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
FPE      FPE '3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC A' non-polymer        14  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FPE
#
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
 FPE           F1     F    F         0.000      0.000    0.000    0.000
 FPE           C3     C    CH2       0.000     -0.661   -0.170   -1.221
 FPE           H31    H    H         0.000     -0.472   -1.177   -1.599
 FPE           H32    H    H         0.000     -0.290    0.563   -1.940
 FPE           C2     C    CH1       0.000     -2.165    0.026   -1.019
 FPE           H2     H    H         0.000     -2.353    1.040   -0.639
 FPE           C1     C    C         0.000     -2.876   -0.156   -2.334
 FPE           "O2'"  O    OC       -0.500     -3.741   -1.051   -2.457
 FPE           O1     O    OC       -0.500     -2.601    0.586   -3.303
 FPE           O5     O    O2        0.000     -2.647   -0.932   -0.078
 FPE           P1     P    P         0.000     -3.270   -0.103    1.153
 FPE           O2     O    OP       -0.666     -4.397    0.773    0.653
 FPE           O3     O    OP       -0.666     -3.804   -1.065    2.192
 FPE           O4     O    OP       -0.666     -2.196    0.763    1.773
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
 FPE      F1     n/a    C3     START
 FPE      C3     F1     C2     .
 FPE      H31    C3     .      .
 FPE      H32    C3     .      .
 FPE      C2     C3     O5     .
 FPE      H2     C2     .      .
 FPE      C1     C2     O1     .
 FPE      "O2'"  C1     .      .
 FPE      O1     C1     .      .
 FPE      O5     C2     P1     .
 FPE      P1     O5     O4     .
 FPE      O2     P1     .      .
 FPE      O3     P1     .      .
 FPE      O4     P1     .      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
 FPE      O1     C1        deloc       1.250    0.020
 FPE      "O2'"  C1        deloc       1.250    0.020
 FPE      C1     C2        single      1.500    0.020
 FPE      O5     C2        single      1.426    0.020
 FPE      C2     C3        single      1.524    0.020
 FPE      H2     C2        single      1.099    0.020
 FPE      P1     O5        single      1.610    0.020
 FPE      O2     P1        deloc       1.510    0.020
 FPE      O3     P1        deloc       1.510    0.020
 FPE      O4     P1        deloc       1.510    0.020
 FPE      C3     F1        single      1.370    0.020
 FPE      H31    C3        single      1.092    0.020
 FPE      H32    C3        single      1.092    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
 FPE      F1     C3     H31     109.500    3.000
 FPE      F1     C3     H32     109.500    3.000
 FPE      F1     C3     C2      109.500    3.000
 FPE      H31    C3     H32     107.900    3.000
 FPE      H31    C3     C2      109.470    3.000
 FPE      H32    C3     C2      109.470    3.000
 FPE      C3     C2     H2      108.340    3.000
 FPE      C3     C2     C1      109.470    3.000
 FPE      C3     C2     O5      109.470    3.000
 FPE      H2     C2     C1      108.810    3.000
 FPE      H2     C2     O5      109.470    3.000
 FPE      C1     C2     O5      109.470    3.000
 FPE      C2     C1     "O2'"   118.500    3.000
 FPE      C2     C1     O1      118.500    3.000
 FPE      "O2'"  C1     O1      123.000    3.000
 FPE      C2     O5     P1      120.500    3.000
 FPE      O5     P1     O2      108.200    3.000
 FPE      O5     P1     O3      108.200    3.000
 FPE      O5     P1     O4      108.200    3.000
 FPE      O2     P1     O3      119.900    3.000
 FPE      O2     P1     O4      119.900    3.000
 FPE      O3     P1     O4      119.900    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
 FPE      var_1    F1     C3     C2     O5       -59.940   20.000   3
 FPE      var_2    C3     C2     C1     O1       -59.875   20.000   3
 FPE      var_3    C3     C2     O5     P1       119.963   20.000   1
 FPE      var_4    C2     O5     P1     O4       -60.008   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
 FPE      chir_01  C2     C1     O5     C3        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
 FPE      plan-1    C1        0.020
 FPE      plan-1    O1        0.000
 FPE      plan-1    "O2'"     0.000
 FPE      plan-1    C2        0.000
# ------------------------------------------------------
