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
PSA      PSA '3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ' non-polymer        29  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSA
#
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
 PSA           OXT    O    OC       -0.500      0.000    0.000    0.000
 PSA           C      C    C         0.000     -1.077   -0.576   -0.269
 PSA           O      O    OC       -0.500     -1.092   -1.810   -0.474
 PSA           CM     C    CH2       0.000     -2.357    0.216   -0.345
 PSA           HM1    H    H         0.000     -2.264    0.981   -1.119
 PSA           HM2    H    H         0.000     -2.545    0.695    0.618
 PSA           CH     C    CH1       0.000     -3.517   -0.720   -0.687
 PSA           HC     H    H         0.000     -3.609   -1.489    0.093
 PSA           OH     O    OH1       0.000     -3.268   -1.346   -1.945
 PSA           HH     H    H         0.000     -3.188   -0.670   -2.631
 PSA           CA     C    CH1       0.000     -4.816    0.084   -0.763
 PSA           HA     H    H         0.000     -5.006    0.566    0.206
 PSA           N      N    NH2       0.000     -4.693    1.111   -1.805
 PSA           H2     H    H         0.000     -3.808    1.260   -2.275
 PSA           H      H    H         0.000     -5.493    1.678   -2.061
 PSA           CB     C    CH2       0.000     -5.976   -0.853   -1.104
 PSA           HB2    H    H         0.000     -6.066   -1.616   -0.328
 PSA           HB3    H    H         0.000     -5.785   -1.333   -2.066
 PSA           CG     C    CR6       0.000     -7.255   -0.060   -1.181
 PSA           CD2    C    CR16      0.000     -8.033    0.106   -0.051
 PSA           HD2    H    H         0.000     -7.724   -0.334    0.889
 PSA           CE2    C    CR16      0.000     -9.205    0.836   -0.121
 PSA           HE2    H    H         0.000     -9.812    0.972    0.766
 PSA           CZ     C    CR16      0.000     -9.604    1.391   -1.322
 PSA           HZ     H    H         0.000    -10.523    1.961   -1.378
 PSA           CE1    C    CR16      0.000     -8.828    1.220   -2.452
 PSA           HE1    H    H         0.000     -9.139    1.655   -3.394
 PSA           CD1    C    CR16      0.000     -7.654    0.494   -2.382
 PSA           HD1    H    H         0.000     -7.046    0.360   -3.269
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
 PSA      OXT    n/a    C      START
 PSA      C      OXT    CM     .
 PSA      O      C      .      .
 PSA      CM     C      CH     .
 PSA      HM1    CM     .      .
 PSA      HM2    CM     .      .
 PSA      CH     CM     CA     .
 PSA      HC     CH     .      .
 PSA      OH     CH     HH     .
 PSA      HH     OH     .      .
 PSA      CA     CH     CB     .
 PSA      HA     CA     .      .
 PSA      N      CA     H      .
 PSA      H2     N      .      .
 PSA      H      N      .      .
 PSA      CB     CA     CG     .
 PSA      HB2    CB     .      .
 PSA      HB3    CB     .      .
 PSA      CG     CB     CD2    .
 PSA      CD2    CG     CE2    .
 PSA      HD2    CD2    .      .
 PSA      CE2    CD2    CZ     .
 PSA      HE2    CE2    .      .
 PSA      CZ     CE2    CE1    .
 PSA      HZ     CZ     .      .
 PSA      CE1    CZ     CD1    .
 PSA      HE1    CE1    .      .
 PSA      CD1    CE1    HD1    .
