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
OC9      OC9 'OCTAN-1-OL                          ' non-polymer        27   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OC9
#
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
 OC9           OAB    O    OH1       0.000      0.000    0.000    0.000
 OC9           HAB    H    H         0.000      0.736    0.627    0.002
 OC9           CAD    C    CH2       0.000     -1.236    0.717    0.003
 OC9           HAD1   H    H         0.000     -1.292    1.349   -0.886
 OC9           HAD2   H    H         0.000     -1.291    1.343    0.896
 OC9           CAF    C    CH2       0.000     -2.402   -0.274   -0.001
 OC9           HAF1   H    H         0.000     -2.344   -0.905    0.888
 OC9           HAF2   H    H         0.000     -2.345   -0.899   -0.894
 OC9           CAH    C    CH2       0.000     -3.725    0.495    0.002
 OC9           HAH1   H    H         0.000     -3.780    1.126   -0.887
 OC9           HAH2   H    H         0.000     -3.780    1.120    0.895
 OC9           CAI    C    CH2       0.000     -4.890   -0.496   -0.001
 OC9           HAI1   H    H         0.000     -4.832   -1.128    0.888
 OC9           HAI2   H    H         0.000     -4.832   -1.121   -0.895
 OC9           CAG    C    CH2       0.000     -6.214    0.272    0.001
 OC9           HAG1   H    H         0.000     -6.269    0.904   -0.888
 OC9           HAG2   H    H         0.000     -6.269    0.898    0.895
 OC9           CAE    C    CH2       0.000     -7.379   -0.719   -0.002
 OC9           HAE1   H    H         0.000     -7.322   -1.350    0.887
 OC9           HAE2   H    H         0.000     -7.322   -1.344   -0.895
 OC9           CAC    C    CH2       0.000     -8.702    0.049    0.001
 OC9           HAC1   H    H         0.000     -8.757    0.681   -0.888
 OC9           HAC2   H    H         0.000     -8.757    0.675    0.894
 OC9           CAA    C    CH3       0.000     -9.867   -0.942   -0.003
 OC9           HAA3   H    H         0.000     -9.815   -1.557    0.860
 OC9           HAA2   H    H         0.000    -10.786   -0.413    0.000
 OC9           HAA1   H    H         0.000     -9.816   -1.551   -0.870
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
 OC9      OAB    n/a    CAD    START
 OC9      HAB    OAB    .      .
 OC9      CAD    OAB    CAF    .
 OC9      HAD1   CAD    .      .
 OC9      HAD2   CAD    .      .
 OC9      CAF    CAD    CAH    .
 OC9      HAF1   CAF    .      .
 OC9      HAF2   CAF    .      .
 OC9      CAH    CAF    CAI    .
 OC9      HAH1   CAH    .      .
 OC9      HAH2   CAH    .      .
 OC9      CAI    CAH    CAG    .
 OC9      HAI1   CAI    .      .
 OC9      HAI2   CAI    .      .
 OC9      CAG    CAI    CAE    .
 OC9      HAG1   CAG    .      .
 OC9      HAG2   CAG    .      .
 OC9      CAE    CAG    CAC    .
 OC9      HAE1   CAE    .      .
 OC9      HAE2   CAE    .      .
 OC9      CAC    CAE    CAA    .
 OC9      HAC1   CAC    .      .
 OC9      HAC2   CAC    .      .
 OC9      CAA    CAC    HAA1   .
 OC9      HAA3   CAA    .      .
 OC9      HAA2   CAA    .      .
