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
AAE      AAE 'ACETOACETIC ACID                    ' non-polymer        12   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAE
#
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
 AAE           O8     O    O         0.000      0.000    0.000    0.000
 AAE           C5     C    C         0.000     -1.003    0.000    0.669
 AAE           C9     C    CH3       0.000     -0.906    0.000    2.173
 AAE           H93    H    H         0.000     -1.381    0.865    2.560
 AAE           H92    H    H         0.000     -1.381   -0.865    2.560
 AAE           H91    H    H         0.000      0.114    0.000    2.463
 AAE           C4     C    CH2       0.000     -2.355    0.000    0.002
 AAE           H41    H    H         0.000     -2.909    0.891    0.303
 AAE           H42    H    H         0.000     -2.909   -0.891    0.303
 AAE           C2     C    C         0.000     -2.174    0.000   -1.493
 AAE           O1     O    OC       -0.500     -3.176    0.000   -2.243
 AAE           O3     O    OC       -0.500     -1.024    0.000   -1.986
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
 AAE      O8     n/a    C5     START
 AAE      C5     O8     C4     .
 AAE      C9     C5     H91    .
 AAE      H93    C9     .      .
 AAE      H92    C9     .      .
 AAE      H91    C9     .      .
 AAE      C4     C5     C2     .
 AAE      H41    C4     .      .
 AAE      H42    C4     .      .
 AAE      C2     C4     O3     .
 AAE      O1     C2     .      .
 AAE      O3     C2     .      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
 AAE      O1     C2        deloc       1.250    0.020
 AAE      O3     C2        deloc       1.250    0.020
 AAE      C2     C4        single      1.510    0.020
 AAE      C4     C5        single      1.510    0.020
 AAE      H41    C4        single      1.092    0.020
 AAE      H42    C4        single      1.092    0.020
 AAE      C5     O8        double      1.220    0.020
 AAE      C9     C5        single      1.500    0.020
 AAE      H91    C9        single      1.059    0.020
 AAE      H92    C9        single      1.059    0.020
 AAE      H93    C9        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
 AAE      O8     C5     C9      123.000    3.000
 AAE      O8     C5     C4      120.500    3.000
 AAE      C9     C5     C4      120.000    3.000
 AAE      C5     C9     H93     109.470    3.000
 AAE      C5     C9     H92     109.470    3.000
 AAE      C5     C9     H91     109.470    3.000
 AAE      H93    C9     H92     109.470    3.000
 AAE      H93    C9     H91     109.470    3.000
 AAE      H92    C9     H91     109.470    3.000
 AAE      C5     C4     H41     109.470    3.000
 AAE      C5     C4     H42     109.470    3.000
 AAE      C5     C4     C2      109.470    3.000
 AAE      H41    C4     H42     107.900    3.000
 AAE      H41    C4     C2      109.470    3.000
 AAE      H42    C4     C2      109.470    3.000
 AAE      C4     C2     O1      118.500    3.000
 AAE      C4     C2     O3      118.500    3.000
 AAE      O1     C2     O3      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
 AAE      var_1    O8     C5     C9     H91        0.000   20.000   1
 AAE      var_2    O8     C5     C4     C2         0.000   20.000   3
 AAE      var_3    C5     C4     C2     O3         0.000   20.000   3
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
 AAE      plan-1    C2        0.020
 AAE      plan-1    O1        0.020
 AAE      plan-1    O3        0.020
 AAE      plan-1    C4        0.020
 AAE      plan-2    C5        0.020
 AAE      plan-2    C4        0.020
 AAE      plan-2    O8        0.020
 AAE      plan-2    C9        0.020
# ------------------------------------------------------
