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
DZ3      DZ3 'N-(3,5-dibromo-4-hydroxyphenyl)-4-hy' non-polymer        34  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZ3
#
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
 DZ3           BRAG   BR   BR        0.000      0.000    0.000    0.000
 DZ3           CAQ    C    CR6       0.000     -1.745    0.705    0.175
 DZ3           CAT    C    CR6       0.000     -1.934    2.078    0.261
 DZ3           OAE    O    OH1       0.000     -0.863    2.915    0.221
 DZ3           HOAE   H    H         0.000     -0.538    3.065    1.119
 DZ3           CAP    C    CR6       0.000     -3.215    2.595    0.389
 DZ3           BRAF   BR   BR        0.000     -3.471    4.466    0.508
 DZ3           CAH    C    CR16      0.000     -4.304    1.745    0.432
 DZ3           HAH    H    H         0.000     -5.303    2.149    0.533
 DZ3           CAI    C    CR16      0.000     -2.833   -0.146    0.222
 DZ3           HAI    H    H         0.000     -2.686   -1.217    0.164
 DZ3           CAR    C    CR6       0.000     -4.115    0.373    0.345
 DZ3           NAL    N    NH1       0.000     -5.218   -0.490    0.388
 DZ3           HNAL   H    H         0.000     -5.138   -1.390    0.841
 DZ3           CAM    C    C         0.000     -6.385   -0.119   -0.174
 DZ3           OAC    O    O         0.000     -6.507    0.996   -0.644
 DZ3           CAU    C    CR6       0.000     -7.516   -1.066   -0.219
 DZ3           CAJ    C    CR16      0.000     -8.728   -0.684   -0.802
 DZ3           HAJ    H    H         0.000     -8.838    0.308   -1.221
 DZ3           CAK    C    CR16      0.000     -7.378   -2.348    0.320
 DZ3           HAK    H    H         0.000     -6.440   -2.649    0.769
 DZ3           CAO    C    CR6       0.000     -8.437   -3.227    0.281
 DZ3           CAB    C    CH3       0.000     -8.292   -4.608    0.866
 DZ3           HABB   H    H         0.000     -7.600   -4.581    1.668
 DZ3           HABA   H    H         0.000     -9.232   -4.942    1.222
 DZ3           HAB    H    H         0.000     -7.941   -5.273    0.120
 DZ3           CAS    C    CR6       0.000     -9.642   -2.843   -0.300
 DZ3           OAD    O    OH1       0.000    -10.682   -3.713   -0.337
 DZ3           HOAD   H    H         0.000    -10.639   -4.230   -1.152
 DZ3           CAN    C    CR6       0.000     -9.781   -1.570   -0.842
 DZ3           CAA    C    CH3       0.000    -11.087   -1.160   -1.470
 DZ3           HAAB   H    H         0.000    -11.883   -1.674   -0.997
 DZ3           HAAA   H    H         0.000    -11.222   -0.116   -1.353
 DZ3           HAA    H    H         0.000    -11.074   -1.401   -2.501
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
 DZ3      BRAG   n/a    CAQ    START
 DZ3      CAQ    BRAG   CAI    .
 DZ3      CAT    CAQ    CAP    .
 DZ3      OAE    CAT    HOAE   .
 DZ3      HOAE   OAE    .      .
 DZ3      CAP    CAT    CAH    .
 DZ3      BRAF   CAP    .      .
 DZ3      CAH    CAP    HAH    .
 DZ3      HAH    CAH    .      .
 DZ3      CAI    CAQ    CAR    .
 DZ3      HAI    CAI    .      .
 DZ3      CAR    CAI    NAL    .
 DZ3      NAL    CAR    CAM    .
 DZ3      HNAL   NAL    .      .
 DZ3      CAM    NAL    CAU    .
 DZ3      OAC    CAM    .      .
 DZ3      CAU    CAM    CAK    .
 DZ3      CAJ    CAU    HAJ    .
 DZ3      HAJ    CAJ    .      .
 DZ3      CAK    CAU    CAO    .
 DZ3      HAK    CAK    .      .
 DZ3      CAO    CAK    CAS    .
 DZ3      CAB    CAO    HAB    .
 DZ3      HABB   CAB    .      .
 DZ3      HABA   CAB    .      .
 DZ3      HAB    CAB    .      .
 DZ3      CAS    CAO    CAN    .
 DZ3      OAD    CAS    HOAD   .
 DZ3      HOAD   OAD    .      .
 DZ3      CAN    CAS    CAA    .
 DZ3      CAA    CAN    HAA    .
 DZ3      HAAB   CAA    .      .
 DZ3      HAAA   CAA    .      .
