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
CAF      CAF 'S-DIMETHYLARSINOYL-CYSTEINE         ' peptide            22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAF
#
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
 CAF           N      N    NH2       0.000      0.000    0.000    0.000
 CAF           HN1    H    H         0.000      0.989   -0.220   -0.022
 CAF           HN2    H    H         0.000     -0.313    0.832    0.487
 CAF           CA     C    CH1       0.000     -0.971   -0.879   -0.667
 CAF           HA     H    H         0.000     -1.632   -1.332    0.085
 CAF           CB     C    CH2       0.000     -1.806   -0.059   -1.652
 CAF           HB2    H    H         0.000     -2.503   -0.719   -2.174
 CAF           HB3    H    H         0.000     -1.146    0.419   -2.378
 CAF           SG     S    S2        0.000     -2.735    1.211   -0.749
 CAF           AS     AS   AS        0.000     -4.349    0.033    0.262
 CAF           CE1    C    CH3       0.000     -3.536   -1.187    1.607
 CAF           HE13   H    H         0.000     -4.300   -1.654    2.177
 CAF           HE12   H    H         0.000     -2.963   -1.933    1.116
 CAF           HE11   H    H         0.000     -2.905   -0.635    2.257
 CAF           CE2    C    CH3       0.000     -5.609    1.277    1.170
 CAF           HE23   H    H         0.000     -6.375    0.723    1.651
 CAF           HE22   H    H         0.000     -5.087    1.850    1.893
 CAF           HE21   H    H         0.000     -6.045    1.929    0.456
 CAF           O1     O    O         0.000     -5.135   -0.820   -0.817
 CAF           C      C    C         0.000     -0.238   -1.965   -1.411
 CAF           O      O    OC       -0.500      0.967   -1.815   -1.709
 CAF           OXT    O    OC       -0.500     -0.836   -3.017   -1.729
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
 CAF      N      n/a    CA     START
 CAF      HN1    N      .      .
 CAF      HN2    N      .      .
 CAF      CA     N      C      .
 CAF      HA     CA     .      .
 CAF      CB     CA     SG     .
 CAF      HB2    CB     .      .
 CAF      HB3    CB     .      .
 CAF      SG     CB     AS     .
 CAF      AS     SG     O1     .
 CAF      CE1    AS     HE11   .
 CAF      HE13   CE1    .      .
 CAF      HE12   CE1    .      .
 CAF      HE11   CE1    .      .
 CAF      CE2    AS     HE21   .
 CAF      HE23   CE2    .      .
 CAF      HE22   CE2    .      .
 CAF      HE21   CE2    .      .
 CAF      O1     AS     .      .
 CAF      C      CA     .      END
 CAF      O      C      .      .
 CAF      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
 CAF      CA     N         single      1.450    0.020
 CAF      CB     CA        single      1.524    0.020
 CAF      C      CA        single      1.500    0.020
 CAF      HA     CA        single      1.099    0.020
 CAF      SG     CB        single      1.762    0.020
 CAF      HB2    CB        single      1.092    0.020
 CAF      HB3    CB        single      1.092    0.020
 CAF      O      C         deloc       1.250    0.020
 CAF      OXT    C         deloc       1.250    0.020
 CAF      AS     SG        single      2.200    0.020
 CAF      CE1    AS        single      1.962    0.020
 CAF      CE2    AS        single      1.962    0.020
 CAF      O1     AS        double      1.740    0.020
 CAF      HE11   CE1       single      1.059    0.020
 CAF      HE12   CE1       single      1.059    0.020
 CAF      HE13   CE1       single      1.059    0.020
 CAF      HE21   CE2       single      1.059    0.020
 CAF      HE22   CE2       single      1.059    0.020
 CAF      HE23   CE2       single      1.059    0.020
 CAF      HN1    N         single      1.010    0.020
 CAF      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
 CAF      HN1    N      HN2     120.000    3.000
 CAF      HN1    N      CA      120.000    3.000
 CAF      HN2    N      CA      120.000    3.000
 CAF      N      CA     HA      109.470    3.000
 CAF      N      CA     CB      109.470    3.000
 CAF      N      CA     C       109.470    3.000
 CAF      HA     CA     CB      108.340    3.000
 CAF      HA     CA     C       108.810    3.000
 CAF      CB     CA     C       109.470    3.000
 CAF      CA     CB     HB2     109.470    3.000
 CAF      CA     CB     HB3     109.470    3.000
 CAF      CA     CB     SG      109.500    3.000
 CAF      HB2    CB     HB3     107.900    3.000
 CAF      HB2    CB     SG      109.500    3.000
 CAF      HB3    CB     SG      109.500    3.000
 CAF      CB     SG     AS      103.022    3.000
 CAF      SG     AS     CE2     109.470    3.000
 CAF      SG     AS     CE1     109.470    3.000
 CAF      SG     AS     O1      109.470    3.000
 CAF      CE2    AS     CE1     109.470    3.000
 CAF      CE2    AS     O1      109.470    3.000
 CAF      CE1    AS     O1      109.470    3.000
 CAF      AS     CE2    HE23    109.500    3.000
 CAF      AS     CE2    HE22    109.500    3.000
 CAF      AS     CE2    HE21    109.500    3.000
 CAF      HE23   CE2    HE22    109.470    3.000
 CAF      HE23   CE2    HE21    109.470    3.000
 CAF      HE22   CE2    HE21    109.470    3.000
 CAF      AS     CE1    HE13    109.500    3.000
 CAF      AS     CE1    HE12    109.500    3.000
 CAF      AS     CE1    HE11    109.500    3.000
 CAF      HE13   CE1    HE12    109.470    3.000
 CAF      HE13   CE1    HE11    109.470    3.000
 CAF      HE12   CE1    HE11    109.470    3.000
 CAF      CA     C      O       118.500    3.000
 CAF      CA     C      OXT     118.500    3.000
 CAF      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
 CAF      var_1    HN2    N      CA     C        175.000   20.000   1
 CAF      var_2    N      CA     CB     SG       -61.992   20.000   3
 CAF      var_3    CA     CB     SG     AS       -73.941   20.000   1
 CAF      var_4    CB     SG     AS     O1       -54.209   20.000   1
 CAF      var_5    SG     AS     CE2    HE21      60.034   20.000   1
 CAF      var_6    SG     AS     CE1    HE11      52.618   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
 CAF      chir_01  CA     N      CB     C         negativ
 CAF      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
 CAF      plan-1    N         0.020
 CAF      plan-1    CA        0.020
 CAF      plan-1    HN1       0.020
 CAF      plan-1    HN2       0.020
 CAF      plan-2    C         0.020
 CAF      plan-2    CA        0.020
 CAF      plan-2    O         0.020
 CAF      plan-2    OXT       0.020
# ------------------------------------------------------
