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
DZ2      DZ2 '2,5-dichloro-N-(3,5-dibromo-4-hydrox' non-polymer        27  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZ2
#
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
 DZ2           CLAD   CL   CL        0.000      0.000    0.000    0.000
 DZ2           CAO    C    CR6       0.000     -0.339   -1.492   -0.821
 DZ2           CAH    C    CR16      0.000      0.697   -2.270   -1.298
 DZ2           HAH    H    H         0.000      1.722   -1.952   -1.155
 DZ2           CAG    C    CR16      0.000      0.429   -3.456   -1.957
 DZ2           HAG    H    H         0.000      1.246   -4.060   -2.334
 DZ2           CAN    C    CR6       0.000     -0.879   -3.874   -2.138
 DZ2           CLAC   CL   CL        0.000     -1.204   -5.364   -2.968
 DZ2           CAI    C    CR16      0.000     -1.924   -3.108   -1.662
 DZ2           HAI    H    H         0.000     -2.946   -3.436   -1.805
 DZ2           CAT    C    CR6       0.000     -1.660   -1.910   -0.995
 DZ2           CAM    C    C         0.000     -2.773   -1.086   -0.482
 DZ2           OAA    O    O         0.000     -2.541   -0.043    0.098
 DZ2           NAL    N    NH1       0.000     -4.048   -1.490   -0.657
 DZ2           HNAL   H    H         0.000     -4.240   -2.392   -1.067
 DZ2           CAS    C    CR6       0.000     -5.105   -0.658   -0.270
 DZ2           CAJ    C    CR16      0.000     -4.976    0.721   -0.369
 DZ2           HAJ    H    H         0.000     -4.057    1.154   -0.744
 DZ2           CAK    C    CR16      0.000     -6.285   -1.212    0.209
 DZ2           HAK    H    H         0.000     -6.387   -2.287    0.284
 DZ2           CAR    C    CR6       0.000     -7.329   -0.391    0.591
 DZ2           BRAF   BR   BR        0.000     -8.934   -1.144    1.245
 DZ2           CAP    C    CR6       0.000     -7.198    0.987    0.493
 DZ2           OAB    O    OH1       0.000     -8.226    1.796    0.868
 DZ2           HOAB   H    H         0.000     -8.801    1.958    0.109
 DZ2           CAQ    C    CR6       0.000     -6.021    1.542    0.012
 DZ2           BRAE   BR   BR        0.000     -5.844    3.420   -0.121
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
 DZ2      CLAD   n/a    CAO    START
 DZ2      CAO    CLAD   CAT    .
 DZ2      CAH    CAO    CAG    .
 DZ2      HAH    CAH    .      .
 DZ2      CAG    CAH    CAN    .
 DZ2      HAG    CAG    .      .
 DZ2      CAN    CAG    CAI    .
 DZ2      CLAC   CAN    .      .
 DZ2      CAI    CAN    HAI    .
 DZ2      HAI    CAI    .      .
 DZ2      CAT    CAO    CAM    .
 DZ2      CAM    CAT    NAL    .
 DZ2      OAA    CAM    .      .
 DZ2      NAL    CAM    CAS    .
 DZ2      HNAL   NAL    .      .
 DZ2      CAS    NAL    CAK    .
 DZ2      CAJ    CAS    HAJ    .
 DZ2      HAJ    CAJ    .      .
 DZ2      CAK    CAS    CAR    .
 DZ2      HAK    CAK    .      .
 DZ2      CAR    CAK    CAP    .
 DZ2      BRAF   CAR    .      .
 DZ2      CAP    CAR    CAQ    .
 DZ2      OAB    CAP    HOAB   .
 DZ2      HOAB   OAB    .      .
 DZ2      CAQ    CAP    BRAE   .
