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
ASR      ASR '4-AMINOPHENYLARSONIC ACID           ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASR
#
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
 ASR           O1     O    O         0.000      0.000    0.000    0.000
 ASR           AS     AS   AS        0.000     -0.954    0.509    1.157
 ASR           O2     O    OH1       0.000     -1.050    2.345    1.109
 ASR           HO2    H    H         0.000     -0.247    2.850    1.217
 ASR           O3     O    OH1       0.000     -0.284   -0.027    2.783
 ASR           HO3    H    H         0.000     -0.759    0.211    3.577
 ASR           C1     C    CR6       0.000     -2.772   -0.257    0.904
 ASR           C6     C    CR16      0.000     -3.576   -0.502    2.001
 ASR           H6     H    H         0.000     -3.214   -0.281    2.997
 ASR           C5     C    CR16      0.000     -4.841   -1.030    1.828
 ASR           H5     H    H         0.000     -5.474   -1.213    2.687
 ASR           C4     C    CR6       0.000     -5.300   -1.325    0.551
 ASR           N7     N    NH2       0.000     -6.576   -1.864    0.374
 ASR           H72    H    H         0.000     -6.925   -2.081   -0.558
 ASR           H71    H    H         0.000     -7.179   -2.048    1.173
 ASR           C3     C    CR16      0.000     -4.489   -1.079   -0.548
 ASR           H3     H    H         0.000     -4.845   -1.304   -1.546
 ASR           C2     C    CR16      0.000     -3.227   -0.545   -0.369
 ASR           H2     H    H         0.000     -2.595   -0.353   -1.227
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
 ASR      O1     n/a    AS     START
 ASR      AS     O1     C1     .
 ASR      O2     AS     HO2    .
 ASR      HO2    O2     .      .
 ASR      O3     AS     HO3    .
 ASR      HO3    O3     .      .
 ASR      C1     AS     C6     .
 ASR      C6     C1     C5     .
 ASR      H6     C6     .      .
 ASR      C5     C6     C4     .
 ASR      H5     C5     .      .
 ASR      C4     C5     C3     .
 ASR      N7     C4     H71    .
 ASR      H72    N7     .      .
 ASR      H71    N7     .      .
 ASR      C3     C4     C2     .
 ASR      H3     C3     .      .
 ASR      C2     C3     H2     .
 ASR      H2     C2     .      END
 ASR      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
 ASR      AS     O1        double      1.740    0.020
 ASR      O2     AS        single      1.934    0.020
 ASR      O3     AS        single      1.934    0.020
 ASR      C1     AS        single      1.895    0.020
 ASR      HO2    O2        single      0.967    0.020
 ASR      HO3    O3        single      0.967    0.020
 ASR      C1     C2        double      1.390    0.020
 ASR      C6     C1        single      1.390    0.020
 ASR      C2     C3        single      1.390    0.020
 ASR      H2     C2        single      1.083    0.020
 ASR      C3     C4        double      1.390    0.020
 ASR      H3     C3        single      1.083    0.020
 ASR      C4     C5        single      1.390    0.020
 ASR      N7     C4        single      1.355    0.020
 ASR      C5     C6        double      1.390    0.020
 ASR      H5     C5        single      1.083    0.020
 ASR      H6     C6        single      1.083    0.020
 ASR      H71    N7        single      1.010    0.020
 ASR      H72    N7        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
 ASR      O1     AS     O2      109.470    3.000
 ASR      O1     AS     O3      109.470    3.000
 ASR      O1     AS     C1      109.470    3.000
 ASR      O2     AS     O3      109.470    3.000
 ASR      O2     AS     C1      109.470    3.000
 ASR      O3     AS     C1      109.470    3.000
 ASR      AS     O2     HO2     120.000    3.000
 ASR      AS     O3     HO3     120.000    3.000
 ASR      AS     C1     C6      120.000    3.000
 ASR      AS     C1     C2      120.000    3.000
 ASR      C6     C1     C2      120.000    3.000
 ASR      C1     C6     H6      120.000    3.000
 ASR      C1     C6     C5      120.000    3.000
 ASR      H6     C6     C5      120.000    3.000
 ASR      C6     C5     H5      120.000    3.000
 ASR      C6     C5     C4      120.000    3.000
 ASR      H5     C5     C4      120.000    3.000
 ASR      C5     C4     N7      120.000    3.000
 ASR      C5     C4     C3      120.000    3.000
 ASR      N7     C4     C3      120.000    3.000
 ASR      C4     N7     H72     120.000    3.000
 ASR      C4     N7     H71     120.000    3.000
 ASR      H72    N7     H71     120.000    3.000
 ASR      C4     C3     H3      120.000    3.000
 ASR      C4     C3     C2      120.000    3.000
 ASR      H3     C3     C2      120.000    3.000
 ASR      C3     C2     H2      120.000    3.000
 ASR      C3     C2     C1      120.000    3.000
 ASR      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
 ASR      var_1    O1     AS     O2     HO2      -59.945   20.000   1
 ASR      var_2    O1     AS     O3     HO3      179.992   20.000   1
 ASR      var_3    O1     AS     C1     C6       149.897   20.000   1
 ASR      CONST_1  AS     C1     C2     C3       180.000    0.000   0
 ASR      CONST_2  AS     C1     C6     C5       180.000    0.000   0
 ASR      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 ASR      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 ASR      CONST_5  C5     C4     N7     H71       -0.215    0.000   0
 ASR      CONST_6  C5     C4     C3     C2         0.000    0.000   0
 ASR      CONST_7  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
 ASR      chir_01  AS     O1     O2     O3        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
 ASR      plan-1    C1        0.020
 ASR      plan-1    AS        0.020
 ASR      plan-1    C2        0.020
 ASR      plan-1    C6        0.020
 ASR      plan-1    C3        0.020
 ASR      plan-1    C4        0.020
 ASR      plan-1    C5        0.020
 ASR      plan-1    H2        0.020
 ASR      plan-1    H3        0.020
 ASR      plan-1    N7        0.020
 ASR      plan-1    H5        0.020
 ASR      plan-1    H6        0.020
 ASR      plan-1    H72       0.020
 ASR      plan-1    H71       0.020
 ASR      plan-2    N7        0.020
 ASR      plan-2    C4        0.020
 ASR      plan-2    H71       0.020
 ASR      plan-2    H72       0.020
# ------------------------------------------------------
