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
BRQ      BRQ '{[4-AMINO-2-(3-CHLOROANILINO)-1,3-TH' non-polymer        35  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BRQ
#
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
 BRQ           F      F    F         0.000      0.000    0.000    0.000
 BRQ           CAQ    C    CR6       0.000     -1.058   -0.225   -0.790
 BRQ           CAG    C    CR16      0.000     -1.623   -1.499   -0.853
 BRQ           HAG    H    H         0.000     -1.206   -2.306   -0.263
 BRQ           CAJ    C    CR16      0.000     -2.724   -1.734   -1.676
 BRQ           HAJ    H    H         0.000     -3.163   -2.723   -1.724
 BRQ           CAH    C    CR16      0.000     -1.594    0.814   -1.550
 BRQ           HAH    H    H         0.000     -1.155    1.803   -1.501
 BRQ           CAK    C    CR16      0.000     -2.696    0.580   -2.372
 BRQ           HAK    H    H         0.000     -3.113    1.387   -2.962
 BRQ           CAU    C    CR6       0.000     -3.261   -0.694   -2.435
 BRQ           CAP    C    C         0.000     -4.410   -0.938   -3.293
 BRQ           OAB    O    O         0.000     -4.246   -1.294   -4.470
 BRQ           CAW    C    CR5       0.000     -5.816   -0.778   -2.815
 BRQ           SAO    S    S2        0.000     -6.041   -0.293   -1.214
 BRQ           CAR    C    CR5       0.000     -6.947   -0.967   -3.492
 BRQ           NAA    N    NH2       0.000     -7.068   -1.354   -4.782
 BRQ           H2     H    H         0.000     -7.603   -0.793   -5.428
 BRQ           H1     H    H         0.000     -6.624   -2.204   -5.097
 BRQ           NAM    N    NR15      1.000     -8.030   -0.710   -2.681
 BRQ           HAM    H    H         0.000     -9.011   -0.798   -3.015
 BRQ           CAV    C    CR5       0.000     -7.734   -0.344   -1.453
 BRQ           NAN    N    NH1       0.000     -8.628   -0.049   -0.514
 BRQ           HAN    H    H         0.000     -8.198    0.210    0.362
 BRQ           CAT    C    CR6       0.000    -10.091   -0.013   -0.453
 BRQ           CAL    C    CR16      0.000    -10.622    0.880    0.398
 BRQ           HAL    H    H         0.000    -10.006    1.534    1.002
 BRQ           CAI    C    CR16      0.000    -10.734   -0.878   -1.255
 BRQ           HAI    H    H         0.000    -10.203   -1.560   -1.907
 BRQ           CAE    C    CR16      0.000    -12.127   -0.843   -1.198
 BRQ           HAE    H    H         0.000    -12.711   -1.513   -1.818
 BRQ           CAF    C    CR16      0.000    -12.769    0.053   -0.343
 BRQ           HAF    H    H         0.000    -13.850    0.080   -0.299
 BRQ           CAS    C    CR6       0.000    -12.016    0.915    0.456
 BRQ           CL     CL   CL        0.000    -12.807    2.022    1.509
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
 BRQ      F      n/a    CAQ    START
 BRQ      CAQ    F      CAH    .
 BRQ      CAG    CAQ    CAJ    .
 BRQ      HAG    CAG    .      .
 BRQ      CAJ    CAG    HAJ    .
 BRQ      HAJ    CAJ    .      .
 BRQ      CAH    CAQ    CAK    .
 BRQ      HAH    CAH    .      .
 BRQ      CAK    CAH    CAU    .
 BRQ      HAK    CAK    .      .
 BRQ      CAU    CAK    CAP    .
 BRQ      CAP    CAU    CAW    .
 BRQ      OAB    CAP    .      .
 BRQ      CAW    CAP    CAR    .
 BRQ      SAO    CAW    .      .
 BRQ      CAR    CAW    NAM    .
 BRQ      NAA    CAR    H1     .
 BRQ      H2     NAA    .      .
 BRQ      H1     NAA    .      .
 BRQ      NAM    CAR    CAV    .
 BRQ      HAM    NAM    .      .
 BRQ      CAV    NAM    NAN    .
 BRQ      NAN    CAV    CAT    .
 BRQ      HAN    NAN    .      .
 BRQ      CAT    NAN    CAI    .
 BRQ      CAL    CAT    HAL    .
 BRQ      HAL    CAL    .      .
 BRQ      CAI    CAT    CAE    .
 BRQ      HAI    CAI    .      .
 BRQ      CAE    CAI    CAF    .
 BRQ      HAE    CAE    .      .
 BRQ      CAF    CAE    CAS    .
 BRQ      HAF    CAF    .      .
 BRQ      CAS    CAF    CL     .
