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
PCS      PCS 'PHENYLALANYLMETHYLCHLORIDE          ' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCS
#
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
 PCS           CL1    CL   CL        0.000      0.000    0.000    0.000
 PCS           CT     C    CH2       0.000     -1.743    0.415    0.200
 PCS           HT1    H    H         0.000     -1.834    1.454    0.523
 PCS           HT2    H    H         0.000     -2.187   -0.240    0.953
 PCS           C      C    C         0.000     -2.458    0.230   -1.113
 PCS           O      O    O         0.000     -1.847   -0.143   -2.085
 PCS           CA     C    CH1       0.000     -3.934    0.513   -1.212
 PCS           HA     H    H         0.000     -4.207    1.298   -0.493
 PCS           N      N    NH2       0.000     -4.254    0.964   -2.574
 PCS           H2     H    H         0.000     -4.662    1.878   -2.728
 PCS           H      H    H         0.000     -4.069    0.363   -3.369
 PCS           CB     C    CH2       0.000     -4.720   -0.760   -0.900
 PCS           HB2    H    H         0.000     -4.480   -1.096    0.112
 PCS           HB3    H    H         0.000     -4.448   -1.540   -1.614
 PCS           CG     C    CR6       0.000     -6.196   -0.477   -1.000
 PCS           CD2    C    CR16      0.000     -6.896   -0.054    0.114
 PCS           HD2    H    H         0.000     -6.385    0.069    1.061
 PCS           CE2    C    CR16      0.000     -8.250    0.210    0.021
 PCS           HE2    H    H         0.000     -8.797    0.550    0.892
 PCS           CZ     C    CR16      0.000     -8.905    0.042   -1.184
 PCS           HZ     H    H         0.000     -9.967    0.245   -1.256
 PCS           CE1    C    CR16      0.000     -8.207   -0.387   -2.297
 PCS           HE1    H    H         0.000     -8.721   -0.519   -3.241
 PCS           CD1    C    CR16      0.000     -6.852   -0.646   -2.204
 PCS           HD1    H    H         0.000     -6.305   -0.983   -3.076
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
 PCS      CL1    n/a    CT     START
 PCS      CT     CL1    C      .
 PCS      HT1    CT     .      .
 PCS      HT2    CT     .      .
 PCS      C      CT     CA     .
 PCS      O      C      .      .
 PCS      CA     C      CB     .
 PCS      HA     CA     .      .
 PCS      N      CA     H      .
 PCS      H2     N      .      .
 PCS      H      N      .      .
 PCS      CB     CA     CG     .
 PCS      HB2    CB     .      .
 PCS      HB3    CB     .      .
 PCS      CG     CB     CD2    .
 PCS      CD2    CG     CE2    .
 PCS      HD2    CD2    .      .
 PCS      CE2    CD2    CZ     .
 PCS      HE2    CE2    .      .
 PCS      CZ     CE2    CE1    .
 PCS      HZ     CZ     .      .
 PCS      CE1    CZ     CD1    .
 PCS      HE1    CE1    .      .
 PCS      CD1    CE1    HD1    .
