH     120.000    3.000
 IW6      CAJ    CAH    HAH     120.000    3.000
 IW6      CAJ    CAH    CAI     120.000    3.000
 IW6      HAH    CAH    CAI     120.000    3.000
 IW6      CAU    OAN    CAB     120.000    3.000
 IW6      OAN    CAB    HABB    109.470    3.000
 IW6      OAN    CAB    HABA    109.470    3.000
 IW6      OAN    CAB    HAB     109.470    3.000
 IW6      HABB   CAB    HABA    109.470    3.000
 IW6      HABB   CAB    HAB     109.470    3.000
 IW6      HABA   CAB    HAB     109.470    3.000
 IW6      CAS    CAT    CAI     120.000    3.000
 IW6      CAS    CAT    OAM     120.000    3.000
 IW6      CAI    CAT    OAM     120.000    3.000
 IW6      CAT    CAI    HAI     120.000    3.000
 IW6      CAT    CAI    CAH     120.000    3.000
 IW6      HAI    CAI    CAH     120.000    3.000
 IW6      CAT    OAM    CAA     120.000    3.000
 IW6      OAM    CAA    HAAB    109.470    3.000
 IW6      OAM    CAA    HAAA    109.470    3.000
 IW6      OAM    CAA    HAA     109.470    3.000
 IW6      HAAB   CAA    HAAA    109.470    3.000
 IW6      HAAB   CAA    HAA     109.470    3.000
 IW6      HAAA   CAA    HAA     109.470    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 IW6      CONST_1  BRAE   CAR    CAP    NAC        0.000    0.000   0
 IW6      CONST_2  CAR    CAP    CAQ    BRAD     180.000    0.000   0
 IW6      CONST_3  CAP    CAQ    CAK    CAO        0.000    0.000   0
 IW6      CONST_4  CAQ    CAK    CAO    CAL        0.000    0.000   0
 IW6      CONST_5  CAR    CAP    NAC    HNAC     179.384    0.000   0
 IW6      CONST_6  BRAE   CAR    CAL    CAO      180.000    0.000   0
 IW6      CONST_7  CAR    CAL    CAO    CAF      180.000    0.000   0
 IW6      var_1    CAL    CAO    CAF    CAG        0.050   20.000   1
 IW6      CONST_8  CAO    CAF    CAG    CAS      179.945    0.000   0
 IW6      var_2    CAF    CAG    CAS    CAT      129.997   20.000   1
 IW6      CONST_9  CAG    CAS    CAU    OAN        0.000    0.000   0
 IW6      CONST_10 CAS    CAU    CAJ    CAH        0.000    0.000   0
 IW6      CONST_11 CAU    CAJ    CAH    CAI        0.000    0.000   0
 IW6      CONST_12 CAJ    CAH    CAI    CAT        0.000    0.000   0
 IW6      var_3    CAS    CAU    OAN    CAB     -179.981   20.000   1
 IW6      var_4    CAU    OAN    CAB    HAB       60.027   20.000   1
 IW6      CONST_13 CAG    CAS    CAT    OAM        0.000    0.000   0
 IW6      CONST_14 CAS    CAT    CAI    CAH        0.000    0.000   0
 IW6      var_5    CAS    CAT    OAM    CAA     -179.974   20.000   1
 IW6      var_6    CAT    OAM    CAA    HAA      179.976   20.000   1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 IW6      plan-1    NAC       0.020
 IW6      plan-1    CAP       0.020
 IW6      plan-1    HNAC      0.020
 IW6      plan-1    HNAA      0.020
 IW6      plan-2    CAF       0.020
 IW6      plan-2    CAG       0.020
 IW6      plan-2    CAO       0.020
 IW6      plan-2    HAF       0.020
 IW6      plan-2    CAS       0.020
 IW6      plan-2    HAG       0.020
 IW6      plan-3    CAH       0.020
 IW6      plan-3    CAI       0.020
 IW6      plan-3    CAJ       0.020
 IW6      plan-3    HAH       0.020
 IW6      plan-3    CAS       0.020
 IW6      plan-3    CAT       0.020
 IW6      plan-3    CAU       0.020
 IW6      plan-3    HAI       0.020
 IW6      plan-3    HAJ       0.020
 IW6      plan-3    CAG       0.020
 IW6      plan-3    OAM       0.020
 IW6      plan-3    OAN       0.020
 IW6      plan-3    HAG       0.020
 IW6      plan-4    CAK       0.020
 IW6      plan-4    CAO       0.020
 IW6      plan-4    CAQ       0.020
 IW6      plan-4    HAK       0.020
 IW6      plan-4    CAL       0.020
 IW6      plan-4    CAP       0.020
 IW6      plan-4    CAR       0.020
 IW6      plan-4    HAL       0.020
 IW6      plan-4    CAF       0.020
 IW6      plan-4    NAC       0.020
 IW6      plan-4    BRAD      0.020
 IW6      plan-4    BRAE      0.020
 IW6      plan-4    HAF       0.020
 IW6      plan-4    HNAA      0.020
 IW6      plan-4    HNAC      0.020
# ------------------------------------------------------
