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
HPH      HPH 'PHENYLALANINDIOL                    ' non-polymer        25  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPH
#
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
 HPH           OXT    O    OH1       0.000      0.000    0.000    0.000
 HPH           HXT    H    H         0.000      0.842    0.025    0.475
 HPH           C      C    CH1       0.000     -1.076   -0.007    0.940
 HPH           HC     H    H         0.000     -1.030    0.901    1.557
 HPH           O      O    OH1       0.000     -0.968   -1.159    1.780
 HPH           HO     H    H         0.000     -1.009   -1.957    1.237
 HPH           CA     C    CH1       0.000     -2.408   -0.046    0.189
 HPH           HA     H    H         0.000     -2.452    0.790   -0.522
 HPH           N      N    NH2       0.000     -2.522   -1.317   -0.541
 HPH           H2     H    H         0.000     -2.622   -1.320   -1.550
 HPH           H      H    H         0.000     -2.500   -2.198   -0.042
 HPH           CB     C    CH2       0.000     -3.561    0.072    1.188
 HPH           HB2    H    H         0.000     -3.428    0.972    1.793
 HPH           HB3    H    H         0.000     -3.569   -0.805    1.839
 HPH           CG     C    CR6       0.000     -4.867    0.157    0.441
 HPH           CD2    C    CR16      0.000     -5.373    1.388    0.072
 HPH           HD2    H    H         0.000     -4.831    2.293    0.319
 HPH           CE2    C    CR16      0.000     -6.571    1.466   -0.613
 HPH           HE2    H    H         0.000     -6.968    2.432   -0.903
 HPH           CZ     C    CR16      0.000     -7.264    0.311   -0.929
 HPH           HZ     H    H         0.000     -8.201    0.372   -1.469
 HPH           CE1    C    CR16      0.000     -6.760   -0.920   -0.556
 HPH           HE1    H    H         0.000     -7.303   -1.824   -0.801
 HPH           CD1    C    CR16      0.000     -5.561   -0.998    0.130
 HPH           HD1    H    H         0.000     -5.167   -1.963    0.423
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
 HPH      OXT    n/a    C      START
 HPH      HXT    OXT    .      .
 HPH      C      OXT    CA     .
 HPH      HC     C      .      .
 HPH      O      C      HO     .
 HPH      HO     O      .      .
 HPH      CA     C      CB     .
 HPH      HA     CA     .      .
 HPH      N      CA     H      .
 HPH      H2     N      .      .
 HPH      H      N      .      .
 HPH      CB     CA     CG     .
 HPH      HB2    CB     .      .
 HPH      HB3    CB     .      .
 HPH      CG     CB     CD2    .
 HPH      CD2    CG     CE2    .
 HPH      HD2    CD2    .      .
 HPH      CE2    CD2    CZ     .
 HPH      HE2    CE2    .      .
 HPH      CZ     CE2    CE1    .
 HPH      HZ     CZ     .      .
 HPH      CE1    CZ     CD1    .
 HPH      HE1    CE1    .      .
 HPH      CD1    CE1    HD1    .
