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
J0Z      J0Z 'benzyl acetate                      ' non-polymer        21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_J0Z
#
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
 J0Z           OAB    O    O        -0.500      0.000    0.000    0.000
 J0Z           CAJ    C    C         0.000     -0.711   -0.005   -1.030
 J0Z           CAA    C    CH3       0.000     -0.065   -0.011   -2.391
 J0Z           HAAB   H    H         0.000     -0.364   -0.878   -2.922
 J0Z           HAAA   H    H         0.000     -0.364    0.851   -2.929
 J0Z           HAA    H    H         0.000      0.989   -0.010   -2.284
 J0Z           OAI    O    O2       -0.500     -1.958   -0.005   -0.930
 J0Z           CAH    C    CH2       0.000     -2.602    0.002    0.420
 J0Z           HAH    H    H         0.000     -2.264    0.896    0.948
 J0Z           HAHA   H    H         0.000     -2.264   -0.887    0.957
 J0Z           CAK    C    CR6       0.000     -4.107    0.002    0.344
 J0Z           CAG    C    CR16      0.000     -4.797    1.199    0.309
 J0Z           HAG    H    H         0.000     -4.257    2.136    0.341
 J0Z           CAE    C    CR16      0.000     -6.178    1.198    0.233
 J0Z           HAE    H    H         0.000     -6.719    2.136    0.198
 J0Z           CAC    C    CR16      0.000     -6.869    0.001    0.203
 J0Z           HAC    H    H         0.000     -7.950    0.001    0.148
 J0Z           CAD    C    CR16      0.000     -6.177   -1.196    0.244
 J0Z           HAD    H    H         0.000     -6.718   -2.134    0.220
 J0Z           CAF    C    CR16      0.000     -4.798   -1.195    0.315
 J0Z           HAF    H    H         0.000     -4.257   -2.133    0.347
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
 J0Z      OAB    n/a    CAJ    START
 J0Z      CAJ    OAB    OAI    .
 J0Z      CAA    CAJ    HAA    .
 J0Z      HAAB   CAA    .      .
 J0Z      HAAA   CAA    .      .
 J0Z      HAA    CAA    .      .
 J0Z      OAI    CAJ    CAH    .
 J0Z      CAH    OAI    CAK    .
 J0Z      HAH    CAH    .      .
 J0Z      HAHA   CAH    .      .
 J0Z      CAK    CAH    CAG    .
 J0Z      CAG    CAK    CAE    .
 J0Z      HAG    CAG    .      .
 J0Z      CAE    CAG    CAC    .
 J0Z      HAE    CAE    .      .
 J0Z      CAC    CAE    CAD    .
 J0Z      HAC    CAC    .      .
 J0Z      CAD    CAC    CAF    .
 J0Z      HAD    CAD    .      .
 J0Z      CAF    CAD    HAF    .
 J0Z      HAF    CAF    .      END
 J0Z      CAK    CAF    .    ADD
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
 J0Z      CAA    CAJ       single      1.500    0.020
 J0Z      CAJ    OAB       deloc       1.220    0.020
 J0Z      OAI    CAJ       deloc       1.454    0.020
 J0Z      CAH    OAI       single      1.426    0.020
 J0Z      CAK    CAH       single      1.511    0.020
 J0Z      CAK    CAF       double      1.390    0.020
 J0Z      CAG    CAK       single      1.390    0.020
 J0Z      CAF    CAD       single      1.390    0.020
 J0Z      CAD    CAC       double      1.390    0.020
 J0Z      CAC    CAE       single      1.390    0.020
 J0Z      CAE    CAG       double      1.390    0.020
 J0Z      HAA    CAA       single      1.059    0.020
 J0Z      HAAA   CAA       single      1.059    0.020
 J0Z      HAAB   CAA       single      1.059    0.020
 J0Z      HAH    CAH       single      1.092    0.020
 J0Z      HAHA   CAH       single      1.092    0.020
