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
BCS      BCS 'BENZYLCYSTEINE                      ' peptide            26  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BCS
#
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
 BCS           N      N    NH2       0.000      0.000    0.000    0.000
 BCS           HN1    H    H         0.000      0.938   -0.375    0.086
 BCS           HN2    H    H         0.000     -0.265    0.485   -0.849
 BCS           CA     C    CH1       0.000     -0.966   -0.158    1.095
 BCS           HA     H    H         0.000     -1.217    0.829    1.507
 BCS           CB     C    CH2       0.000     -2.234   -0.826    0.564
 BCS           HB2    H    H         0.000     -2.951   -0.944    1.379
 BCS           HB3    H    H         0.000     -1.984   -1.807    0.156
 BCS           SG     S    S2        0.000     -2.962    0.205   -0.739
 BCS           CD     C    CH2       0.000     -4.406   -0.803   -1.170
 BCS           HD2    H    H         0.000     -5.041   -0.923   -0.290
 BCS           HD3    H    H         0.000     -4.074   -1.785   -1.514
 BCS           CE     C    CR6       0.000     -5.185   -0.122   -2.266
 BCS           CZ2    C    CR16      0.000     -6.195    0.764   -1.948
 BCS           HZ2    H    H         0.000     -6.431    0.967   -0.911
 BCS           CT2    C    CR16      0.000     -6.906    1.392   -2.953
 BCS           HT2    H    H         0.000     -7.692    2.094   -2.703
 BCS           CH     C    CR16      0.000     -6.614    1.125   -4.277
 BCS           HH     H    H         0.000     -7.174    1.614   -5.065
 BCS           CT1    C    CR16      0.000     -5.607    0.234   -4.595
 BCS           HT1    H    H         0.000     -5.376    0.024   -5.632
 BCS           CZ1    C    CR16      0.000     -4.893   -0.391   -3.589
 BCS           HZ1    H    H         0.000     -4.105   -1.091   -3.839
 BCS           C      C    C         0.000     -0.361   -1.014    2.177
 BCS           O      O    OC       -0.500      0.477   -1.895    1.884
 BCS           OXT    O    OC       -0.500     -0.699   -0.844    3.370
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
 BCS      N      n/a    CA     START
 BCS      HN1    N      .      .
 BCS      HN2    N      .      .
 BCS      CA     N      C      .
 BCS      HA     CA     .      .
 BCS      CB     CA     SG     .
 BCS      HB2    CB     .      .
 BCS      HB3    CB     .      .
 BCS      SG     CB     CD     .
 BCS      CD     SG     CE     .
 BCS      HD2    CD     .      .
 BCS      HD3    CD     .      .
 BCS      CE     CD     CZ2    .
 BCS      CZ2    CE     CT2    .
 BCS      HZ2    CZ2    .      .
 BCS      CT2    CZ2    CH     .
 BCS      HT2    CT2    .      .
 BCS      CH     CT2    CT1    .
 BCS      HH     CH     .      .
 BCS      CT1    CH     CZ1    .
 BCS      HT1    CT1    .      .
 BCS      CZ1    CT1    HZ1    .
 BCS      HZ1    CZ1    .      .
 BCS      C      CA     .      END
 BCS      O      C      .      .
 BCS      OXT    C      .      .
