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
PBF      PBF 'PARA-(BENZOYL)-PHENYLALANINE        ' peptide            34  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBF
#
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
 PBF           N      N    NH2       0.000      0.000    0.000    0.000
 PBF           HN1    H    H         0.000      0.210   -0.026    0.986
 PBF           HN2    H    H         0.000     -0.608   -0.692   -0.410
 PBF           CA     C    CH1       0.000      0.572    1.032   -0.828
 PBF           HCA    H    H         0.000      1.268    0.558   -1.534
 PBF           CB     C    CH2       0.000     -0.512    1.755   -1.638
 PBF           HB2    H    H         0.000     -0.981    2.490   -0.981
 PBF           HB3    H    H         0.000     -1.253    1.011   -1.937
 PBF           CG     C    CR6       0.000      0.032    2.447   -2.864
 PBF           CD2    C    CR16      0.000      0.092    1.756   -4.064
 PBF           HD2    H    H         0.000     -0.249    0.729   -4.122
 PBF           CE2    C    CR16      0.000      0.595    2.397   -5.197
 PBF           HE2    H    H         0.000      0.647    1.867   -6.140
 PBF           CZ     C    CR6       0.000      1.031    3.718   -5.115
 PBF           CE1    C    CR16      0.000      0.965    4.401   -3.900
 PBF           HE1    H    H         0.000      1.305    5.427   -3.837
 PBF           CD1    C    CR16      0.000      0.461    3.762   -2.767
 PBF           HD1    H    H         0.000      0.406    4.287   -1.822
 PBF           CN1    C    C         0.000      1.555    4.385   -6.297
 PBF           ON2    O    O         0.000      0.794    5.012   -7.049
 PBF           CT     C    CR6       0.000      3.004    4.354   -6.659
 PBF           CI2    C    CR16      0.000      3.413    5.012   -7.794
 PBF           HI2    H    H         0.000      2.700    5.544   -8.412
 PBF           CK2    C    CR16      0.000      4.765    4.982   -8.132
 PBF           HK2    H    H         0.000      5.113    5.494   -9.022
 PBF           CL     C    CR16      0.000      5.671    4.294   -7.325
 PBF           HCL    H    H         0.000      6.721    4.271   -7.588
 PBF           CK1    C    CR16      0.000      5.224    3.635   -6.179
 PBF           HK1    H    H         0.000      5.927    3.101   -5.552
 PBF           CI1    C    CR16      0.000      3.870    3.666   -5.842
 PBF           HI1    H    H         0.000      3.510    3.158   -4.956
 PBF           C      C    C         0.000      1.353    2.036    0.007
 PBF           O      O    OC       -0.500      1.014    2.369    1.164
 PBF           OXT    O    OC       -0.500      2.372    2.502   -0.550
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
 PBF      N      n/a    CA     START
 PBF      HN1    N      .      .
 PBF      HN2    N      .      .
 PBF      CA     N      C      .
 PBF      HCA    CA     .      .
 PBF      CB     CA     CG     .
 PBF      HB2    CB     .      .
 PBF      HB3    CB     .      .
 PBF      CG     CB     CD2    .
 PBF      CD2    CG     CE2    .
 PBF      HD2    CD2    .      .
 PBF      CE2    CD2    CZ     .
 PBF      HE2    CE2    .      .
 PBF      CZ     CE2    CN1    .
 PBF      CE1    CZ     CD1    .
 PBF      HE1    CE1    .      .
 PBF      CD1    CE1    HD1    .
 PBF      HD1    CD1    .      .
 PBF      CN1    CZ     CT     .
 PBF      ON2    CN1    .      .
 PBF      CT     CN1    CI2    .
 PBF      CI2    CT     CK2    .
 PBF      HI2    CI2    .      .
 PBF      CK2    CI2    CL     .
 PBF      HK2    CK2    .      .
 PBF      CL     CK2    CK1    .
 PBF      HCL    CL     .      .
 PBF      CK1    CL     CI1    .
 PBF      HK1    CK1    .      .
 PBF      CI1    CK1    HI1    .
 PBF      HI1    CI1    .      .
