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
FP9      FP9 '(4R)-4-fluoro-L-proline             ' P-peptide          16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FP9
#
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
 FP9           OXT    O    OC       -0.500      0.000    0.000    0.000
 FP9           C      C    C         0.000     -1.180   -0.367    0.196
 FP9           O      O    OC       -0.500     -1.433   -1.223    1.072
 FP9           CA     C    CH1       0.000     -2.298    0.227   -0.622
 FP9           HA     H    H         0.000     -1.982    0.356   -1.667
 FP9           CB     C    CH2       0.000     -2.745    1.577   -0.024
 FP9           HB     H    H         0.000     -2.295    2.420   -0.552
 FP9           HBA    H    H         0.000     -2.504    1.645    1.039
 FP9           CG     C    CH1       0.000     -4.276    1.610   -0.208
 FP9           HG     H    H         0.000     -4.777    1.675    0.768
 FP9           FD     F    F         0.000     -4.645    2.692   -1.017
 FP9           CD     C    CH2       0.000     -4.626    0.278   -0.903
 FP9           HD     H    H         0.000     -4.678    0.387   -1.988
 FP9           HDA    H    H         0.000     -5.566   -0.138   -0.535
 FP9           N      N    NH1       0.000     -3.508   -0.634   -0.549
 FP9           HN     H    H         0.000     -3.558   -1.614   -0.312
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
 FP9      OXT    n/a    C      START
 FP9      C      OXT    CA     .
 FP9      O      C      .      .
 FP9      CA     C      CB     .
 FP9      HA     CA     .      .
 FP9      CB     CA     CG     .
 FP9      HB     CB     .      .
 FP9      HBA    CB     .      .
 FP9      CG     CB     CD     .
 FP9      HG     CG     .      .
 FP9      FD     CG     .      .
 FP9      CD     CG     N      .
 FP9      HD     CD     .      .
 FP9      HDA    CD     .      .
 FP9      N      CD     HN     .
 FP9      HN     N      .      END
 FP9      N      CA     .    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
 FP9      O      C         deloc       1.250    0.020
 FP9      CA     C         single      1.500    0.020
 FP9      C      OXT       deloc       1.250    0.020
 FP9      N      CA        single      1.450    0.020
 FP9      N      CD        single      1.450    0.020
 FP9      HN     N         single      1.010    0.020
 FP9      CB     CA        single      1.524    0.020
 FP9      HA     CA        single      1.099    0.020
 FP9      CG     CB        single      1.524    0.020
 FP9      HB     CB        single      1.092    0.020
 FP9      HBA    CB        single      1.092    0.020
 FP9      CD     CG        single      1.524    0.020
 FP9      HD     CD        single      1.092    0.020
 FP9      HDA    CD        single      1.092    0.020
 FP9      FD     CG        single      1.370    0.020
 FP9      HG     CG        single      1.099    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
 FP9      OXT    C      O       123.000    3.000
 FP9      OXT    C      CA      118.500    3.000
 FP9      O      C      CA      118.500    3.000
 FP9      C      CA     HA      108.810    3.000
 FP9      C      CA     CB      109.470    3.000
 FP9      C      CA     N       111.600    3.000
 FP9      HA     CA     CB      108.340    3.000
 FP9      HA     CA     N       108.550    3.000
 FP9      CB     CA     N       110.000    3.000
 FP9      CA     CB     HB      109.470    3.000
 FP9      CA     CB     HBA     109.470    3.000
 FP9      CA     CB     CG      111.000    3.000
 FP9      HB     CB     HBA     107.900    3.000
 FP9      HB     CB     CG      109.470    3.000
 FP9      HBA    CB     CG      109.470    3.000
 FP9      CB     CG     HG      108.340    3.000
 FP9      CB     CG     FD      109.500    3.000
 FP9      CB     CG     CD      109.470    3.000
 FP9      HG     CG     FD      109.500    3.000
 FP9      HG     CG     CD      108.340    3.000
 FP9      FD     CG     CD      109.500    3.000
 FP9      CG     CD     HD      109.470    3.000
 FP9      CG     CD     HDA     109.470    3.000
 FP9      CG     CD     N       110.000    3.000
 FP9      HD     CD     HDA     107.900    3.000
 FP9      HD     CD     N       109.470    3.000
 FP9      HDA    CD     N       109.470    3.000
 FP9      CD     N      HN      118.500    3.000
 FP9      CD     N      CA      120.000    3.000
 FP9      HN     N      CA      118.500    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
 FP9      var_1    OXT    C      CA     CB       -83.170   20.000   3
 FP9      var_2    C      CA     CB     CG      -150.000   20.000   3
 FP9      var_3    CA     CB     CG     CD         0.000   20.000   3
 FP9      var_4    CB     CG     CD     N         30.000   20.000   3
 FP9      var_5    CG     CD     N      CA       -30.000   20.000   3
 FP9      var_6    CD     N      CA     C        150.000   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
 FP9      chir_01  CA     C      N      CB        negativ
 FP9      chir_02  CG     CB     CD     FD        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
 FP9      plan-1    C         0.020
 FP9      plan-1    O         0.020
 FP9      plan-1    CA        0.020
 FP9      plan-1    OXT       0.020
 FP9      plan-2    N         0.020
 FP9      plan-2    CA        0.020
 FP9      plan-2    CD        0.020
 FP9      plan-2    HN        0.020
# ------------------------------------------------------
