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
HCS      HCS '2-AMINO-4-MERCAPTO-BUTYRIC ACID     ' peptide            16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HCS
#
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
 HCS           N      N    NH2       0.000      0.000    0.000    0.000
 HCS           HN1    H    H         0.000      0.601   -0.499    0.645
 HCS           HN2    H    H         0.000      0.342    0.221   -0.928
 HCS           CA     C    CH1       0.000     -1.354    0.399    0.405
 HCS           HCA    H    H         0.000     -1.420    1.496    0.432
 HCS           CB     C    CH2       0.000     -2.369   -0.148   -0.598
 HCS           HB2    H    H         0.000     -3.375    0.148   -0.294
 HCS           HB3    H    H         0.000     -2.303   -1.238   -0.623
 HCS           CG     C    CH2       0.000     -2.067    0.415   -1.988
 HCS           HG2    H    H         0.000     -1.060    0.120   -2.288
 HCS           HG3    H    H         0.000     -2.132    1.505   -1.959
 HCS           SD     S    SH1       0.000     -3.271   -0.233   -3.179
 HCS           HD     H    H         0.000     -2.775    0.402   -4.238
 HCS           C      C    C         0.000     -1.651   -0.155    1.775
 HCS           OXT    O    OC       -0.500     -2.427    0.456    2.543
 HCS           O      O    OC       -0.500     -1.125   -1.228    2.144
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
 HCS      N      n/a    CA     START
 HCS      HN1    N      .      .
 HCS      HN2    N      .      .
 HCS      CA     N      C      .
 HCS      HCA    CA     .      .
 HCS      CB     CA     CG     .
 HCS      HB2    CB     .      .
 HCS      HB3    CB     .      .
 HCS      CG     CB     SD     .
 HCS      HG2    CG     .      .
 HCS      HG3    CG     .      .
 HCS      SD     CG     HD     .
 HCS      HD     SD     .      .
 HCS      C      CA     .      END
 HCS      OXT    C      .      .
 HCS      O      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
 HCS      CA     N         single      1.450    0.020
 HCS      CB     CA        single      1.524    0.020
 HCS      C      CA        single      1.500    0.020
 HCS      HCA    CA        single      1.099    0.020
 HCS      CG     CB        single      1.524    0.020
 HCS      HB2    CB        single      1.092    0.020
 HCS      HB3    CB        single      1.092    0.020
 HCS      SD     CG        single      1.810    0.020
 HCS      HG2    CG        single      1.092    0.020
 HCS      HG3    CG        single      1.092    0.020
 HCS      HD     SD        single      1.330    0.020
 HCS      OXT    C         deloc       1.250    0.020
 HCS      O      C         deloc       1.250    0.020
 HCS      HN1    N         single      1.010    0.020
 HCS      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
 HCS      HN1    N      HN2     120.000    3.000
 HCS      HN1    N      CA      120.000    3.000
 HCS      HN2    N      CA      120.000    3.000
 HCS      N      CA     HCA     109.470    3.000
 HCS      N      CA     CB      109.470    3.000
 HCS      N      CA     C       109.470    3.000
 HCS      HCA    CA     CB      108.340    3.000
 HCS      HCA    CA     C       108.810    3.000
 HCS      CB     CA     C       109.470    3.000
 HCS      CA     CB     HB2     109.470    3.000
 HCS      CA     CB     HB3     109.470    3.000
 HCS      CA     CB     CG      111.000    3.000
 HCS      HB2    CB     HB3     107.900    3.000
 HCS      HB2    CB     CG      109.470    3.000
 HCS      HB3    CB     CG      109.470    3.000
 HCS      CB     CG     HG2     109.470    3.000
 HCS      CB     CG     HG3     109.470    3.000
 HCS      CB     CG     SD      109.470    3.000
 HCS      HG2    CG     HG3     107.900    3.000
 HCS      HG2    CG     SD      109.470    3.000
 HCS      HG3    CG     SD      109.470    3.000
 HCS      CG     SD     HD       96.000    3.000
 HCS      CA     C      OXT     118.500    3.000
 HCS      CA     C      O       118.500    3.000
 HCS      OXT    C      O       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
 HCS      var_1    HN2    N      CA     C        175.000   20.000   1
 HCS      var_2    N      CA     CB     CG       -60.058   20.000   3
 HCS      var_3    CA     CB     CG     SD      -179.996   20.000   3
 HCS      var_4    CB     CG     SD     HD      -179.983   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
 HCS      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
 HCS      plan-1    N         0.020
 HCS      plan-1    CA        0.020
 HCS      plan-1    HN1       0.020
 HCS      plan-1    HN2       0.020
 HCS      plan-2    C         0.020
 HCS      plan-2    CA        0.020
 HCS      plan-2    OXT       0.020
 HCS      plan-2    O         0.020
# ------------------------------------------------------
