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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
CUS CUS '(N-SALICYLIDEN-L-LEUCINATO)-COPPER(I' non-polymer 33 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CUS
#
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
CUS O3 O O -0.500 2.145 6.141 1.997
CUS C8 C C 0.000 1.329 6.749 2.724
CUS C9 C CH1 0.000 0.762 5.972 3.881
CUS H9 H H 0.000 -0.249 6.307 4.153
CUS C10 C CH2 0.000 1.756 6.138 5.029
CUS H101 H H 0.000 2.699 6.447 4.574
CUS H102 H H 0.000 1.876 5.148 5.475
CUS C11 C CH1 0.000 1.358 7.138 6.107
CUS H11 H H 0.000 0.395 7.592 5.836
CUS C12 C CH3 0.000 2.408 8.240 6.241
CUS H123 H H 0.000 3.280 7.965 5.705
CUS H122 H H 0.000 2.023 9.145 5.848
CUS H121 H H 0.000 2.651 8.375 7.263
CUS C16 C CH3 0.000 1.206 6.408 7.431
CUS H163 H H 0.000 2.031 6.634 8.054
CUS H162 H H 0.000 0.311 6.718 7.903
CUS H161 H H 0.000 1.170 5.365 7.256
CUS N1 N N 0.000 0.807 4.535 3.564
CUS C1 C C1 0.000 0.064 3.723 4.181
CUS H1 H H 0.000 -0.601 4.152 4.912
CUS C2 C CR6 0.000 -0.005 2.253 4.023
CUS C3 C CR16 0.000 -0.969 1.622 4.814
CUS H3 H H 0.000 -1.585 2.215 5.479
CUS C4 C CR16 0.000 -1.149 0.249 4.760
CUS H4 H H 0.000 -1.902 -0.225 5.378
CUS C5 C CR16 0.000 -0.356 -0.523 3.906
CUS H5 H H 0.000 -0.496 -1.596 3.859
CUS C6 C CR16 0.000 0.612 0.086 3.117
CUS H6 H H 0.000 1.231 -0.513 2.460
CUS C7 C CR6 0.000 0.787 1.474 3.171
CUS O1 O O2 0.000 1.757 1.972 2.349
CUS CU1 CU CU 0.000 2.140 3.933 2.133
CUS O2 O O2 -0.500 1.030 7.941 2.491
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
CUS O3 n/a C8 START
CUS C8 O3 C9 .
CUS C9 C8 N1 .
CUS H9 C9 . .
CUS C10 C9 C11 .
CUS H101 C10 . .
CUS H102 C10 . .
CUS C11 C10 C16 .
CUS H11 C11 . .
CUS C12 C11 H121 .
CUS H123 C12 . .
CUS H122 C12 . .
CUS H121 C12 . .
CUS C16 C11 H161 .
CUS H163 C16 . .
CUS H162 C16 . .
CUS H161 C16 . .
CUS N1 C9 C1 .
CUS C1 N1 C2 .
CUS H1 C1 . .
CUS C2 C1 C3 .
CUS C3 C2 C4 .
CUS H3 C3 . .
CUS C4 C3 C5 .
CUS H4 C4 . .
CUS C5 C4 C6 .
CUS H5 C5 . .
CUS C6 C5 C7 .
CUS H6 C6 . .
CUS C7 C6 O1 .
CUS O1 C7 CU1 .
CUS CU1 O1 O2 .
CUS O2 CU1 . END
CUS O2 C8 . ADD
CUS N1 CU1 . ADD
CUS C2 C7 . 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
CUS O2 CU1 single 2.010 0.020
CUS O2 C8 deloc 1.454 0.020
CUS C8 O3 deloc 1.220 0.020
CUS C9 C8 single 1.500 0.020
CUS N1 C9 single 1.455 0.020
CUS H9 C9 single 1.099 0.020
CUS C10 C9 single 1.524 0.020
CUS H101 C10 single 1.092 0.020
CUS H102 C10 single 1.092 0.020
CUS C11 C10 single 1.524 0.020
CUS H11 C11 single 1.099 0.020
CUS C16 C11 single 1.524 0.020
CUS C12 C11 single 1.524 0.020
CUS H161 C16 single 1.059 0.020
CUS H162 C16 single 1.059 0.020
CUS H163 C16 single 1.059 0.020
CUS H121 C12 single 1.059 0.020
CUS H122 C12 single 1.059 0.020
CUS H123 C12 single 1.059 0.020
CUS C1 N1 double 1.260 0.020
CUS N1 CU1 single 1.995 0.020
CUS CU1 O1 single 2.010 0.020
CUS C2 C1 single 1.480 0.020
CUS H1 C1 single 1.077 0.020
CUS C3 C2 double 1.390 0.020
CUS C2 C7 single 1.487 0.020
CUS O1 C7 single 1.370 0.020
CUS C7 C6 double 1.390 0.020
CUS C6 C5 single 1.390 0.020
CUS H6 C6 single 1.083 0.020
CUS H5 C5 single 1.083 0.020
CUS C5 C4 double 1.390 0.020
CUS H4 C4 single 1.083 0.020
CUS C4 C3 single 1.390 0.020
CUS H3 C3 single 1.083 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
CUS O3 C8 C9 120.500 3.000
