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
IW1      IW1 '2,6-dibromo-4-[(E)-2-(2,6-dichloroph' non-polymer        27  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IW1
#
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
 IW1           BRAE   BR   BR        0.000      0.000    0.000    0.000
 IW1           CAQ    C    CR6       0.000     -1.870   -0.243    0.139
 IW1           CAM    C    CR6       0.000     -2.378   -1.393    0.729
 IW1           CAP    C    CR6       0.000     -3.751   -1.583    0.824
 IW1           BRAD   BR   BR        0.000     -4.435   -3.158    1.616
 IW1           OAA    O    OH1       0.000     -1.529   -2.342    1.205
 IW1           HOAA   H    H         0.000     -1.329   -2.976    0.503
 IW1           CAL    C    CR16      0.000     -2.726    0.722   -0.345
 IW1           HAL    H    H         0.000     -2.329    1.621   -0.801
 IW1           CAR    C    CR6       0.000     -4.109    0.540   -0.247
 IW1           CAK    C    CR16      0.000     -4.616   -0.622    0.343
 IW1           HAK    H    H         0.000     -5.686   -0.767    0.422
 IW1           CAF    C    C1        0.000     -5.029    1.568   -0.764
 IW1           HAF    H    H         0.000     -6.094    1.425   -0.688
 IW1           CAG    C    C1        0.000     -4.540    2.683   -1.330
 IW1           HAG    H    H         0.000     -3.475    2.826   -1.406
 IW1           CAS    C    CR6       0.000     -5.460    3.712   -1.847
 IW1           CAN    C    CR6       0.000     -5.288    5.052   -1.488
 IW1           CAI    C    CR16      0.000     -6.154    6.010   -1.976
 IW1           HAI    H    H         0.000     -6.023    7.049   -1.699
 IW1           CLAB   CL   CL        0.000     -3.989    5.511   -0.431
 IW1           CAO    C    CR6       0.000     -6.509    3.352   -2.699
 IW1           CLAC   CL   CL        0.000     -6.733    1.691   -3.151
 IW1           CAJ    C    CR16      0.000     -7.366    4.322   -3.178
 IW1           HAJ    H    H         0.000     -8.180    4.045   -3.837
 IW1           CAH    C    CR16      0.000     -7.191    5.646   -2.818
 IW1           HAH    H    H         0.000     -7.867    6.402   -3.198
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
 IW1      BRAE   n/a    CAQ    START
 IW1      CAQ    BRAE   CAL    .
 IW1      CAM    CAQ    OAA    .
 IW1      CAP    CAM    BRAD   .
 IW1      BRAD   CAP    .      .
 IW1      OAA    CAM    HOAA   .
 IW1      HOAA   OAA    .      .
 IW1      CAL    CAQ    CAR    .
 IW1      HAL    CAL    .      .
 IW1      CAR    CAL    CAF    .
 IW1      CAK    CAR    HAK    .
 IW1      HAK    CAK    .      .
 IW1      CAF    CAR    CAG    .
 IW1      HAF    CAF    .      .
 IW1      CAG    CAF    CAS    .
 IW1      HAG    CAG    .      .
 IW1      CAS    CAG    CAO    .
 IW1      CAN    CAS    CLAB   .
 IW1      CAI    CAN    HAI    .
 IW1      HAI    CAI    .      .
 IW1      CLAB   CAN    .      .
 IW1      CAO    CAS    CAJ    .
 IW1      CLAC   CAO    .      .
 IW1      CAJ    CAO    CAH    .
 IW1      HAJ    CAJ    .      .
 IW1      CAH    CAJ    HAH    .
 IW1      HAH    CAH    .      END
 IW1      CAH    CAI    .    ADD
 IW1      CAK    CAP    .    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
 IW1      OAA    CAM       single      1.362    0.020
 IW1      HOAA   OAA       single      0.967    0.020
 IW1      CLAB   CAN       single      1.795    0.020
 IW1      CLAC   CAO       single      1.795    0.020
 IW1      BRAD   CAP       single      1.890    0.020
 IW1      CAQ    BRAE      single      1.890    0.020
 IW1      CAG    CAF       double      1.330    0.020
 IW1      CAF    CAR       single      1.480    0.020
 IW1      HAF    CAF       single      1.077    0.020
 IW1      CAS    CAG       single      1.480    0.020
 IW1      HAG    CAG       single      1.077    0.020
 IW1      CAH    CAJ       double      1.390    0.020
 IW1      CAH    CAI       single      1.390    0.020
 IW1      HAH    CAH       single      1.083    0.020
 IW1      CAI    CAN       double      1.390    0.020
 IW1      HAI    CAI       single      1.083    0.020
 IW1      CAJ    CAO       single      1.390    0.020
 IW1      HAJ    CAJ       single      1.083    0.020
 IW1      CAK    CAR       double      1.390    0.020
 IW1      CAK    CAP       single      1.390    0.020
 IW1      HAK    CAK       single      1.083    0.020
 IW1      CAR    CAL       single      1.390    0.020
 IW1      CAL    CAQ       double      1.390    0.020
 IW1      HAL    CAL       single      1.083    0.020
 IW1      CAM    CAQ       single      1.487    0.020
 IW1      CAP    CAM       double      1.487    0.020
