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
2BC      2BC '"N'-[(1E)-(3,5-dibromo-2,4-dihydroxy' non-polymer        37  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BC
#
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
 2BC           BRAE   BR   BR        0.000      0.000    0.000    0.000
 2BC           CAW    C    CR6       0.000     -1.349    1.325   -0.002
 2BC           CAS    C    CR6       0.000     -1.002    2.668   -0.003
 2BC           OAB    O    OH1       0.000      0.309    3.029   -0.004
 2BC           HOAB   H    H         0.000      0.619    3.114    0.907
 2BC           CAR    C    CR6       0.000     -1.988    3.647   -0.003
 2BC           BRAD   BR   BR        0.000     -1.504    5.475   -0.004
 2BC           CAM    C    CR16      0.000     -3.320    3.289   -0.003
 2BC           HAM    H    H         0.000     -4.087    4.054   -0.004
 2BC           CAT    C    CR6       0.000     -2.682    0.954    0.004
 2BC           OAC    O    OH1       0.000     -3.024   -0.361    0.011
 2BC           HOAC   H    H         0.000     -3.104   -0.677   -0.899
 2BC           CAU    C    CR6       0.000     -3.680    1.939   -0.002
 2BC           CAF    C    C1        0.000     -5.101    1.553   -0.001
 2BC           HAF    H    H         0.000     -5.865    2.312    0.000
 2BC           NAO    N    N         0.000     -5.433    0.297   -0.001
 2BC           NAP    N    NH1       0.000     -6.785   -0.070    0.000
 2BC           HNAP   H    H         0.000     -7.501    0.641    0.000
 2BC           CAQ    C    C         0.000     -7.129   -1.374    0.001
 2BC           OAA    O    O         0.000     -6.266   -2.230    0.001
 2BC           CAV    C    CR6       0.000     -8.554   -1.761    0.001
 2BC           CAN    C    CR16      0.000     -8.902   -3.102    0.002
 2BC           HAN    H    H         0.000     -8.134   -3.866    0.003
 2BC           CAI    C    CR16      0.000     -9.549   -0.766    0.001
 2BC           HAI    H    H         0.000     -9.260    0.278    0.001
 2BC           CAL    C    CR16      0.000    -10.864   -1.097    0.001
 2BC           HAL    H    H         0.000    -11.618   -0.319    0.000
 2BC           CAX    C    CR66      0.000    -11.249   -2.450    0.002
 2BC           CAY    C    CR66      0.000    -10.257   -3.463    0.002
 2BC           CAJ    C    CR16      0.000    -12.606   -2.816    0.002
 2BC           HAJ    H    H         0.000    -13.375   -2.054    0.000
 2BC           CAG    C    CR16      0.000    -12.949   -4.134    0.004
 2BC           HAG    H    H         0.000    -13.996   -4.412    0.005
 2BC           CAH    C    CR16      0.000    -11.974   -5.130    0.005
 2BC           HAH    H    H         0.000    -12.274   -6.171    0.007
 2BC           CAK    C    CR16      0.000    -10.650   -4.814    0.004
 2BC           HAK    H    H         0.000     -9.903   -5.598    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
 2BC      BRAE   n/a    CAW    START
 2BC      CAW    BRAE   CAT    .
 2BC      CAS    CAW    CAR    .
 2BC      OAB    CAS    HOAB   .
 2BC      HOAB   OAB    .      .
 2BC      CAR    CAS    CAM    .
 2BC      BRAD   CAR    .      .
 2BC      CAM    CAR    HAM    .
 2BC      HAM    CAM    .      .
 2BC      CAT    CAW    CAU    .
 2BC      OAC    CAT    HOAC   .
 2BC      HOAC   OAC    .      .
 2BC      CAU    CAT    CAF    .
 2BC      CAF    CAU    NAO    .
 2BC      HAF    CAF    .      .
 2BC      NAO    CAF    NAP    .
 2BC      NAP    NAO    CAQ    .
 2BC      HNAP   NAP    .      .
 2BC      CAQ    NAP    CAV    .
 2BC      OAA    CAQ    .      .
 2BC      CAV    CAQ    CAI    .
 2BC      CAN    CAV    HAN    .
 2BC      HAN    CAN    .      .
 2BC      CAI    CAV    CAL    .
 2BC      HAI    CAI    .      .
 2BC      CAL    CAI    CAX    .
 2BC      HAL    CAL    .      .
 2BC      CAX    CAL    CAJ    .
 2BC      CAY    CAX    .      .
 2BC      CAJ    CAX    CAG    .
 2BC      HAJ    CAJ    .      .
 2BC      CAG    CAJ    CAH    .
 2BC      HAG    CAG    .      .
 2BC      CAH    CAG    CAK    .
 2BC      HAH    CAH    .      .
 2BC      CAK    CAH    HAK    .
