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
HBO      HBO '2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-B' non-polymer        24  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HBO
#
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
 HBO           O3B    O    O         0.000      0.000    0.000    0.000
 HBO           C3B    C    C         0.000     -1.204   -0.021    0.148
 HBO           C2B    C    CH1       0.000     -2.133    0.011   -1.037
 HBO           H2B    H    H         0.000     -1.590   -0.321   -1.933
 HBO           O1A    O    OH1       0.000     -2.599    1.346   -1.237
 HBO           H1A    H    H         0.000     -3.195    1.368   -1.998
 HBO           O1B    O    O2        0.000     -3.247   -0.844   -0.820
 HBO           C1B    C    CR6       0.000     -3.880   -0.478    0.319
 HBO           C8B    C    CR16      0.000     -5.267   -0.490    0.370
 HBO           H8B    H    H         0.000     -5.838   -0.787   -0.501
 HBO           C7B    C    CR6       0.000     -5.923   -0.124    1.535
 HBO           O7B    O    O2        0.000     -7.282   -0.133    1.578
 HBO           C9B    C    CH3       0.000     -7.656    0.281    2.893
 HBO           H9B1   H    H         0.000     -7.254   -0.393    3.604
 HBO           H9B2   H    H         0.000     -7.281    1.254    3.077
 HBO           H9B3   H    H         0.000     -8.712    0.289    2.974
 HBO           C6B    C    CR16      0.000     -5.199    0.247    2.657
 HBO           H6B    H    H         0.000     -5.715    0.527    3.567
 HBO           C5B    C    CR16      0.000     -3.817    0.261    2.613
 HBO           H5B    H    H         0.000     -3.250    0.551    3.489
 HBO           C4B    C    CR6       0.000     -3.161   -0.097    1.449
 HBO           N3B    N    N         0.000     -1.755   -0.074    1.387
 HBO           OHB    O    OH1       0.000     -0.957   -0.107    2.557
 HBO           HHB    H    H         0.000     -0.019   -0.085    2.315
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
 HBO      O3B    n/a    C3B    START
 HBO      C3B    O3B    C2B    .
 HBO      C2B    C3B    O1B    .
 HBO      H2B    C2B    .      .
 HBO      O1A    C2B    H1A    .
 HBO      H1A    O1A    .      .
 HBO      O1B    C2B    C1B    .
 HBO      C1B    O1B    C8B    .
 HBO      C8B    C1B    C7B    .
 HBO      H8B    C8B    .      .
 HBO      C7B    C8B    C6B    .
 HBO      O7B    C7B    C9B    .
 HBO      C9B    O7B    H9B3   .
 HBO      H9B1   C9B    .      .
 HBO      H9B2   C9B    .      .
 HBO      H9B3   C9B    .      .
 HBO      C6B    C7B    C5B    .
 HBO      H6B    C6B    .      .
 HBO      C5B    C6B    C4B    .
 HBO      H5B    C5B    .      .
 HBO      C4B    C5B    N3B    .
 HBO      N3B    C4B    OHB    .
 HBO      OHB    N3B    HHB    .
 HBO      HHB    OHB    .      END
 HBO      C3B    N3B    .    ADD
 HBO      C4B    C1B    .    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
 HBO      O1A    C2B       single      1.432    0.020
 HBO      H1A    O1A       single      0.967    0.020
 HBO      C3B    N3B       single      1.330    0.020
 HBO      C2B    C3B       single      1.500    0.020
 HBO      C3B    O3B       double      1.220    0.020
 HBO      N3B    C4B       single      1.400    0.020
 HBO      OHB    N3B       single      1.392    0.020
 HBO      C4B    C1B       double      1.487    0.020
 HBO      C4B    C5B       single      1.390    0.020
 HBO      C1B    O1B       single      1.370    0.020
 HBO      C8B    C1B       single      1.390    0.020
 HBO      O1B    C2B       single      1.426    0.020
 HBO      H2B    C2B       single      1.099    0.020
 HBO      C5B    C6B       double      1.390    0.020
 HBO      H5B    C5B       single      1.083    0.020
 HBO      C6B    C7B       single      1.390    0.020
 HBO      H6B    C6B       single      1.083    0.020
 HBO      C7B    C8B       double      1.390    0.020
 HBO      H8B    C8B       single      1.083    0.020
 HBO      HHB    OHB       single      0.967    0.020
 HBO      O7B    C7B       single      1.370    0.020
 HBO      C9B    O7B       single      1.426    0.020