 PSA      HD1    CD1    .      END
 PSA      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
 PSA      N      CA        single      1.450    0.020
 PSA      H      N         single      1.010    0.020
 PSA      H2     N         single      1.010    0.020
 PSA      CB     CA        single      1.524    0.020
 PSA      CA     CH        single      1.524    0.020
 PSA      HA     CA        single      1.099    0.020
 PSA      CG     CB        single      1.511    0.020
 PSA      HB2    CB        single      1.092    0.020
 PSA      HB3    CB        single      1.092    0.020
 PSA      CG     CD1       double      1.390    0.020
 PSA      CD2    CG        single      1.390    0.020
 PSA      CD1    CE1       single      1.390    0.020
 PSA      HD1    CD1       single      1.083    0.020
 PSA      CE2    CD2       double      1.390    0.020
 PSA      HD2    CD2       single      1.083    0.020
 PSA      CE1    CZ        double      1.390    0.020
 PSA      HE1    CE1       single      1.083    0.020
 PSA      CZ     CE2       single      1.390    0.020
 PSA      HE2    CE2       single      1.083    0.020
 PSA      HZ     CZ        single      1.083    0.020
 PSA      OH     CH        single      1.432    0.020
 PSA      CH     CM        single      1.524    0.020
 PSA      HC     CH        single      1.099    0.020
 PSA      HH     OH        single      0.967    0.020
 PSA      CM     C         single      1.510    0.020
 PSA      HM1    CM        single      1.092    0.020
 PSA      HM2    CM        single      1.092    0.020
 PSA      O      C         deloc       1.250    0.020
 PSA      C      OXT       deloc       1.250    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
 PSA      OXT    C      O       123.000    3.000
 PSA      OXT    C      CM      118.500    3.000
 PSA      O      C      CM      118.500    3.000
 PSA      C      CM     HM1     109.470    3.000
 PSA      C      CM     HM2     109.470    3.000
 PSA      C      CM     CH      109.470    3.000
 PSA      HM1    CM     HM2     107.900    3.000
 PSA      HM1    CM     CH      109.470    3.000
 PSA      HM2    CM     CH      109.470    3.000
 PSA      CM     CH     HC      108.340    3.000
 PSA      CM     CH     OH      109.470    3.000
 PSA      CM     CH     CA      111.000    3.000
 PSA      HC     CH     OH      109.470    3.000
 PSA      HC     CH     CA      108.340    3.000
 PSA      OH     CH     CA      109.470    3.000
 PSA      CH     OH     HH      109.470    3.000
 PSA      CH     CA     HA      108.340    3.000
 PSA      CH     CA     N       109.470    3.000
 PSA      CH     CA     CB      111.000    3.000
 PSA      HA     CA     N       109.470    3.000
 PSA      HA     CA     CB      108.340    3.000
 PSA      N      CA     CB      109.470    3.000
 PSA      CA     N      H2      120.000    3.000
 PSA      CA     N      H       120.000    3.000
 PSA      H2     N      H       120.000    3.000
 PSA      CA     CB     HB2     109.470    3.000
 PSA      CA     CB     HB3     109.470    3.000
 PSA      CA     CB     CG      109.470    3.000
 PSA      HB2    CB     HB3     107.900    3.000
 PSA      HB2    CB     CG      109.470    3.000
 PSA      HB3    CB     CG      109.470    3.000
 PSA      CB     CG     CD2     120.000    3.000
 PSA      CB     CG     CD1     120.000    3.000
 PSA      CD2    CG     CD1     120.000    3.000
 PSA      CG     CD2    HD2     120.000    3.000
 PSA      CG     CD2    CE2     120.000    3.000
 PSA      HD2    CD2    CE2     120.000    3.000
 PSA      CD2    CE2    HE2     120.000    3.000
 PSA      CD2    CE2    CZ      120.000    3.000
 PSA      HE2    CE2    CZ      120.000    3.000
 PSA      CE2    CZ     HZ      120.000    3.000
 PSA      CE2    CZ     CE1     120.000    3.000
 PSA      HZ     CZ     CE1     120.000    3.000
 PSA      CZ     CE1    HE1     120.000    3.000
 PSA      CZ     CE1    CD1     120.000    3.000
 PSA      HE1    CE1    CD1     120.000    3.000
 PSA      CE1    CD1    HD1     120.000    3.000
 PSA      CE1    CD1    CG      120.000    3.000
 PSA      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
 PSA      var_1    OXT    C      CM     CH       179.991   20.000   3
 PSA      var_2    C      CM     CH     CA       179.968   20.000   3
 PSA      var_3    CM     CH     OH     HH       -60.065   20.000   1
 PSA      var_4    CM     CH     CA     CB      -179.962   20.000   3
 PSA      var_5    CH     CA     N      H        173.754   20.000   1
 PSA      var_6    CH     CA     CB     CG      -179.928   20.000   3
 PSA      var_7    CA     CB     CG     CD2      -90.325   20.000   2
 PSA      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PSA      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PSA      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PSA      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PSA      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PSA      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
 PSA      chir_01  CA     N      CB     CH        negativ
 PSA      chir_02  CH     CA     OH     CM        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
 PSA      plan-1    N         0.020
 PSA      plan-1    CA        0.020
 PSA      plan-1    H         0.020
 PSA      plan-1    H2        0.020
 PSA      plan-2    CG        0.020
 PSA      plan-2    CB        0.020
 PSA      plan-2    CD1       0.020
 PSA      plan-2    CD2       0.020
 PSA      plan-2    CE1       0.020
 PSA      plan-2    CE2       0.020
 PSA      plan-2    CZ        0.020
 PSA      plan-2    HD1       0.020
 PSA      plan-2    HD2       0.020
 PSA      plan-2    HE1       0.020
 PSA      plan-2    HE2       0.020
 PSA      plan-2    HZ        0.020
 PSA      plan-3    C         0.020
 PSA      plan-3    CM        0.020
 PSA      plan-3    O         0.020
 PSA      plan-3    OXT       0.020
# ------------------------------------------------------
