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
CAC      CAC 'CACODYLATE ION                      ' non-polymer        11   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAC
#
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
 CAC           O2     O    O        -1.000     -8.103    9.162   23.790
 CAC           AS     AS   AS        0.000     -7.875    8.127   25.219
 CAC           O1     O    O         0.000     -7.834    8.918   26.861
 CAC           C2     C    CH3       0.000     -9.167    6.642   25.290
 CAC           H23    H    H         0.000     -8.863    5.942   26.025
 CAC           H22    H    H         0.000    -10.126    7.018   25.538
 CAC           H21    H    H         0.000     -9.210    6.164   24.346
 CAC           C1     C    CH3       0.000     -6.147    7.137   25.215
 CAC           H13    H    H         0.000     -5.343    7.819   25.331
 CAC           H12    H    H         0.000     -6.131    6.440   26.015
 CAC           H11    H    H         0.000     -6.033    6.617   24.297
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
 CAC      O2     n/a    AS     START
 CAC      AS     O2     C1     .
 CAC      O1     AS     .      .
 CAC      C2     AS     H21    .
 CAC      H23    C2     .      .
 CAC      H22    C2     .      .
 CAC      H21    C2     .      .
 CAC      C1     AS     H11    .
 CAC      H13    C1     .      .
 CAC      H12    C1     .      .
 CAC      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
 CAC      O1     AS        double      1.740    0.020
 CAC      AS     O2        single      1.740    0.020
 CAC      C1     AS        single      1.962    0.020
 CAC      C2     AS        single      1.962    0.020
 CAC      H11    C1        single      1.059    0.020
 CAC      H12    C1        single      1.059    0.020
 CAC      H13    C1        single      1.059    0.020
 CAC      H21    C2        single      1.059    0.020
 CAC      H22    C2        single      1.059    0.020
 CAC      H23    C2        single      1.059    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
 CAC      O2     AS     O1      109.470    3.000
 CAC      O2     AS     C2      109.470    3.000
 CAC      O2     AS     C1      109.470    3.000
 CAC      O1     AS     C2      109.470    3.000
 CAC      O1     AS     C1      109.470    3.000
 CAC      C2     AS     C1      109.470    3.000
 CAC      AS     C2     H23     109.500    3.000
 CAC      AS     C2     H22     109.500    3.000
 CAC      AS     C2     H21     109.500    3.000
 CAC      H23    C2     H22     109.470    3.000
 CAC      H23    C2     H21     109.470    3.000
 CAC      H22    C2     H21     109.470    3.000
 CAC      AS     C1     H13     109.500    3.000
 CAC      AS     C1     H12     109.500    3.000
 CAC      AS     C1     H11     109.500    3.000
 CAC      H13    C1     H12     109.470    3.000
 CAC      H13    C1     H11     109.470    3.000
 CAC      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
 CAC      var_1    O2     AS     C2     H21       47.566   20.000   1
 CAC      var_2    O2     AS     C1     H11      -52.037   20.000   1
# ------------------------------------------------------
