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
CSD      CSD '3-SULFINOALANINE                    ' peptide            15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSD
#
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
 CSD           N      N    NH2       0.000      0.000    0.000    0.000
 CSD           HN1    H    H         0.000      0.733   -0.309    0.628
 CSD           HN2    H    H         0.000      0.228    0.214   -0.964
 CSD           CA     C    CH1       0.000     -1.380    0.137    0.482
 CSD           HA     H    H         0.000     -1.679    1.193    0.443
 CSD           CB     C    CH2       0.000     -2.314   -0.690   -0.402
 CSD           HB2    H    H         0.000     -3.340   -0.589   -0.042
 CSD           HB3    H    H         0.000     -2.017   -1.741   -0.361
 CSD           SG     S    S3        0.000     -2.210   -0.097   -2.112
 CSD           OD2    O    OH1       0.000     -3.195   -1.042   -2.782
 CSD           HD2    H    H         0.000     -3.334   -0.943   -3.712
 CSD           OD1    O    O         0.000     -2.921    1.127   -2.233
 CSD           C      C    C         0.000     -1.466   -0.357    1.903
 CSD           O      O    OC       -0.500     -0.699   -1.262    2.299
 CSD           OXT    O    OC       -0.500     -2.306    0.138    2.687
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
 CSD      N      n/a    CA     START
 CSD      HN1    N      .      .
 CSD      HN2    N      .      .
 CSD      CA     N      C      .
 CSD      HA     CA     .      .
 CSD      CB     CA     SG     .
 CSD      HB2    CB     .      .
 CSD      HB3    CB     .      .
 CSD      SG     CB     OD1    .
 CSD      OD2    SG     HD2    .
 CSD      HD2    OD2    .      .
 CSD      OD1    SG     .      .
 CSD      C      CA     .      END
 CSD      O      C      .      .
 CSD      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
 CSD      CA     N         single      1.450    0.020
 CSD      CB     CA        single      1.524    0.020
 CSD      C      CA        single      1.500    0.020
 CSD      HA     CA        single      1.099    0.020
 CSD      SG     CB        single      1.707    0.020
 CSD      HB2    CB        single      1.092    0.020
 CSD      HB3    CB        single      1.092    0.020
 CSD      OD1    SG        double      1.480    0.020
 CSD      OD2    SG        single      1.679    0.020
 CSD      O      C         deloc       1.250    0.020
 CSD      OXT    C         deloc       1.250    0.020
 CSD      HD2    OD2       single      0.967    0.020
 CSD      HN1    N         single      1.010    0.020
 CSD      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
 CSD      HN1    N      HN2     120.000    3.000
 CSD      HN1    N      CA      120.000    3.000
 CSD      HN2    N      CA      120.000    3.000
 CSD      N      CA     HA      109.470    3.000
 CSD      N      CA     CB      109.470    3.000
 CSD      N      CA     C       109.470    3.000
 CSD      HA     CA     CB      108.340    3.000
 CSD      HA     CA     C       108.810    3.000
 CSD      CB     CA     C       109.470    3.000
 CSD      CA     CB     HB2     109.470    3.000
 CSD      CA     CB     HB3     109.470    3.000
 CSD      CA     CB     SG      109.500    3.000
 CSD      HB2    CB     HB3     107.900    3.000
 CSD      HB2    CB     SG      109.500    3.000
 CSD      HB3    CB     SG      109.500    3.000
 CSD      CB     SG     OD2     100.077    3.000
 CSD      CB     SG     OD1     109.498    3.000
 CSD      OD2    SG     OD1     100.016    3.000
 CSD      SG     OD2    HD2     120.000    3.000
 CSD      CA     C      O       118.500    3.000
 CSD      CA     C      OXT     118.500    3.000
 CSD      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
 CSD      var_1    HN2    N      CA     C        175.000   20.000   1
 CSD      var_2    N      CA     CB     SG       -60.002   20.000   3
 CSD      var_3    CA     CB     SG     OD1      -75.517   20.000   1
 CSD      var_4    CB     SG     OD2    HD2      179.964   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
 CSD      chir_01  CA     N      CB     C         negativ
 CSD      chir_02  SG     CB     OD1    OD2       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
 CSD      plan-1    N         0.020
 CSD      plan-1    CA        0.020
 CSD      plan-1    HN1       0.020
 CSD      plan-1    HN2       0.020
 CSD      plan-2    C         0.020
 CSD      plan-2    CA        0.020
 CSD      plan-2    O         0.020
 CSD      plan-2    OXT       0.020
# ------------------------------------------------------