 2BC      HAK    CAK    .      END
 2BC      CAN    CAY    .    ADD
 2BC      CAY    CAK    .    ADD
 2BC      CAU    CAM    .    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
 2BC      CAN    CAY       double      1.390    0.020
 2BC      CAN    CAV       single      1.390    0.020
 2BC      CAY    CAK       single      1.390    0.020
 2BC      CAY    CAX       single      1.490    0.020
 2BC      CAK    CAH       double      1.390    0.020
 2BC      CAH    CAG       single      1.390    0.020
 2BC      CAG    CAJ       double      1.390    0.020
 2BC      CAJ    CAX       single      1.390    0.020
 2BC      CAX    CAL       double      1.390    0.020
 2BC      CAL    CAI       single      1.390    0.020
 2BC      CAI    CAV       double      1.390    0.020
 2BC      CAV    CAQ       single      1.500    0.020
 2BC      OAA    CAQ       double      1.220    0.020
 2BC      CAQ    NAP       single      1.330    0.020
 2BC      NAP    NAO       single      1.320    0.020
 2BC      NAO    CAF       double      1.260    0.020
 2BC      CAF    CAU       single      1.480    0.020
 2BC      CAU    CAM       double      1.390    0.020
 2BC      CAU    CAT       single      1.487    0.020
 2BC      CAM    CAR       single      1.390    0.020
 2BC      BRAD   CAR       single      1.890    0.020
 2BC      CAR    CAS       double      1.487    0.020
 2BC      OAB    CAS       single      1.362    0.020
 2BC      CAS    CAW       single      1.487    0.020
 2BC      CAW    BRAE      single      1.890    0.020
 2BC      CAT    CAW       double      1.487    0.020
 2BC      OAC    CAT       single      1.362    0.020
 2BC      HAN    CAN       single      1.083    0.020
 2BC      HAK    CAK       single      1.083    0.020
 2BC      HAH    CAH       single      1.083    0.020
 2BC      HAG    CAG       single      1.083    0.020
 2BC      HAJ    CAJ       single      1.083    0.020
 2BC      HAL    CAL       single      1.083    0.020
 2BC      HAI    CAI       single      1.083    0.020
 2BC      HNAP   NAP       single      1.010    0.020
 2BC      HAF    CAF       single      1.077    0.020
 2BC      HAM    CAM       single      1.083    0.020
 2BC      HOAB   OAB       single      0.967    0.020
 2BC      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
 2BC      BRAE   CAW    CAS     120.000    3.000
 2BC      BRAE   CAW    CAT     120.000    3.000
 2BC      CAS    CAW    CAT     120.000    3.000
 2BC      CAW    CAS    OAB     120.000    3.000
 2BC      CAW    CAS    CAR     120.000    3.000
 2BC      OAB    CAS    CAR     120.000    3.000
 2BC      CAS    OAB    HOAB    109.470    3.000
 2BC      CAS    CAR    BRAD    120.000    3.000
 2BC      CAS    CAR    CAM     120.000    3.000
 2BC      BRAD   CAR    CAM     120.000    3.000
 2BC      CAR    CAM    HAM     120.000    3.000
 2BC      CAR    CAM    CAU     120.000    3.000
 2BC      HAM    CAM    CAU     120.000    3.000
 2BC      CAW    CAT    OAC     120.000    3.000
 2BC      CAW    CAT    CAU     120.000    3.000
 2BC      OAC    CAT    CAU     120.000    3.000
 2BC      CAT    OAC    HOAC    109.470    3.000
 2BC      CAT    CAU    CAF     120.000    3.000
 2BC      CAT    CAU    CAM     120.000    3.000
 2BC      CAF    CAU    CAM     120.000    3.000
 2BC      CAU    CAF    HAF     120.000    3.000
 2BC      CAU    CAF    NAO     120.000    3.000
 2BC      HAF    CAF    NAO     120.000    3.000
 2BC      CAF    NAO    NAP     120.000    3.000
 2BC      NAO    NAP    HNAP    120.000    3.000
 2BC      NAO    NAP    CAQ     120.000    3.000
 2BC      HNAP   NAP    CAQ     120.000    3.000
 2BC      NAP    CAQ    OAA     123.000    3.000
 2BC      NAP    CAQ    CAV     120.000    3.000
 2BC      OAA    CAQ    CAV     120.500    3.000
 2BC      CAQ    CAV    CAN     120.000    3.000
 2BC      CAQ    CAV    CAI     120.000    3.000
 2BC      CAN    CAV    CAI     120.000    3.000
 2BC      CAV    CAN    HAN     120.000    3.000
 2BC      CAV    CAN    CAY     120.000    3.000
 2BC      HAN    CAN    CAY     120.000    3.000
 2BC      CAV    CAI    HAI     120.000    3.000
 2BC      CAV    CAI    CAL     120.000    3.000
 2BC      HAI    CAI    CAL     120.000    3.000
 2BC      CAI    CAL    HAL     120.000    3.000
 2BC      CAI    CAL    CAX     120.000    3.000
 2BC      HAL    CAL    CAX     120.000    3.000