 BRQ      CL     CAS    .      END
 BRQ      CAL    CAS    .    ADD
 BRQ      CAV    SAO    .    ADD
 BRQ      CAU    CAJ    .    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
 BRQ      CAL    CAS       single      1.390    0.020
 BRQ      CAL    CAT       double      1.390    0.020
 BRQ      HAL    CAL       single      1.083    0.020
 BRQ      CL     CAS       single      1.795    0.020
 BRQ      CAS    CAF       double      1.390    0.020
 BRQ      CAF    CAE       single      1.390    0.020
 BRQ      HAF    CAF       single      1.083    0.020
 BRQ      CAE    CAI       double      1.390    0.020
 BRQ      HAE    CAE       single      1.083    0.020
 BRQ      CAI    CAT       single      1.390    0.020
 BRQ      HAI    CAI       single      1.083    0.020
 BRQ      CAT    NAN       single      1.350    0.020
 BRQ      NAN    CAV       single      1.350    0.020
 BRQ      HAN    NAN       single      1.010    0.020
 BRQ      CAV    SAO       single      1.745    0.020
 BRQ      CAV    NAM       double      1.340    0.020
 BRQ      SAO    CAW       single      1.745    0.020
 BRQ      NAM    CAR       single      1.340    0.020
 BRQ      HAM    NAM       single      1.040    0.020
 BRQ      NAA    CAR       single      1.355    0.020
 BRQ      CAR    CAW       double      1.490    0.020
 BRQ      H1     NAA       single      1.010    0.020
 BRQ      H2     NAA       single      1.010    0.020
 BRQ      CAW    CAP       single      1.490    0.020
 BRQ      OAB    CAP       double      1.220    0.020
 BRQ      CAP    CAU       single      1.500    0.020
 BRQ      CAU    CAJ       single      1.390    0.020
 BRQ      CAU    CAK       double      1.390    0.020
 BRQ      CAJ    CAG       double      1.390    0.020
 BRQ      HAJ    CAJ       single      1.083    0.020
 BRQ      CAG    CAQ       single      1.390    0.020
 BRQ      HAG    CAG       single      1.083    0.020
 BRQ      CAQ    F         single      1.345    0.020
 BRQ      CAH    CAQ       double      1.390    0.020
 BRQ      CAK    CAH       single      1.390    0.020
 BRQ      HAH    CAH       single      1.083    0.020
 BRQ      HAK    CAK       single      1.083    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
 BRQ      F      CAQ    CAG     120.000    3.000
 BRQ      F      CAQ    CAH     120.000    3.000
 BRQ      CAG    CAQ    CAH     120.000    3.000
 BRQ      CAQ    CAG    HAG     120.000    3.000
 BRQ      CAQ    CAG    CAJ     120.000    3.000
 BRQ      HAG    CAG    CAJ     120.000    3.000
 BRQ      CAG    CAJ    HAJ     120.000    3.000
 BRQ      CAG    CAJ    CAU     120.000    3.000
 BRQ      HAJ    CAJ    CAU     120.000    3.000
 BRQ      CAQ    CAH    HAH     120.000    3.000
 BRQ      CAQ    CAH    CAK     120.000    3.000
 BRQ      HAH    CAH    CAK     120.000    3.000
 BRQ      CAH    CAK    HAK     120.000    3.000
 BRQ      CAH    CAK    CAU     120.000    3.000
 BRQ      HAK    CAK    CAU     120.000    3.000
 BRQ      CAK    CAU    CAP     120.000    3.000
 BRQ      CAK    CAU    CAJ     120.000    3.000
 BRQ      CAP    CAU    CAJ     120.000    3.000
 BRQ      CAU    CAP    OAB     120.500    3.000
 BRQ      CAU    CAP    CAW     120.000    3.000
 BRQ      OAB    CAP    CAW     120.500    3.000
 BRQ      CAP    CAW    SAO     108.000    3.000
 BRQ      CAP    CAW    CAR     117.000    3.000
 BRQ      SAO    CAW    CAR     108.000    3.000
 BRQ      CAW    SAO    CAV      89.472    3.000
 BRQ      CAW    CAR    NAA     108.000    3.000
 BRQ      CAW    CAR    NAM     108.000    3.000
 BRQ      NAA    CAR    NAM     108.000    3.000
 BRQ      CAR    NAA    H2      120.000    3.000
 BRQ      CAR    NAA    H1      120.000    3.000
 BRQ      H2     NAA    H1      120.000    3.000
 BRQ      CAR    NAM    HAM     126.000    3.000
 BRQ      CAR    NAM    CAV     108.000    3.000
 BRQ      HAM    NAM    CAV     126.000    3.000
 BRQ      NAM    CAV    NAN     108.000    3.000
 BRQ      NAM    CAV    SAO     108.000    3.000
 BRQ      NAN    CAV    SAO     108.000    3.000
 BRQ      CAV    NAN    HAN     120.000    3.000
 BRQ      CAV    NAN    CAT     120.000    3.000
 BRQ      HAN    NAN    CAT     120.000    3.000
 BRQ      NAN    CAT    CAL     120.000    3.000
