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
FOT      FOT '5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDR' non-polymer        14  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FOT
#
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
 FOT           O41    O    OC       -0.500      0.000    0.000    0.000
 FOT           C41    C    C         0.000     -0.927    0.840    0.002
 FOT           O42    O    OC       -0.500     -0.662    2.063    0.006
 FOT           C4     C    CR6       0.000     -2.334    0.389   -0.001
 FOT           N3     N    NR16      0.000     -2.635   -0.960   -0.001
 FOT           HN3    H    H         0.000     -1.863   -1.656   -0.002
 FOT           C5     C    CR6       0.000     -3.347    1.298    0.001
 FOT           F5     F    F         0.000     -3.089    2.624    0.001
 FOT           C6     C    CR6       0.000     -4.733    0.799   -0.002
 FOT           O6     O    O         0.000     -5.669    1.576   -0.001
 FOT           N1     N    NR16      0.000     -4.945   -0.533   -0.002
 FOT           HN1    H    H         0.000     -5.918   -0.900   -0.004
 FOT           C2     C    CR6       0.000     -3.908   -1.388    0.002
 FOT           O2     O    O         0.000     -4.129   -2.584    0.001
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
 FOT      O41    n/a    C41    START
 FOT      C41    O41    C4     .
 FOT      O42    C41    .      .
 FOT      C4     C41    C5     .
 FOT      N3     C4     HN3    .
 FOT      HN3    N3     .      .
 FOT      C5     C4     C6     .
 FOT      F5     C5     .      .
 FOT      C6     C5     N1     .
 FOT      O6     C6     .      .
 FOT      N1     C6     C2     .
 FOT      HN1    N1     .      .
 FOT      C2     N1     O2     .
 FOT      O2     C2     .      END
 FOT      C2     N3     .    ADD
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
 FOT      O2     C2        double      1.250    0.020
 FOT      C2     N3        single      1.337    0.020
 FOT      C2     N1        single      1.337    0.020
 FOT      C6     C5        single      1.487    0.020
 FOT      N1     C6        single      1.337    0.020
 FOT      O6     C6        double      1.250    0.020
 FOT      F5     C5        single      1.345    0.020
 FOT      C5     C4        double      1.487    0.020
 FOT      N3     C4        single      1.337    0.020
 FOT      HN3    N3        single      1.040    0.020
 FOT      HN1    N1        single      1.040    0.020
 FOT      C4     C41       single      1.500    0.020
 FOT      O42    C41       deloc       1.250    0.020
 FOT      C41    O41       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
 FOT      O41    C41    O42     123.000    3.000
 FOT      O41    C41    C4      120.000    3.000
 FOT      O42    C41    C4      120.000    3.000
 FOT      C41    C4     N3      120.000    3.000
 FOT      C41    C4     C5      120.000    3.000
 FOT      N3     C4     C5      120.000    3.000
 FOT      C4     N3     HN3     120.000    3.000
 FOT      C4     N3     C2      120.000    3.000
 FOT      HN3    N3     C2      120.000    3.000
 FOT      C4     C5     F5      120.000    3.000
 FOT      C4     C5     C6      120.000    3.000
 FOT      F5     C5     C6      120.000    3.000
 FOT      C5     C6     O6      120.000    3.000
 FOT      C5     C6     N1      120.000    3.000
 FOT      O6     C6     N1      120.000    3.000
 FOT      C6     N1     HN1     120.000    3.000
 FOT      C6     N1     C2      120.000    3.000
 FOT      HN1    N1     C2      120.000    3.000
 FOT      N1     C2     O2      120.000    3.000
 FOT      N1     C2     N3      120.000    3.000
 FOT      O2     C2     N3      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
 FOT      var_1    O41    C41    C4     C5      -179.998   20.000   1
 FOT      CONST_1  C41    C4     N3     C2       180.000    0.000   0
 FOT      CONST_2  C41    C4     C5     C6       180.000    0.000   0
 FOT      CONST_3  C4     C5     C6     N1         0.000    0.000   0
 FOT      CONST_4  C5     C6     N1     C2         0.000    0.000   0
 FOT      CONST_5  C6     N1     C2     O2       180.000    0.000   0
 FOT      CONST_6  N1     C2     N3     C4         0.000    0.000   0
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
 FOT      plan-1    C2        0.020
 FOT      plan-1    O2        0.020
 FOT      plan-1    N3        0.020
 FOT      plan-1    N1        0.020
 FOT      plan-1    C6        0.020
 FOT      plan-1    C5        0.020
 FOT      plan-1    C4        0.020
 FOT      plan-1    O6        0.020
 FOT      plan-1    F5        0.020
 FOT      plan-1    HN3       0.020
 FOT      plan-1    HN1       0.020
 FOT      plan-1    C41       0.020
 FOT      plan-2    C41       0.020
 FOT      plan-2    C4        0.020
 FOT      plan-2    O42       0.020
 FOT      plan-2    O41       0.020
# ------------------------------------------------------
