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
4BE      4BE '4-bromo-N'-[(1E)-(3,5-dibromo-2,4-di' non-polymer        31  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4BE
#
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
 4BE           BRAF   BR   BR        0.000      0.000    0.000    0.000
 4BE           CAV    C    CR6       0.000     -1.348    1.326   -0.002
 4BE           CAR    C    CR6       0.000     -1.000    2.669   -0.003
 4BE           OAB    O    OH1       0.000      0.310    3.029   -0.003
 4BE           HOAB   H    H         0.000      0.621    3.115    0.908
 4BE           CAQ    C    CR6       0.000     -1.986    3.649   -0.005
 4BE           BRAE   BR   BR        0.000     -1.500    5.476   -0.005
 4BE           CAL    C    CR16      0.000     -3.318    3.292   -0.005
 4BE           HAL    H    H         0.000     -4.084    4.057   -0.005
 4BE           CAS    C    CR6       0.000     -2.682    0.956    0.003
 4BE           OAC    O    OH1       0.000     -3.024   -0.359    0.010
 4BE           HOAC   H    H         0.000     -3.104   -0.674   -0.901
 4BE           CAT    C    CR6       0.000     -3.679    1.943   -0.004
 4BE           CAG    C    C1        0.000     -5.100    1.557   -0.002
 4BE           HAG    H    H         0.000     -5.864    2.317   -0.002
 4BE           NAM    N    N         0.000     -5.433    0.302   -0.002
 4BE           NAN    N    NH1       0.000     -6.785   -0.064   -0.001
 4BE           HNAN   H    H         0.000     -7.502    0.648   -0.001
 4BE           CAO    C    C         0.000     -7.131   -1.367    0.000
 4BE           OAA    O    O         0.000     -6.268   -2.225    0.000
 4BE           CAU    C    CR6       0.000     -8.556   -1.754    0.001
 4BE           CAJ    C    CR16      0.000     -8.917   -3.103    0.002
 4BE           HAJ    H    H         0.000     -8.151   -3.869    0.002
 4BE           CAK    C    CR16      0.000     -9.548   -0.772    0.000
 4BE           HAK    H    H         0.000     -9.275    0.276   -0.003
 4BE           CAI    C    CR16      0.000    -10.878   -1.139    0.002
 4BE           HAI    H    H         0.000    -11.648   -0.378    0.003
 4BE           CAP    C    CR6       0.000    -11.230   -2.478    0.003
 4BE           BRAD   BR   BR        0.000    -13.054   -2.973    0.004
 4BE           CAH    C    CR16      0.000    -10.249   -3.457    0.003
 4BE           HAH    H    H         0.000    -10.530   -4.503    0.004
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
 4BE      BRAF   n/a    CAV    START
 4BE      CAV    BRAF   CAS    .
 4BE      CAR    CAV    CAQ    .
 4BE      OAB    CAR    HOAB   .
 4BE      HOAB   OAB    .      .
 4BE      CAQ    CAR    CAL    .
 4BE      BRAE   CAQ    .      .
 4BE      CAL    CAQ    HAL    .
 4BE      HAL    CAL    .      .
 4BE      CAS    CAV    CAT    .
 4BE      OAC    CAS    HOAC   .
 4BE      HOAC   OAC    .      .
 4BE      CAT    CAS    CAG    .
 4BE      CAG    CAT    NAM    .
 4BE      HAG    CAG    .      .
 4BE      NAM    CAG    NAN    .
 4BE      NAN    NAM    CAO    .
 4BE      HNAN   NAN    .      .
 4BE      CAO    NAN    CAU    .
 4BE      OAA    CAO    .      .
 4BE      CAU    CAO    CAK    .
 4BE      CAJ    CAU    HAJ    .
 4BE      HAJ    CAJ    .      .
 4BE      CAK    CAU    CAI    .
 4BE      HAK    CAK    .      .
 4BE      CAI    CAK    CAP    .
 4BE      HAI    CAI    .      .
 4BE      CAP    CAI    CAH    .
 4BE      BRAD   CAP    .      .
 4BE      CAH    CAP    HAH    .