 DZ3      HAA    CAA    .      END
 DZ3      CAN    CAJ    .    ADD
 DZ3      CAR    CAH    .    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
 DZ3      CAA    CAN       single      1.506    0.020
 DZ3      CAN    CAJ       double      1.390    0.020
 DZ3      CAN    CAS       single      1.487    0.020
 DZ3      CAJ    CAU       single      1.390    0.020
 DZ3      OAD    CAS       single      1.362    0.020
 DZ3      CAS    CAO       double      1.487    0.020
 DZ3      CAB    CAO       single      1.506    0.020
 DZ3      CAO    CAK       single      1.390    0.020
 DZ3      CAK    CAU       double      1.390    0.020
 DZ3      CAU    CAM       single      1.500    0.020
 DZ3      OAC    CAM       double      1.220    0.020
 DZ3      CAM    NAL       single      1.330    0.020
 DZ3      NAL    CAR       single      1.350    0.020
 DZ3      CAR    CAH       double      1.390    0.020
 DZ3      CAR    CAI       single      1.390    0.020
 DZ3      CAH    CAP       single      1.390    0.020
 DZ3      BRAF   CAP       single      1.890    0.020
 DZ3      CAP    CAT       double      1.487    0.020
 DZ3      OAE    CAT       single      1.362    0.020
 DZ3      CAT    CAQ       single      1.487    0.020
 DZ3      CAQ    BRAG      single      1.890    0.020
 DZ3      CAI    CAQ       double      1.390    0.020
 DZ3      HAA    CAA       single      1.059    0.020
 DZ3      HAAA   CAA       single      1.059    0.020
 DZ3      HAAB   CAA       single      1.059    0.020
 DZ3      HAJ    CAJ       single      1.083    0.020
 DZ3      HOAD   OAD       single      0.967    0.020
 DZ3      HAB    CAB       single      1.059    0.020
 DZ3      HABA   CAB       single      1.059    0.020
 DZ3      HABB   CAB       single      1.059    0.020
 DZ3      HAK    CAK       single      1.083    0.020
 DZ3      HNAL   NAL       single      1.010    0.020
 DZ3      HAH    CAH       single      1.083    0.020
 DZ3      HOAE   OAE       single      0.967    0.020
 DZ3      HAI    CAI       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
 DZ3      BRAG   CAQ    CAT     120.000    3.000
 DZ3      BRAG   CAQ    CAI     120.000    3.000
 DZ3      CAT    CAQ    CAI     120.000    3.000
 DZ3      CAQ    CAT    OAE     120.000    3.000
 DZ3      CAQ    CAT    CAP     120.000    3.000
 DZ3      OAE    CAT    CAP     120.000    3.000
 DZ3      CAT    OAE    HOAE    109.470    3.000
 DZ3      CAT    CAP    BRAF    120.000    3.000
 DZ3      CAT    CAP    CAH     120.000    3.000
 DZ3      BRAF   CAP    CAH     120.000    3.000
 DZ3      CAP    CAH    HAH     120.000    3.000
 DZ3      CAP    CAH    CAR     120.000    3.000
 DZ3      HAH    CAH    CAR     120.000    3.000
 DZ3      CAQ    CAI    HAI     120.000    3.000
 DZ3      CAQ    CAI    CAR     120.000    3.000
 DZ3      HAI    CAI    CAR     120.000    3.000
 DZ3      CAI    CAR    NAL     120.000    3.000
 DZ3      CAI    CAR    CAH     120.000    3.000
 DZ3      NAL    CAR    CAH     120.000    3.000
 DZ3      CAR    NAL    HNAL    120.000    3.000
 DZ3      CAR    NAL    CAM     120.000    3.000
 DZ3      HNAL   NAL    CAM     120.000    3.000
 DZ3      NAL    CAM    OAC     123.000    3.000
 DZ3      NAL    CAM    CAU     120.000    3.000
 DZ3      OAC    CAM    CAU     120.500    3.000
 DZ3      CAM    CAU    CAJ     120.000    3.000
 DZ3      CAM    CAU    CAK     120.000    3.000
 DZ3      CAJ    CAU    CAK     120.000    3.000
 DZ3      CAU    CAJ    HAJ     120.000    3.000
 DZ3      CAU    CAJ    CAN     120.000    3.000
 DZ3      HAJ    CAJ    CAN     120.000    3.000
 DZ3      CAU    CAK    HAK     120.000    3.000
 DZ3      CAU    CAK    CAO     120.000    3.000
 DZ3      HAK    CAK    CAO     120.000    3.000
