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
HAE      HAE 'ACETOHYDROXAMIC ACID                ' non-polymer        10   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HAE
#
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
 HAE           O2     O    O         0.000      0.000    0.000    0.000
 HAE           C2     C    C         0.000     -1.178    0.000    0.290
 HAE           C1     C    CH3       0.000     -1.597    0.000    1.737
 HAE           H13    H    H         0.000     -0.737    0.000    2.356
 HAE           H12    H    H         0.000     -2.176    0.865    1.939
 HAE           H11    H    H         0.000     -2.175   -0.865    1.939
 HAE           N      N    NH1       0.000     -2.110    0.000   -0.682
 HAE           HN     H    H         0.000     -3.091    0.000   -0.441
 HAE           O      O    OH1       0.000     -1.715    0.000   -2.042
 HAE           HO     H    H         0.000     -2.382    0.000   -2.748
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
 HAE      O2     n/a    C2     START
 HAE      C2     O2     N      .
 HAE      C1     C2     H11    .
 HAE      H13    C1     .      .
 HAE      H12    C1     .      .
 HAE      H11    C1     .      .
 HAE      N      C2     O      .
 HAE      HN     N      .      .
 HAE      O      N      HO     .
 HAE      HO     O      .      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
 HAE      C1     C2        single      1.500    0.020
 HAE      H11    C1        single      1.059    0.020
 HAE      H12    C1        single      1.059    0.020
 HAE      H13    C1        single      1.059    0.020
 HAE      C2     O2        double      1.220    0.020
 HAE      N      C2        single      1.330    0.020
 HAE      O      N         single      1.392    0.020
 HAE      HN     N         single      1.010    0.020
 HAE      HO     O         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
 HAE      O2     C2     C1      123.000    3.000
 HAE      O2     C2     N       123.000    3.000
 HAE      C1     C2     N       116.500    3.000
 HAE      C2     C1     H13     109.470    3.000
 HAE      C2     C1     H12     109.470    3.000
 HAE      C2     C1     H11     109.470    3.000
 HAE      H13    C1     H12     109.470    3.000
 HAE      H13    C1     H11     109.470    3.000
 HAE      H12    C1     H11     109.470    3.000
 HAE      C2     N      HN      120.000    3.000
 HAE      C2     N      O       120.000    3.000
 HAE      HN     N      O       120.200    3.000
 HAE      N      O      HO      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
 HAE      var_1    O2     C2     C1     H11     -119.991   20.000   1
 HAE      CONST_1  O2     C2     N      O          0.000    0.000   0
 HAE      var_2    C2     N      O      HO       180.000   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
 HAE      plan-1    C2        0.020
 HAE      plan-1    C1        0.020
 HAE      plan-1    O2        0.020
 HAE      plan-1    N         0.020
 HAE      plan-1    HN        0.020
 HAE      plan-2    N         0.020
 HAE      plan-2    C2        0.020
 HAE      plan-2    O         0.020
 HAE      plan-2    HN        0.020
# ------------------------------------------------------
