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
F50      F50 'ETHANEPEROXOIC ACID                 ' non-polymer         9   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_F50
#
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
 F50           O      O    O        -0.500      0.000    0.000    0.000
 F50           C      C    C         0.000     -0.819   -0.946    0.000
 F50           CH3    C    CH3       0.000     -0.327   -2.370    0.000
 F50           HH33   H    H         0.000     -1.029   -2.987   -0.499
 F50           HH32   H    H         0.000      0.606   -2.423   -0.500
 F50           HH31   H    H         0.000     -0.211   -2.705    0.998
 F50           OXT    O    O2       -0.500     -2.047   -0.709    0.000
 F50           OX1    O    OH1       0.000     -2.549    0.500    0.000
 F50           HX1    H    H         0.000     -3.499    0.606    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
 F50      O      n/a    C      START
 F50      C      O      OXT    .
 F50      CH3    C      HH31   .
 F50      HH33   CH3    .      .
 F50      HH32   CH3    .      .
 F50      HH31   CH3    .      .
 F50      OXT    C      OX1    .
 F50      OX1    OXT    HX1    .
 F50      HX1    OX1    .      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
 F50      C      O         deloc       1.220    0.020
 F50      OXT    C         deloc       1.454    0.020
 F50      CH3    C         single      1.500    0.020
 F50      OX1    OXT       single      1.369    0.020
 F50      HX1    OX1       single      0.967    0.020
 F50      HH31   CH3       single      1.059    0.020
 F50      HH32   CH3       single      1.059    0.020
 F50      HH33   CH3       single      1.059    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
 F50      O      C      CH3     123.000    3.000
 F50      O      C      OXT     119.000    3.000
 F50      CH3    C      OXT     120.000    3.000
 F50      C      CH3    HH33    109.470    3.000
 F50      C      CH3    HH32    109.470    3.000
 F50      C      CH3    HH31    109.470    3.000
 F50      HH33   CH3    HH32    109.470    3.000
 F50      HH33   CH3    HH31    109.470    3.000
 F50      HH32   CH3    HH31    109.470    3.000
 F50      C      OXT    OX1     120.000    3.000
 F50      OXT    OX1    HX1     120.000    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
 F50      var_1    O      C      CH3    HH31      89.977   20.000   1
 F50      var_2    O      C      OXT    OX1        0.000   20.000   1
 F50      var_3    C      OXT    OX1    HX1      180.000   20.000   1
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
 F50      plan-1    C         0.020
 F50      plan-1    O         0.000
 F50      plan-1    OXT       0.000
 F50      plan-1    CH3       0.000
# ------------------------------------------------------
