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
PA0      PA0 'Phenylarsine oxide                  ' non-polymer        13   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PA0
#
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
 PA0           O8     O    O         0.000      0.000    0.000    0.000
 PA0           AS7    AS   AS1       0.000     -1.503    0.499    0.000
 PA0           C1     C    CR6       0.000     -2.990   -0.825    0.001
 PA0           C6     C    CR16      0.000     -2.710   -2.178   -0.003
 PA0           H6     H    H         0.000     -1.682   -2.519   -0.011
 PA0           C5     C    CR16      0.000     -3.743   -3.098    0.004
 PA0           H5     H    H         0.000     -3.524   -4.158    0.010
 PA0           C4     C    CR16      0.000     -5.055   -2.663    0.004
 PA0           H4     H    H         0.000     -5.864   -3.383    0.005
 PA0           C3     C    CR16      0.000     -5.335   -1.309    0.003
 PA0           H3     H    H         0.000     -6.363   -0.968    0.003
 PA0           C2     C    CR16      0.000     -4.302   -0.391    0.001
 PA0           H2     H    H         0.000     -4.521    0.670   -0.001
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
 PA0      O8     n/a    AS7    START
 PA0      AS7    O8     C1     .
 PA0      C1     AS7    C6     .
 PA0      C6     C1     C5     .
 PA0      H6     C6     .      .
 PA0      C5     C6     C4     .
 PA0      H5     C5     .      .
 PA0      C4     C5     C3     .
 PA0      H4     C4     .      .
 PA0      C3     C4     C2     .
 PA0      H3     C3     .      .
 PA0      C2     C3     H2     .
 PA0      H2     C2     .      END
 PA0      C1     C2     .    ADD
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
 PA0      AS7    O8        double      1.770    0.020
 PA0      C1     AS7       single      1.925    0.020
 PA0      C1     C2        single      1.390    0.020
 PA0      H2     C2        single      1.083    0.020
 PA0      C2     C3        double      1.390    0.020
 PA0      H3     C3        single      1.083    0.020
 PA0      C3     C4        single      1.390    0.020
 PA0      C4     C5        double      1.390    0.020
 PA0      H4     C4        single      1.083    0.020
 PA0      C5     C6        single      1.390    0.020
 PA0      H5     C5        single      1.083    0.020
 PA0      C6     C1        double      1.390    0.020
 PA0      H6     C6        single      1.083    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
 PA0      O8     AS7    C1      120.000    3.000
 PA0      AS7    C1     C6      120.000    3.000
 PA0      AS7    C1     C2      120.000    3.000
 PA0      C6     C1     C2      120.000    3.000
 PA0      C1     C6     H6      120.000    3.000
 PA0      C1     C6     C5      120.000    3.000
 PA0      H6     C6     C5      120.000    3.000
 PA0      C6     C5     H5      120.000    3.000
 PA0      C6     C5     C4      120.000    3.000
 PA0      H5     C5     C4      120.000    3.000
 PA0      C5     C4     H4      120.000    3.000
 PA0      C5     C4     C3      120.000    3.000
 PA0      H4     C4     C3      120.000    3.000
 PA0      C4     C3     H3      120.000    3.000
 PA0      C4     C3     C2      120.000    3.000
 PA0      H3     C3     C2      120.000    3.000
 PA0      C3     C2     H2      120.000    3.000
 PA0      C3     C2     C1      120.000    3.000
 PA0      H2     C2     C1      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
 PA0      var_1    C6     C1     AS7    O8         0.000   20.000   1
 PA0      CONST_1  AS7    C1     C2     C3       180.000    0.000   0
 PA0      CONST_2  AS7    C1     C6     C5       180.000    0.000   0
 PA0      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 PA0      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 PA0      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 PA0      CONST_6  C4     C3     C2     C1         0.000    0.000   0
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 PA0      chir_01  AS7    .      .      O8        cross3
                   C1     .      .      .      .
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
 PA0      plan-1    C1        0.020
 PA0      plan-1    AS7       0.020
 PA0      plan-1    C2        0.020
 PA0      plan-1    C6        0.020
 PA0      plan-1    C3        0.020
 PA0      plan-1    C4        0.020
 PA0      plan-1    C5        0.020
 PA0      plan-1    H2        0.020
 PA0      plan-1    H3        0.020
 PA0      plan-1    H4        0.020
 PA0      plan-1    H5        0.020
 PA0      plan-1    H6        0.020
# ------------------------------------------------------
