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
BBX      BBX '1-BROMOETHANE                       ' non-polymer         8   3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BBX
#
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
 BBX           C2     C    CH3       0.000      0.000    0.000    0.000
 BBX           H21    H    H         0.000      0.603    0.000    0.872
 BBX           H22    H    H         0.000      0.216   -0.865   -0.574
 BBX           H23    H    H         0.000      0.216    0.865   -0.575
 BBX           C1     C    CH2       0.000     -1.477    0.000    0.396
 BBX           H12    H    H         0.000     -1.695    0.891    0.988
 BBX           H11    H    H         0.000     -1.695   -0.891    0.988
 BBX           BR1    BR   BR        0.000     -2.590    0.000   -1.223
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
 BBX      C2     n/a    C1     START
 BBX      H21    C2     .      .
 BBX      H22    C2     .      .
 BBX      H23    C2     .      .
 BBX      C1     C2     BR1    .
 BBX      H12    C1     .      .
 BBX      H11    C1     .      .
 BBX      BR1    C1     .      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
 BBX      BR1    C1        single      2.012    0.020
 BBX      C1     C2        single      1.513    0.020
 BBX      H11    C1        single      1.092    0.020
 BBX      H12    C1        single      1.092    0.020
 BBX      H21    C2        single      1.059    0.020
 BBX      H22    C2        single      1.059    0.020
 BBX      H23    C2        single      1.059    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
 BBX      H21    C2     H22     109.470    3.000
 BBX      H21    C2     H23     109.470    3.000
 BBX      H22    C2     H23     109.470    3.000
 BBX      H21    C2     C1      109.470    3.000
 BBX      H22    C2     C1      109.470    3.000
 BBX      H23    C2     C1      109.470    3.000
 BBX      C2     C1     H12     109.470    3.000
 BBX      C2     C1     H11     109.470    3.000
 BBX      C2     C1     BR1     109.500    3.000
 BBX      H12    C1     H11     107.900    3.000
 BBX      H12    C1     BR1     109.500    3.000
 BBX      H11    C1     BR1     109.500    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
 BBX      var_1    H23    C2     C1     BR1       59.992   20.000   3
# ------------------------------------------------------
