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
PHL      PHL 'L-PHENYLALANINOL                    ' non-polymer        24  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHL
#
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
 PHL           O      O    OH1       0.000      0.000    0.000    0.000
 PHL           HO     H    H         0.000      0.851   -0.121   -0.443
 PHL           C      C    CH2       0.000     -1.057   -0.158   -0.949
 PHL           HC1    H    H         0.000     -1.009   -1.159   -1.383
 PHL           HC2    H    H         0.000     -0.948    0.586   -1.741
 PHL           CA     C    CH1       0.000     -2.404    0.033   -0.249
 PHL           HA     H    H         0.000     -2.475   -0.656    0.604
 PHL           N      N    NH2       0.000     -2.515    1.417    0.230
 PHL           H2     H    H         0.000     -2.636    1.609    1.217
 PHL           H      H    H         0.000     -2.471    2.190   -0.425
 PHL           CB     C    CH2       0.000     -3.537   -0.258   -1.235
 PHL           HB2    H    H         0.000     -3.403   -1.255   -1.659
 PHL           HB3    H    H         0.000     -3.519    0.483   -2.037
 PHL           CG     C    CR6       0.000     -4.859   -0.190   -0.516
 PHL           CD2    C    CR16      0.000     -5.390   -1.327    0.063
 PHL           HD2    H    H         0.000     -4.856   -2.267    0.000
 PHL           CE2    C    CR16      0.000     -6.603   -1.265    0.724
 PHL           HE2    H    H         0.000     -7.018   -2.155    1.179
 PHL           CZ     C    CR16      0.000     -7.285   -0.066    0.804
 PHL           HZ     H    H         0.000     -8.234   -0.016    1.324
 PHL           CE1    C    CR16      0.000     -6.757    1.071    0.220
 PHL           HE1    H    H         0.000     -7.293    2.009    0.279
 PHL           CD1    C    CR16      0.000     -5.544    1.008   -0.440
 PHL           HD1    H    H         0.000     -5.130    1.899   -0.898
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
 PHL      O      n/a    C      START
 PHL      HO     O      .      .
 PHL      C      O      CA     .
 PHL      HC1    C      .      .
 PHL      HC2    C      .      .
 PHL      CA     C      CB     .
 PHL      HA     CA     .      .
 PHL      N      CA     H      .
 PHL      H2     N      .      .
 PHL      H      N      .      .
 PHL      CB     CA     CG     .
 PHL      HB2    CB     .      .
 PHL      HB3    CB     .      .
 PHL      CG     CB     CD2    .
 PHL      CD2    CG     CE2    .
 PHL      HD2    CD2    .      .
 PHL      CE2    CD2    CZ     .
 PHL      HE2    CE2    .      .
 PHL      CZ     CE2    CE1    .
 PHL      HZ     CZ     .      .
 PHL      CE1    CZ     CD1    .
 PHL      HE1    CE1    .      .
 PHL      CD1    CE1    HD1    .
