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
4PA      4PA 'PROPYL ACETATE                      ' non-polymer        17   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4PA
#
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
 4PA           OAD    O    O        -0.500      0.000    0.000    0.000
 4PA           CAI    C    C         0.000     -0.321    0.000    1.209
 4PA           CAC    C    CH3       0.000      0.747    0.000    2.272
 4PA           HAC3   H    H         0.000      0.646    0.865    2.876
 4PA           HAC2   H    H         0.000      0.646   -0.865    2.876
 4PA           HAC1   H    H         0.000      1.702    0.000    1.814
 4PA           OAH    O    O2       -0.500     -1.529    0.000    1.534
 4PA           CAF    C    CH2       0.000     -2.645    0.000    0.534
 4PA           HAF1   H    H         0.000     -2.539   -0.891   -0.088
 4PA           HAF2   H    H         0.000     -2.539    0.891   -0.088
 4PA           CAE    C    CH2       0.000     -4.024    0.000    1.196
 4PA           HAE1   H    H         0.000     -4.128    0.891    1.818
 4PA           HAE2   H    H         0.000     -4.128   -0.891    1.818
 4PA           CAA    C    CH3       0.000     -5.109    0.000    0.116
 4PA           HAA3   H    H         0.000     -5.010    0.865   -0.489
 4PA           HAA2   H    H         0.000     -5.010   -0.865   -0.489
 4PA           HAA1   H    H         0.000     -6.066    0.000    0.572
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
 4PA      OAD    n/a    CAI    START
 4PA      CAI    OAD    OAH    .
 4PA      CAC    CAI    HAC1   .
 4PA      HAC3   CAC    .      .
 4PA      HAC2   CAC    .      .
 4PA      HAC1   CAC    .      .
 4PA      OAH    CAI    CAF    .
 4PA      CAF    OAH    CAE    .
 4PA      HAF1   CAF    .      .
 4PA      HAF2   CAF    .      .
 4PA      CAE    CAF    CAA    .
 4PA      HAE1   CAE    .      .
 4PA      HAE2   CAE    .      .
 4PA      CAA    CAE    HAA1   .
 4PA      HAA3   CAA    .      .
 4PA      HAA2   CAA    .      .
 4PA      HAA1   CAA    .      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
 4PA      CAI    OAD       deloc       1.220    0.020
 4PA      CAC    CAI       single      1.500    0.020
 4PA      OAH    CAI       deloc       1.454    0.020
 4PA      HAC1   CAC       single      1.059    0.020
 4PA      HAC2   CAC       single      1.059    0.020
 4PA      HAC3   CAC       single      1.059    0.020
 4PA      CAF    OAH       single      1.426    0.020
 4PA      CAE    CAF       single      1.524    0.020
 4PA      HAF1   CAF       single      1.092    0.020
 4PA      HAF2   CAF       single      1.092    0.020
 4PA      CAA    CAE       single      1.513    0.020
 4PA      HAE1   CAE       single      1.092    0.020
 4PA      HAE2   CAE       single      1.092    0.020
 4PA      HAA1   CAA       single      1.059    0.020
 4PA      HAA2   CAA       single      1.059    0.020
 4PA      HAA3   CAA       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
 4PA      OAD    CAI    CAC     123.000    3.000
 4PA      OAD    CAI    OAH     119.000    3.000
 4PA      CAC    CAI    OAH     120.000    3.000
 4PA      CAI    CAC    HAC3    109.470    3.000
 4PA      CAI    CAC    HAC2    109.470    3.000
 4PA      CAI    CAC    HAC1    109.470    3.000
 4PA      HAC3   CAC    HAC2    109.470    3.000
 4PA      HAC3   CAC    HAC1    109.470    3.000
 4PA      HAC2   CAC    HAC1    109.470    3.000
 4PA      CAI    OAH    CAF     120.000    3.000
 4PA      OAH    CAF    HAF1    109.470    3.000
 4PA      OAH    CAF    HAF2    109.470    3.000
 4PA      OAH    CAF    CAE     109.470    3.000
 4PA      HAF1   CAF    HAF2    107.900    3.000
 4PA      HAF1   CAF    CAE     109.470    3.000
 4PA      HAF2   CAF    CAE     109.470    3.000
 4PA      CAF    CAE    HAE1    109.470    3.000
 4PA      CAF    CAE    HAE2    109.470    3.000
 4PA      CAF    CAE    CAA     111.000    3.000
 4PA      HAE1   CAE    HAE2    107.900    3.000
 4PA      HAE1   CAE    CAA     109.470    3.000
 4PA      HAE2   CAE    CAA     109.470    3.000
 4PA      CAE    CAA    HAA3    109.470    3.000
 4PA      CAE    CAA    HAA2    109.470    3.000
 4PA      CAE    CAA    HAA1    109.470    3.000
 4PA      HAA3   CAA    HAA2    109.470    3.000
 4PA      HAA3   CAA    HAA1    109.470    3.000
 4PA      HAA2   CAA    HAA1    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
 4PA      var_1    OAD    CAI    CAC    HAC1       0.000   20.000   1
 4PA      var_2    OAD    CAI    OAH    CAF        0.000   20.000   1
 4PA      var_3    CAI    OAH    CAF    CAE      180.000   20.000   1
 4PA      var_4    OAH    CAF    CAE    CAA      180.000   20.000   3
 4PA      var_5    CAF    CAE    CAA    HAA1     180.000   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
 4PA      plan-1    CAI       0.020
 4PA      plan-1    OAD       0.000
 4PA      plan-1    CAC       0.000
 4PA      plan-1    OAH       0.000
# ------------------------------------------------------