 BRQ      NAN    CAT    CAI     120.000    3.000
 BRQ      CAL    CAT    CAI     120.000    3.000
 BRQ      CAT    CAL    HAL     120.000    3.000
 BRQ      CAT    CAL    CAS     120.000    3.000
 BRQ      HAL    CAL    CAS     120.000    3.000
 BRQ      CAT    CAI    HAI     120.000    3.000
 BRQ      CAT    CAI    CAE     120.000    3.000
 BRQ      HAI    CAI    CAE     120.000    3.000
 BRQ      CAI    CAE    HAE     120.000    3.000
 BRQ      CAI    CAE    CAF     120.000    3.000
 BRQ      HAE    CAE    CAF     120.000    3.000
 BRQ      CAE    CAF    HAF     120.000    3.000
 BRQ      CAE    CAF    CAS     120.000    3.000
 BRQ      HAF    CAF    CAS     120.000    3.000
 BRQ      CAF    CAS    CL      120.000    3.000
 BRQ      CAF    CAS    CAL     120.000    3.000
 BRQ      CL     CAS    CAL     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
 BRQ      CONST_1  F      CAQ    CAG    CAJ      180.000    0.000   0
 BRQ      CONST_2  CAQ    CAG    CAJ    CAU        0.000    0.000   0
 BRQ      CONST_3  F      CAQ    CAH    CAK      180.000    0.000   0
 BRQ      CONST_4  CAQ    CAH    CAK    CAU        0.000    0.000   0
 BRQ      CONST_5  CAH    CAK    CAU    CAP      180.000    0.000   0
 BRQ      CONST_6  CAK    CAU    CAJ    CAG        0.000    0.000   0
 BRQ      var_1    CAK    CAU    CAP    CAW      -90.038   20.000   1
 BRQ      var_2    CAU    CAP    CAW    CAR      179.993   20.000   1
 BRQ      CONST_7  CAP    CAW    SAO    CAV      180.000    0.000   0
 BRQ      CONST_8  CAP    CAW    CAR    NAM      180.000    0.000   0
 BRQ      CONST_9  CAW    CAR    NAA    H1        55.099    0.000   0
 BRQ      CONST_10 CAW    CAR    NAM    CAV        0.000    0.000   0
 BRQ      CONST_11 CAR    NAM    CAV    NAN      180.000    0.000   0
 BRQ      CONST_12 NAM    CAV    SAO    CAW        0.000    0.000   0
 BRQ      var_3    NAM    CAV    NAN    CAT        0.047   20.000   1
 BRQ      var_4    CAV    NAN    CAT    CAI       29.999   20.000   1
 BRQ      CONST_13 NAN    CAT    CAL    CAS      180.000    0.000   0
 BRQ      CONST_14 CAT    CAL    CAS    CAF        0.000    0.000   0
 BRQ      CONST_15 NAN    CAT    CAI    CAE      180.000    0.000   0
 BRQ      CONST_16 CAT    CAI    CAE    CAF        0.000    0.000   0
 BRQ      CONST_17 CAI    CAE    CAF    CAS        0.000    0.000   0
 BRQ      CONST_18 CAE    CAF    CAS    CL       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
 BRQ      plan-1    CAL       0.020
 BRQ      plan-1    CAS       0.020
 BRQ      plan-1    CAT       0.020
 BRQ      plan-1    HAL       0.020
 BRQ      plan-1    CAF       0.020
 BRQ      plan-1    CAE       0.020
 BRQ      plan-1    CAI       0.020
 BRQ      plan-1    CL        0.020
 BRQ      plan-1    HAF       0.020
 BRQ      plan-1    HAE       0.020
 BRQ      plan-1    HAI       0.020
 BRQ      plan-1    NAN       0.020
 BRQ      plan-1    HAN       0.020
 BRQ      plan-2    NAN       0.020
 BRQ      plan-2    CAT       0.020
 BRQ      plan-2    CAV       0.020
 BRQ      plan-2    HAN       0.020
 BRQ      plan-3    CAV       0.020
 BRQ      plan-3    NAN       0.020
 BRQ      plan-3    SAO       0.020
 BRQ      plan-3    NAM       0.020
 BRQ      plan-3    CAR       0.020
 BRQ      plan-3    CAW       0.020
 BRQ      plan-3    HAM       0.020
 BRQ      plan-3    NAA       0.020
 BRQ      plan-3    CAP       0.020
 BRQ      plan-3    HAN       0.020
 BRQ      plan-3    H2        0.020
 BRQ      plan-3    H1        0.020
 BRQ      plan-4    NAA       0.020
 BRQ      plan-4    CAR       0.020
 BRQ      plan-4    H1        0.020
 BRQ      plan-4    H2        0.020
 BRQ      plan-5    CAP       0.020
 BRQ      plan-5    CAW       0.020
 BRQ      plan-5    OAB       0.020
 BRQ      plan-5    CAU       0.020
 BRQ      plan-6    CAU       0.020
 BRQ      plan-6    CAP       0.020
 BRQ      plan-6    CAJ       0.020
 BRQ      plan-6    CAK       0.020
 BRQ      plan-6    CAG       0.020
 BRQ      plan-6    CAQ       0.020
 BRQ      plan-6    CAH       0.020
 BRQ      plan-6    HAJ       0.020
 BRQ      plan-6    HAG       0.020
 BRQ      plan-6    F         0.020
 BRQ      plan-6    HAH       0.020
 BRQ      plan-6    HAK       0.020
# ------------------------------------------------------
