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
2BE      2BE '4-chloro-N'-[(1E)-(3,5-dibromo-2,4-d' non-polymer        31  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BE
#
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
 2BE           BRAF   BR   BR        0.000      0.000    0.000    0.000
 2BE           CAV    C    CR6       0.000     -1.425    1.242   -0.001
 2BE           CAQ    C    CR6       0.000     -1.158    2.605   -0.002
 2BE           OAB    O    OH1       0.000      0.129    3.042   -0.002
 2BE           HOAB   H    H         0.000      0.433    3.146    0.910
 2BE           CAS    C    CR6       0.000     -2.201    3.523   -0.002
 2BE           BRAE   BR   BR        0.000     -1.826    5.376   -0.003
 2BE           CAL    C    CR16      0.000     -3.510    3.087   -0.002
 2BE           HAL    H    H         0.000     -4.321    3.806   -0.003
 2BE           CAR    C    CR6       0.000     -2.735    0.793    0.006
 2BE           OAC    O    OH1       0.000     -2.998   -0.539    0.012
 2BE           HOAC   H    H         0.000     -3.058   -0.860   -0.898
 2BE           CAU    C    CR6       0.000     -3.789    1.719   -0.002
 2BE           CAG    C    C1        0.000     -5.185    1.248   -0.001
 2BE           HAG    H    H         0.000     -5.993    1.960   -0.001
 2BE           NAM    N    N         0.000     -5.442   -0.024    0.000
 2BE           NAN    N    NH1       0.000     -6.769   -0.472    0.000
 2BE           HNAN   H    H         0.000     -7.527    0.196   -0.002
 2BE           CAO    C    C         0.000     -7.036   -1.793    0.001
 2BE           OAA    O    O         0.000     -6.123   -2.597    0.002
 2BE           CAT    C    CR6       0.000     -8.436   -2.264    0.001
 2BE           CAJ    C    CR16      0.000     -8.715   -3.632    0.002
 2BE           HAJ    H    H         0.000     -7.905   -4.351    0.002
 2BE           CAK    C    CR16      0.000     -9.485   -1.343    0.000
 2BE           HAK    H    H         0.000     -9.275   -0.281   -0.001
 2BE           CAI    C    CR16      0.000    -10.790   -1.789    0.000
 2BE           HAI    H    H         0.000    -11.605   -1.076   -0.001
 2BE           CAP    C    CR6       0.000    -11.061   -3.148    0.001
 2BE           CLAD   CL   CL        0.000    -12.706   -3.702    0.001
 2BE           CAH    C    CR16      0.000    -10.024   -4.066    0.003
 2BE           HAH    H    H         0.000    -10.241   -5.127    0.005
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
 2BE      BRAF   n/a    CAV    START
 2BE      CAV    BRAF   CAR    .
 2BE      CAQ    CAV    CAS    .
 2BE      OAB    CAQ    HOAB   .
 2BE      HOAB   OAB    .      .
 2BE      CAS    CAQ    CAL    .
 2BE      BRAE   CAS    .      .
 2BE      CAL    CAS    HAL    .
 2BE      HAL    CAL    .      .
 2BE      CAR    CAV    CAU    .
 2BE      OAC    CAR    HOAC   .
 2BE      HOAC   OAC    .      .
 2BE      CAU    CAR    CAG    .
 2BE      CAG    CAU    NAM    .
 2BE      HAG    CAG    .      .
 2BE      NAM    CAG    NAN    .
 2BE      NAN    NAM    CAO    .
 2BE      HNAN   NAN    .      .
 2BE      CAO    NAN    CAT    .
 2BE      OAA    CAO    .      .
 2BE      CAT    CAO    CAK    .
 2BE      CAJ    CAT    HAJ    .
 2BE      HAJ    CAJ    .      .
 2BE      CAK    CAT    CAI    .
 2BE      HAK    CAK    .      .
 2BE      CAI    CAK    CAP    .
 2BE      HAI    CAI    .      .
 2BE      CAP    CAI    CAH    .
 2BE      CLAD   CAP    .      .
 2BE      CAH    CAP    HAH    .
