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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
# ------------------------------------------------------
|
