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
IW2      IW2 '2,6-dibromo-4-[2-(2,6-dichlorophenyl' non-polymer        29  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IW2
#
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
 IW2           BRAE   BR   BR        0.000      0.000    0.000    0.000
 IW2           CAQ    C    CR6       0.000     -1.696   -0.817   -0.179
 IW2           CAO    C    CR6       0.000     -1.819   -2.194   -0.063
 IW2           CAP    C    CR6       0.000     -3.068   -2.789   -0.180
 IW2           BRAD   BR   BR        0.000     -3.243   -4.665   -0.009
 IW2           OAA    O    OH1       0.000     -0.721   -2.959    0.178
 IW2           HOAA   H    H         0.000     -0.598   -3.052    1.132
 IW2           CAJ    C    CR16      0.000     -2.814   -0.042   -0.423
 IW2           HAJ    H    H         0.000     -2.717    1.032   -0.521
 IW2           CAR    C    CR6       0.000     -4.057   -0.638   -0.544
 IW2           CAI    C    CR16      0.000     -4.184   -2.009   -0.419
 IW2           HAI    H    H         0.000     -5.158   -2.473   -0.510
 IW2           CAK    C    CH2       0.000     -5.274    0.210   -0.811
 IW2           HAK    H    H         0.000     -6.002   -0.370   -1.383
 IW2           HAKA   H    H         0.000     -4.983    1.093   -1.384
 IW2           CAL    C    CH2       0.000     -5.895    0.644    0.518
 IW2           HAL    H    H         0.000     -5.166    1.222    1.088
 IW2           HALA   H    H         0.000     -6.184   -0.241    1.090
 IW2           CAS    C    CR6       0.000     -7.112    1.491    0.250
 IW2           CAM    C    CR6       0.000     -8.356    0.896    0.129
 IW2           CAG    C    CR16      0.000     -9.473    1.675   -0.117
 IW2           HAG    H    H         0.000    -10.447    1.209   -0.212
 IW2           CLAB   CL   CL        0.000     -8.514   -0.825    0.285
 IW2           CAN    C    CR6       0.000     -6.987    2.862    0.120
 IW2           CLAC   CL   CL        0.000     -5.425    3.608    0.264
 IW2           CAH    C    CR16      0.000     -8.104    3.639   -0.125
 IW2           HAH    H    H         0.000     -8.005    4.713   -0.226
 IW2           CAF    C    CR16      0.000     -9.348    3.046   -0.240
 IW2           HAF    H    H         0.000    -10.223    3.655   -0.427
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
 IW2      BRAE   n/a    CAQ    START
 IW2      CAQ    BRAE   CAJ    .
 IW2      CAO    CAQ    OAA    .
 IW2      CAP    CAO    BRAD   .
 IW2      BRAD   CAP    .      .
 IW2      OAA    CAO    HOAA   .
 IW2      HOAA   OAA    .      .
 IW2      CAJ    CAQ    CAR    .
 IW2      HAJ    CAJ    .      .
 IW2      CAR    CAJ    CAK    .
 IW2      CAI    CAR    HAI    .
 IW2      HAI    CAI    .      .
 IW2      CAK    CAR    CAL    .
 IW2      HAK    CAK    .      .
 IW2      HAKA   CAK    .      .
 IW2      CAL    CAK    CAS    .
 IW2      HAL    CAL    .      .
 IW2      HALA   CAL    .      .
 IW2      CAS    CAL    CAN    .
 IW2      CAM    CAS    CLAB   .
 IW2      CAG    CAM    HAG    .
 IW2      HAG    CAG    .      .
 IW2      CLAB   CAM    .      .
 IW2      CAN    CAS    CAH    .
 IW2      CLAC   CAN    .      .
 IW2      CAH    CAN    CAF    .
 IW2      HAH    CAH    .      .
 IW2      CAF    CAH    HAF    .
 IW2      HAF    CAF    .      END
 IW2      CAF    CAG    .    ADD
 IW2      CAI    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
 IW2      OAA    CAO       single      1.362    0.020
 IW2      HOAA   OAA       single      0.967    0.020
 IW2      CLAB   CAM       single      1.795    0.020
 IW2      CLAC   CAN       single      1.795    0.020
 IW2      BRAD   CAP       single      1.890    0.020
 IW2      CAQ    BRAE      single      1.890    0.020
 IW2      CAF    CAH       double      1.390    0.020
 IW2      CAF    CAG       single      1.390    0.020
 IW2      HAF    CAF       single      1.083    0.020
 IW2      CAG    CAM       double      1.390    0.020
 IW2      HAG    CAG       single      1.083    0.020
 IW2      CAH    CAN       single      1.390    0.020
 IW2      HAH    CAH       single      1.083    0.020
 IW2      CAI    CAP       double      1.390    0.020
 IW2      CAI    CAR       single      1.390    0.020
 IW2      HAI    CAI       single      1.083    0.020
 IW2      CAJ    CAQ       single      1.390    0.020
 IW2      CAR    CAJ       double      1.390    0.020
 IW2      HAJ    CAJ       single      1.083    0.020
 IW2      CAK    CAR       single      1.511    0.020
 IW2      CAL    CAK       single      1.524    0.020
 IW2      HAK    CAK       single      1.092    0.020
 IW2      HAKA   CAK       single      1.092    0.020
 IW2      CAS    CAL       single      1.511    0.020
 IW2      HAL    CAL       single      1.092    0.020