 2BE      HAH    CAH    .      END
 2BE      CAJ    CAH    .    ADD
 2BE      CAU    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
 2BE      CAJ    CAH       double      1.390    0.020
 2BE      CAJ    CAT       single      1.390    0.020
 2BE      CAH    CAP       single      1.390    0.020
 2BE      CLAD   CAP       single      1.795    0.020
 2BE      CAP    CAI       double      1.390    0.020
 2BE      CAI    CAK       single      1.390    0.020
 2BE      CAK    CAT       double      1.390    0.020
 2BE      CAT    CAO       single      1.500    0.020
 2BE      OAA    CAO       double      1.220    0.020
 2BE      CAO    NAN       single      1.330    0.020
 2BE      NAN    NAM       single      1.320    0.020
 2BE      NAM    CAG       double      1.260    0.020
 2BE      CAG    CAU       single      1.480    0.020
 2BE      CAU    CAL       double      1.390    0.020
 2BE      CAU    CAR       single      1.487    0.020
 2BE      CAL    CAS       single      1.390    0.020
 2BE      BRAE   CAS       single      1.890    0.020
 2BE      CAS    CAQ       double      1.487    0.020
 2BE      OAB    CAQ       single      1.362    0.020
 2BE      CAQ    CAV       single      1.487    0.020
 2BE      CAV    BRAF      single      1.890    0.020
 2BE      CAR    CAV       double      1.487    0.020
 2BE      OAC    CAR       single      1.362    0.020
 2BE      HAJ    CAJ       single      1.083    0.020
 2BE      HAH    CAH       single      1.083    0.020
 2BE      HAI    CAI       single      1.083    0.020
 2BE      HAK    CAK       single      1.083    0.020
 2BE      HNAN   NAN       single      1.010    0.020
 2BE      HAG    CAG       single      1.077    0.020
 2BE      HAL    CAL       single      1.083    0.020
 2BE      HOAB   OAB       single      0.967    0.020
 2BE      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
 2BE      BRAF   CAV    CAQ     120.000    3.000
 2BE      BRAF   CAV    CAR     120.000    3.000
 2BE      CAQ    CAV    CAR     120.000    3.000
 2BE      CAV    CAQ    OAB     120.000    3.000
 2BE      CAV    CAQ    CAS     120.000    3.000
 2BE      OAB    CAQ    CAS     120.000    3.000
 2BE      CAQ    OAB    HOAB    109.470    3.000
 2BE      CAQ    CAS    BRAE    120.000    3.000
 2BE      CAQ    CAS    CAL     120.000    3.000
 2BE      BRAE   CAS    CAL     120.000    3.000
 2BE      CAS    CAL    HAL     120.000    3.000
 2BE      CAS    CAL    CAU     120.000    3.000
 2BE      HAL    CAL    CAU     120.000    3.000
 2BE      CAV    CAR    OAC     120.000    3.000
 2BE      CAV    CAR    CAU     120.000    3.000
 2BE      OAC    CAR    CAU     120.000    3.000
 2BE      CAR    OAC    HOAC    109.470    3.000
 2BE      CAR    CAU    CAG     120.000    3.000
 2BE      CAR    CAU    CAL     120.000    3.000
 2BE      CAG    CAU    CAL     120.000    3.000
 2BE      CAU    CAG    HAG     120.000    3.000
 2BE      CAU    CAG    NAM     120.000    3.000
 2BE      HAG    CAG    NAM     120.000    3.000
 2BE      CAG    NAM    NAN     120.000    3.000
 2BE      NAM    NAN    HNAN    120.000    3.000
 2BE      NAM    NAN    CAO     120.000    3.000
 2BE      HNAN   NAN    CAO     120.000    3.000
 2BE      NAN    CAO    OAA     123.000    3.000
 2BE      NAN    CAO    CAT     120.000    3.000
 2BE      OAA    CAO    CAT     120.500    3.000
 2BE      CAO    CAT    CAJ     120.000    3.000
 2BE      CAO    CAT    CAK     120.000    3.000
 2BE      CAJ    CAT    CAK     120.000    3.000
 2BE      CAT    CAJ    HAJ     120.000    3.000
