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
DZ1      DZ1 'N-(3,5-dibromo-4-hydroxyphenyl)-2,6-' non-polymer        33  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZ1
#
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
 DZ1           BRAF   BR   BR        0.000      0.000    0.000    0.000
 DZ1           CAQ    C    CR6       0.000     -1.885   -0.114   -0.093
 DZ1           CAS    C    CR6       0.000     -2.496   -1.341   -0.313
 DZ1           OAD    O    OH1       0.000     -1.738   -2.460   -0.461
 DZ1           HOAD   H    H         0.000     -1.524   -2.581   -1.396
 DZ1           CAP    C    CR6       0.000     -3.879   -1.425   -0.382
 DZ1           BRAE   BR   BR        0.000     -4.711   -3.097   -0.681
 DZ1           CAJ    C    CR16      0.000     -4.649   -0.288   -0.231
 DZ1           HAJ    H    H         0.000     -5.728   -0.354   -0.284
 DZ1           CAK    C    CR16      0.000     -2.654    1.025    0.052
 DZ1           HAK    H    H         0.000     -2.177    1.984    0.215
 DZ1           CAR    C    CR6       0.000     -4.039    0.940   -0.011
 DZ1           NAL    N    NH1       0.000     -4.818    2.093    0.142
 DZ1           HNAL   H    H         0.000     -5.688    2.185   -0.364
 DZ1           CAM    C    C         0.000     -4.410    3.080    0.963
 DZ1           OAC    O    O         0.000     -3.414    2.930    1.644
 DZ1           CAT    C    CR6       0.000     -5.170    4.344    1.036
 DZ1           CAN    C    CR6       0.000     -4.855    5.403    0.182
 DZ1           CAA    C    CH3       0.000     -3.735    5.259   -0.818
 DZ1           HAAB   H    H         0.000     -3.647    4.244   -1.106
 DZ1           HAAA   H    H         0.000     -3.945    5.851   -1.671
 DZ1           HAA    H    H         0.000     -2.827    5.581   -0.379
 DZ1           CAO    C    CR6       0.000     -6.205    4.488    1.961
 DZ1           CAB    C    CH3       0.000     -6.550    3.353    2.891
 DZ1           HABB   H    H         0.000     -5.678    2.786    3.094
 DZ1           HABA   H    H         0.000     -6.936    3.743    3.796
 DZ1           HAB    H    H         0.000     -7.277    2.732    2.436
 DZ1           CAI    C    CR16      0.000     -6.915    5.669    2.020
 DZ1           HAI    H    H         0.000     -7.721    5.780    2.735
 DZ1           CAG    C    CR16      0.000     -6.601    6.712    1.167
 DZ1           HAG    H    H         0.000     -7.162    7.638    1.218
 DZ1           CAH    C    CR16      0.000     -5.574    6.579    0.250
 DZ1           HAH    H    H         0.000     -5.333    7.399   -0.415
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
 DZ1      BRAF   n/a    CAQ    START
 DZ1      CAQ    BRAF   CAK    .
 DZ1      CAS    CAQ    CAP    .
 DZ1      OAD    CAS    HOAD   .
 DZ1      HOAD   OAD    .      .
 DZ1      CAP    CAS    CAJ    .
 DZ1      BRAE   CAP    .      .
 DZ1      CAJ    CAP    HAJ    .
 DZ1      HAJ    CAJ    .      .
 DZ1      CAK    CAQ    CAR    .
 DZ1      HAK    CAK    .      .
 DZ1      CAR    CAK    NAL    .
 DZ1      NAL    CAR    CAM    .
 DZ1      HNAL   NAL    .      .
 DZ1      CAM    NAL    CAT    .
 DZ1      OAC    CAM    .      .
 DZ1      CAT    CAM    CAO    .
 DZ1      CAN    CAT    CAA    .
 DZ1      CAA    CAN    HAA    .
 DZ1      HAAB   CAA    .      .
 DZ1      HAAA   CAA    .      .
 DZ1      HAA    CAA    .      .
 DZ1      CAO    CAT    CAI    .
 DZ1      CAB    CAO    HAB    .
 DZ1      HABB   CAB    .      .
 DZ1      HABA   CAB    .      .
 DZ1      HAB    CAB    .      .
 DZ1      CAI    CAO    CAG    .
 DZ1      HAI    CAI    .      .
 DZ1      CAG    CAI    CAH    .
 DZ1      HAG    CAG    .      .
 DZ1      CAH    CAG    HAH    .
