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
CSB      CSB 'CYS BOUND TO LEAD ION               ' peptide            13   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSB
#
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
 CSB           N      N    NH2       0.000      0.000    0.000    0.000
 CSB           HN1    H    H         0.000     -0.716   -0.298    0.652
 CSB           HN2    H    H         0.000     -0.273    0.442   -0.870
 CSB           CA     C    CH1       0.000      1.420   -0.206    0.314
 CSB           HA     H    H         0.000      1.788   -0.987   -0.366
 CSB           CB     C    CH2       0.000      2.268    1.049    0.053
 CSB           HB2    H    H         0.000      2.143    1.311   -1.000
 CSB           HB3    H    H         0.000      3.310    0.781    0.239
 CSB           SG     S    S2        0.000      1.809    2.475    1.097
 CSB           PB     PB   PB        1.000      1.494    2.772    2.681
 CSB           C      C    C         0.000      1.510   -0.770    1.729
 CSB           O      O    OC       -0.500      0.519   -1.335    2.245
 CSB           OXT    O    OC       -0.500      2.627   -0.719    2.290
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
 CSB      N      n/a    CA     START
 CSB      HN1    N      .      .
 CSB      HN2    N      .      .
 CSB      CA     N      C      .
 CSB      HA     CA     .      .
 CSB      CB     CA     SG     .
 CSB      HB2    CB     .      .
 CSB      HB3    CB     .      .
 CSB      SG     CB     PB     .
 CSB      PB     SG     .      .
 CSB      C      CA     .      END
 CSB      O      C      .      .
 CSB      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
 CSB      CA     N         single      1.450    0.020
 CSB      CB     CA        single      1.524    0.020
 CSB      C      CA        single      1.500    0.020
 CSB      HA     CA        single      1.099    0.020
 CSB      SG     CB        single      1.762    0.020
 CSB      HB2    CB        single      1.092    0.020
 CSB      HB3    CB        single      1.092    0.020
 CSB      PB     SG        single      2.450    0.020
 CSB      O      C         deloc       1.250    0.020
 CSB      OXT    C         deloc       1.250    0.020
 CSB      HN1    N         single      1.010    0.020
 CSB      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
 CSB      HN1    N      HN2     120.000    3.000
 CSB      HN1    N      CA      120.000    3.000
 CSB      HN2    N      CA      120.000    3.000
 CSB      N      CA     HA      109.470    3.000
 CSB      N      CA     CB      109.470    3.000
 CSB      N      CA     C       109.470    3.000
 CSB      HA     CA     CB      108.340    3.000
 CSB      HA     CA     C       108.810    3.000
 CSB      CB     CA     C       109.470    3.000
 CSB      CA     CB     HB2     109.470    3.000
 CSB      CA     CB     HB3     109.470    3.000
 CSB      CA     CB     SG      109.500    3.000
 CSB      HB2    CB     HB3     107.900    3.000
 CSB      HB2    CB     SG      109.500    3.000
 CSB      HB3    CB     SG      109.500    3.000
 CSB      CB     SG     PB      137.808    3.000
 CSB      CA     C      O       118.500    3.000
 CSB      CA     C      OXT     118.500    3.000
 CSB      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
 CSB      var_1    HN2    N      CA     C        175.000   20.000   1
 CSB      var_2    N      CA     CB     SG        63.001   20.000   3
 CSB      var_3    CA     CB     SG     PB        46.950   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
 CSB      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
 CSB      plan-1    N         0.020
 CSB      plan-1    CA        0.020
 CSB      plan-1    HN1       0.020
 CSB      plan-1    HN2       0.020
 CSB      plan-2    C         0.020
 CSB      plan-2    CA        0.020
 CSB      plan-2    O         0.020
 CSB      plan-2    OXT       0.020
# ------------------------------------------------------