 4BE      HAH    CAH    .      END
 4BE      CAJ    CAH    .    ADD
 4BE      CAT    CAL    .    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
 4BE      CAJ    CAH       double      1.390    0.020
 4BE      CAJ    CAU       single      1.390    0.020
 4BE      CAH    CAP       single      1.390    0.020
 4BE      BRAD   CAP       single      1.890    0.020
 4BE      CAP    CAI       double      1.390    0.020
 4BE      CAI    CAK       single      1.390    0.020
 4BE      CAK    CAU       double      1.390    0.020
 4BE      CAU    CAO       single      1.500    0.020
 4BE      OAA    CAO       double      1.220    0.020
 4BE      CAO    NAN       single      1.330    0.020
 4BE      NAN    NAM       single      1.320    0.020
 4BE      NAM    CAG       double      1.260    0.020
 4BE      CAG    CAT       single      1.480    0.020
 4BE      CAT    CAL       double      1.390    0.020
 4BE      CAT    CAS       single      1.487    0.020
 4BE      CAL    CAQ       single      1.390    0.020
 4BE      BRAE   CAQ       single      1.890    0.020
 4BE      CAQ    CAR       double      1.487    0.020
 4BE      OAB    CAR       single      1.362    0.020
 4BE      CAR    CAV       single      1.487    0.020
 4BE      CAV    BRAF      single      1.890    0.020
 4BE      CAS    CAV       double      1.487    0.020
 4BE      OAC    CAS       single      1.362    0.020
 4BE      HAJ    CAJ       single      1.083    0.020
 4BE      HAH    CAH       single      1.083    0.020
 4BE      HAI    CAI       single      1.083    0.020
 4BE      HAK    CAK       single      1.083    0.020
 4BE      HNAN   NAN       single      1.010    0.020
 4BE      HAG    CAG       single      1.077    0.020
 4BE      HAL    CAL       single      1.083    0.020
 4BE      HOAB   OAB       single      0.967    0.020
 4BE      HOAC   OAC       single      0.967    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
 4BE      BRAF   CAV    CAR     120.000    3.000
 4BE      BRAF   CAV    CAS     120.000    3.000
 4BE      CAR    CAV    CAS     120.000    3.000
 4BE      CAV    CAR    OAB     120.000    3.000
 4BE      CAV    CAR    CAQ     120.000    3.000
 4BE      OAB    CAR    CAQ     120.000    3.000
 4BE      CAR    OAB    HOAB    109.470    3.000
 4BE      CAR    CAQ    BRAE    120.000    3.000
 4BE      CAR    CAQ    CAL     120.000    3.000
 4BE      BRAE   CAQ    CAL     120.000    3.000
 4BE      CAQ    CAL    HAL     120.000    3.000
 4BE      CAQ    CAL    CAT     120.000    3.000
 4BE      HAL    CAL    CAT     120.000    3.000
 4BE      CAV    CAS    OAC     120.000    3.000
 4BE      CAV    CAS    CAT     120.000    3.000
 4BE      OAC    CAS    CAT     120.000    3.000
 4BE      CAS    OAC    HOAC    109.470    3.000
 4BE      CAS    CAT    CAG     120.000    3.000
 4BE      CAS    CAT    CAL     120.000    3.000
 4BE      CAG    CAT    CAL     120.000    3.000
 4BE      CAT    CAG    HAG     120.000    3.000
 4BE      CAT    CAG    NAM     120.000    3.000
 4BE      HAG    CAG    NAM     120.000    3.000
 4BE      CAG    NAM    NAN     120.000    3.000
 4BE      NAM    NAN    HNAN    120.000    3.000
 4BE      NAM    NAN    CAO     120.000    3.000
 4BE      HNAN   NAN    CAO     120.000    3.000
 4BE      NAN    CAO    OAA     123.000    3.000
 4BE      NAN    CAO    CAU     120.000    3.000
 4BE      OAA    CAO    CAU     120.500    3.000
 4BE      CAO    CAU    CAJ     120.000    3.000
 4BE      CAO    CAU    CAK     120.000    3.000
 4BE      CAJ    CAU    CAK     120.000    3.000
 4BE      CAU    CAJ    HAJ     120.000    3.000
