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
ETF      ETF 'TRIFLUOROETHANOL                    ' non-polymer         9   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ETF
#
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
 ETF           F3     F    F         0.000      0.000    0.000    0.000
 ETF           C1     C    CT        0.000     -0.929   -0.725    0.752
 ETF           F1     F    F         0.000     -0.407   -1.989    1.046
 ETF           F2     F    F         0.000     -2.112   -0.867    0.022
 ETF           C2     C    CH2       0.000     -1.221    0.020    2.056
 ETF           H21    H    H         0.000     -0.296    0.129    2.627
 ETF           H22    H    H         0.000     -1.945   -0.547    2.644
 ETF           O      O    OH1       0.000     -1.754    1.312    1.758
 ETF           HO     H    H         0.000     -1.939    1.782    2.582
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
 ETF      F3     n/a    C1     START
 ETF      C1     F3     C2     .
 ETF      F1     C1     .      .
 ETF      F2     C1     .      .
 ETF      C2     C1     O      .
 ETF      H21    C2     .      .
 ETF      H22    C2     .      .
 ETF      O      C2     HO     .
 ETF      HO     O      .      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
 ETF      C2     C1        single      1.524    0.020
 ETF      F1     C1        single      1.320    0.020
 ETF      F2     C1        single      1.320    0.020
 ETF      C1     F3        single      1.320    0.020
 ETF      O      C2        single      1.432    0.020
 ETF      H21    C2        single      1.092    0.020
 ETF      H22    C2        single      1.092    0.020
 ETF      HO     O         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
 ETF      F3     C1     F1      109.470    3.000
 ETF      F3     C1     F2      109.470    3.000
 ETF      F3     C1     C2      109.470    3.000
 ETF      F1     C1     F2      109.470    3.000
 ETF      F1     C1     C2      109.470    3.000
 ETF      F2     C1     C2      109.470    3.000
 ETF      C1     C2     H21     109.470    3.000
 ETF      C1     C2     H22     109.470    3.000
 ETF      C1     C2     O       109.470    3.000
 ETF      H21    C2     H22     107.900    3.000
 ETF      H21    C2     O       109.470    3.000
 ETF      H22    C2     O       109.470    3.000
 ETF      C2     O      HO      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
 ETF      var_1    F3     C1     C2     O         60.008   20.000   1
 ETF      var_2    C1     C2     O      HO       179.934   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
 ETF      chir_01  C1     C2     F1     F2        negativ
# ------------------------------------------------------
