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
PHA      PHA 'PHENYLALANINAL                      ' non-polymer        22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHA
#
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
 PHA           O      O    O         0.000      0.000    0.000    0.000
 PHA           C      C    C1        0.000     -1.061   -0.060    0.571
 PHA           HC     H    H         0.000     -1.105   -0.406    1.590
 PHA           CA     C    CH1       0.000     -2.325    0.348   -0.141
 PHA           HA     H    H         0.000     -2.799    1.178    0.402
 PHA           N      N    NH2       0.000     -1.999    0.781   -1.505
 PHA           H2     H    H         0.000     -1.033    0.859   -1.800
 PHA           H      H    H         0.000     -2.739    1.003   -2.161
 PHA           CB     C    CH2       0.000     -3.287   -0.838   -0.198
 PHA           HB2    H    H         0.000     -3.528   -1.159    0.817
 PHA           HB3    H    H         0.000     -2.816   -1.663   -0.737
 PHA           CG     C    CR6       0.000     -4.549   -0.429   -0.910
 PHA           CD2    C    CR16      0.000     -5.609    0.092   -0.191
 PHA           HD2    H    H         0.000     -5.534    0.202    0.884
 PHA           CE2    C    CR16      0.000     -6.766    0.472   -0.845
 PHA           HE2    H    H         0.000     -7.594    0.888   -0.283
 PHA           CZ     C    CR16      0.000     -6.867    0.323   -2.214
 PHA           HZ     H    H         0.000     -7.776    0.617   -2.725
 PHA           CE1    C    CR16      0.000     -5.809   -0.202   -2.932
 PHA           HE1    H    H         0.000     -5.888   -0.318   -4.006
 PHA           CD1    C    CR16      0.000     -4.650   -0.578   -2.279
 PHA           HD1    H    H         0.000     -3.821   -0.990   -2.841
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
 PHA      O      n/a    C      START
 PHA      C      O      CA     .
 PHA      HC     C      .      .
 PHA      CA     C      CB     .
 PHA      HA     CA     .      .
 PHA      N      CA     H      .
 PHA      H2     N      .      .
 PHA      H      N      .      .
 PHA      CB     CA     CG     .
 PHA      HB2    CB     .      .
 PHA      HB3    CB     .      .
 PHA      CG     CB     CD2    .
 PHA      CD2    CG     CE2    .
 PHA      HD2    CD2    .      .
 PHA      CE2    CD2    CZ     .
 PHA      HE2    CE2    .      .
 PHA      CZ     CE2    CE1    .
 PHA      HZ     CZ     .      .
 PHA      CE1    CZ     CD1    .
 PHA      HE1    CE1    .      .
 PHA      CD1    CE1    HD1    .
 PHA      HD1    CD1    .      END
 PHA      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
 PHA      N      CA        single      1.450    0.020
 PHA      H      N         single      1.010    0.020
 PHA      H2     N         single      1.010    0.020
 PHA      CA     C         single      1.510    0.020
 PHA      CB     CA        single      1.524    0.020
 PHA      HA     CA        single      1.099    0.020
 PHA      C      O         double      1.220    0.020
 PHA      HC     C         single      1.077    0.020
 PHA      CG     CB        single      1.511    0.020
 PHA      HB2    CB        single      1.092    0.020
 PHA      HB3    CB        single      1.092    0.020
 PHA      CG     CD1       double      1.390    0.020
 PHA      CD2    CG        single      1.390    0.020
 PHA      CD1    CE1       single      1.390    0.020
 PHA      HD1    CD1       single      1.083    0.020
 PHA      CE2    CD2       double      1.390    0.020
 PHA      HD2    CD2       single      1.083    0.020
 PHA      CE1    CZ        double      1.390    0.020
 PHA      HE1    CE1       single      1.083    0.020
 PHA      CZ     CE2       single      1.390    0.020
 PHA      HE2    CE2       single      1.083    0.020
 PHA      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
 PHA      O      C      HC      123.000    3.000
 PHA      O      C      CA      120.500    3.000
 PHA      HC     C      CA      120.000    3.000
 PHA      C      CA     HA      108.810    3.000
 PHA      C      CA     N       109.470    3.000
 PHA      C      CA     CB      109.470    3.000
 PHA      HA     CA     N       109.470    3.000
 PHA      HA     CA     CB      108.340    3.000
 PHA      N      CA     CB      109.470    3.000
 PHA      CA     N      H2      120.000    3.000
 PHA      CA     N      H       120.000    3.000
 PHA      H2     N      H       120.000    3.000
 PHA      CA     CB     HB2     109.470    3.000
 PHA      CA     CB     HB3     109.470    3.000
 PHA      CA     CB     CG      109.470    3.000
 PHA      HB2    CB     HB3     107.900    3.000
 PHA      HB2    CB     CG      109.470    3.000
 PHA      HB3    CB     CG      109.470    3.000
 PHA      CB     CG     CD2     120.000    3.000
 PHA      CB     CG     CD1     120.000    3.000
 PHA      CD2    CG     CD1     120.000    3.000
 PHA      CG     CD2    HD2     120.000    3.000
 PHA      CG     CD2    CE2     120.000    3.000
 PHA      HD2    CD2    CE2     120.000    3.000
 PHA      CD2    CE2    HE2     120.000    3.000
 PHA      CD2    CE2    CZ      120.000    3.000
 PHA      HE2    CE2    CZ      120.000    3.000
 PHA      CE2    CZ     HZ      120.000    3.000
 PHA      CE2    CZ     CE1     120.000    3.000
 PHA      HZ     CZ     CE1     120.000    3.000
 PHA      CZ     CE1    HE1     120.000    3.000
 PHA      CZ     CE1    CD1     120.000    3.000
 PHA      HE1    CE1    CD1     120.000    3.000
 PHA      CE1    CD1    HD1     120.000    3.000
 PHA      CE1    CD1    CG      120.000    3.000
 PHA      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
 PHA      var_1    O      C      CA     CB       119.947   20.000   1
 PHA      var_2    C      CA     N      H        173.850   20.000   1
 PHA      var_3    C      CA     CB     CG       179.998   20.000   3
 PHA      var_4    CA     CB     CG     CD2      -90.291   20.000   2
 PHA      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PHA      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PHA      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PHA      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PHA      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PHA      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
 PHA      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
 PHA      plan-1    N         0.020
 PHA      plan-1    CA        0.020
 PHA      plan-1    H         0.020
 PHA      plan-1    H2        0.020
 PHA      plan-2    C         0.020
 PHA      plan-2    CA        0.020
 PHA      plan-2    O         0.020
 PHA      plan-2    HC        0.020
 PHA      plan-3    CG        0.020
 PHA      plan-3    CB        0.020
 PHA      plan-3    CD1       0.020
 PHA      plan-3    CD2       0.020
 PHA      plan-3    CE1       0.020
 PHA      plan-3    CE2       0.020
 PHA      plan-3    CZ        0.020
 PHA      plan-3    HD1       0.020
 PHA      plan-3    HD2       0.020
 PHA      plan-3    HE1       0.020
 PHA      plan-3    HE2       0.020
 PHA      plan-3    HZ        0.020
# ------------------------------------------------------
