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
8JZ      8JZ 'butyl acetate                       ' non-polymer        20   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_8JZ
#
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
 8JZ           CAA    C    CH3       0.000      0.000    0.000    0.000
 8JZ           HAA    H    H         0.000      0.098    0.607    0.864
 8JZ           HAAA   H    H         0.000      0.763   -0.737    0.002
 8JZ           HAAB   H    H         0.000      0.099    0.604   -0.866
 8JZ           CAD    C    CH2       0.000     -1.371   -0.678    0.000
 8JZ           HAD    H    H         0.000     -1.468   -1.301    0.892
 8JZ           HADA   H    H         0.000     -1.468   -1.303   -0.890
 8JZ           CAE    C    CH2       0.000     -2.468    0.388   -0.001
 8JZ           HAE    H    H         0.000     -2.370    1.010   -0.893
 8JZ           HAEA   H    H         0.000     -2.369    1.013    0.889
 8JZ           CAF    C    CH2       0.000     -3.840   -0.291    0.000
 8JZ           HAF    H    H         0.000     -3.903   -0.917    0.893
 8JZ           HAFA   H    H         0.000     -3.903   -0.921   -0.890
 8JZ           OAG    O    O2       -0.500     -4.967    0.692   -0.001
 8JZ           CAH    C    C         0.000     -6.151    0.289   -0.001
 8JZ           OAC    O    O        -0.500     -6.394   -0.938    0.001
 8JZ           CAB    C    CH3       0.000     -7.285    1.281    0.003
 8JZ           HABB   H    H         0.000     -7.219    1.891    0.867
 8JZ           HABA   H    H         0.000     -7.227    1.889   -0.862
 8JZ           HAB    H    H         0.000     -8.209    0.764    0.009
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
 8JZ      CAA    n/a    CAD    START
 8JZ      HAA    CAA    .      .
 8JZ      HAAA   CAA    .      .
 8JZ      HAAB   CAA    .      .
 8JZ      CAD    CAA    CAE    .
 8JZ      HAD    CAD    .      .
 8JZ      HADA   CAD    .      .
 8JZ      CAE    CAD    CAF    .
 8JZ      HAE    CAE    .      .
 8JZ      HAEA   CAE    .      .
 8JZ      CAF    CAE    OAG    .
 8JZ      HAF    CAF    .      .
 8JZ      HAFA   CAF    .      .
 8JZ      OAG    CAF    CAH    .
 8JZ      CAH    OAG    CAB    .
 8JZ      OAC    CAH    .      .
 8JZ      CAB    CAH    HAB    .
 8JZ      HABB   CAB    .      .
 8JZ      HABA   CAB    .      .
 8JZ      HAB    CAB    .      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
 8JZ      OAC    CAH       deloc       1.220    0.020
 8JZ      CAB    CAH       single      1.500    0.020
 8JZ      CAH    OAG       deloc       1.454    0.020
 8JZ      OAG    CAF       single      1.426    0.020
 8JZ      CAF    CAE       single      1.524    0.020
 8JZ      CAE    CAD       single      1.524    0.020
 8JZ      CAD    CAA       single      1.513    0.020
 8JZ      HAB    CAB       single      1.059    0.020
 8JZ      HABA   CAB       single      1.059    0.020
 8JZ      HABB   CAB       single      1.059    0.020
 8JZ      HAF    CAF       single      1.092    0.020
 8JZ      HAFA   CAF       single      1.092    0.020
 8JZ      HAE    CAE       single      1.092    0.020
 8JZ      HAEA   CAE       single      1.092    0.020
 8JZ      HAD    CAD       single      1.092    0.020
 8JZ      HADA   CAD       single      1.092    0.020
 8JZ      HAA    CAA       single      1.059    0.020
 8JZ      HAAA   CAA       single      1.059    0.020
 8JZ      HAAB   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
 8JZ      HAA    CAA    HAAA    109.470    3.000
 8JZ      HAA    CAA    HAAB    109.470    3.000
 8JZ      HAAA   CAA    HAAB    109.470    3.000
 8JZ      HAA    CAA    CAD     109.470    3.000
 8JZ      HAAA   CAA    CAD     109.470    3.000
 8JZ      HAAB   CAA    CAD     109.470    3.000
 8JZ      CAA    CAD    HAD     109.470    3.000
 8JZ      CAA    CAD    HADA    109.470    3.000
 8JZ      CAA    CAD    CAE     111.000    3.000
 8JZ      HAD    CAD    HADA    107.900    3.000
 8JZ      HAD    CAD    CAE     109.470    3.000
 8JZ      HADA   CAD    CAE     109.470    3.000
 8JZ      CAD    CAE    HAE     109.470    3.000
 8JZ      CAD    CAE    HAEA    109.470    3.000
 8JZ      CAD    CAE    CAF     111.000    3.000
 8JZ      HAE    CAE    HAEA    107.900    3.000
 8JZ      HAE    CAE    CAF     109.470    3.000
 8JZ      HAEA   CAE    CAF     109.470    3.000
 8JZ      CAE    CAF    HAF     109.470    3.000
 8JZ      CAE    CAF    HAFA    109.470    3.000
 8JZ      CAE    CAF    OAG     109.470    3.000
 8JZ      HAF    CAF    HAFA    107.900    3.000
 8JZ      HAF    CAF    OAG     109.470    3.000
 8JZ      HAFA   CAF    OAG     109.470    3.000
 8JZ      CAF    OAG    CAH     120.000    3.000
 8JZ      OAG    CAH    OAC     119.000    3.000
 8JZ      OAG    CAH    CAB     120.000    3.000
 8JZ      OAC    CAH    CAB     123.000    3.000
 8JZ      CAH    CAB    HABB    109.470    3.000
 8JZ      CAH    CAB    HABA    109.470    3.000
 8JZ      CAH    CAB    HAB     109.470    3.000
 8JZ      HABB   CAB    HABA    109.470    3.000
 8JZ      HABB   CAB    HAB     109.470    3.000
 8JZ      HABA   CAB    HAB     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
 8JZ      var_1    HAAB   CAA    CAD    CAE      -60.039   20.000   3
 8JZ      var_2    CAA    CAD    CAE    CAF     -179.960   20.000   3
 8JZ      var_3    CAD    CAE    CAF    OAG     -179.994   20.000   3
 8JZ      var_4    CAE    CAF    OAG    CAH      179.972   20.000   1
 8JZ      var_5    CAF    OAG    CAH    CAB      179.736   20.000   1
 8JZ      var_6    OAG    CAH    CAB    HAB     -179.687   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
 8JZ      plan-1    CAH       0.020
 8JZ      plan-1    OAC       0.000
 8JZ      plan-1    CAB       0.000
 8JZ      plan-1    OAG       0.000
# ------------------------------------------------------
