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
FPY      FPY '(4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROP' non-polymer        14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FPY
#
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
 FPY           F5     F    F         0.000      0.000    0.000    0.000
 FPY           C5     C    CR6       0.000     -1.350    0.047    0.018
 FPY           C6     C    CR16      0.000     -1.995    1.174   -0.220
 FPY           H6     H    H         0.000     -1.432    2.075   -0.434
 FPY           N1     N    NR16      0.000     -3.385    1.226   -0.202
 FPY           HN1    H    H         0.000     -3.848    2.137   -0.397
 FPY           C4     C    CH1       0.000     -2.166   -1.194    0.316
 FPY           H4     H    H         0.000     -1.864   -1.567    1.304
 FPY           O4     O    OH1       0.000     -1.822   -2.188   -0.651
 FPY           HO4    H    H         0.000     -0.868   -2.343   -0.628
 FPY           N3     N    NR16      0.000     -3.631   -1.052    0.316
 FPY           HN3    H    H         0.000     -4.246   -1.867    0.513
 FPY           C2     C    CR6       0.000     -4.157    0.162    0.054
 FPY           O2     O    O         0.000     -5.366    0.295    0.051
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
 FPY      F5     n/a    C5     START
 FPY      C5     F5     C4     .
 FPY      C6     C5     N1     .
 FPY      H6     C6     .      .
 FPY      N1     C6     HN1    .
 FPY      HN1    N1     .      .
 FPY      C4     C5     N3     .
 FPY      H4     C4     .      .
 FPY      O4     C4     HO4    .
 FPY      HO4    O4     .      .
 FPY      N3     C4     C2     .
 FPY      HN3    N3     .      .
 FPY      C2     N3     O2     .
 FPY      O2     C2     .      END
 FPY      N1     C2     .    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
 FPY      N1     C2        single      1.337    0.020
 FPY      N1     C6        single      1.337    0.020
 FPY      HN1    N1        single      1.040    0.020
 FPY      O2     C2        double      1.250    0.020
 FPY      C2     N3        single      1.337    0.020
 FPY      N3     C4        single      1.465    0.020
 FPY      HN3    N3        single      1.040    0.020
 FPY      O4     C4        single      1.432    0.020
 FPY      C4     C5        single      1.480    0.020
 FPY      H4     C4        single      1.099    0.020
 FPY      HO4    O4        single      0.967    0.020
 FPY      C5     F5        single      1.345    0.020
 FPY      C6     C5        double      1.390    0.020
 FPY      H6     C6        single      1.083    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
 FPY      F5     C5     C6      120.000    3.000
 FPY      F5     C5     C4      120.000    3.000
 FPY      C6     C5     C4      120.000    3.000
 FPY      C5     C6     H6      120.000    3.000
 FPY      C5     C6     N1      120.000    3.000
 FPY      H6     C6     N1      120.000    3.000
 FPY      C6     N1     HN1     120.000    3.000
 FPY      C6     N1     C2      120.000    3.000
 FPY      HN1    N1     C2      120.000    3.000
 FPY      C5     C4     H4      109.470    3.000
 FPY      C5     C4     O4      109.470    3.000
 FPY      C5     C4     N3      109.500    3.000
 FPY      H4     C4     O4      109.470    3.000
 FPY      H4     C4     N3      109.500    3.000
 FPY      O4     C4     N3      109.500    3.000
 FPY      C4     O4     HO4     109.470    3.000
 FPY      C4     N3     HN3     120.000    3.000
 FPY      C4     N3     C2      120.000    3.000
 FPY      HN3    N3     C2      120.000    3.000
 FPY      N3     C2     O2      120.000    3.000
 FPY      N3     C2     N1      120.000    3.000
 FPY      O2     C2     N1      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
 FPY      CONST_1  F5     C5     C6     N1       180.000    0.000   0
 FPY      CONST_2  C5     C6     N1     C2         0.000    0.000   0
 FPY      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 FPY      CONST_4  F5     C5     C4     N3       180.000    0.000   0
 FPY      var_1    C5     C4     O4     HO4       56.263   20.000   1
 FPY      CONST_5  C5     C4     N3     C2         0.000    0.000   0
 FPY      CONST_6  C4     N3     C2     O2       180.000    0.000   0
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
 FPY      chir_01  C4     N3     O4     C5        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
 FPY      plan-1    N1        0.020
 FPY      plan-1    C2        0.020
 FPY      plan-1    C6        0.020
 FPY      plan-1    HN1       0.020
 FPY      plan-1    N3        0.020
 FPY      plan-1    C4        0.020
 FPY      plan-1    C5        0.020
 FPY      plan-1    O2        0.020
 FPY      plan-1    HN3       0.020
 FPY      plan-1    F5        0.020
 FPY      plan-1    H6        0.020
# ------------------------------------------------------
