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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
CUB CUB 'CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER ' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CUB
#
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
CUB OM1 O O 0.000 96.455 144.436 143.980
CUB MO MO MO 4.000 95.822 142.902 144.015
CUB OM2 O O2 0.000 97.006 141.839 145.204
CUB CZ C CT 0.000 97.615 141.071 144.390
CUB S S S2 0.000 97.095 141.349 142.783
CUB NZ N NT 0.000 98.595 140.228 144.647
CUB CU CU CU 1.000 98.816 138.831 143.505
CUB C1Z C CH2 0.000 99.010 140.139 146.033
CUB H11 H H 0.000 99.670 139.277 146.153
CUB H12 H H 0.000 98.127 140.010 146.662
CUB C2Z C CH2 0.000 99.686 141.301 146.410
CUB H21 H H 0.000 100.009 141.105 147.435
CUB H22 H H 0.000 98.914 142.073 146.414
CUB C3Z C CH2 0.000 100.749 141.723 145.670
CUB H31 H H 0.000 100.306 142.104 144.747
CUB H32 H H 0.000 101.311 140.812 145.454
CUB C4Z C CH3 0.000 101.736 142.828 146.288
CUB H43 H H 0.000 101.204 143.726 146.506
CUB H42 H H 0.000 102.178 142.472 147.191
CUB H41 H H 0.000 102.517 143.059 145.600
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
CUB OM1 n/a MO START
CUB MO OM1 OM2 .
CUB OM2 MO CZ .
CUB CZ OM2 NZ .
CUB S CZ . .
CUB NZ CZ C1Z .
CUB CU NZ . .
CUB C1Z NZ C2Z .
CUB H11 C1Z . .
CUB H12 C1Z . .
CUB C2Z C1Z C3Z .
CUB H21 C2Z . .
CUB H22 C2Z . .
CUB C3Z C2Z C4Z .
CUB H31 C3Z . .
CUB H32 C3Z . .
CUB C4Z C3Z H41 .
CUB H43 C4Z . .
CUB H42 C4Z . .
CUB H41 C4Z . END
CUB MO S . ADD
CUB MO CZ . 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
CUB C3Z C2Z single 1.524 0.020
CUB C4Z C3Z single 1.513 0.020
CUB H31 C3Z single 1.092 0.020
CUB H32 C3Z single 1.092 0.020
CUB C2Z C1Z single 1.524 0.020
CUB H21 C2Z single 1.092 0.020
CUB H22 C2Z single 1.092 0.020
CUB C1Z NZ single 1.469 0.020
CUB H11 C1Z single 1.092 0.020
CUB H12 C1Z single 1.092 0.020
CUB CU NZ single 2.085 0.020
CUB NZ CZ single 1.472 0.020
CUB MO S single 2.325 0.020
CUB MO CZ single 2.087 0.020
CUB OM2 MO single 1.960 0.020
CUB MO OM1 double 1.865 0.020
CUB S CZ single 1.762 0.020
CUB CZ OM2 single 1.426 0.020
CUB H41 C4Z single 1.059 0.020
CUB H42 C4Z single 1.059 0.020
CUB H43 C4Z 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
CUB OM1 MO OM2 90.000 3.000
CUB OM1 MO S 90.000 3.000
CUB OM1 MO CZ 90.000 3.000
CUB S MO CZ 46.692 3.000
CUB OM2 MO S 90.000 3.000
CUB OM2 MO CZ 41.117 3.000
CUB MO OM2 CZ 74.244 3.000
CUB OM2 CZ S 109.500 3.000
CUB OM2 CZ NZ 109.500 3.000
CUB OM2 CZ MO 64.639 3.000
CUB S CZ NZ 109.500 3.000
CUB S CZ MO 73.778 3.000
CUB NZ CZ MO 109.500 3.000
CUB CZ S MO 59.530 3.000
CUB CZ NZ CU 109.500 3.000
CUB CZ NZ C1Z 109.500 3.000
CUB CU NZ C1Z 109.500 3.000
CUB NZ C1Z H11 109.470 3.000
CUB NZ C1Z H12 109.470 3.000
CUB NZ C1Z C2Z 109.470 3.000
CUB H11 C1Z H12 107.900 3.000
CUB H11 C1Z C2Z 109.470 3.000
CUB H12 C1Z C2Z 109.470 3.000
CUB C1Z C2Z H21 109.470 3.000
CUB C1Z C2Z H22 109.470 3.000
CUB C1Z C2Z C3Z 111.000 3.000
CUB H21 C2Z H22 107.900 3.000
CUB H21 C2Z C3Z 109.470 3.000
CUB H22 C2Z C3Z 109.470 3.000
CUB C2Z C3Z H31 109.470 3.000
CUB C2Z C3Z H32 109.470 3.000
CUB C2Z C3Z C4Z 111.000 3.000
CUB H31 C3Z H32 107.900 3.000
CUB H31 C3Z C4Z 109.470 3.000
CUB H32 C3Z C4Z 109.470 3.000
CUB C3Z C4Z H43 109.470 3.000
CUB C3Z C4Z H42 109.470 3.000
CUB C3Z C4Z H41 109.470 3.000
CUB H43 C4Z H42 109.470 3.000
CUB H43 C4Z H41 109.470 3.000
CUB H42 C4Z H41 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
CUB var_1 OM1 MO S CZ 98.988 20.000 1
CUB var_2 OM1 MO CZ OM2 81.587 20.000 1
CUB var_3 OM1 MO OM2 CZ -108.599 20.000 1
CUB var_4 MO OM2 CZ NZ 174.334 20.000 1
CUB var_5 OM2 CZ S MO 0.423 20.000 1
CUB var_6 OM2 CZ NZ C1Z 1.658 20.000 1
CUB var_7 CZ NZ C1Z C2Z -71.234 20.000 1
CUB var_8 NZ C1Z C2Z C3Z -53.744 20.000 3
CUB var_9 C1Z C2Z C3Z C4Z -165.154 20.000 3
CUB var_10 C2Z C3Z C4Z H41 179.991 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
CUB chir_01 NZ C1Z CU CZ negativ
CUB chir_02 CZ NZ MO S negativ
# ------------------------------------------------------
|