 PHL      HD1    CD1    .      END
 PHL      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
 PHL      N      CA        single      1.450    0.020
 PHL      H      N         single      1.010    0.020
 PHL      H2     N         single      1.010    0.020
 PHL      CA     C         single      1.524    0.020
 PHL      CB     CA        single      1.524    0.020
 PHL      HA     CA        single      1.099    0.020
 PHL      C      O         single      1.432    0.020
 PHL      HC1    C         single      1.092    0.020
 PHL      HC2    C         single      1.092    0.020
 PHL      HO     O         single      0.967    0.020
 PHL      CG     CB        single      1.511    0.020
 PHL      HB2    CB        single      1.092    0.020
 PHL      HB3    CB        single      1.092    0.020
 PHL      CG     CD1       double      1.390    0.020
 PHL      CD2    CG        single      1.390    0.020
 PHL      CD1    CE1       single      1.390    0.020
 PHL      HD1    CD1       single      1.083    0.020
 PHL      CE2    CD2       double      1.390    0.020
 PHL      HD2    CD2       single      1.083    0.020
 PHL      CE1    CZ        double      1.390    0.020
 PHL      HE1    CE1       single      1.083    0.020
 PHL      CZ     CE2       single      1.390    0.020
 PHL      HE2    CE2       single      1.083    0.020
 PHL      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
 PHL      HO     O      C       109.470    3.000
 PHL      O      C      HC1     109.470    3.000
 PHL      O      C      HC2     109.470    3.000
 PHL      O      C      CA      109.470    3.000
 PHL      HC1    C      HC2     107.900    3.000
 PHL      HC1    C      CA      109.470    3.000
 PHL      HC2    C      CA      109.470    3.000
 PHL      C      CA     HA      108.340    3.000
 PHL      C      CA     N       109.470    3.000
 PHL      C      CA     CB      109.470    3.000
 PHL      HA     CA     N       109.470    3.000
 PHL      HA     CA     CB      108.340    3.000
 PHL      N      CA     CB      109.470    3.000
 PHL      CA     N      H2      120.000    3.000
 PHL      CA     N      H       120.000    3.000
 PHL      H2     N      H       120.000    3.000
 PHL      CA     CB     HB2     109.470    3.000
 PHL      CA     CB     HB3     109.470    3.000
 PHL      CA     CB     CG      109.470    3.000
 PHL      HB2    CB     HB3     107.900    3.000
 PHL      HB2    CB     CG      109.470    3.000
 PHL      HB3    CB     CG      109.470    3.000
 PHL      CB     CG     CD2     120.000    3.000
 PHL      CB     CG     CD1     120.000    3.000
 PHL      CD2    CG     CD1     120.000    3.000
 PHL      CG     CD2    HD2     120.000    3.000
 PHL      CG     CD2    CE2     120.000    3.000
 PHL      HD2    CD2    CE2     120.000    3.000
 PHL      CD2    CE2    HE2     120.000    3.000
 PHL      CD2    CE2    CZ      120.000    3.000
 PHL      HE2    CE2    CZ      120.000    3.000
 PHL      CE2    CZ     HZ      120.000    3.000
 PHL      CE2    CZ     CE1     120.000    3.000
 PHL      HZ     CZ     CE1     120.000    3.000
 PHL      CZ     CE1    HE1     120.000    3.000
 PHL      CZ     CE1    CD1     120.000    3.000
 PHL      HE1    CE1    CD1     120.000    3.000
 PHL      CE1    CD1    HD1     120.000    3.000
 PHL      CE1    CD1    CG      120.000    3.000
 PHL      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
 PHL      var_1    HO     O      C      CA       179.948   20.000   1
 PHL      var_2    O      C      CA     CB      -175.025   20.000   3
 PHL      var_3    C      CA     N      H         60.031   20.000   1
 PHL      var_4    C      CA     CB     CG       175.013   20.000   3
 PHL      var_5    CA     CB     CG     CD2      -90.248   20.000   2
 PHL      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PHL      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PHL      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PHL      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PHL      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PHL      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
 PHL      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
 PHL      plan-1    N         0.020
 PHL      plan-1    CA        0.020
 PHL      plan-1    H         0.020
 PHL      plan-1    H2        0.020
 PHL      plan-2    CG        0.020
 PHL      plan-2    CB        0.020
 PHL      plan-2    CD1       0.020
 PHL      plan-2    CD2       0.020
 PHL      plan-2    CE1       0.020
 PHL      plan-2    CE2       0.020
 PHL      plan-2    CZ        0.020
 PHL      plan-2    HD1       0.020
 PHL      plan-2    HD2       0.020
 PHL      plan-2    HE1       0.020
 PHL      plan-2    HE2       0.020
 PHL      plan-2    HZ        0.020
# ------------------------------------------------------
