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
2RB      2RB 'N'-[(1E)-(3,5-dibromo-2,4-dihydroxyp' non-polymer        35  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2RB
#
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
 2RB           BRAF   BR   BR        0.000      0.000    0.000    0.000
 2RB           CAW    C    CR6       0.000     -1.449    1.215   -0.003
 2RB           CAT    C    CR6       0.000     -1.208    2.582   -0.004
 2RB           OAC    O    OH1       0.000      0.070    3.044   -0.004
 2RB           HOAC   H    H         0.000      0.372    3.154    0.907
 2RB           CAQ    C    CR6       0.000     -2.269    3.480   -0.005
 2RB           BRAE   BR   BR        0.000     -1.929    5.340   -0.005
 2RB           CAL    C    CR16      0.000     -3.568    3.019   -0.004
 2RB           HAL    H    H         0.000     -4.392    3.722   -0.004
 2RB           CAU    C    CR6       0.000     -2.749    0.740    0.003
 2RB           OAD    O    OH1       0.000     -2.987   -0.597    0.010
 2RB           HOAD   H    H         0.000     -3.042   -0.918   -0.901
 2RB           CAS    C    CR6       0.000     -3.821    1.645   -0.002
 2RB           CAG    C    C1        0.000     -5.207    1.148   -0.002
 2RB           HAG    H    H         0.000     -6.029    1.845   -0.003
 2RB           NAM    N    N         0.000     -5.440   -0.130   -0.001
 2RB           NAN    N    NH1       0.000     -6.759   -0.602    0.000
 2RB           HNAN   H    H         0.000     -7.529    0.051    0.000
 2RB           CAP    C    C         0.000     -6.999   -1.928    0.002
 2RB           OAB    O    O         0.000     -6.072   -2.714    0.001
 2RB           CAV    C    CR6       0.000     -8.389   -2.425    0.003
 2RB           CAK    C    CR16      0.000     -8.640   -3.800    0.004
 2RB           HAK    H    H         0.000     -7.816   -4.502    0.004
 2RB           CAI    C    CR16      0.000     -9.939   -4.260    0.005
 2RB           HAI    H    H         0.000    -10.135   -5.325    0.006
 2RB           CAJ    C    CR16      0.000     -9.456   -1.523   -0.003
 2RB           HAJ    H    H         0.000     -9.266   -0.457   -0.009
 2RB           CAH    C    CR16      0.000    -10.751   -1.992   -0.001
 2RB           HAH    H    H         0.000    -11.579   -1.293   -0.005
 2RB           CAR    C    CR6       0.000    -10.997   -3.360    0.007
 2RB           OAO    O    O2        0.000    -12.275   -3.817    0.008
 2RB           CAA    C    CH3       0.000    -13.315   -2.837    0.009
 2RB           HAAB   H    H         0.000    -14.257   -3.321    0.011
 2RB           HAAA   H    H         0.000    -13.229   -2.230    0.873
 2RB           HAA    H    H         0.000    -13.231   -2.232   -0.856
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
 2RB      BRAF   n/a    CAW    START
 2RB      CAW    BRAF   CAU    .
 2RB      CAT    CAW    CAQ    .
 2RB      OAC    CAT    HOAC   .
 2RB      HOAC   OAC    .      .
 2RB      CAQ    CAT    CAL    .
 2RB      BRAE   CAQ    .      .
 2RB      CAL    CAQ    HAL    .
 2RB      HAL    CAL    .      .
 2RB      CAU    CAW    CAS    .
 2RB      OAD    CAU    HOAD   .
 2RB      HOAD   OAD    .      .
 2RB      CAS    CAU    CAG    .
 2RB      CAG    CAS    NAM    .
 2RB      HAG    CAG    .      .
 2RB      NAM    CAG    NAN    .
 2RB      NAN    NAM    CAP    .
 2RB      HNAN   NAN    .      .
 2RB      CAP    NAN    CAV    .
 2RB      OAB    CAP    .      .
 2RB      CAV    CAP    CAJ    .
 2RB      CAK    CAV    CAI    .
 2RB      HAK    CAK    .      .
 2RB      CAI    CAK    HAI    .
 2RB      HAI    CAI    .      .
 2RB      CAJ    CAV    CAH    .
 2RB      HAJ    CAJ    .      .
 2RB      CAH    CAJ    CAR    .
 2RB      HAH    CAH    .      .
 2RB      CAR    CAH    OAO    .
 2RB      OAO    CAR    CAA    .
 2RB      CAA    OAO    HAA    .
 2RB      HAAB   CAA    .      .
 2RB      HAAA   CAA    .      .
