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
CFH      CFH '1,1,1,3,3,3-hexafluoropropan-2-ol   ' non-polymer        12  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFH
#
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
 CFH           F9     F    F         0.000      0.000    0.000    0.000
 CFH           C3     C    CT        0.000     -0.714   -0.126   -1.196
 CFH           F10    F    F         0.000     -0.893   -1.480   -1.492
 CFH           F8     F    F         0.000     -0.001    0.488   -2.231
 CFH           C2     C    CH1       0.000     -2.079    0.550   -1.048
 CFH           H2     H    H         0.000     -2.640    0.452   -1.988
 CFH           O4     O    OH1       0.000     -1.895    1.934   -0.745
 CFH           HO4    H    H         0.000     -1.402    2.019    0.082
 CFH           C1     C    CT        0.000     -2.859   -0.122    0.084
 CFH           F7     F    F         0.000     -4.107    0.496    0.219
 CFH           F5     F    F         0.000     -2.145    0.004    1.280
 CFH           F6     F    F         0.000     -3.039   -1.476   -0.212
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
 CFH      F9     n/a    C3     START
 CFH      C3     F9     C2     .
 CFH      F10    C3     .      .
 CFH      F8     C3     .      .
 CFH      C2     C3     C1     .
 CFH      H2     C2     .      .
 CFH      O4     C2     HO4    .
 CFH      HO4    O4     .      .
 CFH      C1     C2     F6     .
 CFH      F7     C1     .      .
 CFH      F5     C1     .      .
 CFH      F6     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
 CFH      F7     C1        single      1.320    0.020
 CFH      F5     C1        single      1.320    0.020
 CFH      F6     C1        single      1.320    0.020
 CFH      C1     C2        single      1.524    0.020
 CFH      O4     C2        single      1.432    0.020
 CFH      C2     C3        single      1.524    0.020
 CFH      F10    C3        single      1.320    0.020
 CFH      F8     C3        single      1.320    0.020
 CFH      C3     F9        single      1.320    0.020
 CFH      H2     C2        single      1.099    0.020
 CFH      HO4    O4        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
 CFH      F9     C3     F10     109.470    3.000
 CFH      F9     C3     F8      109.470    3.000
 CFH      F9     C3     C2      109.470    3.000
 CFH      F10    C3     F8      109.470    3.000
 CFH      F10    C3     C2      109.470    3.000
 CFH      F8     C3     C2      109.470    3.000
 CFH      C3     C2     H2      108.340    3.000
 CFH      C3     C2     O4      109.470    3.000
 CFH      C3     C2     C1      109.500    3.000
 CFH      H2     C2     O4      109.470    3.000
 CFH      H2     C2     C1      108.340    3.000
 CFH      O4     C2     C1      109.470    3.000
 CFH      C2     O4     HO4     109.470    3.000
 CFH      C2     C1     F7      109.470    3.000
 CFH      C2     C1     F5      109.470    3.000
 CFH      C2     C1     F6      109.470    3.000
 CFH      F7     C1     F5      109.470    3.000
 CFH      F7     C1     F6      109.470    3.000
 CFH      F5     C1     F6      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
 CFH      var_1    F9     C3     C2     C1       -60.064   20.000   1
 CFH      var_2    C3     C2     O4     HO4      -59.985   20.000   1
 CFH      var_3    C3     C2     C1     F6       -59.970   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
 CFH      chir_01  C1     F7     F5     F6        negativ
 CFH      chir_02  C2     C1     O4     C3        negativ
 CFH      chir_03  C3     C2     F10    F8        negativ
# ------------------------------------------------------