 DZ2      BRAE   CAQ    .      END
 DZ2      CAJ    CAQ    .    ADD
 DZ2      CAT    CAI    .    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
 DZ2      CAJ    CAQ       double      1.390    0.020
 DZ2      CAJ    CAS       single      1.390    0.020
 DZ2      BRAE   CAQ       single      1.890    0.020
 DZ2      CAQ    CAP       single      1.487    0.020
 DZ2      OAB    CAP       single      1.362    0.020
 DZ2      CAP    CAR       double      1.487    0.020
 DZ2      BRAF   CAR       single      1.890    0.020
 DZ2      CAR    CAK       single      1.390    0.020
 DZ2      CAK    CAS       double      1.390    0.020
 DZ2      CAS    NAL       single      1.350    0.020
 DZ2      NAL    CAM       single      1.330    0.020
 DZ2      OAA    CAM       double      1.220    0.020
 DZ2      CAM    CAT       single      1.500    0.020
 DZ2      CAT    CAI       double      1.390    0.020
 DZ2      CAT    CAO       single      1.487    0.020
 DZ2      CAI    CAN       single      1.390    0.020
 DZ2      CLAC   CAN       single      1.795    0.020
 DZ2      CAN    CAG       double      1.390    0.020
 DZ2      CAG    CAH       single      1.390    0.020
 DZ2      CAH    CAO       double      1.390    0.020
 DZ2      CAO    CLAD      single      1.795    0.020
 DZ2      HAJ    CAJ       single      1.083    0.020
 DZ2      HOAB   OAB       single      0.967    0.020
 DZ2      HAK    CAK       single      1.083    0.020
 DZ2      HNAL   NAL       single      1.010    0.020
 DZ2      HAI    CAI       single      1.083    0.020
 DZ2      HAG    CAG       single      1.083    0.020
 DZ2      HAH    CAH       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
 DZ2      CLAD   CAO    CAH     120.000    3.000
 DZ2      CLAD   CAO    CAT     120.000    3.000
 DZ2      CAH    CAO    CAT     120.000    3.000
 DZ2      CAO    CAH    HAH     120.000    3.000
 DZ2      CAO    CAH    CAG     120.000    3.000
 DZ2      HAH    CAH    CAG     120.000    3.000
 DZ2      CAH    CAG    HAG     120.000    3.000
 DZ2      CAH    CAG    CAN     120.000    3.000
 DZ2      HAG    CAG    CAN     120.000    3.000
 DZ2      CAG    CAN    CLAC    120.000    3.000
 DZ2      CAG    CAN    CAI     120.000    3.000
 DZ2      CLAC   CAN    CAI     120.000    3.000
 DZ2      CAN    CAI    HAI     120.000    3.000
 DZ2      CAN    CAI    CAT     120.000    3.000
 DZ2      HAI    CAI    CAT     120.000    3.000
 DZ2      CAO    CAT    CAM     120.000    3.000
 DZ2      CAO    CAT    CAI     120.000    3.000
 DZ2      CAM    CAT    CAI     120.000    3.000
 DZ2      CAT    CAM    OAA     120.500    3.000
 DZ2      CAT    CAM    NAL     120.000    3.000
 DZ2      OAA    CAM    NAL     123.000    3.000
 DZ2      CAM    NAL    HNAL    120.000    3.000
 DZ2      CAM    NAL    CAS     120.000    3.000
 DZ2      HNAL   NAL    CAS     120.000    3.000
 DZ2      NAL    CAS    CAJ     120.000    3.000
 DZ2      NAL    CAS    CAK     120.000    3.000
 DZ2      CAJ    CAS    CAK     120.000    3.000
 DZ2      CAS    CAJ    HAJ     120.000    3.000
 DZ2      CAS    CAJ    CAQ     120.000    3.000
