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
BML      BML '4-BROMOPHENOL                       ' non-polymer        13   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BML
#
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
 BML           BR4    BR   BR        0.000      0.000    0.000    0.000
 BML           C4     C    CR6       0.000     -1.697   -0.005    0.835
 BML           C3     C    CR16      0.000     -2.845   -0.005    0.065
 BML           H3     H    H         0.000     -2.772    0.003   -1.016
 BML           C2     C    CR16      0.000     -4.085   -0.015    0.673
 BML           H2     H    H         0.000     -4.984   -0.023    0.069
 BML           C5     C    CR16      0.000     -1.787   -0.009    2.215
 BML           H5     H    H         0.000     -0.886   -0.008    2.816
 BML           C6     C    CR16      0.000     -3.025   -0.014    2.826
 BML           H6     H    H         0.000     -3.096   -0.017    3.907
 BML           C1     C    CR6       0.000     -4.178   -0.014    2.056
 BML           O1     O    OH1       0.000     -5.398   -0.018    2.656
 BML           HO1    H    H         0.000     -5.689    0.892    2.801
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
 BML      BR4    n/a    C4     START
 BML      C4     BR4    C5     .
 BML      C3     C4     C2     .
 BML      H3     C3     .      .
 BML      C2     C3     H2     .
 BML      H2     C2     .      .
 BML      C5     C4     C6     .
 BML      H5     C5     .      .
 BML      C6     C5     C1     .
 BML      H6     C6     .      .
 BML      C1     C6     O1     .
 BML      O1     C1     HO1    .
 BML      HO1    O1     .      END
 BML      C1     C2     .    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
 BML      O1     C1        single      1.362    0.020
 BML      HO1    O1        single      0.967    0.020
 BML      C1     C2        single      1.390    0.020
 BML      C1     C6        double      1.390    0.020
 BML      C2     C3        double      1.390    0.020
 BML      H2     C2        single      1.083    0.020
 BML      C3     C4        single      1.390    0.020
 BML      H3     C3        single      1.083    0.020
 BML      C5     C4        double      1.390    0.020
 BML      C4     BR4       single      1.890    0.020
 BML      C6     C5        single      1.390    0.020
 BML      H5     C5        single      1.083    0.020
 BML      H6     C6        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
 BML      BR4    C4     C3      120.000    3.000
 BML      BR4    C4     C5      120.000    3.000
 BML      C3     C4     C5      120.000    3.000
 BML      C4     C3     H3      120.000    3.000
 BML      C4     C3     C2      120.000    3.000
 BML      H3     C3     C2      120.000    3.000
 BML      C3     C2     H2      120.000    3.000
 BML      C3     C2     C1      120.000    3.000
 BML      H2     C2     C1      120.000    3.000
 BML      C4     C5     H5      120.000    3.000
 BML      C4     C5     C6      120.000    3.000
 BML      H5     C5     C6      120.000    3.000
 BML      C5     C6     H6      120.000    3.000
 BML      C5     C6     C1      120.000    3.000
 BML      H6     C6     C1      120.000    3.000
 BML      C6     C1     O1      120.000    3.000
 BML      C6     C1     C2      120.000    3.000
 BML      O1     C1     C2      120.000    3.000
 BML      C1     O1     HO1     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
 BML      CONST_1  BR4    C4     C3     C2       180.000    0.000   0
 BML      CONST_2  C4     C3     C2     C1         0.000    0.000   0
 BML      CONST_3  BR4    C4     C5     C6       180.000    0.000   0
 BML      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 BML      CONST_5  C5     C6     C1     O1       180.000    0.000   0
 BML      CONST_6  C6     C1     C2     C3         0.000    0.000   0
 BML      var_1    C6     C1     O1     HO1       90.013   20.000   1
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
 BML      plan-1    C1        0.020
 BML      plan-1    O1        0.020
 BML      plan-1    C2        0.020
 BML      plan-1    C6        0.020
 BML      plan-1    C3        0.020
 BML      plan-1    C4        0.020
 BML      plan-1    C5        0.020
 BML      plan-1    H2        0.020
 BML      plan-1    H3        0.020
 BML      plan-1    BR4       0.020
 BML      plan-1    H5        0.020
 BML      plan-1    H6        0.020
# ------------------------------------------------------
