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
PSW      PSW '3-(SULFANYLSELANYL)-L-ALANINE       ' peptide            14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSW
#
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
 PSW           N      N    NH2       0.000      0.000    0.000    0.000
 PSW           HN1    H    H         0.000      0.915   -0.237   -0.365
 PSW           HN2    H    H         0.000     -0.354    0.942   -0.120
 PSW           CA     C    CH1       0.000     -0.806   -1.012    0.696
 PSW           HA     H    H         0.000     -0.934   -0.719    1.747
 PSW           CB     C    CH2       0.000     -2.177   -1.122    0.025
 PSW           HB1C   H    H         0.000     -2.742   -1.936    0.485
 PSW           HB2C   H    H         0.000     -2.046   -1.327   -1.039
 PSW           SE     SE   SE        0.000     -3.152    0.563    0.253
 PSW           SD     S    SH1       0.000     -5.041    0.103   -0.796
 PSW           HD     H    H         0.000     -5.909    1.144   -0.777
 PSW           C      C    C         0.000     -0.106   -2.345    0.628
 PSW           O      O    OC       -0.500      0.768   -2.550   -0.244
 PSW           OXT    O    OC       -0.500     -0.398   -3.248    1.444
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
 PSW      N      n/a    CA     START
 PSW      HN1    N      .      .
 PSW      HN2    N      .      .
 PSW      CA     N      C      .
 PSW      HA     CA     .      .
 PSW      CB     CA     SE     .
 PSW      HB1C   CB     .      .
 PSW      HB2C   CB     .      .
 PSW      SE     CB     SD     .
 PSW      SD     SE     HD     .
 PSW      HD     SD     .      .
 PSW      C      CA     .      END
 PSW      O      C      .      .
 PSW      OXT    C      .      .
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
 PSW      CA     N         single      1.450    0.020
 PSW      O      C         deloc       1.250    0.020
 PSW      C      CA        single      1.500    0.020
 PSW      OXT    C         deloc       1.250    0.020
 PSW      CB     CA        single      1.524    0.020
 PSW      SE     CB        single      1.970    0.020
 PSW      SD     SE        single      1.900    0.020
 PSW      HA     CA        single      1.099    0.020
 PSW      HB1C   CB        single      1.092    0.020
 PSW      HB2C   CB        single      1.092    0.020
 PSW      HD     SD        single      1.330    0.020
 PSW      HN1    N         single      1.010    0.020
 PSW      HN2    N         single      1.010    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
 PSW      HN1    N      HN2     120.000    3.000
 PSW      HN1    N      CA      120.000    3.000
 PSW      HN2    N      CA      120.000    3.000
 PSW      N      CA     HA      109.470    3.000
 PSW      N      CA     CB      109.470    3.000
 PSW      N      CA     C       109.470    3.000
 PSW      HA     CA     CB      108.340    3.000
 PSW      HA     CA     C       108.810    3.000
 PSW      CB     CA     C       109.470    3.000
 PSW      CA     CB     HB1C    109.470    3.000
 PSW      CA     CB     HB2C    109.470    3.000
 PSW      CA     CB     SE      109.500    3.000
 PSW      HB1C   CB     HB2C    107.900    3.000
 PSW      HB1C   CB     SE      109.500    3.000
 PSW      HB2C   CB     SE      109.500    3.000
 PSW      CB     SE     SD       98.000    3.000
 PSW      SE     SD     HD      109.500    3.000
 PSW      CA     C      O       118.500    3.000
 PSW      CA     C      OXT     118.500    3.000
 PSW      O      C      OXT     123.000    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
 PSW      var_1    HN2    N      CA     C        175.000   20.000   1
 PSW      var_2    N      CA     CB     SE       -65.012   20.000   3
 PSW      var_3    CA     CB     SE     SD       179.966   20.000   1
 PSW      var_4    CB     SE     SD     HD       179.994   20.000   1
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
 PSW      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
 PSW      plan-1    N         0.020
 PSW      plan-1    CA        0.020
 PSW      plan-1    HN1       0.020
 PSW      plan-1    HN2       0.020
 PSW      plan-2    C         0.020
 PSW      plan-2    O         0.020
 PSW      plan-2    CA        0.020
 PSW      plan-2    OXT       0.020
# ------------------------------------------------------
