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
HPE      HPE 'HOMOPHENYLALANINE                   ' peptide            25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPE
#
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
 HPE           N      N    NH2       0.000      0.000    0.000    0.000
 HPE           HN1    H    H         0.000      0.765   -0.604    0.277
 HPE           HN2    H    H         0.000      0.080    0.544   -0.851
 HPE           CA     C    CH1       0.000     -1.214    0.086    0.824
 HPE           HA     H    H         0.000     -1.307    1.101    1.235
 HPE           CB     C    CH2       0.000     -2.438   -0.230   -0.038
 HPE           HB2    H    H         0.000     -3.339   -0.169    0.575
 HPE           HB3    H    H         0.000     -2.344   -1.239   -0.446
 HPE           CG     C    CH2       0.000     -2.528    0.779   -1.183
 HPE           HG2    H    H         0.000     -1.626    0.716   -1.795
 HPE           HG3    H    H         0.000     -2.619    1.787   -0.774
 HPE           CD     C    CR6       0.000     -3.735    0.467   -2.032
 HPE           CE2    C    CR16      0.000     -3.619   -0.389   -3.109
 HPE           HE2    H    H         0.000     -2.661   -0.834   -3.347
 HPE           CZ2    C    CR16      0.000     -4.727   -0.678   -3.884
 HPE           HZ2    H    H         0.000     -4.639   -1.357   -4.723
 HPE           CH     C    CR16      0.000     -5.947   -0.102   -3.587
 HPE           HH     H    H         0.000     -6.814   -0.325   -4.197
 HPE           CZ1    C    CR16      0.000     -6.062    0.760   -2.513
 HPE           HZ1    H    H         0.000     -7.018    1.211   -2.281
 HPE           CE1    C    CR16      0.000     -4.955    1.045   -1.735
 HPE           HE1    H    H         0.000     -5.044    1.721   -0.894
 HPE           C      C    C         0.000     -1.124   -0.907    1.953
 HPE           O      O    OC       -0.500     -0.483   -1.970    1.802
 HPE           OXT    O    OC       -0.500     -1.691   -0.667    3.043
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
 HPE      N      n/a    CA     START
 HPE      HN1    N      .      .
 HPE      HN2    N      .      .
 HPE      CA     N      C      .
 HPE      HA     CA     .      .
 HPE      CB     CA     CG     .
 HPE      HB2    CB     .      .
 HPE      HB3    CB     .      .
 HPE      CG     CB     CD     .
 HPE      HG2    CG     .      .
 HPE      HG3    CG     .      .
 HPE      CD     CG     CE2    .
 HPE      CE2    CD     CZ2    .
 HPE      HE2    CE2    .      .
 HPE      CZ2    CE2    CH     .
 HPE      HZ2    CZ2    .      .
 HPE      CH     CZ2    CZ1    .
 HPE      HH     CH     .      .
 HPE      CZ1    CH     CE1    .
 HPE      HZ1    CZ1    .      .
 HPE      CE1    CZ1    HE1    .
 HPE      HE1    CE1    .      .
 HPE      C      CA     .      END
 HPE      O      C      .      .
 HPE      OXT    C      .      .
