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
PDH      PDH '(2S)-2-AMINO-3-PHENYL-1-PROPANOL    ' non-polymer        24  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDH
#
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
 PDH           O      O    OH1       0.000      0.000    0.000    0.000
 PDH           HO     H    H         0.000      0.786   -0.463   -0.319
 PDH           C      C    CH2       0.000     -1.120   -0.886   -0.036
 PDH           H1     H    H         0.000     -0.920   -1.750    0.601
 PDH           H2     H    H         0.000     -1.284   -1.222   -1.062
 PDH           CA     C    CH1       0.000     -2.365   -0.155    0.469
 PDH           HA     H    H         0.000     -2.565    0.714   -0.173
 PDH           N      N    NH2       0.000     -2.143    0.296    1.848
 PDH           H      H    H         0.000     -2.188    1.282    2.077
 PDH           HN     H    H         0.000     -1.943   -0.375    2.580
 PDH           CB     C    CH2       0.000     -3.565   -1.103    0.430
 PDH           HB1    H    H         0.000     -3.365   -1.968    1.067
 PDH           HB2    H    H         0.000     -3.730   -1.439   -0.596
 PDH           CG     C    CR6       0.000     -4.790   -0.384    0.928
 PDH           CD2    C    CR16      0.000     -5.112   -0.413    2.271
 PDH           HD2    H    H         0.000     -4.484   -0.956    2.966
 PDH           CE2    C    CR16      0.000     -6.235    0.251    2.728
 PDH           HE2    H    H         0.000     -6.482    0.234    3.782
 PDH           CZ     C    CR16      0.000     -7.042    0.937    1.839
 PDH           HZ     H    H         0.000     -7.924    1.454    2.196
 PDH           CE1    C    CR16      0.000     -6.723    0.961    0.495
 PDH           HE1    H    H         0.000     -7.355    1.498   -0.201
 PDH           CD1    C    CR16      0.000     -5.598    0.301    0.039
 PDH           HD1    H    H         0.000     -5.349    0.320   -1.015
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
 PDH      O      n/a    C      START
 PDH      HO     O      .      .
 PDH      C      O      CA     .
 PDH      H1     C      .      .
 PDH      H2     C      .      .
 PDH      CA     C      CB     .
 PDH      HA     CA     .      .
 PDH      N      CA     HN     .
 PDH      H      N      .      .
 PDH      HN     N      .      .
 PDH      CB     CA     CG     .
 PDH      HB1    CB     .      .
 PDH      HB2    CB     .      .
 PDH      CG     CB     CD2    .
 PDH      CD2    CG     CE2    .
 PDH      HD2    CD2    .      .
 PDH      CE2    CD2    CZ     .
 PDH      HE2    CE2    .      .
 PDH      CZ     CE2    CE1    .
 PDH      HZ     CZ     .      .
 PDH      CE1    CZ     CD1    .
 PDH      HE1    CE1    .      .
 PDH      CD1    CE1    HD1    .
