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
TAS      TAS 'TRIHYDROXYARSENITE(III)             ' non-polymer         7   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TAS
#
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
 TAS           O3     O    OH1       0.000      0.000    0.000    0.000
 TAS           H31    H    H         0.000      0.455   -0.309   -0.777
 TAS           AS     AS   AS1       0.000     -1.793   -0.371    0.169
 TAS           O2     O    OH1       0.000     -2.710    0.374   -1.241
 TAS           H21    H    H         0.000     -2.486    0.096   -2.123
 TAS           O1     O    OH1       0.000     -2.419    0.335    1.748
 TAS           H11    H    H         0.000     -2.030    0.034    2.564
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
 TAS      O3     n/a    AS     START
 TAS      H31    O3     .      .
 TAS      AS     O3     O1     .
 TAS      O2     AS     H21    .
 TAS      H21    O2     .      .
 TAS      O1     AS     H11    .
 TAS      H11    O1     .      END
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
 TAS      O1     AS        single      1.964    0.020
 TAS      O2     AS        single      1.964    0.020
 TAS      AS     O3        single      1.964    0.020
 TAS      H11    O1        single      0.967    0.020
 TAS      H21    O2        single      0.967    0.020
 TAS      H31    O3        single      0.967    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
 TAS      H31    O3     AS      120.000    3.000
 TAS      O3     AS     O2      120.000    3.000
 TAS      O3     AS     O1      120.000    3.000
 TAS      O2     AS     O1      120.000    3.000
 TAS      AS     O2     H21     120.000    3.000
 TAS      AS     O1     H11     120.000    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
 TAS      var_1    H31    O3     AS     O1       179.988   20.000   1
 TAS      var_2    O3     AS     O2     H21       60.039   20.000   1
 TAS      var_3    O3     AS     O1     H11      -60.073   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
 TAS      chir_01  AS     O3     O2     O1        both
# ------------------------------------------------------
