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
BNT      BNT '2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZ' non-polymer        24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BNT
#
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
 BNT           BRAI   BR   BR        0.000      0.000    0.000    0.000
 BNT           CAJ    C    CR6       0.000     -1.890    0.051    0.001
 BNT           CAE    C    CR6       0.000     -2.593   -1.093    0.001
 BNT           CAD    C    CH1       0.000     -1.875   -2.418    0.001
 BNT           HAD    H    H         0.000     -0.790   -2.246    0.000
 BNT           CAC    C    CH3       0.000     -2.267   -3.209   -1.248
 BNT           HAC3   H    H         0.000     -1.997   -2.662   -2.114
 BNT           HAC2   H    H         0.000     -1.762   -4.141   -1.250
 BNT           HAC1   H    H         0.000     -3.313   -3.376   -1.248
 BNT           CAA    C    CH3       0.000     -2.265   -3.209    1.251
 BNT           HAA3   H    H         0.000     -3.311   -3.375    1.253
 BNT           HAA2   H    H         0.000     -1.760   -4.140    1.252
 BNT           HAA1   H    H         0.000     -1.994   -2.660    2.116
 BNT           CAK    C    CR6       0.000     -2.595    1.352    0.000
 BNT           OAN    O    O         0.000     -1.960    2.386   -0.001
 BNT           CAL    C    CR6       0.000     -4.070    1.391    0.000
 BNT           CAM    C    CH3       0.000     -4.787    2.716    0.000
 BNT           HAM3   H    H         0.000     -5.716    2.614    0.499
 BNT           HAM2   H    H         0.000     -4.195    3.438    0.499
 BNT           HAM1   H    H         0.000     -4.956    3.026   -0.998
 BNT           CAG    C    CR6       0.000     -4.772    0.248    0.001
 BNT           BRAH   BR   BR        0.000     -6.662    0.299    0.001
 BNT           CAF    C    CR6       0.000     -4.067   -1.053   -0.004
 BNT           OAB    O    O         0.000     -4.702   -2.088   -0.004
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
 BNT      BRAI   n/a    CAJ    START
 BNT      CAJ    BRAI   CAK    .
 BNT      CAE    CAJ    CAD    .
 BNT      CAD    CAE    CAA    .
 BNT      HAD    CAD    .      .
 BNT      CAC    CAD    HAC1   .
 BNT      HAC3   CAC    .      .
 BNT      HAC2   CAC    .      .
 BNT      HAC1   CAC    .      .
 BNT      CAA    CAD    HAA1   .
 BNT      HAA3   CAA    .      .
 BNT      HAA2   CAA    .      .
 BNT      HAA1   CAA    .      .
 BNT      CAK    CAJ    CAL    .
 BNT      OAN    CAK    .      .
 BNT      CAL    CAK    CAG    .
 BNT      CAM    CAL    HAM1   .
 BNT      HAM3   CAM    .      .
 BNT      HAM2   CAM    .      .
 BNT      HAM1   CAM    .      .
 BNT      CAG    CAL    CAF    .
 BNT      BRAH   CAG    .      .
 BNT      CAF    CAG    OAB    .
 BNT      OAB    CAF    .      END
 BNT      CAE    CAF    .    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
 BNT      CAA    CAD       single      1.524    0.020
 BNT      HAA1   CAA       single      1.059    0.020
 BNT      HAA2   CAA       single      1.059    0.020
 BNT      HAA3   CAA       single      1.059    0.020
 BNT      CAC    CAD       single      1.524    0.020
 BNT      CAD    CAE       single      1.480    0.020
 BNT      HAD    CAD       single      1.099    0.020
 BNT      HAC1   CAC       single      1.059    0.020
 BNT      HAC2   CAC       single      1.059    0.020
 BNT      HAC3   CAC       single      1.059    0.020
 BNT      CAE    CAF       single      1.487    0.020
 BNT      CAE    CAJ       double      1.487    0.020
 BNT      OAB    CAF       double      1.250    0.020
 BNT      CAF    CAG       single      1.487    0.020
 BNT      BRAH   CAG       single      1.890    0.020
 BNT      CAG    CAL       double      1.487    0.020
 BNT      CAM    CAL       single      1.506    0.020
