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
3BE      3BE '3-bromo-N'-[(1E)-(3,5-dibromo-2,4-di' non-polymer        31  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3BE
#
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
 3BE           BRAF   BR   BR        0.000      0.000    0.000    0.000
 3BE           CAV    C    CR6       0.000     -1.220    1.444   -0.001
 3BE           CAR    C    CR6       0.000     -0.751    2.750   -0.002
 3BE           OAB    O    OH1       0.000      0.587    2.988   -0.002
 3BE           HOAB   H    H         0.000      0.904    3.044    0.910
 3BE           CAQ    C    CR6       0.000     -1.644    3.816   -0.002
 3BE           BRAE   BR   BR        0.000     -0.992    5.591   -0.002
 3BE           CAL    C    CR16      0.000     -3.002    3.583   -0.001
 3BE           HAL    H    H         0.000     -3.695    4.415    0.000
 3BE           CAS    C    CR6       0.000     -2.582    1.198    0.005
 3BE           OAC    O    OH1       0.000     -3.044   -0.080    0.010
 3BE           HOAC   H    H         0.000     -3.153   -0.387   -0.900
 3BE           CAT    C    CR6       0.000     -3.485    2.271   -0.001
 3BE           CAG    C    C1        0.000     -4.935    2.018   -0.001
 3BE           HAG    H    H         0.000     -5.626    2.844    0.000
 3BE           NAM    N    N         0.000     -5.382    0.799   -0.001
 3BE           NAN    N    NH1       0.000     -6.762    0.556    0.000
 3BE           HNAN   H    H         0.000     -7.410    1.331    0.001
 3BE           CAO    C    C         0.000     -7.225   -0.709    0.000
 3BE           OAA    O    O         0.000     -6.445   -1.641    0.000
 3BE           CAU    C    CR6       0.000     -8.681   -0.963    0.000
 3BE           CAK    C    CR16      0.000     -9.164   -2.273    0.000
 3BE           HAK    H    H         0.000     -8.472   -3.107   -0.001
 3BE           CAJ    C    CR16      0.000     -9.579    0.105    0.000
 3BE           HAJ    H    H         0.000     -9.211    1.123   -0.001
 3BE           CAH    C    CR16      0.000    -10.937   -0.139    0.002
 3BE           HAH    H    H         0.000    -11.634    0.690    0.004
 3BE           CAI    C    CR16      0.000    -11.410   -1.439    0.002
 3BE           HAI    H    H         0.000    -12.477   -1.625    0.002
 3BE           CAP    C    CR6       0.000    -10.524   -2.504    0.001
 3BE           BRAD   BR   BR        0.000    -11.182   -4.277    0.001
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
 3BE      BRAF   n/a    CAV    START
 3BE      CAV    BRAF   CAS    .
 3BE      CAR    CAV    CAQ    .
 3BE      OAB    CAR    HOAB   .
 3BE      HOAB   OAB    .      .
 3BE      CAQ    CAR    CAL    .
 3BE      BRAE   CAQ    .      .
 3BE      CAL    CAQ    HAL    .
 3BE      HAL    CAL    .      .
 3BE      CAS    CAV    CAT    .
 3BE      OAC    CAS    HOAC   .
 3BE      HOAC   OAC    .      .
 3BE      CAT    CAS    CAG    .
 3BE      CAG    CAT    NAM    .
 3BE      HAG    CAG    .      .
 3BE      NAM    CAG    NAN    .
 3BE      NAN    NAM    CAO    .
 3BE      HNAN   NAN    .      .
 3BE      CAO    NAN    CAU    .
 3BE      OAA    CAO    .      .
 3BE      CAU    CAO    CAJ    .
 3BE      CAK    CAU    HAK    .
 3BE      HAK    CAK    .      .
 3BE      CAJ    CAU    CAH    .
 3BE      HAJ    CAJ    .      .
 3BE      CAH    CAJ    CAI    .
 3BE      HAH    CAH    .      .
 3BE      CAI    CAH    CAP    .
 3BE      HAI    CAI    .      .
 3BE      CAP    CAI    BRAD   .
