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
HDA      HDA 'HADACIDIN                           ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HDA
#
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
 HDA           OD2    O    OC       -0.500      0.000    0.000    0.000
 HDA           CG     C    C         0.000     -1.242   -0.096   -0.117
 HDA           OD1    O    OC       -0.500     -1.732   -0.847   -0.989
 HDA           CB     C    CH2       0.000     -2.148    0.694    0.792
 HDA           HB1    H    H         0.000     -1.951    1.761    0.665
 HDA           HB2    H    H         0.000     -1.958    0.412    1.830
 HDA           NA     N    N         0.000     -3.545    0.410    0.456
 HDA           OB     O    OH1       0.000     -4.313    1.369   -0.248
 HDA           HOB    H    H         0.000     -3.771    2.150   -0.434
 HDA           C      C    C1        0.000     -4.101   -0.763    0.821
 HDA           HC     H    H         0.000     -3.517   -1.492    1.355
 HDA           O      O    O         0.000     -5.259   -0.996    0.547
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
 HDA      OD2    n/a    CG     START
 HDA      CG     OD2    CB     .
 HDA      OD1    CG     .      .
 HDA      CB     CG     NA     .
 HDA      HB1    CB     .      .
 HDA      HB2    CB     .      .
 HDA      NA     CB     C      .
 HDA      OB     NA     HOB    .
 HDA      HOB    OB     .      .
 HDA      C      NA     O      .
 HDA      HC     C      .      .
 HDA      O      C      .      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
 HDA      C      NA        single      1.260    0.020
 HDA      OB     NA        single      1.392    0.020
 HDA      NA     CB        single      1.455    0.020
 HDA      O      C         double      1.220    0.020
 HDA      HC     C         single      1.077    0.020
 HDA      HOB    OB        single      0.967    0.020
 HDA      CB     CG        single      1.510    0.020
 HDA      HB1    CB        single      1.092    0.020
 HDA      HB2    CB        single      1.092    0.020
 HDA      OD1    CG        deloc       1.250    0.020
 HDA      CG     OD2       deloc       1.250    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
 HDA      OD2    CG     OD1     123.000    3.000
 HDA      OD2    CG     CB      118.500    3.000
 HDA      OD1    CG     CB      118.500    3.000
 HDA      CG     CB     HB1     109.470    3.000
 HDA      CG     CB     HB2     109.470    3.000
 HDA      CG     CB     NA      109.500    3.000
 HDA      HB1    CB     HB2     107.900    3.000
 HDA      HB1    CB     NA      109.470    3.000
 HDA      HB2    CB     NA      109.470    3.000
 HDA      CB     NA     OB      120.000    3.000
 HDA      CB     NA     C       120.000    3.000
 HDA      OB     NA     C       120.000    3.000
 HDA      NA     OB     HOB     109.470    3.000
 HDA      NA     C      HC      120.000    3.000
 HDA      NA     C      O       120.000    3.000
 HDA      HC     C      O       123.000    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
 HDA      var_1    OD2    CG     CB     NA       179.990   20.000   3
 HDA      var_2    CG     CB     NA     C         75.041   20.000   1
 HDA      var_3    CB     NA     OB     HOB        0.313   20.000   1
 HDA      var_4    CB     NA     C      O        179.691   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
 HDA      plan-1    NA        0.020
 HDA      plan-1    C         0.020
 HDA      plan-1    OB        0.020
 HDA      plan-1    CB        0.020
 HDA      plan-1    HC        0.020
 HDA      plan-2    C         0.020
 HDA      plan-2    NA        0.020
 HDA      plan-2    O         0.020
 HDA      plan-2    HC        0.020
 HDA      plan-3    CG        0.020
 HDA      plan-3    CB        0.020
 HDA      plan-3    OD1       0.020
 HDA      plan-3    OD2       0.020
# ------------------------------------------------------