 DZ1      HAH    CAH    .      END
 DZ1      CAN    CAH    .    ADD
 DZ1      CAR    CAJ    .    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
 DZ1      CAA    CAN       single      1.506    0.020
 DZ1      CAN    CAH       double      1.390    0.020
 DZ1      CAN    CAT       single      1.487    0.020
 DZ1      CAH    CAG       single      1.390    0.020
 DZ1      CAG    CAI       double      1.390    0.020
 DZ1      CAI    CAO       single      1.390    0.020
 DZ1      CAB    CAO       single      1.506    0.020
 DZ1      CAO    CAT       double      1.487    0.020
 DZ1      CAT    CAM       single      1.500    0.020
 DZ1      OAC    CAM       double      1.220    0.020
 DZ1      CAM    NAL       single      1.330    0.020
 DZ1      NAL    CAR       single      1.350    0.020
 DZ1      CAR    CAJ       double      1.390    0.020
 DZ1      CAR    CAK       single      1.390    0.020
 DZ1      CAJ    CAP       single      1.390    0.020
 DZ1      BRAE   CAP       single      1.890    0.020
 DZ1      CAP    CAS       double      1.487    0.020
 DZ1      OAD    CAS       single      1.362    0.020
 DZ1      CAS    CAQ       single      1.487    0.020
 DZ1      CAQ    BRAF      single      1.890    0.020
 DZ1      CAK    CAQ       double      1.390    0.020
 DZ1      HAA    CAA       single      1.059    0.020
 DZ1      HAAA   CAA       single      1.059    0.020
 DZ1      HAAB   CAA       single      1.059    0.020
 DZ1      HAH    CAH       single      1.083    0.020
 DZ1      HAG    CAG       single      1.083    0.020
 DZ1      HAI    CAI       single      1.083    0.020
 DZ1      HAB    CAB       single      1.059    0.020
 DZ1      HABA   CAB       single      1.059    0.020
 DZ1      HABB   CAB       single      1.059    0.020
 DZ1      HNAL   NAL       single      1.010    0.020
 DZ1      HAJ    CAJ       single      1.083    0.020
 DZ1      HOAD   OAD       single      0.967    0.020
 DZ1      HAK    CAK       single      1.083    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
 DZ1      BRAF   CAQ    CAS     120.000    3.000
 DZ1      BRAF   CAQ    CAK     120.000    3.000
 DZ1      CAS    CAQ    CAK     120.000    3.000
 DZ1      CAQ    CAS    OAD     120.000    3.000
 DZ1      CAQ    CAS    CAP     120.000    3.000
 DZ1      OAD    CAS    CAP     120.000    3.000
 DZ1      CAS    OAD    HOAD    109.470    3.000
 DZ1      CAS    CAP    BRAE    120.000    3.000
 DZ1      CAS    CAP    CAJ     120.000    3.000
 DZ1      BRAE   CAP    CAJ     120.000    3.000
 DZ1      CAP    CAJ    HAJ     120.000    3.000
 DZ1      CAP    CAJ    CAR     120.000    3.000
 DZ1      HAJ    CAJ    CAR     120.000    3.000
 DZ1      CAQ    CAK    HAK     120.000    3.000
 DZ1      CAQ    CAK    CAR     120.000    3.000
 DZ1      HAK    CAK    CAR     120.000    3.000
 DZ1      CAK    CAR    NAL     120.000    3.000
 DZ1      CAK    CAR    CAJ     120.000    3.000
 DZ1      NAL    CAR    CAJ     120.000    3.000
 DZ1      CAR    NAL    HNAL    120.000    3.000
 DZ1      CAR    NAL    CAM     120.000    3.000
 DZ1      HNAL   NAL    CAM     120.000    3.000
 DZ1      NAL    CAM    OAC     123.000    3.000
 DZ1      NAL    CAM    CAT     120.000    3.000
 DZ1      OAC    CAM    CAT     120.500    3.000
 DZ1      CAM    CAT    CAN     120.000    3.000
 DZ1      CAM    CAT    CAO     120.000    3.000
 DZ1      CAN    CAT    CAO     120.000    3.000
 DZ1      CAT    CAN    CAA     120.000    3.000
 DZ1      CAT    CAN    CAH     120.000    3.000
 DZ1      CAA    CAN    CAH     120.000    3.000
 DZ1      CAN    CAA    HAAB    109.470    3.000
 DZ1      CAN    CAA    HAAA    109.470    3.000
