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
3OC      3OC '(1R)-3-oxocyclohexanecarboxylic acid' non-polymer        19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3OC
#
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
 3OC           OAB    O    OC       -0.500      0.000    0.000    0.000
 3OC           CAI    C    C         0.000     -0.904   -0.848   -0.168
 3OC           OAC    O    OC       -0.500     -0.638   -1.948   -0.701
 3OC           CAJ    C    CH1       0.000     -2.313   -0.546    0.274
 3OC           HAJ    H    H         0.000     -2.325   -0.355    1.356
 3OC           CAF    C    CH2       0.000     -3.215   -1.740   -0.043
 3OC           HAFA   H    H         0.000     -2.809   -2.635    0.433
 3OC           HAF    H    H         0.000     -3.248   -1.889   -1.125
 3OC           CAG    C    CH2       0.000     -2.827    0.692   -0.470
 3OC           HAG    H    H         0.000     -2.732    0.544   -1.548
 3OC           HAGA   H    H         0.000     -2.251    1.571   -0.172
 3OC           CAH    C    C         0.000     -4.283    0.897   -0.113
 3OC           OAA    O    O         0.000     -4.679    1.970    0.275
 3OC           CAE    C    CH2       0.000     -5.227   -0.274   -0.255
 3OC           HAE    H    H         0.000     -5.359   -0.520   -1.311
 3OC           HAEA   H    H         0.000     -6.196   -0.025    0.182
 3OC           CAD    C    CH2       0.000     -4.627   -1.477    0.481
 3OC           HADA   H    H         0.000     -5.251   -2.357    0.309
 3OC           HAD    H    H         0.000     -4.586   -1.265    1.551
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
 3OC      OAB    n/a    CAI    START
 3OC      CAI    OAB    CAJ    .
 3OC      OAC    CAI    .      .
 3OC      CAJ    CAI    CAG    .
 3OC      HAJ    CAJ    .      .
 3OC      CAF    CAJ    HAF    .
 3OC      HAFA   CAF    .      .
 3OC      HAF    CAF    .      .
 3OC      CAG    CAJ    CAH    .
 3OC      HAG    CAG    .      .
 3OC      HAGA   CAG    .      .
 3OC      CAH    CAG    CAE    .
 3OC      OAA    CAH    .      .
 3OC      CAE    CAH    CAD    .
 3OC      HAE    CAE    .      .
 3OC      HAEA   CAE    .      .
 3OC      CAD    CAE    HAD    .
 3OC      HADA   CAD    .      .
 3OC      HAD    CAD    .      END
 3OC      CAF    CAD    .    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
 3OC      CAF    CAD       single      1.524    0.020
 3OC      CAF    CAJ       single      1.524    0.020
 3OC      CAD    CAE       single      1.524    0.020
 3OC      CAE    CAH       single      1.510    0.020
 3OC      OAA    CAH       double      1.220    0.020
 3OC      CAH    CAG       single      1.510    0.020
 3OC      CAG    CAJ       single      1.524    0.020
 3OC      CAJ    CAI       single      1.500    0.020
 3OC      OAC    CAI       deloc       1.250    0.020
 3OC      CAI    OAB       deloc       1.250    0.020
 3OC      HAF    CAF       single      1.092    0.020
 3OC      HAFA   CAF       single      1.092    0.020
 3OC      HAD    CAD       single      1.092    0.020
 3OC      HADA   CAD       single      1.092    0.020
 3OC      HAE    CAE       single      1.092    0.020
 3OC      HAEA   CAE       single      1.092    0.020
 3OC      HAG    CAG       single      1.092    0.020
 3OC      HAGA   CAG       single      1.092    0.020
 3OC      HAJ    CAJ       single      1.099    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
 3OC      OAB    CAI    OAC     123.000    3.000
 3OC      OAB    CAI    CAJ     118.500    3.000
 3OC      OAC    CAI    CAJ     118.500    3.000
 3OC      CAI    CAJ    HAJ     108.810    3.000
 3OC      CAI    CAJ    CAF     109.470    3.000
 3OC      CAI    CAJ    CAG     109.470    3.000
 3OC      HAJ    CAJ    CAF     108.340    3.000
 3OC      HAJ    CAJ    CAG     108.340    3.000
 3OC      CAF    CAJ    CAG     109.470    3.000
 3OC      CAJ    CAF    HAFA    109.470    3.000
 3OC      CAJ    CAF    HAF     109.470    3.000
 3OC      CAJ    CAF    CAD     111.000    3.000
 3OC      HAFA   CAF    HAF     107.900    3.000
 3OC      HAFA   CAF    CAD     109.470    3.000
 3OC      HAF    CAF    CAD     109.470    3.000
 3OC      CAJ    CAG    HAG     109.470    3.000
 3OC      CAJ    CAG    HAGA    109.470    3.000
 3OC      CAJ    CAG    CAH     109.470    3.000
 3OC      HAG    CAG    HAGA    107.900    3.000
 3OC      HAG    CAG    CAH     109.470    3.000
 3OC      HAGA   CAG    CAH     109.470    3.000
 3OC      CAG    CAH    OAA     120.500    3.000
 3OC      CAG    CAH    CAE     120.000    3.000
 3OC      OAA    CAH    CAE     120.500    3.000
 3OC      CAH    CAE    HAE     109.470    3.000
 3OC      CAH    CAE    HAEA    109.470    3.000
 3OC      CAH    CAE    CAD     109.470    3.000
 3OC      HAE    CAE    HAEA    107.900    3.000
 3OC      HAE    CAE    CAD     109.470    3.000
 3OC      HAEA   CAE    CAD     109.470    3.000
 3OC      CAE    CAD    HADA    109.470    3.000
 3OC      CAE    CAD    HAD     109.470    3.000
 3OC      CAE    CAD    CAF     111.000    3.000
 3OC      HADA   CAD    HAD     107.900    3.000
 3OC      HADA   CAD    CAF     109.470    3.000
 3OC      HAD    CAD    CAF     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
 3OC      var_1    OAB    CAI    CAJ    CAG       60.107   20.000   3
 3OC      var_2    CAI    CAJ    CAF    CAD      180.000   20.000   3
 3OC      var_3    CAJ    CAF    CAD    CAE       60.000   20.000   3
 3OC      var_4    CAI    CAJ    CAG    CAH      180.000   20.000   3
 3OC      var_5    CAJ    CAG    CAH    CAE      -60.000   20.000   3
 3OC      var_6    CAG    CAH    CAE    CAD       60.000   20.000   3
 3OC      var_7    CAH    CAE    CAD    CAF      -60.000   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3OC      chir_01  CAJ    CAF    CAG    CAI       positiv
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
 3OC      plan-1    CAH       0.020
 3OC      plan-1    CAE       0.020
 3OC      plan-1    OAA       0.020
 3OC      plan-1    CAG       0.020
 3OC      plan-2    CAI       0.020
 3OC      plan-2    CAJ       0.020
 3OC      plan-2    OAC       0.020
 3OC      plan-2    OAB       0.020
# ------------------------------------------------------