 OC9      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
 OC9      CAA    CAC       single      1.513    0.020
 OC9      HAA1   CAA       single      1.059    0.020
 OC9      HAA2   CAA       single      1.059    0.020
 OC9      HAA3   CAA       single      1.059    0.020
 OC9      CAC    CAE       single      1.524    0.020
 OC9      HAC1   CAC       single      1.092    0.020
 OC9      HAC2   CAC       single      1.092    0.020
 OC9      CAE    CAG       single      1.524    0.020
 OC9      HAE1   CAE       single      1.092    0.020
 OC9      HAE2   CAE       single      1.092    0.020
 OC9      CAG    CAI       single      1.524    0.020
 OC9      HAG1   CAG       single      1.092    0.020
 OC9      HAG2   CAG       single      1.092    0.020
 OC9      CAI    CAH       single      1.524    0.020
 OC9      HAI1   CAI       single      1.092    0.020
 OC9      HAI2   CAI       single      1.092    0.020
 OC9      CAH    CAF       single      1.524    0.020
 OC9      HAH1   CAH       single      1.092    0.020
 OC9      HAH2   CAH       single      1.092    0.020
 OC9      CAF    CAD       single      1.524    0.020
 OC9      HAF1   CAF       single      1.092    0.020
 OC9      HAF2   CAF       single      1.092    0.020
 OC9      CAD    OAB       single      1.432    0.020
 OC9      HAD1   CAD       single      1.092    0.020
 OC9      HAD2   CAD       single      1.092    0.020
 OC9      HAB    OAB       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
 OC9      HAB    OAB    CAD     109.470    3.000
 OC9      OAB    CAD    HAD1    109.470    3.000
 OC9      OAB    CAD    HAD2    109.470    3.000
 OC9      OAB    CAD    CAF     109.470    3.000
 OC9      HAD1   CAD    HAD2    107.900    3.000
 OC9      HAD1   CAD    CAF     109.470    3.000
 OC9      HAD2   CAD    CAF     109.470    3.000
 OC9      CAD    CAF    HAF1    109.470    3.000
 OC9      CAD    CAF    HAF2    109.470    3.000
 OC9      CAD    CAF    CAH     111.000    3.000
 OC9      HAF1   CAF    HAF2    107.900    3.000
 OC9      HAF1   CAF    CAH     109.470    3.000
 OC9      HAF2   CAF    CAH     109.470    3.000
 OC9      CAF    CAH    HAH1    109.470    3.000
 OC9      CAF    CAH    HAH2    109.470    3.000
 OC9      CAF    CAH    CAI     111.000    3.000
 OC9      HAH1   CAH    HAH2    107.900    3.000
 OC9      HAH1   CAH    CAI     109.470    3.000
 OC9      HAH2   CAH    CAI     109.470    3.000
 OC9      CAH    CAI    HAI1    109.470    3.000
 OC9      CAH    CAI    HAI2    109.470    3.000
 OC9      CAH    CAI    CAG     111.000    3.000
 OC9      HAI1   CAI    HAI2    107.900    3.000
 OC9      HAI1   CAI    CAG     109.470    3.000
 OC9      HAI2   CAI    CAG     109.470    3.000
 OC9      CAI    CAG    HAG1    109.470    3.000
 OC9      CAI    CAG    HAG2    109.470    3.000
 OC9      CAI    CAG    CAE     111.000    3.000
 OC9      HAG1   CAG    HAG2    107.900    3.000
 OC9      HAG1   CAG    CAE     109.470    3.000
 OC9      HAG2   CAG    CAE     109.470    3.000
 OC9      CAG    CAE    HAE1    109.470    3.000
 OC9      CAG    CAE    HAE2    109.470    3.000
 OC9      CAG    CAE    CAC     111.000    3.000
 OC9      HAE1   CAE    HAE2    107.900    3.000
 OC9      HAE1   CAE    CAC     109.470    3.000
 OC9      HAE2   CAE    CAC     109.470    3.000
 OC9      CAE    CAC    HAC1    109.470    3.000
 OC9      CAE    CAC    HAC2    109.470    3.000
 OC9      CAE    CAC    CAA     111.000    3.000
 OC9      HAC1   CAC    HAC2    107.900    3.000
 OC9      HAC1   CAC    CAA     109.470    3.000
 OC9      HAC2   CAC    CAA     109.470    3.000
 OC9      CAC    CAA    HAA3    109.470    3.000
 OC9      CAC    CAA    HAA2    109.470    3.000
 OC9      CAC    CAA    HAA1    109.470    3.000
 OC9      HAA3   CAA    HAA2    109.470    3.000
 OC9      HAA3   CAA    HAA1    109.470    3.000
 OC9      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
 OC9      var_1    HAB    OAB    CAD    CAF      179.998   20.000   1
 OC9      var_2    OAB    CAD    CAF    CAH     -179.992   20.000   3
 OC9      var_3    CAD    CAF    CAH    CAI      180.000   20.000   3
 OC9      var_4    CAF    CAH    CAI    CAG      180.000   20.000   3
 OC9      var_5    CAH    CAI    CAG    CAE      180.000   20.000   3
 OC9      var_6    CAI    CAG    CAE    CAC      180.000   20.000   3
 OC9      var_7    CAG    CAE    CAC    CAA     -180.000   20.000   3
 OC9      var_8    CAE    CAC    CAA    HAA1     -60.029   20.000   3
# ------------------------------------------------------
