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
ACY      ACY 'ACETIC ACID                         ' non-polymer         7   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACY
#
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
 ACY           OXT    O    OC       -0.500      0.000    0.000    0.000
 ACY           C      C    C         0.000     -1.175   -0.429    0.002
 ACY           O      O    OC       -0.500     -1.392   -1.661    0.000
 ACY           CH3    C    CH3       0.000     -2.331    0.539    0.000
 ACY           H3     H    H         0.000     -2.047    1.430   -0.498
 ACY           H2     H    H         0.000     -3.157    0.104   -0.501
 ACY           H1     H    H         0.000     -2.605    0.766    0.998
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
 ACY      OXT    n/a    C      START
 ACY      C      OXT    CH3    .
 ACY      O      C      .      .
 ACY      CH3    C      H1     .
 ACY      H3     CH3    .      .
 ACY      H2     CH3    .      .
 ACY      H1     CH3    .      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
 ACY      O      C         deloc       1.250    0.020
 ACY      C      OXT       deloc       1.250    0.020
 ACY      CH3    C         single      1.500    0.020
 ACY      H1     CH3       single      1.059    0.020
 ACY      H2     CH3       single      1.059    0.020
 ACY      H3     CH3       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
 ACY      OXT    C      O       123.000    3.000
 ACY      OXT    C      CH3     120.000    3.000
 ACY      O      C      CH3     120.000    3.000
 ACY      C      CH3    H3      109.470    3.000
 ACY      C      CH3    H2      109.470    3.000
 ACY      C      CH3    H1      109.470    3.000
 ACY      H3     CH3    H2      109.470    3.000
 ACY      H3     CH3    H1      109.470    3.000
 ACY      H2     CH3    H1      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
 ACY      var_1    OXT    C      CH3    H1       -90.268   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
 ACY      plan-1    C         0.020
 ACY      plan-1    O         0.000
 ACY      plan-1    OXT       0.000
 ACY      plan-1    CH3       0.000
# ------------------------------------------------------