 J0Z      HAF    CAF       single      1.083    0.020
 J0Z      HAD    CAD       single      1.083    0.020
 J0Z      HAC    CAC       single      1.083    0.020
 J0Z      HAE    CAE       single      1.083    0.020
 J0Z      HAG    CAG       single      1.083    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
 J0Z      OAB    CAJ    CAA     123.000    3.000
 J0Z      OAB    CAJ    OAI     119.000    3.000
 J0Z      CAA    CAJ    OAI     120.000    3.000
 J0Z      CAJ    CAA    HAAB    109.470    3.000
 J0Z      CAJ    CAA    HAAA    109.470    3.000
 J0Z      CAJ    CAA    HAA     109.470    3.000
 J0Z      HAAB   CAA    HAAA    109.470    3.000
 J0Z      HAAB   CAA    HAA     109.470    3.000
 J0Z      HAAA   CAA    HAA     109.470    3.000
 J0Z      CAJ    OAI    CAH     120.000    3.000
 J0Z      OAI    CAH    HAH     109.470    3.000
 J0Z      OAI    CAH    HAHA    109.470    3.000
 J0Z      OAI    CAH    CAK     109.470    3.000
 J0Z      HAH    CAH    HAHA    107.900    3.000
 J0Z      HAH    CAH    CAK     109.470    3.000
 J0Z      HAHA   CAH    CAK     109.470    3.000
 J0Z      CAH    CAK    CAG     120.000    3.000
 J0Z      CAH    CAK    CAF     120.000    3.000
 J0Z      CAG    CAK    CAF     120.000    3.000
 J0Z      CAK    CAG    HAG     120.000    3.000
 J0Z      CAK    CAG    CAE     120.000    3.000
 J0Z      HAG    CAG    CAE     120.000    3.000
 J0Z      CAG    CAE    HAE     120.000    3.000
 J0Z      CAG    CAE    CAC     120.000    3.000
 J0Z      HAE    CAE    CAC     120.000    3.000
 J0Z      CAE    CAC    HAC     120.000    3.000
 J0Z      CAE    CAC    CAD     120.000    3.000
 J0Z      HAC    CAC    CAD     120.000    3.000
 J0Z      CAC    CAD    HAD     120.000    3.000
 J0Z      CAC    CAD    CAF     120.000    3.000
 J0Z      HAD    CAD    CAF     120.000    3.000
 J0Z      CAD    CAF    HAF     120.000    3.000
 J0Z      CAD    CAF    CAK     120.000    3.000
 J0Z      HAF    CAF    CAK     120.000    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
 J0Z      var_1    OAB    CAJ    CAA    HAA        0.039   20.000   1
 J0Z      var_2    OAB    CAJ    OAI    CAH       -0.019   20.000   1
 J0Z      var_3    CAJ    OAI    CAH    CAK      179.998   20.000   1
 J0Z      var_4    OAI    CAH    CAK    CAG      -90.304   20.000   2
 J0Z      CONST_1  CAH    CAK    CAF    CAD      180.000    0.000   0
 J0Z      CONST_2  CAH    CAK    CAG    CAE      180.000    0.000   0
 J0Z      CONST_3  CAK    CAG    CAE    CAC        0.000    0.000   0
 J0Z      CONST_4  CAG    CAE    CAC    CAD        0.000    0.000   0
 J0Z      CONST_5  CAE    CAC    CAD    CAF        0.000    0.000   0
 J0Z      CONST_6  CAC    CAD    CAF    CAK        0.000    0.000   0
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
 J0Z      plan-1    CAJ       0.020
 J0Z      plan-1    CAA       0.020
 J0Z      plan-1    OAB       0.020
 J0Z      plan-1    OAI       0.020
 J0Z      plan-2    CAK       0.020
 J0Z      plan-2    CAH       0.020
 J0Z      plan-2    CAF       0.020
 J0Z      plan-2    CAG       0.020
 J0Z      plan-2    CAD       0.020
 J0Z      plan-2    CAC       0.020
 J0Z      plan-2    CAE       0.020
 J0Z      plan-2    HAF       0.020
 J0Z      plan-2    HAD       0.020
 J0Z      plan-2    HAC       0.020
 J0Z      plan-2    HAE       0.020
 J0Z      plan-2    HAG       0.020
# ------------------------------------------------------