 DZ2      HAJ    CAJ    CAQ     120.000    3.000
 DZ2      CAS    CAK    HAK     120.000    3.000
 DZ2      CAS    CAK    CAR     120.000    3.000
 DZ2      HAK    CAK    CAR     120.000    3.000
 DZ2      CAK    CAR    BRAF    120.000    3.000
 DZ2      CAK    CAR    CAP     120.000    3.000
 DZ2      BRAF   CAR    CAP     120.000    3.000
 DZ2      CAR    CAP    OAB     120.000    3.000
 DZ2      CAR    CAP    CAQ     120.000    3.000
 DZ2      OAB    CAP    CAQ     120.000    3.000
 DZ2      CAP    OAB    HOAB    109.470    3.000
 DZ2      CAP    CAQ    BRAE    120.000    3.000
 DZ2      CAP    CAQ    CAJ     120.000    3.000
 DZ2      BRAE   CAQ    CAJ     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
 DZ2      CONST_1  CLAD   CAO    CAH    CAG      180.000    0.000   0
 DZ2      CONST_2  CAO    CAH    CAG    CAN        0.000    0.000   0
 DZ2      CONST_3  CAH    CAG    CAN    CAI        0.000    0.000   0
 DZ2      CONST_4  CAG    CAN    CAI    CAT        0.000    0.000   0
 DZ2      CONST_5  CLAD   CAO    CAT    CAM        0.000    0.000   0
 DZ2      CONST_6  CAO    CAT    CAI    CAN        0.000    0.000   0
 DZ2      var_1    CAO    CAT    CAM    NAL      179.723   20.000   1
 DZ2      CONST_7  CAT    CAM    NAL    CAS      180.000    0.000   0
 DZ2      var_2    CAM    NAL    CAS    CAK     -146.817   20.000   1
 DZ2      CONST_8  NAL    CAS    CAJ    CAQ      180.000    0.000   0
 DZ2      CONST_9  CAS    CAJ    CAQ    CAP        0.000    0.000   0
 DZ2      CONST_10 NAL    CAS    CAK    CAR      180.000    0.000   0
 DZ2      CONST_11 CAS    CAK    CAR    CAP        0.000    0.000   0
 DZ2      CONST_12 CAK    CAR    CAP    CAQ        0.000    0.000   0
 DZ2      var_3    CAR    CAP    OAB    HOAB     -90.011   20.000   1
 DZ2      CONST_13 CAR    CAP    CAQ    BRAE     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
 DZ2      plan-1    CAJ       0.020
 DZ2      plan-1    CAQ       0.020
 DZ2      plan-1    CAS       0.020
 DZ2      plan-1    HAJ       0.020
 DZ2      plan-1    CAP       0.020
 DZ2      plan-1    CAR       0.020
 DZ2      plan-1    CAK       0.020
 DZ2      plan-1    BRAE      0.020
 DZ2      plan-1    OAB       0.020
 DZ2      plan-1    BRAF      0.020
 DZ2      plan-1    HAK       0.020
 DZ2      plan-1    NAL       0.020
 DZ2      plan-1    HNAL      0.020
 DZ2      plan-2    NAL       0.020
 DZ2      plan-2    CAS       0.020
 DZ2      plan-2    CAM       0.020
 DZ2      plan-2    HNAL      0.020
 DZ2      plan-3    CAM       0.020
 DZ2      plan-3    NAL       0.020
 DZ2      plan-3    OAA       0.020
 DZ2      plan-3    CAT       0.020
 DZ2      plan-3    HNAL      0.020
 DZ2      plan-4    CAT       0.020
 DZ2      plan-4    CAM       0.020
 DZ2      plan-4    CAI       0.020
 DZ2      plan-4    CAO       0.020
 DZ2      plan-4    CAN       0.020
 DZ2      plan-4    CAG       0.020
 DZ2      plan-4    CAH       0.020
 DZ2      plan-4    HAI       0.020
 DZ2      plan-4    CLAC      0.020
 DZ2      plan-4    HAG       0.020
 DZ2      plan-4    HAH       0.020
 DZ2      plan-4    CLAD      0.020
# ------------------------------------------------------
