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
ACN      ACN 'ACETONE                             ' non-polymer        10   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACN
#
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
 ACN           O      O    O         0.000      0.000    0.000    0.000
 ACN           C      C    C         0.000     -0.953    0.742    0.002
 ACN           C2     C    CH3       0.000     -2.349    0.175    0.000
 ACN           H23    H    H         0.000     -3.003    0.844   -0.498
 ACN           H22    H    H         0.000     -2.352   -0.758   -0.502
 ACN           H21    H    H         0.000     -2.678    0.039    0.998
 ACN           C1     C    CH3       0.000     -0.745    2.235    0.000
 ACN           H13    H    H         0.000     -1.551    2.705    0.501
 ACN           H12    H    H         0.000      0.161    2.467    0.497
 ACN           H11    H    H         0.000     -0.699    2.585   -0.999
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
 ACN      O      n/a    C      START
 ACN      C      O      C1     .
 ACN      C2     C      H21    .
 ACN      H23    C2     .      .
 ACN      H22    C2     .      .
 ACN      H21    C2     .      .
 ACN      C1     C      H11    .
 ACN      H13    C1     .      .
 ACN      H12    C1     .      .
 ACN      H11    C1     .      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
 ACN      C      O         double      1.220    0.020
 ACN      C1     C         single      1.500    0.020
 ACN      C2     C         single      1.500    0.020
 ACN      H11    C1        single      1.059    0.020
 ACN      H12    C1        single      1.059    0.020
 ACN      H13    C1        single      1.059    0.020
 ACN      H21    C2        single      1.059    0.020
 ACN      H22    C2        single      1.059    0.020
 ACN      H23    C2        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
 ACN      O      C      C2      123.000    3.000
 ACN      O      C      C1      123.000    3.000
 ACN      C2     C      C1      120.000    3.000
 ACN      C      C2     H23     109.470    3.000
 ACN      C      C2     H22     109.470    3.000
 ACN      C      C2     H21     109.470    3.000
 ACN      H23    C2     H22     109.470    3.000
 ACN      H23    C2     H21     109.470    3.000
 ACN      H22    C2     H21     109.470    3.000
 ACN      C      C1     H13     109.470    3.000
 ACN      C      C1     H12     109.470    3.000
 ACN      C      C1     H11     109.470    3.000
 ACN      H13    C1     H12     109.470    3.000
 ACN      H13    C1     H11     109.470    3.000
 ACN      H12    C1     H11     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
 ACN      var_1    O      C      C2     H21       90.013   20.000   1
 ACN      var_2    O      C      C1     H11       89.990   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
 ACN      plan-1    C         0.020
 ACN      plan-1    O         0.000
 ACN      plan-1    C1        0.000
 ACN      plan-1    C2        0.000
# ------------------------------------------------------
