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
4FB      4FB '(4S)-4-FLUORO-L-PROLINE             ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_4FB
#
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
 4FB           OXT    O    OC       -0.500      0.000    0.000    0.000
 4FB           C      C    C         0.000     -1.189    0.277   -0.275
 4FB           O      O    OC       -0.500     -1.480    0.731   -1.404
 4FB           CA     C    CH1       0.000     -2.270    0.059    0.752
 4FB           HA     H    H         0.000     -1.932    0.396    1.742
 4FB           N      N    NH1       0.000     -3.511    0.773    0.356
 4FB           HT1    H    H         0.000     -3.601    1.557   -0.274
 4FB           CDX    C    CH2       0.000     -4.588    0.071    1.098
 4FB           HDX1   H    H         0.000     -5.565    0.218    0.632
 4FB           HDX2   H    H         0.000     -4.634    0.387    2.143
 4FB           CGX    C    CH1       0.000     -4.202   -1.422    1.027
 4FB           HGX    H    H         0.000     -4.450   -1.927    1.971
 4FB           FGX    F    F         0.000     -4.856   -2.043   -0.043
 4FB           CBX    C    CH2       0.000     -2.676   -1.430    0.799
 4FB           HBX2   H    H         0.000     -2.413   -1.910   -0.147
 4FB           HBX1   H    H         0.000     -2.150   -1.927    1.616
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
 4FB      OXT    n/a    C      START
 4FB      C      OXT    CA     .
 4FB      O      C      .      .
 4FB      CA     C      N      .
 4FB      HA     CA     .      .
 4FB      N      CA     CDX    .
 4FB      HT1    N      .      .
 4FB      CDX    N      CGX    .
 4FB      HDX1   CDX    .      .
 4FB      HDX2   CDX    .      .
 4FB      CGX    CDX    CBX    .
 4FB      HGX    CGX    .      .
 4FB      FGX    CGX    .      .
 4FB      CBX    CGX    HBX1   .
 4FB      HBX2   CBX    .      .
 4FB      HBX1   CBX    .      END
 4FB      CA     CBX    .    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
 4FB      O      C         deloc       1.250    0.020
 4FB      CA     C         single      1.500    0.020
 4FB      C      OXT       deloc       1.250    0.020
 4FB      CA     CBX       single      1.524    0.020
 4FB      N      CA        single      1.450    0.020
 4FB      HA     CA        single      1.099    0.020
 4FB      CBX    CGX       single      1.524    0.020
 4FB      HBX1   CBX       single      1.092    0.020
 4FB      HBX2   CBX       single      1.092    0.020
 4FB      FGX    CGX       single      1.370    0.020
 4FB      CGX    CDX       single      1.524    0.020
 4FB      HGX    CGX       single      1.099    0.020
 4FB      CDX    N         single      1.450    0.020
 4FB      HDX1   CDX       single      1.092    0.020
 4FB      HDX2   CDX       single      1.092    0.020
 4FB      HT1    N         single      1.010    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
 4FB      OXT    C      O       123.000    3.000
 4FB      OXT    C      CA      118.500    3.000
 4FB      O      C      CA      118.500    3.000
 4FB      C      CA     HA      108.810    3.000
 4FB      C      CA     N       111.600    3.000
 4FB      C      CA     CBX     109.470    3.000
 4FB      HA     CA     N       108.550    3.000
 4FB      HA     CA     CBX     108.340    3.000
 4FB      N      CA     CBX     110.000    3.000
 4FB      CA     N      HT1     118.500    3.000
 4FB      CA     N      CDX     120.000    3.000
 4FB      HT1    N      CDX     118.500    3.000
 4FB      N      CDX    HDX1    109.470    3.000
 4FB      N      CDX    HDX2    109.470    3.000
 4FB      N      CDX    CGX     110.000    3.000
 4FB      HDX1   CDX    HDX2    107.900    3.000
 4FB      HDX1   CDX    CGX     109.470    3.000
 4FB      HDX2   CDX    CGX     109.470    3.000
 4FB      CDX    CGX    HGX     108.340    3.000
 4FB      CDX    CGX    FGX     109.500    3.000
 4FB      CDX    CGX    CBX     109.470    3.000
 4FB      HGX    CGX    FGX     109.500    3.000
 4FB      HGX    CGX    CBX     108.340    3.000
 4FB      FGX    CGX    CBX     109.500    3.000
 4FB      CGX    CBX    HBX2    109.470    3.000
 4FB      CGX    CBX    HBX1    109.470    3.000
 4FB      CGX    CBX    CA      111.000    3.000
 4FB      HBX2   CBX    HBX1    107.900    3.000
 4FB      HBX2   CBX    CA      109.470    3.000
 4FB      HBX1   CBX    CA      109.470    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
 4FB      var_1    OXT    C      CA     N        165.139   20.000   3
 4FB      var_2    C      CA     CBX    CGX     -150.000   20.000   3
 4FB      var_3    C      CA     N      CDX      150.000   20.000   3
 4FB      var_4    CA     N      CDX    CGX      -30.000   20.000   3
 4FB      var_5    N      CDX    CGX    CBX       30.000   20.000   3
 4FB      var_6    CDX    CGX    CBX    CA         0.000   20.000   3
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
 4FB      chir_01  CA     C      CBX    N         positiv
 4FB      chir_02  CGX    CBX    FGX    CDX       positiv
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
 4FB      plan-1    C         0.020
 4FB      plan-1    O         0.020
 4FB      plan-1    CA        0.020
 4FB      plan-1    OXT       0.020
 4FB      plan-2    N         0.020
 4FB      plan-2    CA        0.020
 4FB      plan-2    CDX       0.020
 4FB      plan-2    HT1       0.020
# ------------------------------------------------------