 3BE      BRAD   CAP    .      END
 3BE      CAK    CAP    .    ADD
 3BE      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
 3BE      CAK    CAP       double      1.390    0.020
 3BE      CAK    CAU       single      1.390    0.020
 3BE      BRAD   CAP       single      1.890    0.020
 3BE      CAP    CAI       single      1.390    0.020
 3BE      CAI    CAH       double      1.390    0.020
 3BE      CAH    CAJ       single      1.390    0.020
 3BE      CAJ    CAU       double      1.390    0.020
 3BE      CAU    CAO       single      1.500    0.020
 3BE      OAA    CAO       double      1.220    0.020
 3BE      CAO    NAN       single      1.330    0.020
 3BE      NAN    NAM       single      1.320    0.020
 3BE      NAM    CAG       double      1.260    0.020
 3BE      CAG    CAT       single      1.480    0.020
 3BE      CAT    CAL       double      1.390    0.020
 3BE      CAT    CAS       single      1.487    0.020
 3BE      CAL    CAQ       single      1.390    0.020
 3BE      BRAE   CAQ       single      1.890    0.020
 3BE      CAQ    CAR       double      1.487    0.020
 3BE      OAB    CAR       single      1.362    0.020
 3BE      CAR    CAV       single      1.487    0.020
 3BE      CAV    BRAF      single      1.890    0.020
 3BE      CAS    CAV       double      1.487    0.020
 3BE      OAC    CAS       single      1.362    0.020
 3BE      HAK    CAK       single      1.083    0.020
 3BE      HAI    CAI       single      1.083    0.020
 3BE      HAH    CAH       single      1.083    0.020
 3BE      HAJ    CAJ       single      1.083    0.020
 3BE      HNAN   NAN       single      1.010    0.020
 3BE      HAG    CAG       single      1.077    0.020
 3BE      HAL    CAL       single      1.083    0.020
 3BE      HOAB   OAB       single      0.967    0.020
 3BE      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
 3BE      BRAF   CAV    CAR     120.000    3.000
 3BE      BRAF   CAV    CAS     120.000    3.000
 3BE      CAR    CAV    CAS     120.000    3.000
 3BE      CAV    CAR    OAB     120.000    3.000
 3BE      CAV    CAR    CAQ     120.000    3.000
 3BE      OAB    CAR    CAQ     120.000    3.000
 3BE      CAR    OAB    HOAB    109.470    3.000
 3BE      CAR    CAQ    BRAE    120.000    3.000
 3BE      CAR    CAQ    CAL     120.000    3.000
 3BE      BRAE   CAQ    CAL     120.000    3.000
 3BE      CAQ    CAL    HAL     120.000    3.000
 3BE      CAQ    CAL    CAT     120.000    3.000
 3BE      HAL    CAL    CAT     120.000    3.000
 3BE      CAV    CAS    OAC     120.000    3.000
 3BE      CAV    CAS    CAT     120.000    3.000
 3BE      OAC    CAS    CAT     120.000    3.000
 3BE      CAS    OAC    HOAC    109.470    3.000
 3BE      CAS    CAT    CAG     120.000    3.000
 3BE      CAS    CAT    CAL     120.000    3.000
 3BE      CAG    CAT    CAL     120.000    3.000
 3BE      CAT    CAG    HAG     120.000    3.000
 3BE      CAT    CAG    NAM     120.000    3.000
 3BE      HAG    CAG    NAM     120.000    3.000
 3BE      CAG    NAM    NAN     120.000    3.000
 3BE      NAM    NAN    HNAN    120.000    3.000
 3BE      NAM    NAN    CAO     120.000    3.000
 3BE      HNAN   NAN    CAO     120.000    3.000
 3BE      NAN    CAO    OAA     123.000    3.000
 3BE      NAN    CAO    CAU     120.000    3.000
 3BE      OAA    CAO    CAU     120.500    3.000
 3BE      CAO    CAU    CAK     120.000    3.000
 3BE      CAO    CAU    CAJ     120.000    3.000
 3BE      CAK    CAU    CAJ     120.000    3.000
 3BE      CAU    CAK    HAK     120.000    3.000
