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
HE2      HE2 'HEXAN-1-OL                          ' non-polymer        21   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HE2
#
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
 HE2           OAB    O    OH1       0.000      0.000    0.000    0.000
 HE2           HAB    H    H         0.000      0.711    0.655    0.000
 HE2           CAD    C    CH2       0.000     -1.262    0.668    0.000
 HE2           HAD1   H    H         0.000     -1.341    1.295   -0.891
 HE2           HAD2   H    H         0.000     -1.341    1.295    0.891
 HE2           CAF    C    CH2       0.000     -2.389   -0.367    0.000
 HE2           HAF1   H    H         0.000     -2.307   -0.992    0.891
 HE2           HAF2   H    H         0.000     -2.307   -0.992   -0.891
 HE2           CAG    C    CH2       0.000     -3.741    0.349    0.000
 HE2           HAG1   H    H         0.000     -3.821    0.975   -0.891
 HE2           HAG2   H    H         0.000     -3.821    0.975    0.891
 HE2           CAE    C    CH2       0.000     -4.867   -0.687    0.000
 HE2           HAE1   H    H         0.000     -4.785   -1.312    0.891
 HE2           HAE2   H    H         0.000     -4.785   -1.312   -0.891
 HE2           CAC    C    CH2       0.000     -6.219    0.030    0.000
 HE2           HAC1   H    H         0.000     -6.298    0.656   -0.891
 HE2           HAC2   H    H         0.000     -6.298    0.656    0.891
 HE2           CAA    C    CH3       0.000     -7.345   -1.006    0.000
 HE2           HAA3   H    H         0.000     -7.270   -1.615   -0.865
 HE2           HAA2   H    H         0.000     -7.270   -1.615    0.865
 HE2           HAA1   H    H         0.000     -8.284   -0.513    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
 HE2      OAB    n/a    CAD    START
 HE2      HAB    OAB    .      .
 HE2      CAD    OAB    CAF    .
 HE2      HAD1   CAD    .      .
 HE2      HAD2   CAD    .      .
 HE2      CAF    CAD    CAG    .
 HE2      HAF1   CAF    .      .
 HE2      HAF2   CAF    .      .
 HE2      CAG    CAF    CAE    .
 HE2      HAG1   CAG    .      .
 HE2      HAG2   CAG    .      .
 HE2      CAE    CAG    CAC    .
 HE2      HAE1   CAE    .      .
 HE2      HAE2   CAE    .      .
 HE2      CAC    CAE    CAA    .
 HE2      HAC1   CAC    .      .
 HE2      HAC2   CAC    .      .
 HE2      CAA    CAC    HAA1   .
 HE2      HAA3   CAA    .      .
 HE2      HAA2   CAA    .      .
 HE2      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
 HE2      CAA    CAC       single      1.513    0.020
 HE2      HAA1   CAA       single      1.059    0.020
 HE2      HAA2   CAA       single      1.059    0.020
 HE2      HAA3   CAA       single      1.059    0.020
 HE2      CAC    CAE       single      1.524    0.020
 HE2      HAC1   CAC       single      1.092    0.020
 HE2      HAC2   CAC       single      1.092    0.020
 HE2      CAE    CAG       single      1.524    0.020
 HE2      HAE1   CAE       single      1.092    0.020
 HE2      HAE2   CAE       single      1.092    0.020
 HE2      CAG    CAF       single      1.524    0.020
 HE2      HAG1   CAG       single      1.092    0.020
 HE2      HAG2   CAG       single      1.092    0.020
 HE2      CAF    CAD       single      1.524    0.020
 HE2      HAF1   CAF       single      1.092    0.020
 HE2      HAF2   CAF       single      1.092    0.020
 HE2      CAD    OAB       single      1.432    0.020
 HE2      HAD1   CAD       single      1.092    0.020
 HE2      HAD2   CAD       single      1.092    0.020
 HE2      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
 HE2      HAB    OAB    CAD     109.470    3.000
 HE2      OAB    CAD    HAD1    109.470    3.000
 HE2      OAB    CAD    HAD2    109.470    3.000
 HE2      OAB    CAD    CAF     109.470    3.000
 HE2      HAD1   CAD    HAD2    107.900    3.000
 HE2      HAD1   CAD    CAF     109.470    3.000
 HE2      HAD2   CAD    CAF     109.470    3.000
 HE2      CAD    CAF    HAF1    109.470    3.000
 HE2      CAD    CAF    HAF2    109.470    3.000
 HE2      CAD    CAF    CAG     111.000    3.000
 HE2      HAF1   CAF    HAF2    107.900    3.000
 HE2      HAF1   CAF    CAG     109.470    3.000
 HE2      HAF2   CAF    CAG     109.470    3.000
 HE2      CAF    CAG    HAG1    109.470    3.000
 HE2      CAF    CAG    HAG2    109.470    3.000
 HE2      CAF    CAG    CAE     111.000    3.000
 HE2      HAG1   CAG    HAG2    107.900    3.000
 HE2      HAG1   CAG    CAE     109.470    3.000
 HE2      HAG2   CAG    CAE     109.470    3.000
 HE2      CAG    CAE    HAE1    109.470    3.000
 HE2      CAG    CAE    HAE2    109.470    3.000
 HE2      CAG    CAE    CAC     111.000    3.000
 HE2      HAE1   CAE    HAE2    107.900    3.000
 HE2      HAE1   CAE    CAC     109.470    3.000
 HE2      HAE2   CAE    CAC     109.470    3.000
 HE2      CAE    CAC    HAC1    109.470    3.000
 HE2      CAE    CAC    HAC2    109.470    3.000
 HE2      CAE    CAC    CAA     111.000    3.000
 HE2      HAC1   CAC    HAC2    107.900    3.000
 HE2      HAC1   CAC    CAA     109.470    3.000
 HE2      HAC2   CAC    CAA     109.470    3.000
 HE2      CAC    CAA    HAA3    109.470    3.000
 HE2      CAC    CAA    HAA2    109.470    3.000
 HE2      CAC    CAA    HAA1    109.470    3.000
 HE2      HAA3   CAA    HAA2    109.470    3.000
 HE2      HAA3   CAA    HAA1    109.470    3.000
 HE2      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
 HE2      var_1    HAB    OAB    CAD    CAF      180.000   20.000   1
 HE2      var_2    OAB    CAD    CAF    CAG      180.000   20.000   3
 HE2      var_3    CAD    CAF    CAG    CAE      180.000   20.000   3
 HE2      var_4    CAF    CAG    CAE    CAC      180.000   20.000   3
 HE2      var_5    CAG    CAE    CAC    CAA      180.000   20.000   3
 HE2      var_6    CAE    CAC    CAA    HAA1     180.000   20.000   3
# ------------------------------------------------------