 DZ1      CAN    CAA    HAA     109.470    3.000
 DZ1      HAAB   CAA    HAAA    109.470    3.000
 DZ1      HAAB   CAA    HAA     109.470    3.000
 DZ1      HAAA   CAA    HAA     109.470    3.000
 DZ1      CAT    CAO    CAB     120.000    3.000
 DZ1      CAT    CAO    CAI     120.000    3.000
 DZ1      CAB    CAO    CAI     120.000    3.000
 DZ1      CAO    CAB    HABB    109.470    3.000
 DZ1      CAO    CAB    HABA    109.470    3.000
 DZ1      CAO    CAB    HAB     109.470    3.000
 DZ1      HABB   CAB    HABA    109.470    3.000
 DZ1      HABB   CAB    HAB     109.470    3.000
 DZ1      HABA   CAB    HAB     109.470    3.000
 DZ1      CAO    CAI    HAI     120.000    3.000
 DZ1      CAO    CAI    CAG     120.000    3.000
 DZ1      HAI    CAI    CAG     120.000    3.000
 DZ1      CAI    CAG    HAG     120.000    3.000
 DZ1      CAI    CAG    CAH     120.000    3.000
 DZ1      HAG    CAG    CAH     120.000    3.000
 DZ1      CAG    CAH    HAH     120.000    3.000
 DZ1      CAG    CAH    CAN     120.000    3.000
 DZ1      HAH    CAH    CAN     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
 DZ1      CONST_1  BRAF   CAQ    CAS    CAP      180.000    0.000   0
 DZ1      var_1    CAQ    CAS    OAD    HOAD     -90.016   20.000   1
 DZ1      CONST_2  CAQ    CAS    CAP    CAJ        0.000    0.000   0
 DZ1      CONST_3  CAS    CAP    CAJ    CAR        0.000    0.000   0
 DZ1      CONST_4  BRAF   CAQ    CAK    CAR      180.000    0.000   0
 DZ1      CONST_5  CAQ    CAK    CAR    NAL      180.000    0.000   0
 DZ1      CONST_6  CAK    CAR    CAJ    CAP        0.000    0.000   0
 DZ1      var_2    CAK    CAR    NAL    CAM      -33.472   20.000   1
 DZ1      CONST_7  CAR    NAL    CAM    CAT      180.000    0.000   0
 DZ1      var_3    NAL    CAM    CAT    CAO       90.191   20.000   1
 DZ1      CONST_8  CAM    CAT    CAN    CAA        0.000    0.000   0
 DZ1      CONST_9  CAT    CAN    CAH    CAG        0.000    0.000   0
 DZ1      var_4    CAT    CAN    CAA    HAA      -90.285   20.000   1
 DZ1      CONST_10 CAM    CAT    CAO    CAI      180.000    0.000   0
 DZ1      var_5    CAT    CAO    CAB    HAB      -89.777   20.000   1
 DZ1      CONST_11 CAT    CAO    CAI    CAG        0.000    0.000   0
 DZ1      CONST_12 CAO    CAI    CAG    CAH        0.000    0.000   0
 DZ1      CONST_13 CAI    CAG    CAH    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
 DZ1      plan-1    CAN       0.020
 DZ1      plan-1    CAA       0.020
 DZ1      plan-1    CAH       0.020
 DZ1      plan-1    CAT       0.020
 DZ1      plan-1    CAG       0.020
 DZ1      plan-1    CAI       0.020
 DZ1      plan-1    CAO       0.020
 DZ1      plan-1    HAH       0.020
 DZ1      plan-1    HAG       0.020
 DZ1      plan-1    HAI       0.020
 DZ1      plan-1    CAB       0.020
 DZ1      plan-1    CAM       0.020
 DZ1      plan-2    CAM       0.020
 DZ1      plan-2    CAT       0.020
 DZ1      plan-2    OAC       0.020
 DZ1      plan-2    NAL       0.020
 DZ1      plan-2    HNAL      0.020
 DZ1      plan-3    NAL       0.020
 DZ1      plan-3    CAM       0.020
 DZ1      plan-3    CAR       0.020
 DZ1      plan-3    HNAL      0.020
 DZ1      plan-4    CAR       0.020
 DZ1      plan-4    NAL       0.020
 DZ1      plan-4    CAJ       0.020
 DZ1      plan-4    CAK       0.020
 DZ1      plan-4    CAP       0.020
 DZ1      plan-4    CAS       0.020
 DZ1      plan-4    CAQ       0.020
 DZ1      plan-4    HAJ       0.020
 DZ1      plan-4    BRAE      0.020
 DZ1      plan-4    OAD       0.020
 DZ1      plan-4    BRAF      0.020
 DZ1      plan-4    HAK       0.020
 DZ1      plan-4    HNAL      0.020
# ------------------------------------------------------