 PCS      HD1    CD1    .      END
 PCS      CD1    CG     .    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
 PCS      N      CA        single      1.450    0.020
 PCS      H      N         single      1.010    0.020
 PCS      H2     N         single      1.010    0.020
 PCS      CA     C         single      1.500    0.020
 PCS      CB     CA        single      1.524    0.020
 PCS      HA     CA        single      1.099    0.020
 PCS      O      C         double      1.220    0.020
 PCS      C      CT        single      1.510    0.020
 PCS      CG     CB        single      1.511    0.020
 PCS      HB2    CB        single      1.092    0.020
 PCS      HB3    CB        single      1.092    0.020
 PCS      CD1    CG        double      1.390    0.020
 PCS      CD1    CE1       single      1.390    0.020
 PCS      HD1    CD1       single      1.083    0.020
 PCS      CD2    CG        single      1.390    0.020
 PCS      CE2    CD2       double      1.390    0.020
 PCS      HD2    CD2       single      1.083    0.020
 PCS      CZ     CE2       single      1.390    0.020
 PCS      HE2    CE2       single      1.083    0.020
 PCS      CE1    CZ        double      1.390    0.020
 PCS      HZ     CZ        single      1.083    0.020
 PCS      HE1    CE1       single      1.083    0.020
 PCS      CT     CL1       single      1.790    0.020
 PCS      HT1    CT        single      1.092    0.020
 PCS      HT2    CT        single      1.092    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
 PCS      CL1    CT     HT1     109.500    3.000
 PCS      CL1    CT     HT2     109.500    3.000
 PCS      CL1    CT     C       109.500    3.000
 PCS      HT1    CT     HT2     107.900    3.000
 PCS      HT1    CT     C       109.470    3.000
 PCS      HT2    CT     C       109.470    3.000
 PCS      CT     C      O       120.500    3.000
 PCS      CT     C      CA      120.000    3.000
 PCS      O      C      CA      120.500    3.000
 PCS      C      CA     HA      108.810    3.000
 PCS      C      CA     N       109.470    3.000
 PCS      C      CA     CB      109.470    3.000
 PCS      HA     CA     N       109.470    3.000
 PCS      HA     CA     CB      108.340    3.000
 PCS      N      CA     CB      109.470    3.000
 PCS      CA     N      H2      120.000    3.000
 PCS      CA     N      H       120.000    3.000
 PCS      H2     N      H       120.000    3.000
 PCS      CA     CB     HB2     109.470    3.000
 PCS      CA     CB     HB3     109.470    3.000
 PCS      CA     CB     CG      109.470    3.000
 PCS      HB2    CB     HB3     107.900    3.000
 PCS      HB2    CB     CG      109.470    3.000
 PCS      HB3    CB     CG      109.470    3.000
 PCS      CB     CG     CD2     120.000    3.000
 PCS      CB     CG     CD1     120.000    3.000
 PCS      CD2    CG     CD1     120.000    3.000
 PCS      CG     CD2    HD2     120.000    3.000
 PCS      CG     CD2    CE2     120.000    3.000
 PCS      HD2    CD2    CE2     120.000    3.000
 PCS      CD2    CE2    HE2     120.000    3.000
 PCS      CD2    CE2    CZ      120.000    3.000
 PCS      HE2    CE2    CZ      120.000    3.000
 PCS      CE2    CZ     HZ      120.000    3.000
 PCS      CE2    CZ     CE1     120.000    3.000
 PCS      HZ     CZ     CE1     120.000    3.000
 PCS      CZ     CE1    HE1     120.000    3.000
 PCS      CZ     CE1    CD1     120.000    3.000
 PCS      HE1    CE1    CD1     120.000    3.000
 PCS      CE1    CD1    HD1     120.000    3.000
 PCS      CE1    CD1    CG      120.000    3.000
 PCS      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
 PCS      var_1    CL1    CT     C      CA      -179.964   20.000   3
 PCS      var_2    CT     C      CA     CB       -90.078   20.000   3
 PCS      var_3    C      CA     N      H         60.025   20.000   1
 PCS      var_4    C      CA     CB     CG      -179.961   20.000   3
 PCS      var_5    CA     CB     CG     CD2      -90.303   20.000   2
 PCS      CONST_1  CB     CG     CD2    CE2      180.000    0.000   0
 PCS      CONST_2  CG     CD2    CE2    CZ         0.000    0.000   0
 PCS      CONST_3  CD2    CE2    CZ     CE1        0.000    0.000   0
 PCS      CONST_4  CE2    CZ     CE1    CD1        0.000    0.000   0
 PCS      CONST_5  CZ     CE1    CD1    CG         0.000    0.000   0
 PCS      CONST_6  CE1    CD1    CG     CB       180.000    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
 PCS      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
 PCS      plan-1    N         0.020
 PCS      plan-1    CA        0.020
 PCS      plan-1    H         0.020
 PCS      plan-1    H2        0.020
 PCS      plan-2    C         0.020
 PCS      plan-2    CA        0.020
 PCS      plan-2    O         0.020
 PCS      plan-2    CT        0.020
 PCS      plan-3    CD1       0.020
 PCS      plan-3    CG        0.020
 PCS      plan-3    CE1       0.020
 PCS      plan-3    HD1       0.020
 PCS      plan-3    CD2       0.020
 PCS      plan-3    CE2       0.020
 PCS      plan-3    CZ        0.020
 PCS      plan-3    CB        0.020
 PCS      plan-3    HD2       0.020
 PCS      plan-3    HE2       0.020
 PCS      plan-3    HZ        0.020
 PCS      plan-3    HE1       0.020
# ------------------------------------------------------
