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
GWD      GWD '(3E)-3-[(3,5-dibromo-4-hydroxyphenyl' non-polymer        29  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GWD
#
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
 GWD           OAA    O    O         0.000      0.000    0.000    0.000
 GWD           CAR    C    CR5       0.000     -1.129   -0.232   -0.391
 GWD           NAL    N    NR15      0.000     -1.463   -1.062   -1.394
 GWD           HNAL   H    H         0.000     -0.779   -1.608   -1.955
 GWD           CAT    C    CR56      0.000     -2.840   -1.099   -1.585
 GWD           CAJ    C    CR16      0.000     -3.628   -1.798   -2.493
 GWD           HAJ    H    H         0.000     -3.164   -2.456   -3.217
 GWD           CAG    C    CR16      0.000     -5.001   -1.654   -2.471
 GWD           HAG    H    H         0.000     -5.609   -2.201   -3.181
 GWD           CAN    C    CR6       0.000     -5.609   -0.817   -1.550
 GWD           IAE    I    I         0.000     -7.694   -0.614   -1.535
 GWD           CAK    C    CR16      0.000     -4.841   -0.115   -0.642
 GWD           HAK    H    H         0.000     -5.315    0.540    0.079
 GWD           CAU    C    CR56      0.000     -3.457   -0.253   -0.655
 GWD           CAS    C    CR5       0.000     -2.370    0.338    0.158
 GWD           CAF    C    C1        0.000     -2.493    1.225    1.188
 GWD           HAF    H    H         0.000     -1.618    1.706    1.591
 GWD           CAQ    C    CR6       0.000     -3.815    1.523    1.746
 GWD           CAH    C    CR16      0.000     -4.176    2.847    2.031
 GWD           HAH    H    H         0.000     -3.478    3.652    1.840
 GWD           CAI    C    CR16      0.000     -4.719    0.484    2.007
 GWD           HAI    H    H         0.000     -4.441   -0.542    1.797
 GWD           CAP    C    CR6       0.000     -5.960    0.770    2.530
 GWD           BRAD   BR   BR        0.000     -7.183   -0.630    2.876
 GWD           CAM    C    CR6       0.000     -6.315    2.086    2.807
 GWD           OAB    O    OH1       0.000     -7.539    2.362    3.323
 GWD           HOAB   H    H         0.000     -8.164    2.513    2.602
 GWD           CAO    C    CR6       0.000     -5.420    3.121    2.556
 GWD           BRAC   BR   BR        0.000     -5.912    4.907    2.932
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
 GWD      OAA    n/a    CAR    START
 GWD      CAR    OAA    CAS    .
 GWD      NAL    CAR    CAT    .
 GWD      HNAL   NAL    .      .
 GWD      CAT    NAL    CAU    .
 GWD      CAJ    CAT    CAG    .
 GWD      HAJ    CAJ    .      .
 GWD      CAG    CAJ    CAN    .
 GWD      HAG    CAG    .      .
 GWD      CAN    CAG    CAK    .
 GWD      IAE    CAN    .      .
 GWD      CAK    CAN    HAK    .
 GWD      HAK    CAK    .      .
 GWD      CAU    CAT    .      .
 GWD      CAS    CAR    CAF    .
 GWD      CAF    CAS    CAQ    .
 GWD      HAF    CAF    .      .
 GWD      CAQ    CAF    CAI    .
 GWD      CAH    CAQ    HAH    .
 GWD      HAH    CAH    .      .
 GWD      CAI    CAQ    CAP    .
 GWD      HAI    CAI    .      .
 GWD      CAP    CAI    CAM    .
 GWD      BRAD   CAP    .      .
 GWD      CAM    CAP    CAO    .
 GWD      OAB    CAM    HOAB   .
 GWD      HOAB   OAB    .      .
 GWD      CAO    CAM    BRAC   .