 IW1      CAN    CAS       single      1.487    0.020
 IW1      CAO    CAS       double      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
 IW1      BRAE   CAQ    CAM     120.000    3.000
 IW1      BRAE   CAQ    CAL     120.000    3.000
 IW1      CAM    CAQ    CAL     120.000    3.000
 IW1      CAQ    CAM    CAP     120.000    3.000
 IW1      CAQ    CAM    OAA     120.000    3.000
 IW1      CAP    CAM    OAA     120.000    3.000
 IW1      CAM    CAP    BRAD    120.000    3.000
 IW1      CAM    CAP    CAK     120.000    3.000
 IW1      BRAD   CAP    CAK     120.000    3.000
 IW1      CAM    OAA    HOAA    109.470    3.000
 IW1      CAQ    CAL    HAL     120.000    3.000
 IW1      CAQ    CAL    CAR     120.000    3.000
 IW1      HAL    CAL    CAR     120.000    3.000
 IW1      CAL    CAR    CAK     120.000    3.000
 IW1      CAL    CAR    CAF     120.000    3.000
 IW1      CAK    CAR    CAF     120.000    3.000
 IW1      CAR    CAK    HAK     120.000    3.000
 IW1      CAR    CAK    CAP     120.000    3.000
 IW1      HAK    CAK    CAP     120.000    3.000
 IW1      CAR    CAF    HAF     120.000    3.000
 IW1      CAR    CAF    CAG     120.000    3.000
 IW1      HAF    CAF    CAG     120.000    3.000
 IW1      CAF    CAG    HAG     120.000    3.000
 IW1      CAF    CAG    CAS     120.000    3.000
 IW1      HAG    CAG    CAS     120.000    3.000
 IW1      CAG    CAS    CAN     120.000    3.000
 IW1      CAG    CAS    CAO     120.000    3.000
 IW1      CAN    CAS    CAO     120.000    3.000
 IW1      CAS    CAN    CAI     120.000    3.000
 IW1      CAS    CAN    CLAB    120.000    3.000
 IW1      CAI    CAN    CLAB    120.000    3.000
 IW1      CAN    CAI    HAI     120.000    3.000
 IW1      CAN    CAI    CAH     120.000    3.000
 IW1      HAI    CAI    CAH     120.000    3.000
 IW1      CAS    CAO    CLAC    120.000    3.000
 IW1      CAS    CAO    CAJ     120.000    3.000
 IW1      CLAC   CAO    CAJ     120.000    3.000
 IW1      CAO    CAJ    HAJ     120.000    3.000
 IW1      CAO    CAJ    CAH     120.000    3.000
 IW1      HAJ    CAJ    CAH     120.000    3.000
 IW1      CAJ    CAH    HAH     120.000    3.000
 IW1      CAJ    CAH    CAI     120.000    3.000
 IW1      HAH    CAH    CAI     120.000    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
 IW1      CONST_1  BRAE   CAQ    CAM    OAA        0.000    0.000   0
 IW1      CONST_2  CAQ    CAM    CAP    BRAD     180.000    0.000   0
 IW1      var_1    CAQ    CAM    OAA    HOAA     -89.490   20.000   1
 IW1      CONST_3  BRAE   CAQ    CAL    CAR      180.000    0.000   0
 IW1      CONST_4  CAQ    CAL    CAR    CAF      180.000    0.000   0
 IW1      CONST_5  CAL    CAR    CAK    CAP        0.000    0.000   0
 IW1      CONST_6  CAR    CAK    CAP    CAM        0.000    0.000   0
 IW1      var_2    CAL    CAR    CAF    CAG       -0.029   20.000   1
 IW1      CONST_7  CAR    CAF    CAG    CAS     -179.990    0.000   0
 IW1      var_3    CAF    CAG    CAS    CAO      -49.992   20.000   1
 IW1      CONST_8  CAG    CAS    CAN    CLAB       0.000    0.000   0
 IW1      CONST_9  CAS    CAN    CAI    CAH        0.000    0.000   0
 IW1      CONST_10 CAG    CAS    CAO    CAJ      180.000    0.000   0
 IW1      CONST_11 CAS    CAO    CAJ    CAH        0.000    0.000   0
 IW1      CONST_12 CAO    CAJ    CAH    CAI        0.000    0.000   0
 IW1      CONST_13 CAJ    CAH    CAI    CAN        0.000    0.000   0
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
 IW1      plan-1    CAF       0.020
 IW1      plan-1    CAG       0.020
 IW1      plan-1    CAR       0.020
 IW1      plan-1    HAF       0.020
 IW1      plan-1    CAS       0.020
 IW1      plan-1    HAG       0.020
 IW1      plan-2    CAH       0.020
 IW1      plan-2    CAI       0.020
 IW1      plan-2    CAJ       0.020
 IW1      plan-2    HAH       0.020
 IW1      plan-2    CAN       0.020
 IW1      plan-2    CAO       0.020
 IW1      plan-2    CAS       0.020
 IW1      plan-2    HAI       0.020
 IW1      plan-2    HAJ       0.020
 IW1      plan-2    CLAB      0.020
 IW1      plan-2    CLAC      0.020
 IW1      plan-2    CAG       0.020
 IW1      plan-2    HAG       0.020
 IW1      plan-3    CAK       0.020
 IW1      plan-3    CAP       0.020
 IW1      plan-3    CAR       0.020
 IW1      plan-3    HAK       0.020
 IW1      plan-3    CAL       0.020
 IW1      plan-3    CAM       0.020
 IW1      plan-3    CAQ       0.020
 IW1      plan-3    HAL       0.020
 IW1      plan-3    OAA       0.020
 IW1      plan-3    BRAD      0.020
 IW1      plan-3    BRAE      0.020
 IW1      plan-3    CAF       0.020
 IW1      plan-3    HAF       0.020
# ------------------------------------------------------
