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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
CUZ CUZ '(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ' non-polymer 5 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CUZ
#
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
CUZ CU1 CU CU 0.000 109.445 32.490 -5.787
CUZ S1 S ST 0.000 109.822 34.742 -5.721
CUZ CU2 CU CU 0.000 112.056 34.438 -5.106
CUZ CU3 CU CU 0.000 110.644 34.065 -8.097
CUZ CU4 CU CU 0.000 108.226 33.930 -7.437
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
CUZ CU1 n/a S1 START
CUZ S1 CU1 CU4 .
CUZ CU2 S1 . .
CUZ CU3 S1 . .
CUZ CU4 S1 . END
CUZ CU1 CU3 . ADD
CUZ CU1 CU4 . ADD
CUZ CU2 CU3 . ADD
CUZ CU2 CU4 . ADD
CUZ CU3 CU4 . 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
CUZ CU1 CU3 single 2.750 0.020
CUZ CU1 CU4 single 2.750 0.020
CUZ S1 CU1 single 2.275 0.020
CUZ CU2 CU3 single 2.750 0.020
CUZ CU2 CU4 single 2.750 0.020
CUZ CU2 S1 single 2.275 0.020
CUZ CU3 CU4 single 2.750 0.020
CUZ CU3 S1 single 2.275 0.020
CUZ CU4 S1 single 2.275 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
CUZ CU3 CU1 CU4 60.000 3.000
CUZ S1 CU1 CU3 52.815 3.000
CUZ S1 CU1 CU4 52.815 3.000
CUZ CU1 S1 CU2 109.500 3.000
CUZ CU1 S1 CU3 74.371 3.000
CUZ CU1 S1 CU4 74.371 3.000
CUZ CU2 S1 CU3 74.371 3.000
CUZ CU2 S1 CU4 74.371 3.000
CUZ CU3 S1 CU4 74.371 3.000
CUZ S1 CU2 CU3 52.815 3.000
CUZ S1 CU2 CU4 52.815 3.000
CUZ CU3 CU2 CU4 60.000 3.000
CUZ S1 CU3 CU1 52.815 3.000
CUZ S1 CU3 CU2 52.815 3.000
CUZ S1 CU3 CU4 52.815 3.000
CUZ CU1 CU3 CU2 90.000 3.000
CUZ CU1 CU3 CU4 60.000 3.000
CUZ CU2 CU3 CU4 60.000 3.000
CUZ S1 CU4 CU1 52.815 3.000
CUZ S1 CU4 CU2 52.815 3.000
CUZ S1 CU4 CU3 52.815 3.000
CUZ CU1 CU4 CU2 90.000 3.000
CUZ CU1 CU4 CU3 60.000 3.000
CUZ CU2 CU4 CU3 60.000 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
CUZ var_1 CU1 S1 CU2 CU3 76.386 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
CUZ chir_01 S1 CU1 CU2 CU3 negativ
# ------------------------------------------------------
|