 2RB      HAA    CAA    .      END
 2RB      CAR    CAI    .    ADD
 2RB      CAS    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
 2RB      CAA    OAO       single      1.426    0.020
 2RB      OAO    CAR       single      1.370    0.020
 2RB      CAR    CAI       double      1.390    0.020
 2RB      CAR    CAH       single      1.390    0.020
 2RB      CAI    CAK       single      1.390    0.020
 2RB      CAK    CAV       double      1.390    0.020
 2RB      CAH    CAJ       double      1.390    0.020
 2RB      CAJ    CAV       single      1.390    0.020
 2RB      CAV    CAP       single      1.500    0.020
 2RB      OAB    CAP       double      1.220    0.020
 2RB      CAP    NAN       single      1.330    0.020
 2RB      NAN    NAM       single      1.320    0.020
 2RB      NAM    CAG       double      1.260    0.020
 2RB      CAG    CAS       single      1.480    0.020
 2RB      CAS    CAL       double      1.390    0.020
 2RB      CAS    CAU       single      1.487    0.020
 2RB      CAL    CAQ       single      1.390    0.020
 2RB      BRAE   CAQ       single      1.890    0.020
 2RB      CAQ    CAT       double      1.487    0.020
 2RB      OAC    CAT       single      1.362    0.020
 2RB      CAT    CAW       single      1.487    0.020
 2RB      CAW    BRAF      single      1.890    0.020
 2RB      CAU    CAW       double      1.487    0.020
 2RB      OAD    CAU       single      1.362    0.020
 2RB      HAA    CAA       single      1.059    0.020
 2RB      HAAA   CAA       single      1.059    0.020
 2RB      HAAB   CAA       single      1.059    0.020
 2RB      HAI    CAI       single      1.083    0.020
 2RB      HAK    CAK       single      1.083    0.020
 2RB      HAH    CAH       single      1.083    0.020
 2RB      HAJ    CAJ       single      1.083    0.020
 2RB      HNAN   NAN       single      1.010    0.020
 2RB      HAG    CAG       single      1.077    0.020
 2RB      HAL    CAL       single      1.083    0.020
 2RB      HOAC   OAC       single      0.967    0.020
 2RB      HOAD   OAD       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
 2RB      BRAF   CAW    CAT     120.000    3.000
 2RB      BRAF   CAW    CAU     120.000    3.000
 2RB      CAT    CAW    CAU     120.000    3.000
 2RB      CAW    CAT    OAC     120.000    3.000
 2RB      CAW    CAT    CAQ     120.000    3.000
 2RB      OAC    CAT    CAQ     120.000    3.000
 2RB      CAT    OAC    HOAC    109.470    3.000
 2RB      CAT    CAQ    BRAE    120.000    3.000
 2RB      CAT    CAQ    CAL     120.000    3.000
 2RB      BRAE   CAQ    CAL     120.000    3.000
 2RB      CAQ    CAL    HAL     120.000    3.000
 2RB      CAQ    CAL    CAS     120.000    3.000
 2RB      HAL    CAL    CAS     120.000    3.000
 2RB      CAW    CAU    OAD     120.000    3.000
 2RB      CAW    CAU    CAS     120.000    3.000
 2RB      OAD    CAU    CAS     120.000    3.000
 2RB      CAU    OAD    HOAD    109.470    3.000
 2RB      CAU    CAS    CAG     120.000    3.000
 2RB      CAU    CAS    CAL     120.000    3.000
 2RB      CAG    CAS    CAL     120.000    3.000
 2RB      CAS    CAG    HAG     120.000    3.000
 2RB      CAS    CAG    NAM     120.000    3.000
 2RB      HAG    CAG    NAM     120.000    3.000
 2RB      CAG    NAM    NAN     120.000    3.000
 2RB      NAM    NAN    HNAN    120.000    3.000
 2RB      NAM    NAN    CAP     120.000    3.000
 2RB      HNAN   NAN    CAP     120.000    3.000
 2RB      NAN    CAP    OAB     123.000    3.000
 2RB      NAN    CAP    CAV     120.000    3.000
 2RB      OAB    CAP    CAV     120.500    3.000
 2RB      CAP    CAV    CAK     120.000    3.000
 2RB      CAP    CAV    CAJ     120.000    3.000
 2RB      CAK    CAV    CAJ     120.000    3.000
 2RB      CAV    CAK    HAK     120.000    3.000
 2RB      CAV    CAK    CAI     120.000    3.000
 2RB      HAK    CAK    CAI     120.000    3.000
 2RB      CAK    CAI    HAI     120.000    3.000
