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
MYQ      MYQ '(S)-(1,2-DICARBOXYETHYLTHIO)GOLD    ' non-polymer        13  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYQ
#
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
 MYQ           AU     AU   AU        0.000      0.000    0.000    0.000
 MYQ           S      S    S2        0.000     -1.493   -1.635    1.163
 MYQ           C2     C    CH1       0.000     -1.764   -3.143    0.219
 MYQ           H2     H    H         0.000     -1.099   -3.832    0.759
 MYQ           C1     C    C         0.000     -1.370   -3.440   -1.184
 MYQ           O2     O    OC       -0.500     -1.553   -4.557   -1.715
 MYQ           O1     O    OC       -0.500     -0.781   -2.590   -1.888
 MYQ           C3     C    CH2       0.000     -3.131   -3.718    0.613
 MYQ           H32    H    H         0.000     -3.544   -2.952    1.273
 MYQ           H31    H    H         0.000     -2.871   -4.601    1.201
 MYQ           C4     C    C         0.000     -4.164   -4.093   -0.442
 MYQ           O3     O    OC       -0.500     -4.813   -5.149   -0.270
 MYQ           O4     O    OC       -0.500     -4.401   -3.371   -1.436
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
 MYQ      AU     n/a    S      START
 MYQ      S      AU     C2     .
 MYQ      C2     S      C3     .
 MYQ      H2     C2     .      .
 MYQ      C1     C2     O1     .
 MYQ      O2     C1     .      .
 MYQ      O1     C1     .      .
 MYQ      C3     C2     C4     .
 MYQ      H32    C3     .      .
 MYQ      H31    C3     .      .
 MYQ      C4     C3     O4     .
 MYQ      O3     C4     .      .
 MYQ      O4     C4     .      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
 MYQ      C2     S         single      1.765    0.020
 MYQ      S      AU        single      1.800    0.020
 MYQ      O1     C1        deloc       1.250    0.020
 MYQ      O2     C1        deloc       1.250    0.020
 MYQ      O3     C4        deloc       1.250    0.020
 MYQ      O4     C4        deloc       1.250    0.020
 MYQ      C1     C2        single      1.500    0.020
 MYQ      C3     C2        single      1.524    0.020
 MYQ      H2     C2        single      1.099    0.020
 MYQ      C4     C3        single      1.510    0.020
 MYQ      H31    C3        single      1.092    0.020
 MYQ      H32    C3        single      1.092    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
 MYQ      AU     S      C2      113.194    3.000
 MYQ      S      C2     H2      109.500    3.000
 MYQ      S      C2     C1      109.500    3.000
 MYQ      S      C2     C3      109.500    3.000
 MYQ      H2     C2     C1      108.810    3.000
 MYQ      H2     C2     C3      108.340    3.000
 MYQ      C1     C2     C3      109.470    3.000
 MYQ      C2     C1     O2      118.500    3.000
 MYQ      C2     C1     O1      118.500    3.000
 MYQ      O2     C1     O1      123.000    3.000
 MYQ      C2     C3     H32     109.470    3.000
 MYQ      C2     C3     H31     109.470    3.000
 MYQ      C2     C3     C4      109.470    3.000
 MYQ      H32    C3     H31     107.900    3.000
 MYQ      H32    C3     C4      109.470    3.000
 MYQ      H31    C3     C4      109.470    3.000
 MYQ      C3     C4     O3      118.500    3.000
 MYQ      C3     C4     O4      118.500    3.000
 MYQ      O3     C4     O4      123.000    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
 MYQ      var_1    AU     S      C2     C3      -152.318   20.000   1
 MYQ      var_2    S      C2     C1     O1        -0.847   20.000   3
 MYQ      var_3    S      C2     C3     C4       128.815   20.000   3
 MYQ      var_4    C2     C3     C4     O4       -42.787   20.000   3
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
 MYQ      chir_01  C2     S      C1     C3        positiv
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
 MYQ      plan-1    C1        0.020
 MYQ      plan-1    O1        0.020
 MYQ      plan-1    O2        0.020
 MYQ      plan-1    C2        0.020
 MYQ      plan-2    C4        0.020
 MYQ      plan-2    O3        0.020
 MYQ      plan-2    O4        0.020
 MYQ      plan-2    C3        0.020
# ------------------------------------------------------
