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
CAD      CAD 'CACODYLIC ACID                      ' non-polymer        12   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAD
#
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
 CAD           O2     O    O         0.000      0.000    0.000    0.000
 CAD           AS     AS   AS        0.000     -1.340   -0.041   -0.844
 CAD           O1     O    OH1       0.000     -2.250    1.543   -0.628
 CAD           HO1    H    H         0.000     -2.525    1.800    0.250
 CAD           C2     C    CH3       0.000     -0.905   -0.300   -2.768
 CAD           H23    H    H         0.000     -0.299    0.501   -3.109
 CAD           H22    H    H         0.000     -0.381   -1.213   -2.897
 CAD           H21    H    H         0.000     -1.799   -0.329   -3.337
 CAD           C1     C    CH3       0.000     -2.475   -1.549   -0.211
 CAD           H13    H    H         0.000     -2.709   -1.415    0.815
 CAD           H12    H    H         0.000     -3.374   -1.581   -0.773
 CAD           H11    H    H         0.000     -1.954   -2.465   -0.334
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
 CAD      O2     n/a    AS     START
 CAD      AS     O2     C1     .
 CAD      O1     AS     HO1    .
 CAD      HO1    O1     .      .
 CAD      C2     AS     H21    .
 CAD      H23    C2     .      .
 CAD      H22    C2     .      .
 CAD      H21    C2     .      .
 CAD      C1     AS     H11    .
 CAD      H13    C1     .      .
 CAD      H12    C1     .      .
 CAD      H11    C1     .      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
 CAD      C1     AS        single      1.962    0.020
 CAD      C2     AS        single      1.962    0.020
 CAD      O1     AS        single      1.934    0.020
 CAD      AS     O2        double      1.740    0.020
 CAD      H11    C1        single      1.059    0.020
 CAD      H12    C1        single      1.059    0.020
 CAD      H13    C1        single      1.059    0.020
 CAD      H21    C2        single      1.059    0.020
 CAD      H22    C2        single      1.059    0.020
 CAD      H23    C2        single      1.059    0.020
 CAD      HO1    O1        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
 CAD      O2     AS     O1      109.470    3.000
 CAD      O2     AS     C2      109.470    3.000
 CAD      O2     AS     C1      109.470    3.000
 CAD      O1     AS     C2      109.470    3.000
 CAD      O1     AS     C1      109.470    3.000
 CAD      C2     AS     C1      109.470    3.000
 CAD      AS     O1     HO1     120.000    3.000
 CAD      AS     C2     H23     109.500    3.000
 CAD      AS     C2     H22     109.500    3.000
 CAD      AS     C2     H21     109.500    3.000
 CAD      H23    C2     H22     109.470    3.000
 CAD      H23    C2     H21     109.470    3.000
 CAD      H22    C2     H21     109.470    3.000
 CAD      AS     C1     H13     109.500    3.000
 CAD      AS     C1     H12     109.500    3.000
 CAD      AS     C1     H11     109.500    3.000
 CAD      H13    C1     H12     109.470    3.000
 CAD      H13    C1     H11     109.470    3.000
 CAD      H12    C1     H11     109.470    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
 CAD      var_1    O2     AS     O1     HO1      -59.980   20.000   1
 CAD      var_2    O2     AS     C2     H21     -179.994   20.000   1
 CAD      var_3    O2     AS     C1     H11      -60.025   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
 CAD      chir_01  AS     O2     O1     C2        both
# ------------------------------------------------------