 BCS      CE     CZ1    .    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
 BCS      CA     N         single      1.450    0.020
 BCS      CB     CA        single      1.524    0.020
 BCS      C      CA        single      1.500    0.020
 BCS      HA     CA        single      1.099    0.020
 BCS      SG     CB        single      1.762    0.020
 BCS      HB2    CB        single      1.092    0.020
 BCS      HB3    CB        single      1.092    0.020
 BCS      CD     SG        single      1.762    0.020
 BCS      CE     CD        single      1.511    0.020
 BCS      HD2    CD        single      1.092    0.020
 BCS      HD3    CD        single      1.092    0.020
 BCS      CE     CZ1       double      1.390    0.020
 BCS      CZ2    CE        single      1.390    0.020
 BCS      CZ1    CT1       single      1.390    0.020
 BCS      HZ1    CZ1       single      1.083    0.020
 BCS      CT2    CZ2       double      1.390    0.020
 BCS      HZ2    CZ2       single      1.083    0.020
 BCS      CT1    CH        double      1.390    0.020
 BCS      HT1    CT1       single      1.083    0.020
 BCS      CH     CT2       single      1.390    0.020
 BCS      HT2    CT2       single      1.083    0.020
 BCS      HH     CH        single      1.083    0.020
 BCS      O      C         deloc       1.250    0.020
 BCS      OXT    C         deloc       1.250    0.020
 BCS      HN1    N         single      1.010    0.020
 BCS      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
 BCS      HN1    N      HN2     120.000    3.000
 BCS      HN1    N      CA      120.000    3.000
 BCS      HN2    N      CA      120.000    3.000
 BCS      N      CA     HA      109.470    3.000
 BCS      N      CA     CB      109.470    3.000
 BCS      N      CA     C       109.470    3.000
 BCS      HA     CA     CB      108.340    3.000
 BCS      HA     CA     C       108.810    3.000
 BCS      CB     CA     C       109.470    3.000
 BCS      CA     CB     HB2     109.470    3.000
 BCS      CA     CB     HB3     109.470    3.000
 BCS      CA     CB     SG      109.500    3.000
 BCS      HB2    CB     HB3     107.900    3.000
 BCS      HB2    CB     SG      109.500    3.000
 BCS      HB3    CB     SG      109.500    3.000
 BCS      CB     SG     CD      100.037    3.000
 BCS      SG     CD     HD2     109.500    3.000
 BCS      SG     CD     HD3     109.500    3.000
 BCS      SG     CD     CE      109.500    3.000
 BCS      HD2    CD     HD3     107.900    3.000
 BCS      HD2    CD     CE      109.470    3.000
 BCS      HD3    CD     CE      109.470    3.000
 BCS      CD     CE     CZ2     120.000    3.000
 BCS      CD     CE     CZ1     120.000    3.000
 BCS      CZ2    CE     CZ1     120.000    3.000
 BCS      CE     CZ2    HZ2     120.000    3.000
 BCS      CE     CZ2    CT2     120.000    3.000
 BCS      HZ2    CZ2    CT2     120.000    3.000
 BCS      CZ2    CT2    HT2     120.000    3.000
 BCS      CZ2    CT2    CH      120.000    3.000
 BCS      HT2    CT2    CH      120.000    3.000
 BCS      CT2    CH     HH      120.000    3.000
 BCS      CT2    CH     CT1     120.000    3.000
 BCS      HH     CH     CT1     120.000    3.000
 BCS      CH     CT1    HT1     120.000    3.000
 BCS      CH     CT1    CZ1     120.000    3.000
 BCS      HT1    CT1    CZ1     120.000    3.000
 BCS      CT1    CZ1    HZ1     120.000    3.000
 BCS      CT1    CZ1    CE      120.000    3.000
 BCS      HZ1    CZ1    CE      120.000    3.000
 BCS      CA     C      O       118.500    3.000
 BCS      CA     C      OXT     118.500    3.000
 BCS      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
 BCS      var_1    HN2    N      CA     C        175.000   20.000   1
 BCS      var_2    N      CA     CB     SG       -59.980   20.000   3
 BCS      var_3    CA     CB     SG     CD       179.981   20.000   1
 BCS      var_4    CB     SG     CD     CE       179.968   20.000   1
 BCS      var_5    SG     CD     CE     CZ2      -90.303   20.000   2
 BCS      CONST_1  CD     CE     CZ1    CT1      180.000    0.000   0
 BCS      CONST_2  CD     CE     CZ2    CT2      180.000    0.000   0
 BCS      CONST_3  CE     CZ2    CT2    CH         0.000    0.000   0
 BCS      CONST_4  CZ2    CT2    CH     CT1        0.000    0.000   0
 BCS      CONST_5  CT2    CH     CT1    CZ1        0.000    0.000   0
 BCS      CONST_6  CH     CT1    CZ1    CE         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
 BCS      chir_01  CA     N      CB     C         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
 BCS      plan-1    N         0.020
 BCS      plan-1    CA        0.020
 BCS      plan-1    HN1       0.020
 BCS      plan-1    HN2       0.020
 BCS      plan-2    CE        0.020
 BCS      plan-2    CD        0.020
 BCS      plan-2    CZ1       0.020
 BCS      plan-2    CZ2       0.020
 BCS      plan-2    CT1       0.020
 BCS      plan-2    CT2       0.020
 BCS      plan-2    CH        0.020
 BCS      plan-2    HZ1       0.020
 BCS      plan-2    HZ2       0.020
 BCS      plan-2    HT1       0.020
 BCS      plan-2    HT2       0.020
 BCS      plan-2    HH        0.020
 BCS      plan-3    C         0.020
 BCS      plan-3    CA        0.020
 BCS      plan-3    O         0.020
 BCS      plan-3    OXT       0.020
# ------------------------------------------------------
