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
TFA      TFA 'trifluoroacetic acid                ' non-polymer         7   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TFA
#
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
 TFA           OXT    O    OC       -0.500      0.000    0.000    0.000
 TFA           C1     C    C         0.000     -1.014    0.733   -0.002
 TFA           O      O    OC       -0.500     -0.887    1.977    0.000
 TFA           C2     C    CT        0.000     -2.389    0.116    0.000
 TFA           F1     F    F         0.000     -3.355    1.128    0.004
 TFA           F2     F    F         0.000     -2.547   -0.674   -1.143
 TFA           F3     F    F         0.000     -2.542   -0.679    1.141
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
 TFA      OXT    n/a    C1     START
 TFA      C1     OXT    C2     .
 TFA      O      C1     .      .
 TFA      C2     C1     F3     .
 TFA      F1     C2     .      .
 TFA      F2     C2     .      .
 TFA      F3     C2     .      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
 TFA      C2     C1        single      1.507    0.020
 TFA      O      C1        deloc       1.250    0.020
 TFA      C1     OXT       deloc       1.250    0.020
 TFA      F1     C2        single      1.320    0.020
 TFA      F2     C2        single      1.320    0.020
 TFA      F3     C2        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
 TFA      OXT    C1     O       123.000    3.000
 TFA      OXT    C1     C2      118.500    3.000
 TFA      O      C1     C2      118.500    3.000
 TFA      C1     C2     F1      109.470    3.000
 TFA      C1     C2     F2      109.470    3.000
 TFA      C1     C2     F3      109.470    3.000
 TFA      F1     C2     F2      109.470    3.000
 TFA      F1     C2     F3      109.470    3.000
 TFA      F2     C2     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
 TFA      var_1    OXT    C1     C2     F3        59.719   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
 TFA      chir_01  C2     C1     F1     F2        negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TFA      plan-1    C1        0.020
 TFA      plan-1    C2        0.000
 TFA      plan-1    O         0.000
 TFA      plan-1    OXT       0.000
# ------------------------------------------------------
