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
2HF      2HF '2-fluoro-L-histidine                ' peptide            20  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HF
#
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
 2HF           N      N    NH2       0.000      0.000    0.000    0.000
 2HF           HN1    H    H         0.000      0.721   -0.179    0.689
 2HF           HN2    H    H         0.000      0.213   -0.113   -0.984
 2HF           CA     C    CH1       0.000     -1.342    0.420    0.424
 2HF           HA     H    H         0.000     -1.537    1.441    0.067
 2HF           CB     C    CH2       0.000     -2.384   -0.533   -0.164
 2HF           HB     H    H         0.000     -3.372   -0.275    0.225
 2HF           HBA    H    H         0.000     -2.139   -1.559    0.120
 2HF           CG     C    CR5       0.000     -2.386   -0.412   -1.665
 2HF           CD2    C    CR15      0.000     -3.072    0.494   -2.384
 2HF           HD2    H    H         0.000     -3.723    1.268   -1.996
 2HF           NE2    N    NR15      0.000     -2.790    0.250   -3.705
 2HF           HNE2   H    H         0.000     -3.160    0.776   -4.523
 2HF           CE1    C    CR5       0.000     -1.943   -0.802   -3.745
 2HF           F1     F    F         0.000     -1.428   -1.357   -4.862
 2HF           ND1    N    NR15      1.000     -1.706   -1.194   -2.520
 2HF           HND1   H    H         0.000     -1.089   -1.986   -2.250
 2HF           C      C    C         0.000     -1.426    0.391    1.929
 2HF           O      O    OC       -0.500     -0.608   -0.290    2.587
 2HF           OXT    O    OC       -0.500     -2.316    1.042    2.520
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
 2HF      N      n/a    CA     START
 2HF      HN1    N      .      .
 2HF      HN2    N      .      .
 2HF      CA     N      C      .
 2HF      HA     CA     .      .
 2HF      CB     CA     CG     .
 2HF      HB     CB     .      .
 2HF      HBA    CB     .      .
 2HF      CG     CB     CD2    .
 2HF      CD2    CG     NE2    .
 2HF      HD2    CD2    .      .
 2HF      NE2    CD2    CE1    .
 2HF      HNE2   NE2    .      .
 2HF      CE1    NE2    ND1    .
 2HF      F1     CE1    .      .
 2HF      ND1    CE1    HND1   .
 2HF      HND1   ND1    .      .
 2HF      C      CA     .      END
 2HF      O      C      .      .
 2HF      OXT    C      .      .
 2HF      CG     ND1    .    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
 2HF      O      C         deloc       1.250    0.020
 2HF      C      CA        single      1.500    0.020
 2HF      OXT    C         deloc       1.250    0.020
 2HF      CA     N         single      1.450    0.020
 2HF      F1     CE1       single      1.395    0.020
 2HF      CB     CA        single      1.524    0.020
 2HF      HA     CA        single      1.099    0.020
 2HF      CG     CB        single      1.510    0.020
 2HF      HB     CB        single      1.092    0.020
 2HF      HBA    CB        single      1.092    0.020
 2HF      CG     ND1       single      1.340    0.020
 2HF      CD2    CG        double      1.387    0.020
 2HF      ND1    CE1       double      1.340    0.020
 2HF      NE2    CD2       single      1.350    0.020
 2HF      HD2    CD2       single      1.083    0.020
 2HF      CE1    NE2       single      1.340    0.020
 2HF      HN1    N         single      1.010    0.020
 2HF      HN2    N         single      1.010    0.020
 2HF      HND1   ND1       single      1.040    0.020
 2HF      HNE2   NE2       single      1.040    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
 2HF      HN1    N      HN2     120.000    3.000
 2HF      HN1    N      CA      120.000    3.000
 2HF      HN2    N      CA      120.000    3.000
 2HF      N      CA     HA      109.470    3.000
 2HF      N      CA     CB      109.470    3.000
 2HF      N      CA     C       109.470    3.000
 2HF      HA     CA     CB      108.340    3.000
 2HF      HA     CA     C       108.810    3.000
 2HF      CB     CA     C       109.470    3.000
 2HF      CA     CB     HB      109.470    3.000
 2HF      CA     CB     HBA     109.470    3.000
 2HF      CA     CB     CG      109.470    3.000
 2HF      HB     CB     HBA     107.900    3.000
 2HF      HB     CB     CG      109.470    3.000
 2HF      HBA    CB     CG      109.470    3.000
 2HF      CB     CG     CD2     126.000    3.000
 2HF      CB     CG     ND1     126.000    3.000
 2HF      CD2    CG     ND1     108.000    3.000
 2HF      CG     CD2    HD2     126.000    3.000
 2HF      CG     CD2    NE2     108.000    3.000
 2HF      HD2    CD2    NE2     126.000    3.000
 2HF      CD2    NE2    HNE2    126.000    3.000
 2HF      CD2    NE2    CE1     108.000    3.000
 2HF      HNE2   NE2    CE1     126.000    3.000
 2HF      NE2    CE1    F1      108.000    3.000
 2HF      NE2    CE1    ND1     108.000    3.000
 2HF      F1     CE1    ND1     108.000    3.000
 2HF      CE1    ND1    HND1    126.000    3.000
 2HF      CE1    ND1    CG      108.000    3.000
 2HF      HND1   ND1    CG      126.000    3.000
 2HF      CA     C      O       118.500    3.000
 2HF      CA     C      OXT     118.500    3.000
 2HF      O      C      OXT     123.000    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
 2HF      var_1    HN2    N      CA     C        175.000   20.000   1
 2HF      var_2    N      CA     CB     CG       -65.027   20.000   3
 2HF      var_3    CA     CB     CG     CD2      -85.292   20.000   2
 2HF      CONST_1  CB     CG     ND1    CE1      180.000    0.000   0
 2HF      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 2HF      CONST_3  CG     CD2    NE2    CE1        0.000    0.000   0
 2HF      CONST_4  CD2    NE2    CE1    ND1        0.000    0.000   0
 2HF      CONST_5  NE2    CE1    ND1    CG         0.000    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
 2HF      chir_01  CA     C      N      CB        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
 2HF      plan-1    C         0.020
 2HF      plan-1    O         0.020
 2HF      plan-1    CA        0.020
 2HF      plan-1    OXT       0.020
 2HF      plan-2    N         0.020
 2HF      plan-2    CA        0.020
 2HF      plan-2    HN1       0.020
 2HF      plan-2    HN2       0.020
 2HF      plan-3    CG        0.020
 2HF      plan-3    CB        0.020
 2HF      plan-3    ND1       0.020
 2HF      plan-3    CD2       0.020
 2HF      plan-3    CE1       0.020
 2HF      plan-3    NE2       0.020
 2HF      plan-3    HND1      0.020
 2HF      plan-3    HD2       0.020
 2HF      plan-3    F1        0.020
 2HF      plan-3    HNE2      0.020
# ------------------------------------------------------