 2BE      CAT    CAJ    CAH     120.000    3.000
 2BE      HAJ    CAJ    CAH     120.000    3.000
 2BE      CAT    CAK    HAK     120.000    3.000
 2BE      CAT    CAK    CAI     120.000    3.000
 2BE      HAK    CAK    CAI     120.000    3.000
 2BE      CAK    CAI    HAI     120.000    3.000
 2BE      CAK    CAI    CAP     120.000    3.000
 2BE      HAI    CAI    CAP     120.000    3.000
 2BE      CAI    CAP    CLAD    120.000    3.000
 2BE      CAI    CAP    CAH     120.000    3.000
 2BE      CLAD   CAP    CAH     120.000    3.000
 2BE      CAP    CAH    HAH     120.000    3.000
 2BE      CAP    CAH    CAJ     120.000    3.000
 2BE      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
 2BE      CONST_1  BRAF   CAV    CAQ    CAS      180.000    0.000   0
 2BE      var_1    CAV    CAQ    OAB    HOAB     -90.000   20.000   1
 2BE      CONST_2  CAV    CAQ    CAS    CAL        0.000    0.000   0
 2BE      CONST_3  CAQ    CAS    CAL    CAU        0.000    0.000   0
 2BE      CONST_4  BRAF   CAV    CAR    CAU      180.000    0.000   0
 2BE      var_2    CAV    CAR    OAC    HOAC     -89.693   20.000   1
 2BE      CONST_5  CAV    CAR    CAU    CAG      180.000    0.000   0
 2BE      CONST_6  CAR    CAU    CAL    CAS        0.000    0.000   0
 2BE      var_3    CAR    CAU    CAG    NAM       -0.324   20.000   1
 2BE      CONST_7  CAU    CAG    NAM    NAN     -179.955    0.000   0
 2BE      var_4    CAG    NAM    NAN    CAO     -179.953   20.000   1
 2BE      CONST_8  NAM    NAN    CAO    CAT      180.000    0.000   0
 2BE      var_5    NAN    CAO    CAT    CAK       -0.051   20.000   1
 2BE      CONST_9  CAO    CAT    CAJ    CAH      180.000    0.000   0
 2BE      CONST_10 CAT    CAJ    CAH    CAP        0.000    0.000   0
 2BE      CONST_11 CAO    CAT    CAK    CAI      180.000    0.000   0
 2BE      CONST_12 CAT    CAK    CAI    CAP        0.000    0.000   0
 2BE      CONST_13 CAK    CAI    CAP    CAH        0.000    0.000   0
 2BE      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
 2BE      plan-1    CAJ       0.020
 2BE      plan-1    CAH       0.020
 2BE      plan-1    CAT       0.020
 2BE      plan-1    HAJ       0.020
 2BE      plan-1    CAP       0.020
 2BE      plan-1    CAI       0.020
 2BE      plan-1    CAK       0.020
 2BE      plan-1    HAH       0.020
 2BE      plan-1    CLAD      0.020
 2BE      plan-1    HAI       0.020
 2BE      plan-1    HAK       0.020
 2BE      plan-1    CAO       0.020
 2BE      plan-2    CAO       0.020
 2BE      plan-2    CAT       0.020
 2BE      plan-2    OAA       0.020
 2BE      plan-2    NAN       0.020
 2BE      plan-2    HNAN      0.020
 2BE      plan-3    NAN       0.020
 2BE      plan-3    CAO       0.020
 2BE      plan-3    NAM       0.020
 2BE      plan-3    HNAN      0.020
 2BE      plan-4    NAM       0.020
 2BE      plan-4    NAN       0.020
 2BE      plan-4    CAG       0.020
 2BE      plan-4    CAU       0.020
 2BE      plan-4    HAG       0.020
 2BE      plan-4    HNAN      0.020
 2BE      plan-5    CAU       0.020
 2BE      plan-5    CAG       0.020
 2BE      plan-5    CAL       0.020
 2BE      plan-5    CAR       0.020
 2BE      plan-5    CAS       0.020
 2BE      plan-5    CAQ       0.020
 2BE      plan-5    CAV       0.020
 2BE      plan-5    HAL       0.020
 2BE      plan-5    BRAE      0.020
 2BE      plan-5    OAB       0.020
 2BE      plan-5    BRAF      0.020
 2BE      plan-5    OAC       0.020
 2BE      plan-5    HAG       0.020
# ------------------------------------------------------
