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
HPQ      HPQ 'HOMOPHENYLALANINYLMETHANE           ' non-polymer        28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPQ
#
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
 HPQ           O      O    O         0.000      0.000    0.000    0.000
 HPQ           C      C    C         0.000     -0.011    1.208    0.236
 HPQ           CM     C    CH3       0.000      0.548    2.187   -0.768
 HPQ           HM3    H    H         0.000      1.097    1.662   -1.508
 HPQ           HM2    H    H         0.000     -0.246    2.716   -1.229
 HPQ           HM1    H    H         0.000      1.189    2.873   -0.276
 HPQ           CA     C    CH1       0.000     -0.596    1.799    1.517
 HPQ           HA     H    H         0.000     -0.982    2.802    1.287
 HPQ           N      N    NH2       0.000     -1.719    0.965    1.941
 HPQ           H2     H    H         0.000     -2.363    1.299    2.646
 HPQ           H      H    H         0.000     -1.856    0.050    1.532
 HPQ           CB     C    CH2       0.000      0.456    1.934    2.626
 HPQ           HB1    H    H         0.000     -0.033    2.425    3.470
 HPQ           HB2    H    H         0.000      1.246    2.581    2.238
 HPQ           CG     C    CH2       0.000      1.065    0.603    3.089
 HPQ           HG1    H    H         0.000      1.573    0.142    2.239
 HPQ           HG2    H    H         0.000      0.255   -0.049    3.424
 HPQ           CD     C    CR6       0.000      2.047    0.807    4.215
 HPQ           CE2    C    CR16      0.000      1.597    0.770    5.526
 HPQ           HE2    H    H         0.000      0.550    0.597    5.740
 HPQ           CZ2    C    CR16      0.000      2.507    0.959    6.567
 HPQ           HZ2    H    H         0.000      2.166    0.933    7.594
 HPQ           CH     C    CR16      0.000      3.855    1.182    6.284
 HPQ           HH1    H    H         0.000      4.561    1.328    7.092
 HPQ           CZ1    C    CR16      0.000      4.293    1.217    4.960
 HPQ           HZ1    H    H         0.000      5.339    1.391    4.740
 HPQ           CE1    C    CR16      0.000      3.384    1.027    3.919
 HPQ           HE1    H    H         0.000      3.720    1.052    2.890
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
 HPQ      O      n/a    C      START
 HPQ      C      O      CA     .
 HPQ      CM     C      HM1    .
 HPQ      HM3    CM     .      .
 HPQ      HM2    CM     .      .
 HPQ      HM1    CM     .      .
 HPQ      CA     C      CB     .
 HPQ      HA     CA     .      .
 HPQ      N      CA     H      .
 HPQ      H2     N      .      .
 HPQ      H      N      .      .
 HPQ      CB     CA     CG     .
 HPQ      HB1    CB     .      .
 HPQ      HB2    CB     .      .
 HPQ      CG     CB     CD     .
 HPQ      HG1    CG     .      .
 HPQ      HG2    CG     .      .
 HPQ      CD     CG     CE2    .
 HPQ      CE2    CD     CZ2    .
 HPQ      HE2    CE2    .      .
 HPQ      CZ2    CE2    CH     .
 HPQ      HZ2    CZ2    .      .
 HPQ      CH     CZ2    CZ1    .
 HPQ      HH1    CH     .      .
 HPQ      CZ1    CH     CE1    .
 HPQ      HZ1    CZ1    .      .
 HPQ      CE1    CZ1    HE1    .
 HPQ      HE1    CE1    .      END
 HPQ      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
 HPQ      N      CA        single      1.450    0.020
 HPQ      H      N         single      1.010    0.020
 HPQ      H2     N         single      1.010    0.020
 HPQ      CA     C         single      1.500    0.020
 HPQ      CB     CA        single      1.524    0.020
 HPQ      HA     CA        single      1.099    0.020
 HPQ      C      O         double      1.220    0.020
 HPQ      CM     C         single      1.500    0.020
 HPQ      CG     CB        single      1.524    0.020
 HPQ      HB1    CB        single      1.092    0.020
 HPQ      HB2    CB        single      1.092    0.020
 HPQ      CD     CG        single      1.511    0.020
 HPQ      HG1    CG        single      1.092    0.020
 HPQ      HG2    CG        single      1.092    0.020
 HPQ      CD     CE1       double      1.390    0.020
 HPQ      CE2    CD        single      1.390    0.020
 HPQ      CE1    CZ1       single      1.390    0.020
 HPQ      HE1    CE1       single      1.083    0.020
 HPQ      CZ2    CE2       double      1.390    0.020
 HPQ      HE2    CE2       single      1.083    0.020
 HPQ      CZ1    CH        double      1.390    0.020
 HPQ      HZ1    CZ1       single      1.083    0.020