 4BE      CAU    CAJ    CAH     120.000    3.000
 4BE      HAJ    CAJ    CAH     120.000    3.000
 4BE      CAU    CAK    HAK     120.000    3.000
 4BE      CAU    CAK    CAI     120.000    3.000
 4BE      HAK    CAK    CAI     120.000    3.000
 4BE      CAK    CAI    HAI     120.000    3.000
 4BE      CAK    CAI    CAP     120.000    3.000
 4BE      HAI    CAI    CAP     120.000    3.000
 4BE      CAI    CAP    BRAD    120.000    3.000
 4BE      CAI    CAP    CAH     120.000    3.000
 4BE      BRAD   CAP    CAH     120.000    3.000
 4BE      CAP    CAH    HAH     120.000    3.000
 4BE      CAP    CAH    CAJ     120.000    3.000
 4BE      HAH    CAH    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
 4BE      CONST_1  BRAF   CAV    CAR    CAQ      180.000    0.000   0
 4BE      var_1    CAV    CAR    OAB    HOAB     -89.974   20.000   1
 4BE      CONST_2  CAV    CAR    CAQ    CAL        0.000    0.000   0
 4BE      CONST_3  CAR    CAQ    CAL    CAT        0.000    0.000   0
 4BE      CONST_4  BRAF   CAV    CAS    CAT      180.000    0.000   0
 4BE      var_2    CAV    CAS    OAC    HOAC     -89.770   20.000   1
 4BE      CONST_5  CAV    CAS    CAT    CAG      180.000    0.000   0
 4BE      CONST_6  CAS    CAT    CAL    CAQ        0.000    0.000   0
 4BE      var_3    CAS    CAT    CAG    NAM       -0.376   20.000   1
 4BE      CONST_7  CAT    CAG    NAM    NAN      179.998    0.000   0
 4BE      var_4    CAG    NAM    NAN    CAO     -179.951   20.000   1
 4BE      CONST_8  NAM    NAN    CAO    CAU      180.000    0.000   0
 4BE      var_5    NAN    CAO    CAU    CAK       -0.002   20.000   1
 4BE      CONST_9  CAO    CAU    CAJ    CAH      180.000    0.000   0
 4BE      CONST_10 CAU    CAJ    CAH    CAP        0.000    0.000   0
 4BE      CONST_11 CAO    CAU    CAK    CAI      180.000    0.000   0
 4BE      CONST_12 CAU    CAK    CAI    CAP        0.000    0.000   0
 4BE      CONST_13 CAK    CAI    CAP    CAH        0.000    0.000   0
 4BE      CONST_14 CAI    CAP    CAH    CAJ        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
 4BE      plan-1    CAJ       0.020
 4BE      plan-1    CAH       0.020
 4BE      plan-1    CAU       0.020
 4BE      plan-1    HAJ       0.020
 4BE      plan-1    CAP       0.020
 4BE      plan-1    CAI       0.020
 4BE      plan-1    CAK       0.020
 4BE      plan-1    HAH       0.020
 4BE      plan-1    BRAD      0.020
 4BE      plan-1    HAI       0.020
 4BE      plan-1    HAK       0.020
 4BE      plan-1    CAO       0.020
 4BE      plan-2    CAO       0.020
 4BE      plan-2    CAU       0.020
 4BE      plan-2    OAA       0.020
 4BE      plan-2    NAN       0.020
 4BE      plan-2    HNAN      0.020
 4BE      plan-3    NAN       0.020
 4BE      plan-3    CAO       0.020
 4BE      plan-3    NAM       0.020
 4BE      plan-3    HNAN      0.020
 4BE      plan-4    NAM       0.020
 4BE      plan-4    NAN       0.020
 4BE      plan-4    CAG       0.020
 4BE      plan-4    CAT       0.020
 4BE      plan-4    HAG       0.020
 4BE      plan-4    HNAN      0.020
 4BE      plan-5    CAT       0.020
 4BE      plan-5    CAG       0.020
 4BE      plan-5    CAL       0.020
 4BE      plan-5    CAS       0.020
 4BE      plan-5    CAQ       0.020
 4BE      plan-5    CAR       0.020
 4BE      plan-5    CAV       0.020
 4BE      plan-5    HAL       0.020
 4BE      plan-5    BRAE      0.020
 4BE      plan-5    OAB       0.020
 4BE      plan-5    BRAF      0.020
 4BE      plan-5    OAC       0.020
 4BE      plan-5    HAG       0.020
# ------------------------------------------------------