 GWD      BRAC   CAO    .      END
 GWD      CAH    CAO    .    ADD
 GWD      CAS    CAU    .    ADD
 GWD      CAU    CAK    .    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
 GWD      CAH    CAQ       double      1.390    0.020
 GWD      CAH    CAO       single      1.390    0.020
 GWD      HAH    CAH       single      1.083    0.020
 GWD      CAO    CAM       double      1.487    0.020
 GWD      BRAC   CAO       single      1.890    0.020
 GWD      CAM    CAP       single      1.487    0.020
 GWD      OAB    CAM       single      1.362    0.020
 GWD      HOAB   OAB       single      0.967    0.020
 GWD      CAP    CAI       double      1.390    0.020
 GWD      BRAD   CAP       single      1.890    0.020
 GWD      CAI    CAQ       single      1.390    0.020
 GWD      HAI    CAI       single      1.083    0.020
 GWD      CAQ    CAF       single      1.480    0.020
 GWD      CAF    CAS       double      1.483    0.020
 GWD      HAF    CAF       single      1.077    0.020
 GWD      CAS    CAR       single      1.490    0.020
 GWD      CAS    CAU       single      1.490    0.020
 GWD      CAU    CAT       double      1.490    0.020
 GWD      CAU    CAK       single      1.390    0.020
 GWD      CAK    CAN       double      1.390    0.020
 GWD      HAK    CAK       single      1.083    0.020
 GWD      CAN    CAG       single      1.390    0.020
 GWD      IAE    CAN       single      2.090    0.020
 GWD      CAG    CAJ       double      1.390    0.020
 GWD      HAG    CAG       single      1.083    0.020
 GWD      CAJ    CAT       single      1.390    0.020
 GWD      HAJ    CAJ       single      1.083    0.020
 GWD      CAT    NAL       single      1.340    0.020
 GWD      NAL    CAR       single      1.340    0.020
 GWD      HNAL   NAL       single      1.040    0.020
 GWD      CAR    OAA       double      1.285    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
 GWD      OAA    CAR    NAL     108.000    3.000
 GWD      OAA    CAR    CAS     108.000    3.000
 GWD      NAL    CAR    CAS     108.000    3.000
 GWD      CAR    NAL    HNAL    126.000    3.000
 GWD      CAR    NAL    CAT     108.000    3.000
 GWD      HNAL   NAL    CAT     126.000    3.000
 GWD      NAL    CAT    CAJ     132.000    3.000
 GWD      NAL    CAT    CAU     108.000    3.000
 GWD      CAJ    CAT    CAU     120.000    3.000
 GWD      CAT    CAJ    HAJ     120.000    3.000
 GWD      CAT    CAJ    CAG     120.000    3.000
 GWD      HAJ    CAJ    CAG     120.000    3.000
 GWD      CAJ    CAG    HAG     120.000    3.000
 GWD      CAJ    CAG    CAN     120.000    3.000
 GWD      HAG    CAG    CAN     120.000    3.000
 GWD      CAG    CAN    IAE     120.000    3.000
 GWD      CAG    CAN    CAK     120.000    3.000
 GWD      IAE    CAN    CAK     120.000    3.000
 GWD      CAN    CAK    HAK     120.000    3.000
 GWD      CAN    CAK    CAU     120.000    3.000
 GWD      HAK    CAK    CAU     120.000    3.000
 GWD      CAT    CAU    CAS     108.000    3.000
 GWD      CAT    CAU    CAK     120.000    3.000
 GWD      CAS    CAU    CAK     126.000    3.000
 GWD      CAR    CAS    CAF     117.000    3.000
 GWD      CAR    CAS    CAU     108.000    3.000
 GWD      CAF    CAS    CAU     108.000    3.000
 GWD      CAS    CAF    HAF     120.000    3.000
 GWD      CAS    CAF    CAQ     120.000    3.000
 GWD      HAF    CAF    CAQ     120.000    3.000
 GWD      CAF    CAQ    CAH     120.000    3.000