 HPQ      CH     CZ2       single      1.390    0.020
 HPQ      HZ2    CZ2       single      1.083    0.020
 HPQ      HH1    CH        single      1.083    0.020
 HPQ      HM1    CM        single      1.059    0.020
 HPQ      HM2    CM        single      1.059    0.020
 HPQ      HM3    CM        single      1.059    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
 HPQ      O      C      CM      123.000    3.000
 HPQ      O      C      CA      120.500    3.000
 HPQ      CM     C      CA      120.000    3.000
 HPQ      C      CM     HM3     109.470    3.000
 HPQ      C      CM     HM2     109.470    3.000
 HPQ      C      CM     HM1     109.470    3.000
 HPQ      HM3    CM     HM2     109.470    3.000
 HPQ      HM3    CM     HM1     109.470    3.000
 HPQ      HM2    CM     HM1     109.470    3.000
 HPQ      C      CA     HA      108.810    3.000
 HPQ      C      CA     N       109.470    3.000
 HPQ      C      CA     CB      109.470    3.000
 HPQ      HA     CA     N       109.470    3.000
 HPQ      HA     CA     CB      108.340    3.000
 HPQ      N      CA     CB      109.470    3.000
 HPQ      CA     N      H2      120.000    3.000
 HPQ      CA     N      H       120.000    3.000
 HPQ      H2     N      H       120.000    3.000
 HPQ      CA     CB     HB1     109.470    3.000
 HPQ      CA     CB     HB2     109.470    3.000
 HPQ      CA     CB     CG      111.000    3.000
 HPQ      HB1    CB     HB2     107.900    3.000
 HPQ      HB1    CB     CG      109.470    3.000
 HPQ      HB2    CB     CG      109.470    3.000
 HPQ      CB     CG     HG1     109.470    3.000
 HPQ      CB     CG     HG2     109.470    3.000
 HPQ      CB     CG     CD      109.470    3.000
 HPQ      HG1    CG     HG2     107.900    3.000
 HPQ      HG1    CG     CD      109.470    3.000
 HPQ      HG2    CG     CD      109.470    3.000
 HPQ      CG     CD     CE2     120.000    3.000
 HPQ      CG     CD     CE1     120.000    3.000
 HPQ      CE2    CD     CE1     120.000    3.000
 HPQ      CD     CE2    HE2     120.000    3.000
 HPQ      CD     CE2    CZ2     120.000    3.000
 HPQ      HE2    CE2    CZ2     120.000    3.000
 HPQ      CE2    CZ2    HZ2     120.000    3.000
 HPQ      CE2    CZ2    CH      120.000    3.000
 HPQ      HZ2    CZ2    CH      120.000    3.000
 HPQ      CZ2    CH     HH1     120.000    3.000
 HPQ      CZ2    CH     CZ1     120.000    3.000
 HPQ      HH1    CH     CZ1     120.000    3.000
 HPQ      CH     CZ1    HZ1     120.000    3.000
 HPQ      CH     CZ1    CE1     120.000    3.000
 HPQ      HZ1    CZ1    CE1     120.000    3.000
 HPQ      CZ1    CE1    HE1     120.000    3.000
 HPQ      CZ1    CE1    CD      120.000    3.000
 HPQ      HE1    CE1    CD      120.000    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
 HPQ      var_1    O      C      CM     HM1     -132.521   20.000   1
 HPQ      var_2    O      C      CA     CB        90.956   20.000   3
 HPQ      var_3    C      CA     N      H         13.660   20.000   1
 HPQ      var_4    C      CA     CB     CG       -62.405   20.000   3
 HPQ      var_5    CA     CB     CG     CD      -177.731   20.000   3
 HPQ      var_6    CB     CG     CD     CE2       89.965   20.000   2
 HPQ      CONST_1  CG     CD     CE1    CZ1      180.000    0.000   0
 HPQ      CONST_2  CG     CD     CE2    CZ2      180.000    0.000   0
 HPQ      CONST_3  CD     CE2    CZ2    CH         0.000    0.000   0
 HPQ      CONST_4  CE2    CZ2    CH     CZ1        0.000    0.000   0
 HPQ      CONST_5  CZ2    CH     CZ1    CE1        0.000    0.000   0
 HPQ      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
 HPQ      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
 HPQ      plan-1    N         0.020
 HPQ      plan-1    CA        0.020
 HPQ      plan-1    H         0.020
 HPQ      plan-1    H2        0.020
 HPQ      plan-2    C         0.020
 HPQ      plan-2    CA        0.020
 HPQ      plan-2    O         0.020
 HPQ      plan-2    CM        0.020
 HPQ      plan-3    CD        0.020
 HPQ      plan-3    CG        0.020
 HPQ      plan-3    CE1       0.020
 HPQ      plan-3    CE2       0.020
 HPQ      plan-3    CZ1       0.020
 HPQ      plan-3    CZ2       0.020
 HPQ      plan-3    CH        0.020
 HPQ      plan-3    HE1       0.020
 HPQ      plan-3    HE2       0.020
 HPQ      plan-3    HZ1       0.020
 HPQ      plan-3    HZ2       0.020
 HPQ      plan-3    HH1       0.020
# ------------------------------------------------------