 DZ3      CAK    CAO    CAB     120.000    3.000
 DZ3      CAK    CAO    CAS     120.000    3.000
 DZ3      CAB    CAO    CAS     120.000    3.000
 DZ3      CAO    CAB    HABB    109.470    3.000
 DZ3      CAO    CAB    HABA    109.470    3.000
 DZ3      CAO    CAB    HAB     109.470    3.000
 DZ3      HABB   CAB    HABA    109.470    3.000
 DZ3      HABB   CAB    HAB     109.470    3.000
 DZ3      HABA   CAB    HAB     109.470    3.000
 DZ3      CAO    CAS    OAD     120.000    3.000
 DZ3      CAO    CAS    CAN     120.000    3.000
 DZ3      OAD    CAS    CAN     120.000    3.000
 DZ3      CAS    OAD    HOAD    109.470    3.000
 DZ3      CAS    CAN    CAA     120.000    3.000
 DZ3      CAS    CAN    CAJ     120.000    3.000
 DZ3      CAA    CAN    CAJ     120.000    3.000
 DZ3      CAN    CAA    HAAB    109.470    3.000
 DZ3      CAN    CAA    HAAA    109.470    3.000
 DZ3      CAN    CAA    HAA     109.470    3.000
 DZ3      HAAB   CAA    HAAA    109.470    3.000
 DZ3      HAAB   CAA    HAA     109.470    3.000
 DZ3      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
 DZ3      CONST_1  BRAG   CAQ    CAT    CAP      180.000    0.000   0
 DZ3      var_1    CAQ    CAT    OAE    HOAE     -89.909   20.000   1
 DZ3      CONST_2  CAQ    CAT    CAP    CAH        0.000    0.000   0
 DZ3      CONST_3  CAT    CAP    CAH    CAR        0.000    0.000   0
 DZ3      CONST_4  BRAG   CAQ    CAI    CAR      180.000    0.000   0
 DZ3      CONST_5  CAQ    CAI    CAR    NAL      180.000    0.000   0
 DZ3      CONST_6  CAI    CAR    CAH    CAP        0.000    0.000   0
 DZ3      var_2    CAI    CAR    NAL    CAM     -145.203   20.000   1
 DZ3      CONST_7  CAR    NAL    CAM    CAU      180.000    0.000   0
 DZ3      var_3    NAL    CAM    CAU    CAK       -0.023   20.000   1
 DZ3      CONST_8  CAM    CAU    CAJ    CAN      180.000    0.000   0
 DZ3      CONST_9  CAM    CAU    CAK    CAO      180.000    0.000   0
 DZ3      CONST_10 CAU    CAK    CAO    CAS        0.000    0.000   0
 DZ3      var_4    CAK    CAO    CAB    HAB      -89.982   20.000   1
 DZ3      CONST_11 CAK    CAO    CAS    CAN        0.000    0.000   0
 DZ3      var_5    CAO    CAS    OAD    HOAD     -89.986   20.000   1
 DZ3      CONST_12 CAO    CAS    CAN    CAA      180.000    0.000   0
 DZ3      CONST_13 CAS    CAN    CAJ    CAU        0.000    0.000   0
 DZ3      var_6    CAS    CAN    CAA    HAA      -90.287   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
 DZ3      plan-1    CAN       0.020
 DZ3      plan-1    CAA       0.020
 DZ3      plan-1    CAJ       0.020
 DZ3      plan-1    CAS       0.020
 DZ3      plan-1    CAO       0.020
 DZ3      plan-1    CAK       0.020
 DZ3      plan-1    CAU       0.020
 DZ3      plan-1    HAJ       0.020
 DZ3      plan-1    OAD       0.020
 DZ3      plan-1    CAB       0.020
 DZ3      plan-1    HAK       0.020
 DZ3      plan-1    CAM       0.020
 DZ3      plan-2    CAM       0.020
 DZ3      plan-2    CAU       0.020
 DZ3      plan-2    OAC       0.020
 DZ3      plan-2    NAL       0.020
 DZ3      plan-2    HNAL      0.020
 DZ3      plan-3    NAL       0.020
 DZ3      plan-3    CAM       0.020
 DZ3      plan-3    CAR       0.020
 DZ3      plan-3    HNAL      0.020
 DZ3      plan-4    CAR       0.020
 DZ3      plan-4    NAL       0.020
 DZ3      plan-4    CAH       0.020
 DZ3      plan-4    CAI       0.020
 DZ3      plan-4    CAP       0.020
 DZ3      plan-4    CAT       0.020
 DZ3      plan-4    CAQ       0.020
 DZ3      plan-4    HAH       0.020
 DZ3      plan-4    BRAF      0.020
 DZ3      plan-4    OAE       0.020
 DZ3      plan-4    BRAG      0.020
 DZ3      plan-4    HAI       0.020
 DZ3      plan-4    HNAL      0.020
# ------------------------------------------------------