 PBF      C      CA     .      END
 PBF      O      C      .      .
 PBF      OXT    C      .      .
 PBF      CG     CD1    .    ADD
 PBF      CT     CI1    .    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
 PBF      CA     N         single      1.450    0.020
 PBF      O      C         deloc       1.250    0.020
 PBF      C      CA        single      1.500    0.020
 PBF      OXT    C         deloc       1.250    0.020
 PBF      CB     CA        single      1.524    0.020
 PBF      HCA    CA        single      1.099    0.020
 PBF      CG     CB        single      1.511    0.020
 PBF      HB2    CB        single      1.092    0.020
 PBF      HB3    CB        single      1.092    0.020
 PBF      CG     CD1       double      1.390    0.020
 PBF      CD2    CG        single      1.390    0.020
 PBF      CD1    CE1       single      1.390    0.020
 PBF      HD1    CD1       single      1.083    0.020
 PBF      CE2    CD2       double      1.390    0.020
 PBF      HD2    CD2       single      1.083    0.020
 PBF      CE1    CZ        double      1.390    0.020
 PBF      HE1    CE1       single      1.083    0.020
 PBF      CZ     CE2       single      1.390    0.020
 PBF      HE2    CE2       single      1.083    0.020
 PBF      CN1    CZ        single      1.500    0.020
 PBF      ON2    CN1       double      1.220    0.020
 PBF      CT     CN1       single      1.500    0.020
 PBF      CT     CI1       double      1.390    0.020
 PBF      CI2    CT        single      1.390    0.020
 PBF      CI1    CK1       single      1.390    0.020
 PBF      HI1    CI1       single      1.083    0.020
 PBF      CK2    CI2       double      1.390    0.020
 PBF      HI2    CI2       single      1.083    0.020
 PBF      CK1    CL        double      1.390    0.020
 PBF      HK1    CK1       single      1.083    0.020
 PBF      CL     CK2       single      1.390    0.020
 PBF      HK2    CK2       single      1.083    0.020
 PBF      HCL    CL        single      1.083    0.020
 PBF      HN1    N         single      1.010    0.020
 PBF      HN2    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
 PBF      HN1    N      HN2     120.000    3.000
 PBF      HN1    N      CA      120.000    3.000
 PBF      HN2    N      CA      120.000    3.000
 PBF      N      CA     HCA     109.470    3.000
 PBF      N      CA     CB      109.470    3.000
 PBF      N      CA     C       109.470    3.000
 PBF      HCA    CA     CB      108.340    3.000
 PBF      HCA    CA     C       108.810    3.000
 PBF      CB     CA     C       109.470    3.000
 PBF      CA     CB     HB2     109.470    3.000
 PBF      CA     CB     HB3     109.470    3.000
 PBF      CA     CB     CG      109.470    3.000
 PBF      HB2    CB     HB3     107.900    3.000
 PBF      HB2    CB     CG      109.470    3.000
 PBF      HB3    CB     CG      109.470    3.000
 PBF      CB     CG     CD2     120.000    3.000
 PBF      CB     CG     CD1     120.000    3.000
 PBF      CD2    CG     CD1     120.000    3.000
 PBF      CG     CD2    HD2     120.000    3.000
 PBF      CG     CD2    CE2     120.000    3.000
 PBF      HD2    CD2    CE2     120.000    3.000
 PBF      CD2    CE2    HE2     120.000    3.000
 PBF      CD2    CE2    CZ      120.000    3.000
 PBF      HE2    CE2    CZ      120.000    3.000
 PBF      CE2    CZ     CE1     120.000    3.000
 PBF      CE2    CZ     CN1     120.000    3.000
 PBF      CE1    CZ     CN1     120.000    3.000
 PBF      CZ     CE1    HE1     120.000    3.000
 PBF      CZ     CE1    CD1     120.000    3.000
 PBF      HE1    CE1    CD1     120.000    3.000
 PBF      CE1    CD1    HD1     120.000    3.000
 PBF      CE1    CD1    CG      120.000    3.000
 PBF      HD1    CD1    CG      120.000    3.000
 PBF      CZ     CN1    ON2     120.500    3.000