 GWD      CAF    CAQ    CAI     120.000    3.000
 GWD      CAH    CAQ    CAI     120.000    3.000
 GWD      CAQ    CAH    HAH     120.000    3.000
 GWD      CAQ    CAH    CAO     120.000    3.000
 GWD      HAH    CAH    CAO     120.000    3.000
 GWD      CAQ    CAI    HAI     120.000    3.000
 GWD      CAQ    CAI    CAP     120.000    3.000
 GWD      HAI    CAI    CAP     120.000    3.000
 GWD      CAI    CAP    BRAD    120.000    3.000
 GWD      CAI    CAP    CAM     120.000    3.000
 GWD      BRAD   CAP    CAM     120.000    3.000
 GWD      CAP    CAM    OAB     120.000    3.000
 GWD      CAP    CAM    CAO     120.000    3.000
 GWD      OAB    CAM    CAO     120.000    3.000
 GWD      CAM    OAB    HOAB    109.470    3.000
 GWD      CAM    CAO    BRAC    120.000    3.000
 GWD      CAM    CAO    CAH     120.000    3.000
 GWD      BRAC   CAO    CAH     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
 GWD      CONST_1  OAA    CAR    NAL    CAT      180.000    0.000   0
 GWD      CONST_2  CAR    NAL    CAT    CAU        0.000    0.000   0
 GWD      CONST_3  NAL    CAT    CAJ    CAG      180.000    0.000   0
 GWD      CONST_4  CAT    CAJ    CAG    CAN        0.000    0.000   0
 GWD      CONST_5  CAJ    CAG    CAN    CAK        0.000    0.000   0
 GWD      CONST_6  CAG    CAN    CAK    CAU        0.000    0.000   0
 GWD      CONST_7  NAL    CAT    CAU    CAS        0.000    0.000   0
 GWD      CONST_8  CAT    CAU    CAK    CAN        0.000    0.000   0
 GWD      CONST_9  OAA    CAR    CAS    CAF        0.000    0.000   0
 GWD      CONST_10 CAR    CAS    CAU    CAT        0.000    0.000   0
 GWD      CONST_11 CAR    CAS    CAF    CAQ     -170.140    0.000   0
 GWD      var_1    CAS    CAF    CAQ    CAI       44.482   20.000   1
 GWD      CONST_12 CAF    CAQ    CAH    CAO      180.000    0.000   0
 GWD      CONST_13 CAQ    CAH    CAO    CAM        0.000    0.000   0
 GWD      CONST_14 CAF    CAQ    CAI    CAP      180.000    0.000   0
 GWD      CONST_15 CAQ    CAI    CAP    CAM        0.000    0.000   0
 GWD      CONST_16 CAI    CAP    CAM    CAO        0.000    0.000   0
 GWD      var_2    CAP    CAM    OAB    HOAB     -89.930   20.000   1
 GWD      CONST_17 CAP    CAM    CAO    BRAC     180.000    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
 GWD      plan-1    CAH       0.020
 GWD      plan-1    CAO       0.020
 GWD      plan-1    CAQ       0.020
 GWD      plan-1    HAH       0.020
 GWD      plan-1    CAM       0.020
 GWD      plan-1    CAP       0.020
 GWD      plan-1    CAI       0.020
 GWD      plan-1    BRAC      0.020
 GWD      plan-1    OAB       0.020
 GWD      plan-1    BRAD      0.020
 GWD      plan-1    HAI       0.020
 GWD      plan-1    CAF       0.020
 GWD      plan-1    HAF       0.020
 GWD      plan-2    CAF       0.020
 GWD      plan-2    CAQ       0.020
 GWD      plan-2    CAS       0.020
 GWD      plan-2    HAF       0.020
 GWD      plan-2    CAU       0.020
 GWD      plan-2    CAR       0.020
 GWD      plan-2    NAL       0.020
 GWD      plan-2    CAK       0.020
 GWD      plan-2    CAT       0.020
 GWD      plan-2    CAN       0.020
 GWD      plan-2    CAG       0.020
 GWD      plan-2    CAJ       0.020
 GWD      plan-2    HAK       0.020
 GWD      plan-2    IAE       0.020
 GWD      plan-2    HAG       0.020
 GWD      plan-2    HAJ       0.020
 GWD      plan-2    HNAL      0.020
 GWD      plan-2    OAA       0.020
# ------------------------------------------------------