 HPH      HD1    CD1    .      END
 HPH      CG     CD1    .    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
 HPH      O      C         single      1.432    0.020
 HPH      C      OXT       single      1.432    0.020
 HPH      CA     C         single      1.524    0.020
 HPH      HC     C         single      1.099    0.020
 HPH      HO     O         single      0.967    0.020
 HPH      HXT    OXT       single      0.967    0.020
 HPH      N      CA        single      1.450    0.020
 HPH      CB     CA        single      1.524    0.020
 HPH      HA     CA        single      1.099    0.020
 HPH      H      N         single      1.010    0.020
 HPH      H2     N         single      1.010    0.020
 HPH      CG     CB        single      1.511    0.020
 HPH      HB2    CB        single      1.092    0.020
 HPH      HB3    CB        single      1.092    0.020
 HPH      CG     CD1       double      1.390    0.020
 HPH      CD2    CG        single      1.390    0.020
 HPH      CD1    CE1       single      1.390    0.020
 HPH      HD1    CD1       single      1.083    0.020
 HPH      CE2    CD2       double      1.390    0.020
 HPH      HD2    CD2       single      1.083    0.020
 HPH      CE1    CZ        double      1.390    0.020
 HPH      HE1    CE1       single      1.083    0.020
 HPH      CZ     CE2       single      1.390    0.020
 HPH      HE2    CE2       single      1.083    0.020
 HPH      HZ     CZ        single      1.083    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
 HPH      HXT    OXT    C       109.470    3.000
 HPH      OXT    C      HC      109.470    3.000
 HPH      OXT    C      O       109.500    3.000
 HPH      OXT    C      CA      109.470    3.000
 HPH      HC     C      O       109.470    3.000
 HPH      HC     C      CA      108.340    3.000
 HPH      O      C      CA      109.470    3.000
 HPH      C      O      HO      109.470    3.000
 HPH      C      CA     HA      108.340    3.000
 HPH      C      CA     N       109.470    3.000
 HPH      C      CA     CB      111.000    3.000
 HPH      HA     CA     N       109.470    3.000
 HPH      HA     CA     CB      108.340    3.000
 HPH      N      CA     CB      109.470    3.000
 HPH      CA     N      H2      120.000    3.000
 HPH      CA     N      H       120.000    3.000
 HPH      H2     N      H       120.000    3.000
 HPH      CA     CB     HB2     109.470    3.000
 HPH      CA     CB     HB3     109.470    3.000
 HPH      CA     CB     CG      109.470    3.000
 HPH      HB2    CB     HB3     107.900    3.000
 HPH      HB2    CB     CG      109.470    3.000
 HPH      HB3    CB     CG      109.470    3.000
 HPH      CB     CG     CD2     120.000    3.000
 HPH      CB     CG     CD1     120.000    3.000
 HPH      CD2    CG     CD1     120.000    3.000
 HPH      CG     CD2    HD2     120.000    3.000
 HPH      CG     CD2    CE2     120.000    3.000
 HPH      HD2    CD2    CE2     120.000    3.000
 HPH      CD2    CE2    HE2     120.000    3.000
 HPH      CD2    CE2    CZ      120.000    3.000
 HPH      HE2    CE2    CZ      120.000    3.000
 HPH      CE2    CZ     HZ      120.000    3.000
 HPH      CE2    CZ     CE1     120.000    3.000
 HPH      HZ     CZ     CE1     120.000    3.000
 HPH      CZ     CE1    HE1     120.000    3.000
 HPH      CZ     CE1    CD1     120.000    3.000
 HPH      HE1    CE1    CD1     120.000    3.000
 HPH      CE1    CD1    HD1     120.000    3.000
 HPH      CE1    CD1    CG      120.000    3.000
 HPH      HD1    CD1    CG      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
 HPH      var_1    HXT    OXT    C      CA       179.996   20.000   1
 HPH      var_2    OXT    C      O      HO       -60.024   20.000   1
 HPH      var_3    OXT    C      CA     CB      -174.985   20.000   3
 HPH      var_4    C      CA     N      H         59.998   20.000   1
 HPH      var_5    C      CA     CB     CG       175.022   20.000   3
 HPH      var_6    CA     CB     CG     CD2      -90.265   20.000   2
 HPH      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 HPH      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 HPH      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 HPH      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 HPH      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 HPH      CONST_6  CZ     CE1    CD1    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
 HPH      chir_01  C      O      OXT    CA        negativ
 HPH      chir_02  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
 HPH      plan-1    N         0.020
 HPH      plan-1    CA        0.020
 HPH      plan-1    H         0.020
 HPH      plan-1    H2        0.020
 HPH      plan-2    CG        0.020
 HPH      plan-2    CB        0.020
 HPH      plan-2    CD1       0.020
 HPH      plan-2    CD2       0.020
 HPH      plan-2    CE1       0.020
 HPH      plan-2    CE2       0.020
 HPH      plan-2    CZ        0.020
 HPH      plan-2    HD1       0.020
 HPH      plan-2    HD2       0.020
 HPH      plan-2    HE1       0.020
 HPH      plan-2    HE2       0.020
 HPH      plan-2    HZ        0.020
# ------------------------------------------------------
