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
1BP      1BP '1-BROMOPROPANE-2-OL                 ' non-polymer        12   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_1BP
#
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
 1BP           O2     O    OH1       0.000      0.000    0.000    0.000
 1BP           HO21   H    H         0.000      0.135   -0.949    0.126
 1BP           C2     C    CH1       0.000     -1.127    0.425    0.766
 1BP           H21    H    H         0.000     -1.281    1.504    0.623
 1BP           C3     C    CH3       0.000     -0.874    0.138    2.248
 1BP           H33    H    H         0.000     -1.710    0.455    2.818
 1BP           H32    H    H         0.000     -0.726   -0.901    2.388
 1BP           H31    H    H         0.000     -0.011    0.663    2.568
 1BP           C1     C    CH2       0.000     -2.374   -0.333    0.306
 1BP           H12    H    H         0.000     -3.235   -0.007    0.893
 1BP           H11    H    H         0.000     -2.221   -1.405    0.450
 1BP           BR     BR   BR        0.000     -2.698    0.034   -1.597
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
 1BP      O2     n/a    C2     START
 1BP      HO21   O2     .      .
 1BP      C2     O2     C1     .
 1BP      H21    C2     .      .
 1BP      C3     C2     H31    .
 1BP      H33    C3     .      .
 1BP      H32    C3     .      .
 1BP      H31    C3     .      .
 1BP      C1     C2     BR     .
 1BP      H12    C1     .      .
 1BP      H11    C1     .      .
 1BP      BR     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
 1BP      BR     C1        single      2.012    0.020
 1BP      C1     C2        single      1.524    0.020
 1BP      H11    C1        single      1.092    0.020
 1BP      H12    C1        single      1.092    0.020
 1BP      C3     C2        single      1.524    0.020
 1BP      C2     O2        single      1.432    0.020
 1BP      H21    C2        single      1.099    0.020
 1BP      H31    C3        single      1.059    0.020
 1BP      H32    C3        single      1.059    0.020
 1BP      H33    C3        single      1.059    0.020
 1BP      HO21   O2        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
 1BP      HO21   O2     C2      109.470    3.000
 1BP      O2     C2     H21     109.470    3.000
 1BP      O2     C2     C3      109.470    3.000
 1BP      O2     C2     C1      109.470    3.000
 1BP      H21    C2     C3      108.340    3.000
 1BP      H21    C2     C1      108.340    3.000
 1BP      C3     C2     C1      111.000    3.000
 1BP      C2     C3     H33     109.470    3.000
 1BP      C2     C3     H32     109.470    3.000
 1BP      C2     C3     H31     109.470    3.000
 1BP      H33    C3     H32     109.470    3.000
 1BP      H33    C3     H31     109.470    3.000
 1BP      H32    C3     H31     109.470    3.000
 1BP      C2     C1     H12     109.470    3.000
 1BP      C2     C1     H11     109.470    3.000
 1BP      C2     C1     BR      109.500    3.000
 1BP      H12    C1     H11     107.900    3.000
 1BP      H12    C1     BR      109.500    3.000
 1BP      H11    C1     BR      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
 1BP      var_1    HO21   O2     C2     C1       -60.027   20.000   1
 1BP      var_2    O2     C2     C3     H31       59.927   20.000   3
 1BP      var_3    O2     C2     C1     BR       -59.932   20.000   3
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
 1BP      chir_01  C2     C1     C3     O2        negativ
# ------------------------------------------------------
