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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
# ------------------------------------------------------
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