 HBO      H9B3   C9B       single      1.059    0.020
 HBO      H9B2   C9B       single      1.059    0.020
 HBO      H9B1   C9B       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
 HBO      O3B    C3B    C2B     120.500    3.000
 HBO      O3B    C3B    N3B     123.000    3.000
 HBO      C2B    C3B    N3B     116.500    3.000
 HBO      C3B    C2B    H2B     108.810    3.000
 HBO      C3B    C2B    O1A     109.470    3.000
 HBO      C3B    C2B    O1B     109.470    3.000
 HBO      H2B    C2B    O1A     109.470    3.000
 HBO      H2B    C2B    O1B     109.470    3.000
 HBO      O1A    C2B    O1B     109.470    3.000
 HBO      C2B    O1A    H1A     109.470    3.000
 HBO      C2B    O1B    C1B     120.000    3.000
 HBO      O1B    C1B    C8B     120.000    3.000
 HBO      O1B    C1B    C4B     120.000    3.000
 HBO      C8B    C1B    C4B     120.000    3.000
 HBO      C1B    C8B    H8B     120.000    3.000
 HBO      C1B    C8B    C7B     120.000    3.000
 HBO      H8B    C8B    C7B     120.000    3.000
 HBO      C8B    C7B    O7B     120.000    3.000
 HBO      C8B    C7B    C6B     120.000    3.000
 HBO      O7B    C7B    C6B     120.000    3.000
 HBO      C7B    O7B    C9B     120.000    3.000
 HBO      O7B    C9B    H9B1    109.470    3.000
 HBO      O7B    C9B    H9B2    109.470    3.000
 HBO      O7B    C9B    H9B3    109.470    3.000
 HBO      H9B1   C9B    H9B2    109.470    3.000
 HBO      H9B1   C9B    H9B3    109.470    3.000
 HBO      H9B2   C9B    H9B3    109.470    3.000
 HBO      C7B    C6B    H6B     120.000    3.000
 HBO      C7B    C6B    C5B     120.000    3.000
 HBO      H6B    C6B    C5B     120.000    3.000
 HBO      C6B    C5B    H5B     120.000    3.000
 HBO      C6B    C5B    C4B     120.000    3.000
 HBO      H5B    C5B    C4B     120.000    3.000
 HBO      C5B    C4B    N3B     120.000    3.000
 HBO      C5B    C4B    C1B     120.000    3.000
 HBO      N3B    C4B    C1B     120.000    3.000
 HBO      C4B    N3B    OHB     120.000    3.000
 HBO      C4B    N3B    C3B     120.000    3.000
 HBO      OHB    N3B    C3B     120.000    3.000
 HBO      N3B    OHB    HHB     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
 HBO      CONST_1  O3B    C3B    N3B    C4B      180.000    0.000   0
 HBO      var_1    O3B    C3B    C2B    O1B      150.000   20.000   3
 HBO      var_2    C3B    C2B    O1A    H1A      179.999   20.000   1
 HBO      var_3    C3B    C2B    O1B    C1B       60.000   20.000   1
 HBO      var_4    C2B    O1B    C1B    C8B      150.000   20.000   1
 HBO      CONST_2  O1B    C1B    C8B    C7B      180.000    0.000   0
 HBO      CONST_3  C1B    C8B    C7B    C6B        0.000    0.000   0
 HBO      var_5    C8B    C7B    O7B    C9B      179.758   20.000   1
 HBO      var_6    C7B    O7B    C9B    H9B3    -179.998   20.000   1
 HBO      CONST_4  C8B    C7B    C6B    C5B        0.000    0.000   0
 HBO      CONST_5  C7B    C6B    C5B    C4B        0.000    0.000   0
 HBO      CONST_6  C6B    C5B    C4B    N3B      180.000    0.000   0
 HBO      CONST_7  C5B    C4B    C1B    O1B      180.000    0.000   0
 HBO      var_7    C5B    C4B    N3B    OHB       30.000   20.000   1
 HBO      var_8    C4B    N3B    OHB    HHB      179.966   20.000   1
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
 HBO      chir_01  C2B    O1A    C3B    O1B       negativ
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
 HBO      plan-1    C3B       0.020
 HBO      plan-1    N3B       0.020
 HBO      plan-1    C2B       0.020
 HBO      plan-1    O3B       0.020
 HBO      plan-2    N3B       0.020
 HBO      plan-2    C3B       0.020
 HBO      plan-2    C4B       0.020
 HBO      plan-2    OHB       0.020
 HBO      plan-3    C4B       0.020
 HBO      plan-3    N3B       0.020
 HBO      plan-3    C1B       0.020
 HBO      plan-3    C5B       0.020
 HBO      plan-3    C6B       0.020
 HBO      plan-3    C8B       0.020
 HBO      plan-3    C7B       0.020
 HBO      plan-3    O1B       0.020
 HBO      plan-3    H5B       0.020
 HBO      plan-3    H6B       0.020
 HBO      plan-3    H8B       0.020
 HBO      plan-3    O7B       0.020
# ------------------------------------------------------