 IW2      HALA   CAL       single      1.092    0.020
 IW2      CAM    CAS       single      1.487    0.020
 IW2      CAN    CAS       double      1.487    0.020
 IW2      CAO    CAQ       double      1.487    0.020
 IW2      CAP    CAO       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
 IW2      BRAE   CAQ    CAO     120.000    3.000
 IW2      BRAE   CAQ    CAJ     120.000    3.000
 IW2      CAO    CAQ    CAJ     120.000    3.000
 IW2      CAQ    CAO    CAP     120.000    3.000
 IW2      CAQ    CAO    OAA     120.000    3.000
 IW2      CAP    CAO    OAA     120.000    3.000
 IW2      CAO    CAP    BRAD    120.000    3.000
 IW2      CAO    CAP    CAI     120.000    3.000
 IW2      BRAD   CAP    CAI     120.000    3.000
 IW2      CAO    OAA    HOAA    109.470    3.000
 IW2      CAQ    CAJ    HAJ     120.000    3.000
 IW2      CAQ    CAJ    CAR     120.000    3.000
 IW2      HAJ    CAJ    CAR     120.000    3.000
 IW2      CAJ    CAR    CAI     120.000    3.000
 IW2      CAJ    CAR    CAK     120.000    3.000
 IW2      CAI    CAR    CAK     120.000    3.000
 IW2      CAR    CAI    HAI     120.000    3.000
 IW2      CAR    CAI    CAP     120.000    3.000
 IW2      HAI    CAI    CAP     120.000    3.000
 IW2      CAR    CAK    HAK     109.470    3.000
 IW2      CAR    CAK    HAKA    109.470    3.000
 IW2      CAR    CAK    CAL     109.470    3.000
 IW2      HAK    CAK    HAKA    107.900    3.000
 IW2      HAK    CAK    CAL     109.470    3.000
 IW2      HAKA   CAK    CAL     109.470    3.000
 IW2      CAK    CAL    HAL     109.470    3.000
 IW2      CAK    CAL    HALA    109.470    3.000
 IW2      CAK    CAL    CAS     109.470    3.000
 IW2      HAL    CAL    HALA    107.900    3.000
 IW2      HAL    CAL    CAS     109.470    3.000
 IW2      HALA   CAL    CAS     109.470    3.000
 IW2      CAL    CAS    CAM     120.000    3.000
 IW2      CAL    CAS    CAN     120.000    3.000
 IW2      CAM    CAS    CAN     120.000    3.000
 IW2      CAS    CAM    CAG     120.000    3.000
 IW2      CAS    CAM    CLAB    120.000    3.000
 IW2      CAG    CAM    CLAB    120.000    3.000
 IW2      CAM    CAG    HAG     120.000    3.000
 IW2      CAM    CAG    CAF     120.000    3.000
 IW2      HAG    CAG    CAF     120.000    3.000
 IW2      CAS    CAN    CLAC    120.000    3.000
 IW2      CAS    CAN    CAH     120.000    3.000
 IW2      CLAC   CAN    CAH     120.000    3.000
 IW2      CAN    CAH    HAH     120.000    3.000
 IW2      CAN    CAH    CAF     120.000    3.000
 IW2      HAH    CAH    CAF     120.000    3.000
 IW2      CAH    CAF    HAF     120.000    3.000
 IW2      CAH    CAF    CAG     120.000    3.000
 IW2      HAF    CAF    CAG     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
 IW2      CONST_1  BRAE   CAQ    CAO    OAA        0.000    0.000   0
 IW2      CONST_2  CAQ    CAO    CAP    BRAD     180.000    0.000   0
 IW2      var_1    CAQ    CAO    OAA    HOAA      89.997   20.000   1
 IW2      CONST_3  BRAE   CAQ    CAJ    CAR      180.000    0.000   0
 IW2      CONST_4  CAQ    CAJ    CAR    CAK      180.000    0.000   0
 IW2      CONST_5  CAJ    CAR    CAI    CAP        0.000    0.000   0
 IW2      CONST_6  CAR    CAI    CAP    CAO        0.000    0.000   0
 IW2      var_2    CAJ    CAR    CAK    CAL      -90.059   20.000   2
 IW2      var_3    CAR    CAK    CAL    CAS      180.000   20.000   3
 IW2      var_4    CAK    CAL    CAS    CAN      -89.678   20.000   2
 IW2      CONST_7  CAL    CAS    CAM    CLAB       0.000    0.000   0
 IW2      CONST_8  CAS    CAM    CAG    CAF        0.000    0.000   0
 IW2      CONST_9  CAL    CAS    CAN    CAH      180.000    0.000   0
 IW2      CONST_10 CAS    CAN    CAH    CAF        0.000    0.000   0
 IW2      CONST_11 CAN    CAH    CAF    CAG        0.000    0.000   0
 IW2      CONST_12 CAH    CAF    CAG    CAM        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
 IW2      plan-1    CAF       0.020
 IW2      plan-1    CAG       0.020
 IW2      plan-1    CAH       0.020
 IW2      plan-1    HAF       0.020
 IW2      plan-1    CAM       0.020
 IW2      plan-1    CAN       0.020
 IW2      plan-1    CAS       0.020
 IW2      plan-1    HAG       0.020
 IW2      plan-1    HAH       0.020
 IW2      plan-1    CLAB      0.020
 IW2      plan-1    CLAC      0.020
 IW2      plan-1    CAL       0.020
 IW2      plan-2    CAI       0.020
 IW2      plan-2    CAP       0.020
 IW2      plan-2    CAR       0.020
 IW2      plan-2    HAI       0.020
 IW2      plan-2    CAJ       0.020
 IW2      plan-2    CAO       0.020
 IW2      plan-2    CAQ       0.020
 IW2      plan-2    HAJ       0.020
 IW2      plan-2    OAA       0.020
 IW2      plan-2    BRAD      0.020
 IW2      plan-2    BRAE      0.020
 IW2      plan-2    CAK       0.020
# ------------------------------------------------------
