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
BBR      BBR '(3-bromo-2-oxo-propoxy)phosphonic ac' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BBR
#
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
 BBR           BR     BR   BR        0.000      0.000    0.000    0.000
 BBR           C3     C    CH2       0.000     -0.033    0.849   -1.237
 BBR           H3C1   H    H         0.000     -0.726    1.681   -1.094
 BBR           H3C2   H    H         0.000     -0.360    0.247   -2.088
 BBR           C2     C    C         0.000      1.356    1.386   -1.501
 BBR           O3     O    O         0.000      1.716    2.480   -0.690
 BBR           C1     C    CH2       0.000      2.330    0.810   -2.484
 BBR           H1C1   H    H         0.000      2.461    1.557   -3.270
 BBR           H1C2   H    H         0.000      1.861   -0.081   -2.905
 BBR           O1     O    O2        0.000      3.591    0.469   -1.940
 BBR           P      P    P         0.000      4.656   -0.474   -2.710
 BBR           O1P    O    OP       -0.666      3.878   -1.066   -3.865
 BBR           O2P    O    OP       -0.666      5.756    0.527   -2.989
 BBR           O3P    O    OP       -0.666      5.036   -1.497   -1.662
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
 BBR      BR     n/a    C3     START
 BBR      C3     BR     C2     .
 BBR      H3C1   C3     .      .
 BBR      H3C2   C3     .      .
 BBR      C2     C3     C1     .
 BBR      O3     C2     .      .
 BBR      C1     C2     O1     .
 BBR      H1C1   C1     .      .
 BBR      H1C2   C1     .      .
 BBR      O1     C1     P      .
 BBR      P      O1     O3P    .
 BBR      O1P    P      .      .
 BBR      O2P    P      .      .
 BBR      O3P    P      .      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
 BBR      O1P    P         deloc       1.510    0.020
 BBR      O2P    P         deloc       1.510    0.020
 BBR      O3P    P         deloc       1.510    0.020
 BBR      P      O1        single      1.610    0.020
 BBR      O1     C1        single      1.426    0.020
 BBR      C1     C2        single      1.510    0.020
 BBR      O3     C2        double      1.220    0.020
 BBR      C2     C3        single      1.510    0.020
 BBR      C3     BR        single      2.012    0.020
 BBR      H1C1   C1        single      1.092    0.020
 BBR      H1C2   C1        single      1.092    0.020
 BBR      H3C1   C3        single      1.092    0.020
 BBR      H3C2   C3        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
 BBR      BR     C3     H3C1    109.500    3.000
 BBR      BR     C3     H3C2    109.500    3.000
 BBR      BR     C3     C2      109.500    3.000
 BBR      H3C1   C3     H3C2    107.900    3.000
 BBR      H3C1   C3     C2      109.470    3.000
 BBR      H3C2   C3     C2      109.470    3.000
 BBR      C3     C2     O3      120.500    3.000
 BBR      C3     C2     C1      120.000    3.000
 BBR      O3     C2     C1      120.500    3.000
 BBR      C2     C1     H1C1    109.470    3.000
 BBR      C2     C1     H1C2    109.470    3.000
 BBR      C2     C1     O1      109.470    3.000
 BBR      H1C1   C1     H1C2    107.900    3.000
 BBR      H1C1   C1     O1      109.470    3.000
 BBR      H1C2   C1     O1      109.470    3.000
 BBR      C1     O1     P       120.500    3.000
 BBR      O1     P      O1P     108.200    3.000
 BBR      O1     P      O2P     108.200    3.000
 BBR      O1     P      O3P     108.200    3.000
 BBR      O1P    P      O2P     119.900    3.000
 BBR      O1P    P      O3P     119.900    3.000
 BBR      O2P    P      O3P     119.900    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
 BBR      var_1    BR     C3     C2     C1        99.072   20.000   3
 BBR      var_2    C3     C2     C1     O1      -124.821   20.000   3
 BBR      var_3    C2     C1     O1     P        165.065   20.000   1
 BBR      var_4    C1     O1     P      O3P     -130.299   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
 BBR      plan-1    C2        0.020
 BBR      plan-1    C1        0.000
 BBR      plan-1    O3        0.000
 BBR      plan-1    C3        0.000
# ------------------------------------------------------