 PBF      CZ     CN1    CT      120.000    3.000
 PBF      ON2    CN1    CT      120.500    3.000
 PBF      CN1    CT     CI2     120.000    3.000
 PBF      CN1    CT     CI1     120.000    3.000
 PBF      CI2    CT     CI1     120.000    3.000
 PBF      CT     CI2    HI2     120.000    3.000
 PBF      CT     CI2    CK2     120.000    3.000
 PBF      HI2    CI2    CK2     120.000    3.000
 PBF      CI2    CK2    HK2     120.000    3.000
 PBF      CI2    CK2    CL      120.000    3.000
 PBF      HK2    CK2    CL      120.000    3.000
 PBF      CK2    CL     HCL     120.000    3.000
 PBF      CK2    CL     CK1     120.000    3.000
 PBF      HCL    CL     CK1     120.000    3.000
 PBF      CL     CK1    HK1     120.000    3.000
 PBF      CL     CK1    CI1     120.000    3.000
 PBF      HK1    CK1    CI1     120.000    3.000
 PBF      CK1    CI1    HI1     120.000    3.000
 PBF      CK1    CI1    CT      120.000    3.000
 PBF      HI1    CI1    CT      120.000    3.000
 PBF      CA     C      O       118.500    3.000
 PBF      CA     C      OXT     118.500    3.000
 PBF      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
 PBF      var_1    HN2    N      CA     C        175.000   20.000   1
 PBF      var_2    N      CA     CB     CG      -158.188   20.000   3
 PBF      var_3    CA     CB     CG     CD2       90.058   20.000   2
 PBF      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PBF      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PBF      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PBF      CONST_4  CD2    CE2    CZ     CN1      180.000    0.000   0
 PBF      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PBF      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 PBF      var_4    CE2    CZ     CN1    CT       -90.076   20.000   1
 PBF      var_5    CZ     CN1    CT     CI2     -179.963   20.000   1
 PBF      CONST_7  CN1    CT     CI1    CK1      180.000    0.000   0
 PBF      CONST_8  CN1    CT     CI2    CK2      180.000    0.000   0
 PBF      CONST_9  CT     CI2    CK2    CL         0.000    0.000   0
 PBF      CONST_10 CI2    CK2    CL     CK1        0.000    0.000   0
 PBF      CONST_11 CK2    CL     CK1    CI1        0.000    0.000   0
 PBF      CONST_12 CL     CK1    CI1    CT         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
 PBF      chir_01  CA     N      C      CB        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
 PBF      plan-1    N         0.020
 PBF      plan-1    CA        0.020
 PBF      plan-1    HN1       0.020
 PBF      plan-1    HN2       0.020
 PBF      plan-2    C         0.020
 PBF      plan-2    O         0.020
 PBF      plan-2    CA        0.020
 PBF      plan-2    OXT       0.020
 PBF      plan-3    CG        0.020
 PBF      plan-3    CB        0.020
 PBF      plan-3    CD1       0.020
 PBF      plan-3    CD2       0.020
 PBF      plan-3    CE1       0.020
 PBF      plan-3    CE2       0.020
 PBF      plan-3    CZ        0.020
 PBF      plan-3    HD1       0.020
 PBF      plan-3    HD2       0.020
 PBF      plan-3    HE1       0.020
 PBF      plan-3    HE2       0.020
 PBF      plan-3    CN1       0.020
 PBF      plan-4    CN1       0.020
 PBF      plan-4    CZ        0.020
 PBF      plan-4    ON2       0.020
 PBF      plan-4    CT        0.020
 PBF      plan-5    CT        0.020
 PBF      plan-5    CN1       0.020
 PBF      plan-5    CI1       0.020
 PBF      plan-5    CI2       0.020
 PBF      plan-5    CK1       0.020
 PBF      plan-5    CK2       0.020
 PBF      plan-5    CL        0.020
 PBF      plan-5    HI1       0.020
 PBF      plan-5    HI2       0.020
 PBF      plan-5    HK1       0.020
 PBF      plan-5    HK2       0.020
 PBF      plan-5    HCL       0.020
# ------------------------------------------------------