 PDH      HD1    CD1    .      END
 PDH      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
 PDH      C      O         single      1.432    0.020
 PDH      CA     C         single      1.524    0.020
 PDH      H1     C         single      1.092    0.020
 PDH      H2     C         single      1.092    0.020
 PDH      HO     O         single      0.967    0.020
 PDH      N      CA        single      1.450    0.020
 PDH      CB     CA        single      1.524    0.020
 PDH      HA     CA        single      1.099    0.020
 PDH      HN     N         single      1.010    0.020
 PDH      H      N         single      1.010    0.020
 PDH      CG     CB        single      1.511    0.020
 PDH      HB1    CB        single      1.092    0.020
 PDH      HB2    CB        single      1.092    0.020
 PDH      CG     CD1       double      1.390    0.020
 PDH      CD2    CG        single      1.390    0.020
 PDH      CD1    CE1       single      1.390    0.020
 PDH      HD1    CD1       single      1.083    0.020
 PDH      CE2    CD2       double      1.390    0.020
 PDH      HD2    CD2       single      1.083    0.020
 PDH      CE1    CZ        double      1.390    0.020
 PDH      HE1    CE1       single      1.083    0.020
 PDH      CZ     CE2       single      1.390    0.020
 PDH      HE2    CE2       single      1.083    0.020
 PDH      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
 PDH      HO     O      C       109.470    3.000
 PDH      O      C      H1      109.470    3.000
 PDH      O      C      H2      109.470    3.000
 PDH      O      C      CA      109.470    3.000
 PDH      H1     C      H2      107.900    3.000
 PDH      H1     C      CA      109.470    3.000
 PDH      H2     C      CA      109.470    3.000
 PDH      C      CA     HA      108.340    3.000
 PDH      C      CA     N       109.470    3.000
 PDH      C      CA     CB      109.470    3.000
 PDH      HA     CA     N       109.470    3.000
 PDH      HA     CA     CB      108.340    3.000
 PDH      N      CA     CB      109.470    3.000
 PDH      CA     N      H       120.000    3.000
 PDH      CA     N      HN      120.000    3.000
 PDH      H      N      HN      120.000    3.000
 PDH      CA     CB     HB1     109.470    3.000
 PDH      CA     CB     HB2     109.470    3.000
 PDH      CA     CB     CG      109.470    3.000
 PDH      HB1    CB     HB2     107.900    3.000
 PDH      HB1    CB     CG      109.470    3.000
 PDH      HB2    CB     CG      109.470    3.000
 PDH      CB     CG     CD2     120.000    3.000
 PDH      CB     CG     CD1     120.000    3.000
 PDH      CD2    CG     CD1     120.000    3.000
 PDH      CG     CD2    HD2     120.000    3.000
 PDH      CG     CD2    CE2     120.000    3.000
 PDH      HD2    CD2    CE2     120.000    3.000
 PDH      CD2    CE2    HE2     120.000    3.000
 PDH      CD2    CE2    CZ      120.000    3.000
 PDH      HE2    CE2    CZ      120.000    3.000
 PDH      CE2    CZ     HZ      120.000    3.000
 PDH      CE2    CZ     CE1     120.000    3.000
 PDH      HZ     CZ     CE1     120.000    3.000
 PDH      CZ     CE1    HE1     120.000    3.000
 PDH      CZ     CE1    CD1     120.000    3.000
 PDH      HE1    CE1    CD1     120.000    3.000
 PDH      CE1    CD1    HD1     120.000    3.000
 PDH      CE1    CD1    CG      120.000    3.000
 PDH      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
 PDH      var_1    HO     O      C      CA       179.951   20.000   1
 PDH      var_2    O      C      CA     CB       179.984   20.000   3
 PDH      var_3    C      CA     N      HN       -59.988   20.000   1
 PDH      var_4    C      CA     CB     CG       179.999   20.000   3
 PDH      var_5    CA     CB     CG     CD2      -90.282   20.000   2
 PDH      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PDH      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PDH      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PDH      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PDH      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PDH      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
 PDH      chir_01  CA     C      N      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
 PDH      plan-1    N         0.020
 PDH      plan-1    CA        0.020
 PDH      plan-1    HN        0.020
 PDH      plan-1    H         0.020
 PDH      plan-2    CG        0.020
 PDH      plan-2    CB        0.020
 PDH      plan-2    CD1       0.020
 PDH      plan-2    CD2       0.020
 PDH      plan-2    CE1       0.020
 PDH      plan-2    CE2       0.020
 PDH      plan-2    CZ        0.020
 PDH      plan-2    HD1       0.020
 PDH      plan-2    HD2       0.020
 PDH      plan-2    HE1       0.020
 PDH      plan-2    HE2       0.020
 PDH      plan-2    HZ        0.020
# ------------------------------------------------------
