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
BHO      BHO 'BENZHYDROXAMIC ACID                 ' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BHO
#
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
 BHO           O1     O    O         0.000      0.000    0.000    0.000
 BHO           C      C    C         0.000     -0.743    0.000   -0.962
 BHO           N      N    NH1       0.000     -0.231    0.000   -2.208
 BHO           HN     H    H         0.000     -0.848    0.000   -3.007
 BHO           O2     O    OH1       0.000      1.173    0.000   -2.398
 BHO           HO2    H    H         0.000      1.548   -0.001   -3.293
 BHO           C1     C    CR6       0.000     -2.207    0.000   -0.765
 BHO           C6     C    CR16      0.000     -3.063    0.004   -1.866
 BHO           H6     H    H         0.000     -2.656    0.011   -2.870
 BHO           C5     C    CR16      0.000     -4.429   -0.001   -1.675
 BHO           H5     H    H         0.000     -5.094   -0.006   -2.529
 BHO           C4     C    CR16      0.000     -4.952    0.000   -0.394
 BHO           H4     H    H         0.000     -6.025    0.001   -0.249
 BHO           C3     C    CR16      0.000     -4.108    0.000    0.703
 BHO           H3     H    H         0.000     -4.523    0.000    1.703
 BHO           C2     C    CR16      0.000     -2.741    0.000    0.525
 BHO           H2     H    H         0.000     -2.082    0.000    1.385
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
 BHO      O1     n/a    C      START
 BHO      C      O1     C1     .
 BHO      N      C      O2     .
 BHO      HN     N      .      .
 BHO      O2     N      HO2    .
 BHO      HO2    O2     .      .
 BHO      C1     C      C6     .
 BHO      C6     C1     C5     .
 BHO      H6     C6     .      .
 BHO      C5     C6     C4     .
 BHO      H5     C5     .      .
 BHO      C4     C5     C3     .
 BHO      H4     C4     .      .
 BHO      C3     C4     C2     .
 BHO      H3     C3     .      .
 BHO      C2     C3     H2     .
 BHO      H2     C2     .      END
 BHO      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
 BHO      C1     C2        double      1.390    0.020
 BHO      C6     C1        single      1.390    0.020
 BHO      C1     C         single      1.500    0.020
 BHO      C2     C3        single      1.390    0.020
 BHO      H2     C2        single      1.083    0.020
 BHO      C3     C4        double      1.390    0.020
 BHO      H3     C3        single      1.083    0.020
 BHO      C4     C5        single      1.390    0.020
 BHO      H4     C4        single      1.083    0.020
 BHO      C5     C6        double      1.390    0.020
 BHO      H5     C5        single      1.083    0.020
 BHO      H6     C6        single      1.083    0.020
 BHO      C      O1        double      1.220    0.020
 BHO      N      C         single      1.330    0.020
 BHO      O2     N         single      1.392    0.020
 BHO      HN     N         single      1.010    0.020
 BHO      HO2    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
 BHO      O1     C      N       123.000    3.000
 BHO      O1     C      C1      120.500    3.000
 BHO      N      C      C1      120.000    3.000
 BHO      C      N      HN      120.000    3.000
 BHO      C      N      O2      120.000    3.000
 BHO      HN     N      O2      120.200    3.000
 BHO      N      O2     HO2     120.000    3.000
 BHO      C      C1     C6      120.000    3.000
 BHO      C      C1     C2      120.000    3.000
 BHO      C6     C1     C2      120.000    3.000
 BHO      C1     C6     H6      120.000    3.000
 BHO      C1     C6     C5      120.000    3.000
 BHO      H6     C6     C5      120.000    3.000
 BHO      C6     C5     H5      120.000    3.000
 BHO      C6     C5     C4      120.000    3.000
 BHO      H5     C5     C4      120.000    3.000
 BHO      C5     C4     H4      120.000    3.000
 BHO      C5     C4     C3      120.000    3.000
 BHO      H4     C4     C3      120.000    3.000
 BHO      C4     C3     H3      120.000    3.000
 BHO      C4     C3     C2      120.000    3.000
 BHO      H3     C3     C2      120.000    3.000
 BHO      C3     C2     H2      120.000    3.000
 BHO      C3     C2     C1      120.000    3.000
 BHO      H2     C2     C1      120.000    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
 BHO      CONST_1  O1     C      N      O2         0.000    0.000   0
 BHO      var_1    C      N      O2     HO2      179.938   20.000   1
 BHO      var_2    O1     C      C1     C6       179.810   20.000   1
 BHO      CONST_2  C      C1     C2     C3       180.000    0.000   0
 BHO      CONST_3  C      C1     C6     C5       180.000    0.000   0
 BHO      CONST_4  C1     C6     C5     C4         0.000    0.000   0
 BHO      CONST_5  C6     C5     C4     C3         0.000    0.000   0
 BHO      CONST_6  C5     C4     C3     C2         0.000    0.000   0
 BHO      CONST_7  C4     C3     C2     C1         0.000    0.000   0
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
 BHO      plan-1    C1        0.020
 BHO      plan-1    C2        0.020
 BHO      plan-1    C6        0.020
 BHO      plan-1    C         0.020
 BHO      plan-1    C3        0.020
 BHO      plan-1    C4        0.020
 BHO      plan-1    C5        0.020
 BHO      plan-1    H2        0.020
 BHO      plan-1    H3        0.020
 BHO      plan-1    H4        0.020
 BHO      plan-1    H5        0.020
 BHO      plan-1    H6        0.020
 BHO      plan-2    C         0.020
 BHO      plan-2    C1        0.020
 BHO      plan-2    O1        0.020
 BHO      plan-2    N         0.020
 BHO      plan-2    HN        0.020
 BHO      plan-3    N         0.020
 BHO      plan-3    C         0.020
 BHO      plan-3    O2        0.020
 BHO      plan-3    HN        0.020
# ------------------------------------------------------
