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
JUG      JUG '5-hydroxynaphthalene-1,4-dione      ' non-polymer        19  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JUG
#
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
 JUG           OAB    O    O         0.000      0.000    0.000    0.000
 JUG           CAK    C    CR6       0.000     -1.206    0.149   -0.002
 JUG           CAG    C    CR16      0.000     -1.783    1.506   -0.002
 JUG           HAG    H    H         0.000     -1.125    2.366   -0.002
 JUG           CAF    C    CR16      0.000     -3.111    1.690   -0.004
 JUG           HAF    H    H         0.000     -3.511    2.696   -0.004
 JUG           CAM    C    CR66      0.000     -2.096   -1.026   -0.001
 JUG           CAI    C    CR6       0.000     -1.575   -2.321   -0.001
 JUG           OAC    O    OH1       0.000     -0.234   -2.517    0.000
 JUG           HOAC   H    H         0.000      0.083   -2.562    0.912
 JUG           CAE    C    CR16      0.000     -2.443   -3.414    0.016
 JUG           HAE    H    H         0.000     -2.042   -4.420    0.030
 JUG           CAD    C    CR16      0.000     -3.807   -3.219    0.014
 JUG           HAD    H    H         0.000     -4.471   -4.075    0.018
 JUG           CAH    C    CR16      0.000     -4.338   -1.936    0.008
 JUG           HAH    H    H         0.000     -5.412   -1.794    0.007
 JUG           CAL    C    CR66      0.000     -3.491   -0.835    0.003
 JUG           CAJ    C    CR6       0.000     -4.033    0.540   -0.004
 JUG           OAA    O    O         0.000     -5.234    0.721   -0.004
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
 JUG      OAB    n/a    CAK    START
 JUG      CAK    OAB    CAM    .
 JUG      CAG    CAK    CAF    .
 JUG      HAG    CAG    .      .
 JUG      CAF    CAG    HAF    .
 JUG      HAF    CAF    .      .
 JUG      CAM    CAK    CAI    .
 JUG      CAI    CAM    CAE    .
 JUG      OAC    CAI    HOAC   .
 JUG      HOAC   OAC    .      .
 JUG      CAE    CAI    CAD    .
 JUG      HAE    CAE    .      .
 JUG      CAD    CAE    CAH    .
 JUG      HAD    CAD    .      .
 JUG      CAH    CAD    CAL    .
 JUG      HAH    CAH    .      .
 JUG      CAL    CAH    CAJ    .
 JUG      CAJ    CAL    OAA    .
 JUG      OAA    CAJ    .      END
 JUG      CAJ    CAF    .    ADD
 JUG      CAM    CAL    .    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
 JUG      OAA    CAJ       double      1.250    0.020
 JUG      CAH    CAD       double      1.390    0.020
 JUG      CAL    CAH       single      1.390    0.020
 JUG      CAJ    CAL       single      1.490    0.020
 JUG      CAJ    CAF       single      1.390    0.020
 JUG      CAD    CAE       single      1.390    0.020
 JUG      CAM    CAL       double      1.490    0.020
 JUG      CAF    CAG       double      1.390    0.020
 JUG      CAE    CAI       double      1.390    0.020
 JUG      CAI    CAM       single      1.490    0.020
 JUG      CAM    CAK       single      1.490    0.020
 JUG      CAG    CAK       single      1.390    0.020
 JUG      OAC    CAI       single      1.362    0.020
 JUG      CAK    OAB       double      1.250    0.020
 JUG      HAF    CAF       single      1.083    0.020
 JUG      HAG    CAG       single      1.083    0.020
 JUG      HAH    CAH       single      1.083    0.020
 JUG      HAD    CAD       single      1.083    0.020
 JUG      HAE    CAE       single      1.083    0.020
 JUG      HOAC   OAC       single      0.967    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
 JUG      OAB    CAK    CAG     120.000    3.000
 JUG      OAB    CAK    CAM     120.000    3.000
 JUG      CAG    CAK    CAM     120.000    3.000
 JUG      CAK    CAG    HAG     120.000    3.000
 JUG      CAK    CAG    CAF     120.000    3.000
 JUG      HAG    CAG    CAF     120.000    3.000
 JUG      CAG    CAF    HAF     120.000    3.000
 JUG      CAG    CAF    CAJ     120.000    3.000
 JUG      HAF    CAF    CAJ     120.000    3.000
 JUG      CAK    CAM    CAI     120.000    3.000
 JUG      CAK    CAM    CAL     120.000    3.000
 JUG      CAI    CAM    CAL     120.000    3.000
 JUG      CAM    CAI    OAC     120.000    3.000
 JUG      CAM    CAI    CAE     120.000    3.000
 JUG      OAC    CAI    CAE     120.000    3.000
 JUG      CAI    OAC    HOAC    109.470    3.000
 JUG      CAI    CAE    HAE     120.000    3.000
 JUG      CAI    CAE    CAD     120.000    3.000
 JUG      HAE    CAE    CAD     120.000    3.000
 JUG      CAE    CAD    HAD     120.000    3.000
 JUG      CAE    CAD    CAH     120.000    3.000
 JUG      HAD    CAD    CAH     120.000    3.000
 JUG      CAD    CAH    HAH     120.000    3.000
 JUG      CAD    CAH    CAL     120.000    3.000
 JUG      HAH    CAH    CAL     120.000    3.000
 JUG      CAH    CAL    CAJ     120.000    3.000
 JUG      CAH    CAL    CAM     120.000    3.000
 JUG      CAJ    CAL    CAM     120.000    3.000
 JUG      CAL    CAJ    OAA     120.000    3.000
 JUG      CAL    CAJ    CAF     120.000    3.000
 JUG      OAA    CAJ    CAF     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
 JUG      CONST_1  OAB    CAK    CAG    CAF      180.000    0.000   0
 JUG      CONST_2  CAK    CAG    CAF    CAJ        0.000    0.000   0
 JUG      CONST_3  OAB    CAK    CAM    CAI        0.000    0.000   0
 JUG      CONST_4  CAK    CAM    CAL    CAH      180.000    0.000   0
 JUG      CONST_5  CAK    CAM    CAI    CAE      180.000    0.000   0
 JUG      var_1    CAM    CAI    OAC    HOAC      89.928   20.000   1
 JUG      CONST_6  CAM    CAI    CAE    CAD        0.000    0.000   0
 JUG      CONST_7  CAI    CAE    CAD    CAH        0.000    0.000   0
 JUG      CONST_8  CAE    CAD    CAH    CAL        0.000    0.000   0
 JUG      CONST_9  CAD    CAH    CAL    CAJ      180.000    0.000   0
 JUG      CONST_10 CAH    CAL    CAJ    OAA        0.000    0.000   0
 JUG      CONST_11 CAL    CAJ    CAF    CAG        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
 JUG      plan-1    CAJ       0.020
 JUG      plan-1    OAA       0.020
 JUG      plan-1    CAF       0.020
 JUG      plan-1    CAL       0.020
 JUG      plan-1    CAG       0.020
 JUG      plan-1    CAK       0.020
 JUG      plan-1    HAF       0.020
 JUG      plan-1    HAG       0.020
 JUG      plan-1    OAB       0.020
 JUG      plan-1    CAM       0.020
 JUG      plan-1    CAI       0.020
 JUG      plan-1    CAH       0.020
 JUG      plan-1    CAD       0.020
 JUG      plan-1    CAE       0.020
 JUG      plan-1    HAH       0.020
 JUG      plan-1    HAD       0.020
 JUG      plan-1    HAE       0.020
 JUG      plan-1    OAC       0.020
# ------------------------------------------------------
