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
CAS      CAS 'S-(DIMETHYLARSENIC)CYSTEINE         ' peptide            21  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAS
#
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
 CAS           N      N    NH2       0.000      0.000    0.000    0.000
 CAS           HN1    H    H         0.000      0.948   -0.235    0.270
 CAS           HN2    H    H         0.000     -0.444   -0.512   -0.754
 CAS           CA     C    CH1       0.000     -0.724    1.073    0.694
 CAS           HA     H    H         0.000     -0.921    1.895   -0.008
 CAS           CB     C    CH2       0.000     -2.051    0.530    1.228
 CAS           HB2    H    H         0.000     -2.588    1.328    1.745
 CAS           HB3    H    H         0.000     -1.855   -0.286    1.926
 CAS           SG     S    S2        0.000     -3.054   -0.080   -0.153
 CAS           AS     AS   AS1       0.000     -4.867   -0.777    0.961
 CAS           CE2    C    CH3       0.000     -4.343   -2.186    2.265
 CAS           HE23   H    H         0.000     -5.201   -2.516    2.792
 CAS           HE22   H    H         0.000     -3.911   -3.003    1.747
 CAS           HE21   H    H         0.000     -3.639   -1.789    2.949
 CAS           CE1    C    CH3       0.000     -6.191   -1.522   -0.324
 CAS           HE13   H    H         0.000     -6.471   -0.773   -1.017
 CAS           HE12   H    H         0.000     -5.760   -2.339   -0.842
 CAS           HE11   H    H         0.000     -7.048   -1.852    0.204
 CAS           C      C    C         0.000      0.111    1.581    1.841
 CAS           O      O    OC       -0.500      0.902    0.810    2.428
 CAS           OXT    O    OC       -0.500      0.011    2.773    2.207
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
 CAS      N      n/a    CA     START
 CAS      HN1    N      .      .
 CAS      HN2    N      .      .
 CAS      CA     N      C      .
 CAS      HA     CA     .      .
 CAS      CB     CA     SG     .
 CAS      HB2    CB     .      .
 CAS      HB3    CB     .      .
 CAS      SG     CB     AS     .
 CAS      AS     SG     CE1    .
 CAS      CE2    AS     HE21   .
 CAS      HE23   CE2    .      .
 CAS      HE22   CE2    .      .
 CAS      HE21   CE2    .      .
 CAS      CE1    AS     HE11   .
 CAS      HE13   CE1    .      .
 CAS      HE12   CE1    .      .
 CAS      HE11   CE1    .      .
 CAS      C      CA     .      END
 CAS      O      C      .      .
 CAS      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
 CAS      CA     N         single      1.450    0.020
 CAS      CB     CA        single      1.524    0.020
 CAS      C      CA        single      1.500    0.020
 CAS      HA     CA        single      1.099    0.020
 CAS      SG     CB        single      1.762    0.020
 CAS      HB2    CB        single      1.092    0.020
 CAS      HB3    CB        single      1.092    0.020
 CAS      O      C         deloc       1.250    0.020
 CAS      OXT    C         deloc       1.250    0.020
 CAS      AS     SG        single      2.230    0.020
 CAS      CE1    AS        single      1.992    0.020
 CAS      CE2    AS        single      1.992    0.020
 CAS      HE11   CE1       single      1.059    0.020
 CAS      HE12   CE1       single      1.059    0.020
 CAS      HE13   CE1       single      1.059    0.020
 CAS      HE21   CE2       single      1.059    0.020
 CAS      HE22   CE2       single      1.059    0.020
 CAS      HE23   CE2       single      1.059    0.020
 CAS      HN1    N         single      1.010    0.020
 CAS      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
 CAS      HN1    N      HN2     120.000    3.000
 CAS      HN1    N      CA      120.000    3.000
 CAS      HN2    N      CA      120.000    3.000
 CAS      N      CA     HA      109.470    3.000
 CAS      N      CA     CB      109.470    3.000
 CAS      N      CA     C       109.470    3.000
 CAS      HA     CA     CB      108.340    3.000
 CAS      HA     CA     C       108.810    3.000
 CAS      CB     CA     C       109.470    3.000
 CAS      CA     CB     HB2     109.470    3.000
 CAS      CA     CB     HB3     109.470    3.000
 CAS      CA     CB     SG      109.500    3.000
 CAS      HB2    CB     HB3     107.900    3.000
 CAS      HB2    CB     SG      109.500    3.000
 CAS      HB3    CB     SG      109.500    3.000
 CAS      CB     SG     AS      100.012    3.000
 CAS      SG     AS     CE2     109.500    3.000
 CAS      SG     AS     CE1     109.500    3.000
 CAS      CE2    AS     CE1     109.500    3.000
 CAS      AS     CE2    HE23    109.500    3.000
 CAS      AS     CE2    HE22    109.500    3.000
 CAS      AS     CE2    HE21    109.500    3.000
 CAS      HE23   CE2    HE22    109.470    3.000
 CAS      HE23   CE2    HE21    109.470    3.000
 CAS      HE22   CE2    HE21    109.470    3.000
 CAS      AS     CE1    HE13    109.500    3.000
 CAS      AS     CE1    HE12    109.500    3.000
 CAS      AS     CE1    HE11    109.500    3.000
 CAS      HE13   CE1    HE12    109.470    3.000
 CAS      HE13   CE1    HE11    109.470    3.000
 CAS      HE12   CE1    HE11    109.470    3.000
 CAS      CA     C      O       118.500    3.000
 CAS      CA     C      OXT     118.500    3.000
 CAS      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
 CAS      var_1    HN2    N      CA     C        175.000   20.000   1
 CAS      var_2    N      CA     CB     SG       -59.985   20.000   3
 CAS      var_3    CA     CB     SG     AS      -179.992   20.000   1
 CAS      var_4    CB     SG     AS     CE1      179.981   20.000   1
 CAS      var_5    SG     AS     CE2    HE21      59.993   20.000   1
 CAS      var_6    SG     AS     CE1    HE11     179.989   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
 CAS      chir_01  CA     N      CB     C         negativ
 CAS      chir_02  AS     SG     CE2    CE1       both
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
 CAS      plan-1    N         0.020
 CAS      plan-1    CA        0.020
 CAS      plan-1    HN1       0.020
 CAS      plan-1    HN2       0.020
 CAS      plan-2    C         0.020
 CAS      plan-2    CA        0.020
 CAS      plan-2    O         0.020
 CAS      plan-2    OXT       0.020
# ------------------------------------------------------