 2BC      CAL    CAX    CAY     120.000    3.000
 2BC      CAL    CAX    CAJ     120.000    3.000
 2BC      CAY    CAX    CAJ     120.000    3.000
 2BC      CAX    CAY    CAN     120.000    3.000
 2BC      CAX    CAY    CAK     120.000    3.000
 2BC      CAN    CAY    CAK     120.000    3.000
 2BC      CAX    CAJ    HAJ     120.000    3.000
 2BC      CAX    CAJ    CAG     120.000    3.000
 2BC      HAJ    CAJ    CAG     120.000    3.000
 2BC      CAJ    CAG    HAG     120.000    3.000
 2BC      CAJ    CAG    CAH     120.000    3.000
 2BC      HAG    CAG    CAH     120.000    3.000
 2BC      CAG    CAH    HAH     120.000    3.000
 2BC      CAG    CAH    CAK     120.000    3.000
 2BC      HAH    CAH    CAK     120.000    3.000
 2BC      CAH    CAK    HAK     120.000    3.000
 2BC      CAH    CAK    CAY     120.000    3.000
 2BC      HAK    CAK    CAY     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
 2BC      CONST_1  BRAE   CAW    CAS    CAR      180.000    0.000   0
 2BC      var_1    CAW    CAS    OAB    HOAB     -89.967   20.000   1
 2BC      CONST_2  CAW    CAS    CAR    CAM        0.000    0.000   0
 2BC      CONST_3  CAS    CAR    CAM    CAU        0.000    0.000   0
 2BC      CONST_4  BRAE   CAW    CAT    CAU      180.000    0.000   0
 2BC      var_2    CAW    CAT    OAC    HOAC     -89.712   20.000   1
 2BC      CONST_5  CAW    CAT    CAU    CAF      180.000    0.000   0
 2BC      CONST_6  CAT    CAU    CAM    CAR        0.000    0.000   0
 2BC      var_3    CAT    CAU    CAF    NAO       -0.329   20.000   1
 2BC      CONST_7  CAU    CAF    NAO    NAP      179.998    0.000   0
 2BC      var_4    CAF    NAO    NAP    CAQ     -179.951   20.000   1
 2BC      CONST_8  NAO    NAP    CAQ    CAV      180.000    0.000   0
 2BC      var_5    NAP    CAQ    CAV    CAI       -0.049   20.000   1
 2BC      CONST_9  CAQ    CAV    CAN    CAY      180.000    0.000   0
 2BC      CONST_10 CAV    CAN    CAY    CAX        0.000    0.000   0
 2BC      CONST_11 CAQ    CAV    CAI    CAL      180.000    0.000   0
 2BC      CONST_12 CAV    CAI    CAL    CAX        0.000    0.000   0
 2BC      CONST_13 CAI    CAL    CAX    CAJ      180.000    0.000   0
 2BC      CONST_14 CAL    CAX    CAY    CAN        0.000    0.000   0
 2BC      CONST_15 CAX    CAY    CAK    CAH        0.000    0.000   0
 2BC      CONST_16 CAL    CAX    CAJ    CAG      180.000    0.000   0
 2BC      CONST_17 CAX    CAJ    CAG    CAH        0.000    0.000   0
 2BC      CONST_18 CAJ    CAG    CAH    CAK        0.000    0.000   0
 2BC      CONST_19 CAG    CAH    CAK    CAY        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
 2BC      plan-1    CAN       0.020
 2BC      plan-1    CAY       0.020
 2BC      plan-1    CAV       0.020
 2BC      plan-1    HAN       0.020
 2BC      plan-1    CAL       0.020
 2BC      plan-1    CAI       0.020
 2BC      plan-1    CAK       0.020
 2BC      plan-1    CAX       0.020
 2BC      plan-1    CAH       0.020
 2BC      plan-1    CAG       0.020
 2BC      plan-1    CAJ       0.020
 2BC      plan-1    HAK       0.020
 2BC      plan-1    HAH       0.020
 2BC      plan-1    HAG       0.020
 2BC      plan-1    HAJ       0.020
 2BC      plan-1    HAL       0.020
 2BC      plan-1    HAI       0.020
 2BC      plan-1    CAQ       0.020
 2BC      plan-2    CAQ       0.020
 2BC      plan-2    CAV       0.020
 2BC      plan-2    OAA       0.020
 2BC      plan-2    NAP       0.020
 2BC      plan-2    HNAP      0.020
 2BC      plan-3    NAP       0.020
 2BC      plan-3    CAQ       0.020
 2BC      plan-3    NAO       0.020
 2BC      plan-3    HNAP      0.020
 2BC      plan-4    NAO       0.020
 2BC      plan-4    NAP       0.020
 2BC      plan-4    CAF       0.020
 2BC      plan-4    CAU       0.020
 2BC      plan-4    HAF       0.020
 2BC      plan-4    HNAP      0.020
 2BC      plan-5    CAU       0.020
 2BC      plan-5    CAF       0.020
 2BC      plan-5    CAM       0.020
 2BC      plan-5    CAT       0.020
 2BC      plan-5    CAR       0.020
 2BC      plan-5    CAS       0.020
 2BC      plan-5    CAW       0.020
 2BC      plan-5    HAM       0.020
 2BC      plan-5    BRAD      0.020
 2BC      plan-5    OAB       0.020
 2BC      plan-5    BRAE      0.020
 2BC      plan-5    OAC       0.020
 2BC      plan-5    HAF       0.020
# ------------------------------------------------------