 3BE      CAU    CAK    CAP     120.000    3.000
 3BE      HAK    CAK    CAP     120.000    3.000
 3BE      CAU    CAJ    HAJ     120.000    3.000
 3BE      CAU    CAJ    CAH     120.000    3.000
 3BE      HAJ    CAJ    CAH     120.000    3.000
 3BE      CAJ    CAH    HAH     120.000    3.000
 3BE      CAJ    CAH    CAI     120.000    3.000
 3BE      HAH    CAH    CAI     120.000    3.000
 3BE      CAH    CAI    HAI     120.000    3.000
 3BE      CAH    CAI    CAP     120.000    3.000
 3BE      HAI    CAI    CAP     120.000    3.000
 3BE      CAI    CAP    BRAD    120.000    3.000
 3BE      CAI    CAP    CAK     120.000    3.000
 3BE      BRAD   CAP    CAK     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
 3BE      CONST_1  BRAF   CAV    CAR    CAQ      180.000    0.000   0
 3BE      var_1    CAV    CAR    OAB    HOAB     -89.937   20.000   1
 3BE      CONST_2  CAV    CAR    CAQ    CAL        0.000    0.000   0
 3BE      CONST_3  CAR    CAQ    CAL    CAT        0.000    0.000   0
 3BE      CONST_4  BRAF   CAV    CAS    CAT      180.000    0.000   0
 3BE      var_2    CAV    CAS    OAC    HOAC     -89.785   20.000   1
 3BE      CONST_5  CAV    CAS    CAT    CAG      180.000    0.000   0
 3BE      CONST_6  CAS    CAT    CAL    CAQ        0.000    0.000   0
 3BE      var_3    CAS    CAT    CAG    NAM       -0.329   20.000   1
 3BE      CONST_7  CAT    CAG    NAM    NAN      179.998    0.000   0
 3BE      var_4    CAG    NAM    NAN    CAO      180.000   20.000   1
 3BE      CONST_8  NAM    NAN    CAO    CAU      180.000    0.000   0
 3BE      var_5    NAN    CAO    CAU    CAJ        0.045   20.000   1
 3BE      CONST_9  CAO    CAU    CAK    CAP      180.000    0.000   0
 3BE      CONST_10 CAU    CAK    CAP    CAI        0.000    0.000   0
 3BE      CONST_11 CAO    CAU    CAJ    CAH      180.000    0.000   0
 3BE      CONST_12 CAU    CAJ    CAH    CAI        0.000    0.000   0
 3BE      CONST_13 CAJ    CAH    CAI    CAP        0.000    0.000   0
 3BE      CONST_14 CAH    CAI    CAP    BRAD     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
 3BE      plan-1    CAK       0.020
 3BE      plan-1    CAP       0.020
 3BE      plan-1    CAU       0.020
 3BE      plan-1    HAK       0.020
 3BE      plan-1    CAI       0.020
 3BE      plan-1    CAH       0.020
 3BE      plan-1    CAJ       0.020
 3BE      plan-1    BRAD      0.020
 3BE      plan-1    HAI       0.020
 3BE      plan-1    HAH       0.020
 3BE      plan-1    HAJ       0.020
 3BE      plan-1    CAO       0.020
 3BE      plan-2    CAO       0.020
 3BE      plan-2    CAU       0.020
 3BE      plan-2    OAA       0.020
 3BE      plan-2    NAN       0.020
 3BE      plan-2    HNAN      0.020
 3BE      plan-3    NAN       0.020
 3BE      plan-3    CAO       0.020
 3BE      plan-3    NAM       0.020
 3BE      plan-3    HNAN      0.020
 3BE      plan-4    NAM       0.020
 3BE      plan-4    NAN       0.020
 3BE      plan-4    CAG       0.020
 3BE      plan-4    CAT       0.020
 3BE      plan-4    HAG       0.020
 3BE      plan-4    HNAN      0.020
 3BE      plan-5    CAT       0.020
 3BE      plan-5    CAG       0.020
 3BE      plan-5    CAL       0.020
 3BE      plan-5    CAS       0.020
 3BE      plan-5    CAQ       0.020
 3BE      plan-5    CAR       0.020
 3BE      plan-5    CAV       0.020
 3BE      plan-5    HAL       0.020
 3BE      plan-5    BRAE      0.020
 3BE      plan-5    OAB       0.020
 3BE      plan-5    BRAF      0.020
 3BE      plan-5    OAC       0.020
 3BE      plan-5    HAG       0.020
# ------------------------------------------------------
