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
BRJ      BRJ '2-BROMOETHANOL                      ' non-polymer         9   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BRJ
#
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
 BRJ           BR1    BR   BR        0.000      0.000    0.000    0.000
 BRJ           CB     C    CH2       0.000     -1.892    0.281    0.447
 BRJ           HB1A   H    H         0.000     -2.518   -0.164   -0.329
 BRJ           HB2    H    H         0.000     -2.096    1.353    0.506
 BRJ           CB1    C    CH2       0.000     -2.202   -0.374    1.794
 BRJ           HB11   H    H         0.000     -2.001   -1.446    1.731
 BRJ           HB12   H    H         0.000     -3.254   -0.217    2.041
 BRJ           OB1    O    OH1       0.000     -1.382    0.207    2.807
 BRJ           HB1    H    H         0.000     -1.579   -0.208    3.657
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
 BRJ      BR1    n/a    CB     START
 BRJ      CB     BR1    CB1    .
 BRJ      HB1A   CB     .      .
 BRJ      HB2    CB     .      .
 BRJ      CB1    CB     OB1    .
 BRJ      HB11   CB1    .      .
 BRJ      HB12   CB1    .      .
 BRJ      OB1    CB1    HB1    .
 BRJ      HB1    OB1    .      END
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
 BRJ      OB1    CB1       single      1.432    0.020
 BRJ      HB1    OB1       single      0.967    0.020
 BRJ      CB1    CB        single      1.524    0.020
 BRJ      HB11   CB1       single      1.092    0.020
 BRJ      HB12   CB1       single      1.092    0.020
 BRJ      CB     BR1       single      2.012    0.020
 BRJ      HB1A   CB        single      1.092    0.020
 BRJ      HB2    CB        single      1.092    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
 BRJ      BR1    CB     HB1A    109.500    3.000
 BRJ      BR1    CB     HB2     109.500    3.000
 BRJ      BR1    CB     CB1     109.500    3.000
 BRJ      HB1A   CB     HB2     107.900    3.000
 BRJ      HB1A   CB     CB1     109.470    3.000
 BRJ      HB2    CB     CB1     109.470    3.000
 BRJ      CB     CB1    HB11    109.470    3.000
 BRJ      CB     CB1    HB12    109.470    3.000
 BRJ      CB     CB1    OB1     109.470    3.000
 BRJ      HB11   CB1    HB12    107.900    3.000
 BRJ      HB11   CB1    OB1     109.470    3.000
 BRJ      HB12   CB1    OB1     109.470    3.000
 BRJ      CB1    OB1    HB1     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
 BRJ      var_1    BR1    CB     CB1    OB1       59.899   20.000   3
 BRJ      var_2    CB     CB1    OB1    HB1      179.983   20.000   1
# ------------------------------------------------------
