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
OAF      OAF '2,2-difluoro-3,3-dihydroxybutanedioi' non-polymer        14  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAF
#
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
 OAF           O6     O    OC       -0.500      0.000    0.000    0.000
 OAF           C4     C    C         0.000     -0.665   -1.036    0.224
 OAF           O5     O    OC       -0.500     -0.102   -2.153    0.224
 OAF           C3     C    CT        0.000     -2.145   -0.937    0.494
 OAF           F1     F    F         0.000     -2.365   -0.899    1.876
 OAF           F2     F    F         0.000     -2.793   -2.051   -0.050
 OAF           C2     C    CT        0.000     -2.696    0.338   -0.146
 OAF           O3     O    OH1       0.000     -2.306    1.469    0.634
 OAF           HO3    H    H         0.000     -2.658    1.380    1.529
 OAF           O4     O    OH1       0.000     -2.177    0.469   -1.471
 OAF           HO4    H    H         0.000     -2.441   -0.298   -1.997
 OAF           C1     C    C         0.000     -4.200    0.261   -0.202
 OAF           O2     O    OC       -0.500     -4.757   -0.711   -0.758
 OAF           O1     O    OC       -0.500     -4.892    1.170    0.308
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
 OAF      O6     n/a    C4     START
 OAF      C4     O6     C3     .
 OAF      O5     C4     .      .
 OAF      C3     C4     C2     .
 OAF      F1     C3     .      .
 OAF      F2     C3     .      .
 OAF      C2     C3     C1     .
 OAF      O3     C2     HO3    .
 OAF      HO3    O3     .      .
 OAF      O4     C2     HO4    .
 OAF      HO4    O4     .      .
 OAF      C1     C2     O1     .
 OAF      O2     C1     .      .
 OAF      O1     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
 OAF      O2     C1        deloc       1.250    0.020
 OAF      C1     C2        single      1.507    0.020
 OAF      O1     C1        deloc       1.250    0.020
 OAF      O4     C2        single      1.432    0.020
 OAF      O3     C2        single      1.432    0.020
 OAF      C2     C3        single      1.524    0.020
 OAF      HO4    O4        single      0.967    0.020
 OAF      HO3    O3        single      0.967    0.020
 OAF      C3     C4        single      1.507    0.020
 OAF      F2     C3        single      1.320    0.020
 OAF      F1     C3        single      1.320    0.020
 OAF      C4     O6        deloc       1.250    0.020
 OAF      O5     C4        deloc       1.250    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
 OAF      O6     C4     O5      123.000    3.000
 OAF      O6     C4     C3      118.500    3.000
 OAF      O5     C4     C3      118.500    3.000
 OAF      C4     C3     F1      109.470    3.000
 OAF      C4     C3     F2      109.470    3.000
 OAF      C4     C3     C2      111.000    3.000
 OAF      F1     C3     F2      109.470    3.000
 OAF      F1     C3     C2      109.470    3.000
 OAF      F2     C3     C2      109.470    3.000
 OAF      C3     C2     O3      109.470    3.000
 OAF      C3     C2     O4      109.470    3.000
 OAF      C3     C2     C1      111.000    3.000
 OAF      O3     C2     O4      109.470    3.000
 OAF      O3     C2     C1      109.470    3.000
 OAF      O4     C2     C1      109.470    3.000
 OAF      C2     O3     HO3     109.470    3.000
 OAF      C2     O4     HO4     109.470    3.000
 OAF      C2     C1     O2      118.500    3.000
 OAF      C2     C1     O1      118.500    3.000
 OAF      O2     C1     O1      123.000    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
 OAF      var_1    O6     C4     C3     C2        25.024   20.000   1
 OAF      var_2    C4     C3     C2     C1       164.981   20.000   1
 OAF      var_3    C3     C2     O3     HO3      -60.049   20.000   1
 OAF      var_4    C3     C2     O4     HO4       59.962   20.000   1
 OAF      var_5    C3     C2     C1     O1       124.983   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
 OAF      chir_01  C2     C1     O4     O3        negativ
 OAF      chir_02  C3     C2     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
 OAF      plan-1    C1        0.020
 OAF      plan-1    O2        0.020
 OAF      plan-1    O1        0.020
 OAF      plan-1    C2        0.020
 OAF      plan-2    C4        0.020
 OAF      plan-2    C3        0.020
 OAF      plan-2    O5        0.020
 OAF      plan-2    O6        0.020
# ------------------------------------------------------
