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
FAC      FAC '1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL   ' non-polymer        13  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FAC
#
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
 FAC           F6     F    F         0.000      0.000    0.000    0.000
 FAC           C2     C    CT        0.000     -1.114   -0.730    0.426
 FAC           F4     F    F         0.000     -1.187   -0.695    1.822
 FAC           F5     F    F         0.000     -0.994   -2.057    0.000
 FAC           C      C    CT        0.000     -2.383   -0.117   -0.167
 FAC           O1     O    OH1       0.000     -2.506    1.238    0.268
 FAC           H1     H    H         0.000     -1.736    1.742   -0.027
 FAC           O2     O    OH1       0.000     -3.521   -0.862    0.268
 FAC           H2     H    H         0.000     -3.437   -1.779   -0.027
 FAC           C1     C    CT        0.000     -2.302   -0.156   -1.694
 FAC           F1     F    F         0.000     -3.462    0.404   -2.238
 FAC           F2     F    F         0.000     -1.188    0.574   -2.121
 FAC           F3     F    F         0.000     -2.182   -1.482   -2.121
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
 FAC      F6     n/a    C2     START
 FAC      C2     F6     C      .
 FAC      F4     C2     .      .
 FAC      F5     C2     .      .
 FAC      C      C2     C1     .
 FAC      O1     C      H1     .
 FAC      H1     O1     .      .
 FAC      O2     C      H2     .
 FAC      H2     O2     .      .
 FAC      C1     C      F3     .
 FAC      F1     C1     .      .
 FAC      F2     C1     .      .
 FAC      F3     C1     .      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
 FAC      O1     C         single      1.432    0.020
 FAC      O2     C         single      1.432    0.020
 FAC      C1     C         single      1.524    0.020
 FAC      C      C2        single      1.524    0.020
 FAC      H1     O1        single      0.967    0.020
 FAC      H2     O2        single      0.967    0.020
 FAC      F1     C1        single      1.320    0.020
 FAC      F2     C1        single      1.320    0.020
 FAC      F3     C1        single      1.320    0.020
 FAC      F4     C2        single      1.320    0.020
 FAC      F5     C2        single      1.320    0.020
 FAC      C2     F6        single      1.320    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
 FAC      F6     C2     F4      109.470    3.000
 FAC      F6     C2     F5      109.470    3.000
 FAC      F6     C2     C       109.470    3.000
 FAC      F4     C2     F5      109.470    3.000
 FAC      F4     C2     C       109.470    3.000
 FAC      F5     C2     C       109.470    3.000
 FAC      C2     C      O1      109.470    3.000
 FAC      C2     C      O2      109.470    3.000
 FAC      C2     C      C1      111.000    3.000
 FAC      O1     C      O2      109.470    3.000
 FAC      O1     C      C1      109.470    3.000
 FAC      O2     C      C1      109.470    3.000
 FAC      C      O1     H1      109.470    3.000
 FAC      C      O2     H2      109.470    3.000
 FAC      C      C1     F1      109.470    3.000
 FAC      C      C1     F2      109.470    3.000
 FAC      C      C1     F3      109.470    3.000
 FAC      F1     C1     F2      109.470    3.000
 FAC      F1     C1     F3      109.470    3.000
 FAC      F2     C1     F3      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
 FAC      var_1    F6     C2     C      C1        60.014   20.000   1
 FAC      var_2    C2     C      O1     H1        60.010   20.000   1
 FAC      var_3    C2     C      O2     H2       -60.010   20.000   1
 FAC      var_4    C2     C      C1     F3        60.014   20.000   1
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
 FAC      chir_01  C      O1     O2     C1        negativ
 FAC      chir_02  C1     C      F1     F2        negativ
 FAC      chir_03  C2     C      F4     F5        negativ
# ------------------------------------------------------