 HPE      CD     CE1    .    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
 HPE      CA     N         single      1.450    0.020
 HPE      C      CA        single      1.500    0.020
 HPE      CB     CA        single      1.524    0.020
 HPE      HA     CA        single      1.099    0.020
 HPE      O      C         deloc       1.250    0.020
 HPE      OXT    C         deloc       1.250    0.020
 HPE      CG     CB        single      1.524    0.020
 HPE      HB2    CB        single      1.092    0.020
 HPE      HB3    CB        single      1.092    0.020
 HPE      CD     CG        single      1.511    0.020
 HPE      HG2    CG        single      1.092    0.020
 HPE      HG3    CG        single      1.092    0.020
 HPE      CD     CE1       double      1.390    0.020
 HPE      CE2    CD        single      1.390    0.020
 HPE      CE1    CZ1       single      1.390    0.020
 HPE      HE1    CE1       single      1.083    0.020
 HPE      CZ2    CE2       double      1.390    0.020
 HPE      HE2    CE2       single      1.083    0.020
 HPE      CZ1    CH        double      1.390    0.020
 HPE      HZ1    CZ1       single      1.083    0.020
 HPE      CH     CZ2       single      1.390    0.020
 HPE      HZ2    CZ2       single      1.083    0.020
 HPE      HH     CH        single      1.083    0.020
 HPE      HN1    N         single      1.010    0.020
 HPE      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
 HPE      HN1    N      HN2     120.000    3.000
 HPE      HN1    N      CA      120.000    3.000
 HPE      HN2    N      CA      120.000    3.000
 HPE      N      CA     HA      109.470    3.000
 HPE      N      CA     CB      109.470    3.000
 HPE      N      CA     C       109.470    3.000
 HPE      HA     CA     CB      108.340    3.000
 HPE      HA     CA     C       108.810    3.000
 HPE      CB     CA     C       109.470    3.000
 HPE      CA     CB     HB2     109.470    3.000
 HPE      CA     CB     HB3     109.470    3.000
 HPE      CA     CB     CG      111.000    3.000
 HPE      HB2    CB     HB3     107.900    3.000
 HPE      HB2    CB     CG      109.470    3.000
 HPE      HB3    CB     CG      109.470    3.000
 HPE      CB     CG     HG2     109.470    3.000
 HPE      CB     CG     HG3     109.470    3.000
 HPE      CB     CG     CD      109.470    3.000
 HPE      HG2    CG     HG3     107.900    3.000
 HPE      HG2    CG     CD      109.470    3.000
 HPE      HG3    CG     CD      109.470    3.000
 HPE      CG     CD     CE2     120.000    3.000
 HPE      CG     CD     CE1     120.000    3.000
 HPE      CE2    CD     CE1     120.000    3.000
 HPE      CD     CE2    HE2     120.000    3.000
 HPE      CD     CE2    CZ2     120.000    3.000
 HPE      HE2    CE2    CZ2     120.000    3.000
 HPE      CE2    CZ2    HZ2     120.000    3.000
 HPE      CE2    CZ2    CH      120.000    3.000
 HPE      HZ2    CZ2    CH      120.000    3.000
 HPE      CZ2    CH     HH      120.000    3.000
 HPE      CZ2    CH     CZ1     120.000    3.000
 HPE      HH     CH     CZ1     120.000    3.000
 HPE      CH     CZ1    HZ1     120.000    3.000
 HPE      CH     CZ1    CE1     120.000    3.000
 HPE      HZ1    CZ1    CE1     120.000    3.000
 HPE      CZ1    CE1    HE1     120.000    3.000
 HPE      CZ1    CE1    CD      120.000    3.000
 HPE      HE1    CE1    CD      120.000    3.000
 HPE      CA     C      O       118.500    3.000
 HPE      CA     C      OXT     118.500    3.000
 HPE      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
 HPE      var_1    HN2    N      CA     C        175.000   20.000   1
 HPE      var_2    N      CA     CB     CG       -60.061   20.000   3
 HPE      var_3    CA     CB     CG     CD      -179.943   20.000   3
 HPE      var_4    CB     CG     CD     CE2      -90.301   20.000   2
 HPE      CONST_1  CG     CD     CE1    CZ1      180.000    0.000   0
 HPE      CONST_2  CG     CD     CE2    CZ2      180.000    0.000   0
 HPE      CONST_3  CD     CE2    CZ2    CH         0.000    0.000   0
 HPE      CONST_4  CE2    CZ2    CH     CZ1        0.000    0.000   0
 HPE      CONST_5  CZ2    CH     CZ1    CE1        0.000    0.000   0
 HPE      CONST_6  CH     CZ1    CE1    CD         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
 HPE      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
 HPE      plan-1    N         0.020
 HPE      plan-1    CA        0.020
 HPE      plan-1    HN1       0.020
 HPE      plan-1    HN2       0.020
 HPE      plan-2    C         0.020
 HPE      plan-2    CA        0.020
 HPE      plan-2    O         0.020
 HPE      plan-2    OXT       0.020
 HPE      plan-3    CD        0.020
 HPE      plan-3    CG        0.020
 HPE      plan-3    CE1       0.020
 HPE      plan-3    CE2       0.020
 HPE      plan-3    CZ1       0.020
 HPE      plan-3    CZ2       0.020
 HPE      plan-3    CH        0.020
 HPE      plan-3    HE1       0.020
 HPE      plan-3    HE2       0.020
 HPE      plan-3    HZ1       0.020
 HPE      plan-3    HZ2       0.020
 HPE      plan-3    HH        0.020
# ------------------------------------------------------