 BNT      CAL    CAK       single      1.487    0.020
 BNT      HAM1   CAM       single      1.059    0.020
 BNT      HAM2   CAM       single      1.059    0.020
 BNT      HAM3   CAM       single      1.059    0.020
 BNT      OAN    CAK       double      1.250    0.020
 BNT      CAK    CAJ       single      1.487    0.020
 BNT      CAJ    BRAI      single      1.890    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
 BNT      BRAI   CAJ    CAE     120.000    3.000
 BNT      BRAI   CAJ    CAK     120.000    3.000
 BNT      CAE    CAJ    CAK     120.000    3.000
 BNT      CAJ    CAE    CAD     120.000    3.000
 BNT      CAJ    CAE    CAF     120.000    3.000
 BNT      CAD    CAE    CAF     120.000    3.000
 BNT      CAE    CAD    HAD     109.470    3.000
 BNT      CAE    CAD    CAC     109.470    3.000
 BNT      CAE    CAD    CAA     109.470    3.000
 BNT      HAD    CAD    CAC     108.340    3.000
 BNT      HAD    CAD    CAA     108.340    3.000
 BNT      CAC    CAD    CAA     111.000    3.000
 BNT      CAD    CAC    HAC3    109.470    3.000
 BNT      CAD    CAC    HAC2    109.470    3.000
 BNT      CAD    CAC    HAC1    109.470    3.000
 BNT      HAC3   CAC    HAC2    109.470    3.000
 BNT      HAC3   CAC    HAC1    109.470    3.000
 BNT      HAC2   CAC    HAC1    109.470    3.000
 BNT      CAD    CAA    HAA3    109.470    3.000
 BNT      CAD    CAA    HAA2    109.470    3.000
 BNT      CAD    CAA    HAA1    109.470    3.000
 BNT      HAA3   CAA    HAA2    109.470    3.000
 BNT      HAA3   CAA    HAA1    109.470    3.000
 BNT      HAA2   CAA    HAA1    109.470    3.000
 BNT      CAJ    CAK    OAN     120.000    3.000
 BNT      CAJ    CAK    CAL     120.000    3.000
 BNT      OAN    CAK    CAL     120.000    3.000
 BNT      CAK    CAL    CAM     120.000    3.000
 BNT      CAK    CAL    CAG     120.000    3.000
 BNT      CAM    CAL    CAG     120.000    3.000
 BNT      CAL    CAM    HAM3    109.470    3.000
 BNT      CAL    CAM    HAM2    109.470    3.000
 BNT      CAL    CAM    HAM1    109.470    3.000
 BNT      HAM3   CAM    HAM2    109.470    3.000
 BNT      HAM3   CAM    HAM1    109.470    3.000
 BNT      HAM2   CAM    HAM1    109.470    3.000
 BNT      CAL    CAG    BRAH    120.000    3.000
 BNT      CAL    CAG    CAF     120.000    3.000
 BNT      BRAH   CAG    CAF     120.000    3.000
 BNT      CAG    CAF    OAB     120.000    3.000
 BNT      CAG    CAF    CAE     120.000    3.000
 BNT      OAB    CAF    CAE     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
 BNT      CONST_1  BRAI   CAJ    CAE    CAD        0.000    0.000   0
 BNT      CONST_2  CAJ    CAE    CAF    CAG        0.000    0.000   0
 BNT      var_1    CAJ    CAE    CAD    CAA      119.915   20.000   1
 BNT      var_2    CAE    CAD    CAC    HAC1     -60.054   20.000   3
 BNT      var_3    CAE    CAD    CAA    HAA1     -59.954   20.000   3
 BNT      CONST_3  BRAI   CAJ    CAK    CAL      180.000    0.000   0
 BNT      CONST_4  CAJ    CAK    CAL    CAG        0.000    0.000   0
 BNT      var_4    CAK    CAL    CAM    HAM1      90.001   20.000   1
 BNT      CONST_5  CAK    CAL    CAG    CAF        0.000    0.000   0
 BNT      CONST_6  CAL    CAG    CAF    OAB      180.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BNT      chir_01  CAD    CAA    CAC    CAE       negativ
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
 BNT      plan-1    CAE       0.020
 BNT      plan-1    CAD       0.020
 BNT      plan-1    CAF       0.020
 BNT      plan-1    CAJ       0.020
 BNT      plan-1    CAG       0.020
 BNT      plan-1    CAL       0.020
 BNT      plan-1    CAK       0.020
 BNT      plan-1    OAB       0.020
 BNT      plan-1    BRAH      0.020
 BNT      plan-1    CAM       0.020
 BNT      plan-1    OAN       0.020
 BNT      plan-1    BRAI      0.020
# ------------------------------------------------------
