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
PE9      PE9 'PENTAN-1-OL                         ' non-polymer        18   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PE9
#
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
 PE9           OAB    O    OH1       0.000      0.000    0.000    0.000
 PE9           HAB    H    H         0.000      0.682   -0.685    0.000
 PE9           CAD    C    CH2       0.000     -1.291   -0.614    0.000
 PE9           HAD1   H    H         0.000     -1.397   -1.236    0.891
 PE9           HAD2   H    H         0.000     -1.397   -1.236   -0.891
 PE9           CAF    C    CH2       0.000     -2.370    0.469    0.000
 PE9           HAF1   H    H         0.000     -2.262    1.091   -0.891
 PE9           HAF2   H    H         0.000     -2.262    1.091    0.891
 PE9           CAE    C    CH2       0.000     -3.752   -0.188    0.000
 PE9           HAE1   H    H         0.000     -3.858   -0.810    0.891
 PE9           HAE2   H    H         0.000     -3.858   -0.810   -0.891
 PE9           CAC    C    CH2       0.000     -4.832    0.896    0.000
 PE9           HAC1   H    H         0.000     -4.724    1.518   -0.891
 PE9           HAC2   H    H         0.000     -4.724    1.518    0.891
 PE9           CAA    C    CH3       0.000     -6.214    0.239    0.000
 PE9           HAA3   H    H         0.000     -6.321   -0.365   -0.865
 PE9           HAA2   H    H         0.000     -6.321   -0.365    0.865
 PE9           HAA1   H    H         0.000     -6.965    0.987    0.000
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
 PE9      OAB    n/a    CAD    START
 PE9      HAB    OAB    .      .
 PE9      CAD    OAB    CAF    .
 PE9      HAD1   CAD    .      .
 PE9      HAD2   CAD    .      .
 PE9      CAF    CAD    CAE    .
 PE9      HAF1   CAF    .      .
 PE9      HAF2   CAF    .      .
 PE9      CAE    CAF    CAC    .
 PE9      HAE1   CAE    .      .
 PE9      HAE2   CAE    .      .
 PE9      CAC    CAE    CAA    .
 PE9      HAC1   CAC    .      .
 PE9      HAC2   CAC    .      .
 PE9      CAA    CAC    HAA1   .
 PE9      HAA3   CAA    .      .
 PE9      HAA2   CAA    .      .
 PE9      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
 PE9      CAA    CAC       single      1.513    0.020
 PE9      HAA1   CAA       single      1.059    0.020
 PE9      HAA2   CAA       single      1.059    0.020
 PE9      HAA3   CAA       single      1.059    0.020
 PE9      CAC    CAE       single      1.524    0.020
 PE9      HAC1   CAC       single      1.092    0.020
 PE9      HAC2   CAC       single      1.092    0.020
 PE9      CAE    CAF       single      1.524    0.020
 PE9      HAE1   CAE       single      1.092    0.020
 PE9      HAE2   CAE       single      1.092    0.020
 PE9      CAF    CAD       single      1.524    0.020
 PE9      HAF1   CAF       single      1.092    0.020
 PE9      HAF2   CAF       single      1.092    0.020
 PE9      CAD    OAB       single      1.432    0.020
 PE9      HAD1   CAD       single      1.092    0.020
 PE9      HAD2   CAD       single      1.092    0.020
 PE9      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
 PE9      HAB    OAB    CAD     109.470    3.000
 PE9      OAB    CAD    HAD1    109.470    3.000
 PE9      OAB    CAD    HAD2    109.470    3.000
 PE9      OAB    CAD    CAF     109.470    3.000
 PE9      HAD1   CAD    HAD2    107.900    3.000
 PE9      HAD1   CAD    CAF     109.470    3.000
 PE9      HAD2   CAD    CAF     109.470    3.000
 PE9      CAD    CAF    HAF1    109.470    3.000
 PE9      CAD    CAF    HAF2    109.470    3.000
 PE9      CAD    CAF    CAE     111.000    3.000
 PE9      HAF1   CAF    HAF2    107.900    3.000
 PE9      HAF1   CAF    CAE     109.470    3.000
 PE9      HAF2   CAF    CAE     109.470    3.000
 PE9      CAF    CAE    HAE1    109.470    3.000
 PE9      CAF    CAE    HAE2    109.470    3.000
 PE9      CAF    CAE    CAC     111.000    3.000
 PE9      HAE1   CAE    HAE2    107.900    3.000
 PE9      HAE1   CAE    CAC     109.470    3.000
 PE9      HAE2   CAE    CAC     109.470    3.000
 PE9      CAE    CAC    HAC1    109.470    3.000
 PE9      CAE    CAC    HAC2    109.470    3.000
 PE9      CAE    CAC    CAA     111.000    3.000
 PE9      HAC1   CAC    HAC2    107.900    3.000
 PE9      HAC1   CAC    CAA     109.470    3.000
 PE9      HAC2   CAC    CAA     109.470    3.000
 PE9      CAC    CAA    HAA3    109.470    3.000
 PE9      CAC    CAA    HAA2    109.470    3.000
 PE9      CAC    CAA    HAA1    109.470    3.000
 PE9      HAA3   CAA    HAA2    109.470    3.000
 PE9      HAA3   CAA    HAA1    109.470    3.000
 PE9      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
 PE9      var_1    HAB    OAB    CAD    CAF      180.000   20.000   1
 PE9      var_2    OAB    CAD    CAF    CAE      180.000   20.000   3
 PE9      var_3    CAD    CAF    CAE    CAC      180.000   20.000   3
 PE9      var_4    CAF    CAE    CAC    CAA      180.000   20.000   3
 PE9      var_5    CAE    CAC    CAA    HAA1     180.000   20.000   3
# ------------------------------------------------------