CUS O3 C8 O2 119.000 3.000
CUS C9 C8 O2 120.000 3.000
CUS C8 C9 H9 108.810 3.000
CUS C8 C9 C10 109.470 3.000
CUS C8 C9 N1 111.600 3.000
CUS H9 C9 C10 108.340 3.000
CUS H9 C9 N1 109.470 3.000
CUS C10 C9 N1 105.000 3.000
CUS C9 C10 H101 109.470 3.000
CUS C9 C10 H102 109.470 3.000
CUS C9 C10 C11 111.000 3.000
CUS H101 C10 H102 107.900 3.000
CUS H101 C10 C11 109.470 3.000
CUS H102 C10 C11 109.470 3.000
CUS C10 C11 H11 108.340 3.000
CUS C10 C11 C12 111.000 3.000
CUS C10 C11 C16 111.000 3.000
CUS H11 C11 C12 108.340 3.000
CUS H11 C11 C16 108.340 3.000
CUS C12 C11 C16 111.000 3.000
CUS C11 C12 H123 109.470 3.000
CUS C11 C12 H122 109.470 3.000
CUS C11 C12 H121 109.470 3.000
CUS H123 C12 H122 109.470 3.000
CUS H123 C12 H121 109.470 3.000
CUS H122 C12 H121 109.470 3.000
CUS C11 C16 H163 109.470 3.000
CUS C11 C16 H162 109.470 3.000
CUS C11 C16 H161 109.470 3.000
CUS H163 C16 H162 109.470 3.000
CUS H163 C16 H161 109.470 3.000
CUS H162 C16 H161 109.470 3.000
CUS C9 N1 C1 120.000 3.000
CUS C9 N1 CU1 120.000 3.000
CUS C1 N1 CU1 120.000 3.000
CUS N1 C1 H1 120.000 3.000
CUS N1 C1 C2 120.000 3.000
CUS H1 C1 C2 120.000 3.000
CUS C1 C2 C3 120.000 3.000
CUS C1 C2 C7 120.000 3.000
CUS C3 C2 C7 120.000 3.000
CUS C2 C3 H3 120.000 3.000
CUS C2 C3 C4 120.000 3.000
CUS H3 C3 C4 120.000 3.000
CUS C3 C4 H4 120.000 3.000
CUS C3 C4 C5 120.000 3.000
CUS H4 C4 C5 120.000 3.000
CUS C4 C5 H5 120.000 3.000
CUS C4 C5 C6 120.000 3.000
CUS H5 C5 C6 120.000 3.000
CUS C5 C6 H6 120.000 3.000
CUS C5 C6 C7 120.000 3.000
CUS H6 C6 C7 120.000 3.000
CUS C6 C7 O1 120.000 3.000
CUS C6 C7 C2 120.000 3.000
CUS O1 C7 C2 120.000 3.000
CUS C7 O1 CU1 120.000 3.000
CUS O1 CU1 O2 90.000 3.000
CUS O1 CU1 N1 90.000 3.000
CUS O2 CU1 N1 90.000 3.000
CUS CU1 O2 C8 120.000 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
CUS var_1 O3 C8 C9 N1 -25.678 20.000 3
CUS var_2 C8 C9 C10 C11 102.254 20.000 3
CUS var_3 C9 C10 C11 C16 117.687 20.000 3
CUS var_4 C10 C11 C12 H121 -131.859 20.000 3
CUS var_5 C10 C11 C16 H161 -14.085 20.000 3
CUS var_6 C8 C9 N1 C1 -159.718 20.000 3
CUS var_7 C9 N1 CU1 O1 175.767 20.000 1
CUS var_8 C9 N1 C1 C2 -178.408 20.000 1
CUS var_9 N1 C1 C2 C3 -177.624 20.000 1
CUS CONST_1 C1 C2 C7 C6 180.000 0.000 0
CUS CONST_2 C1 C2 C3 C4 180.000 0.000 0
CUS CONST_3 C2 C3 C4 C5 0.000 0.000 0
CUS CONST_4 C3 C4 C5 C6 0.000 0.000 0
CUS CONST_5 C4 C5 C6 C7 0.000 0.000 0
CUS CONST_6 C5 C6 C7 O1 180.000 0.000 0
CUS var_10 C6 C7 O1 CU1 175.839 20.000 1
CUS var_11 C7 O1 CU1 O2 -18.863 20.000 1
CUS var_12 O1 CU1 O2 C8 62.430 20.000 1
CUS var_13 CU1 O2 C8 O3 31.585 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
CUS chir_01 C9 C8 C10 N1 positiv
CUS chir_02 C11 C10 C16 C12 negativ
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
CUS plan-1 C8 0.020
CUS plan-1 O2 0.020
CUS plan-1 O3 0.020
CUS plan-1 C9 0.020
CUS plan-2 N1 0.020
CUS plan-2 C9 0.020
CUS plan-2 CU1 0.020
CUS plan-2 C1 0.020
CUS plan-2 H1 0.020
CUS plan-3 C1 0.020
CUS plan-3 N1 0.020
CUS plan-3 C2 0.020
CUS plan-3 H1 0.020
CUS plan-4 C2 0.020
CUS plan-4 C1 0.020
CUS plan-4 C7 0.020
CUS plan-4 C3 0.020
CUS plan-4 C6 0.020
CUS plan-4 C5 0.020
CUS plan-4 C4 0.020
CUS plan-4 O1 0.020
CUS plan-4 H6 0.020
CUS plan-4 H5 0.020
CUS plan-4 H4 0.020
CUS plan-4 H3 0.020
CUS plan-4 H1 0.020
# ------------------------------------------------------
|