 2RB      CAK    CAI    CAR     120.000    3.000
 2RB      HAI    CAI    CAR     120.000    3.000
 2RB      CAV    CAJ    HAJ     120.000    3.000
 2RB      CAV    CAJ    CAH     120.000    3.000
 2RB      HAJ    CAJ    CAH     120.000    3.000
 2RB      CAJ    CAH    HAH     120.000    3.000
 2RB      CAJ    CAH    CAR     120.000    3.000
 2RB      HAH    CAH    CAR     120.000    3.000
 2RB      CAH    CAR    OAO     120.000    3.000
 2RB      CAH    CAR    CAI     120.000    3.000
 2RB      OAO    CAR    CAI     120.000    3.000
 2RB      CAR    OAO    CAA     120.000    3.000
 2RB      OAO    CAA    HAAB    109.470    3.000
 2RB      OAO    CAA    HAAA    109.470    3.000
 2RB      OAO    CAA    HAA     109.470    3.000
 2RB      HAAB   CAA    HAAA    109.470    3.000
 2RB      HAAB   CAA    HAA     109.470    3.000
 2RB      HAAA   CAA    HAA     109.470    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
 2RB      CONST_1  BRAF   CAW    CAT    CAQ      180.000    0.000   0
 2RB      var_1    CAW    CAT    OAC    HOAC     -89.967   20.000   1
 2RB      CONST_2  CAW    CAT    CAQ    CAL        0.000    0.000   0
 2RB      CONST_3  CAT    CAQ    CAL    CAS        0.000    0.000   0
 2RB      CONST_4  BRAF   CAW    CAU    CAS      180.000    0.000   0
 2RB      var_2    CAW    CAU    OAD    HOAD     -89.719   20.000   1
 2RB      CONST_5  CAW    CAU    CAS    CAG      180.000    0.000   0
 2RB      CONST_6  CAU    CAS    CAL    CAQ        0.000    0.000   0
 2RB      var_3    CAU    CAS    CAG    NAM       -0.232   20.000   1
 2RB      CONST_7  CAS    CAG    NAM    NAN      179.953    0.000   0
 2RB      var_4    CAG    NAM    NAN    CAP      179.998   20.000   1
 2RB      CONST_8  NAM    NAN    CAP    CAV      180.000    0.000   0
 2RB      var_5    NAN    CAP    CAV    CAJ        0.280   20.000   1
 2RB      CONST_9  CAP    CAV    CAK    CAI      180.000    0.000   0
 2RB      CONST_10 CAV    CAK    CAI    CAR        0.000    0.000   0
 2RB      CONST_11 CAP    CAV    CAJ    CAH      180.000    0.000   0
 2RB      CONST_12 CAV    CAJ    CAH    CAR        0.000    0.000   0
 2RB      CONST_13 CAJ    CAH    CAR    OAO      180.000    0.000   0
 2RB      CONST_14 CAH    CAR    CAI    CAK        0.000    0.000   0
 2RB      var_6    CAH    CAR    OAO    CAA       -0.332   20.000   1
 2RB      var_7    CAR    OAO    CAA    HAA       60.055   20.000   1
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
 2RB      plan-1    CAR       0.020
 2RB      plan-1    OAO       0.020
 2RB      plan-1    CAI       0.020
 2RB      plan-1    CAH       0.020
 2RB      plan-1    CAK       0.020
 2RB      plan-1    CAJ       0.020
 2RB      plan-1    CAV       0.020
 2RB      plan-1    HAI       0.020
 2RB      plan-1    HAK       0.020
 2RB      plan-1    HAH       0.020
 2RB      plan-1    HAJ       0.020
 2RB      plan-1    CAP       0.020
 2RB      plan-2    CAP       0.020
 2RB      plan-2    CAV       0.020
 2RB      plan-2    OAB       0.020
 2RB      plan-2    NAN       0.020
 2RB      plan-2    HNAN      0.020
 2RB      plan-3    NAN       0.020
 2RB      plan-3    CAP       0.020
 2RB      plan-3    NAM       0.020
 2RB      plan-3    HNAN      0.020
 2RB      plan-4    NAM       0.020
 2RB      plan-4    NAN       0.020
 2RB      plan-4    CAG       0.020
 2RB      plan-4    CAS       0.020
 2RB      plan-4    HAG       0.020
 2RB      plan-4    HNAN      0.020
 2RB      plan-5    CAS       0.020
 2RB      plan-5    CAG       0.020
 2RB      plan-5    CAL       0.020
 2RB      plan-5    CAU       0.020
 2RB      plan-5    CAQ       0.020
 2RB      plan-5    CAT       0.020
 2RB      plan-5    CAW       0.020
 2RB      plan-5    HAL       0.020
 2RB      plan-5    BRAE      0.020
 2RB      plan-5    OAC       0.020
 2RB      plan-5    BRAF      0.020
 2RB      plan-5    OAD       0.020
 2RB      plan-5    HAG       0.020
# ------------------------------------------------------
