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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
CUP CUP '(N-SALICYLIDEN-L-PHENYLALANATO)-COPP' non-polymer 34 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CUP
#
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
CUP O3 O O -0.500 0.000 0.000 0.000
CUP C8 C C 0.000 -0.803 0.513 0.811
CUP C9 C CH1 0.000 -1.038 1.993 0.913
CUP H9 H H 0.000 -0.873 2.488 -0.054
CUP C10 C CH2 0.000 -0.017 2.466 1.961
CUP H101 H H 0.000 0.959 2.118 1.615
CUP H102 H H 0.000 -0.275 1.957 2.891
CUP C11 C CR6 0.000 0.034 3.955 2.198
CUP C12 C CR16 0.000 -0.434 4.461 3.417
CUP H12 H H 0.000 -0.817 3.790 4.177
CUP C13 C CR16 0.000 -0.403 5.852 3.646
CUP H13 H H 0.000 -0.783 6.261 4.573
CUP C14 C CR16 0.000 0.124 6.698 2.665
CUP H14 H H 0.000 0.171 7.764 2.852
CUP C15 C CR16 0.000 0.590 6.195 1.446
CUP H15 H H 0.000 0.978 6.866 0.689
CUP C16 C CR16 0.000 0.550 4.811 1.215
CUP H16 H H 0.000 0.917 4.406 0.280
CUP N1 N N 0.000 -2.370 2.317 1.458
CUP C1 C C1 0.000 -2.920 3.414 1.127
CUP H1 H H 0.000 -2.318 4.068 0.519
CUP C2 C CR6 0.000 -4.274 3.921 1.461
CUP C3 C CR16 0.000 -4.624 5.122 0.830
CUP H3 H H 0.000 -3.912 5.607 0.174
CUP C4 C CR16 0.000 -5.867 5.695 1.035
CUP H4 H H 0.000 -6.122 6.624 0.540
CUP C5 C CR16 0.000 -6.784 5.083 1.873
CUP H5 H H 0.000 -7.760 5.525 2.026
CUP C6 C CR16 0.000 -6.447 3.904 2.514
CUP H6 H H 0.000 -7.158 3.439 3.186
CUP C7 C CR6 0.000 -5.195 3.302 2.303
CUP O1 O O2 0.000 -4.935 2.152 2.982
CUP CU1 CU CU 0.000 -3.180 1.074 2.666
CUP O2 O O2 -0.500 -1.446 -0.166 1.642
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
CUP O3 n/a C8 START
CUP C8 O3 C9 .
CUP C9 C8 N1 .
CUP H9 C9 . .
CUP C10 C9 C11 .
CUP H101 C10 . .
CUP H102 C10 . .
CUP C11 C10 C12 .
CUP C12 C11 C13 .
CUP H12 C12 . .
CUP C13 C12 C14 .
CUP H13 C13 . .
CUP C14 C13 C15 .
CUP H14 C14 . .
CUP C15 C14 C16 .
CUP H15 C15 . .
CUP C16 C15 H16 .
CUP H16 C16 . .
CUP N1 C9 C1 .
CUP C1 N1 C2 .
CUP H1 C1 . .
CUP C2 C1 C3 .
CUP C3 C2 C4 .
CUP H3 C3 . .
CUP C4 C3 C5 .
CUP H4 C4 . .
CUP C5 C4 C6 .
CUP H5 C5 . .
CUP C6 C5 C7 .
CUP H6 C6 . .
CUP C7 C6 O1 .
CUP O1 C7 CU1 .
CUP CU1 O1 O2 .
CUP O2 CU1 . END
CUP C8 O2 . ADD
CUP C11 C16 . ADD
CUP N1 CU1 . ADD
CUP 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
CUP C8 O3 deloc 1.220 0.020
CUP C9 C8 single 1.500 0.020
CUP C8 O2 deloc 1.454 0.020
CUP O2 CU1 single 2.010 0.020
CUP C10 C9 single 1.524 0.020
CUP H9 C9 single 1.099 0.020
CUP N1 C9 single 1.455 0.020
CUP C11 C10 single 1.511 0.020
CUP H101 C10 single 1.092 0.020
CUP H102 C10 single 1.092 0.020
CUP C12 C11 single 1.390 0.020
CUP C11 C16 double 1.390 0.020
CUP H16 C16 single 1.083 0.020
CUP C16 C15 single 1.390 0.020
CUP C15 C14 double 1.390 0.020
CUP H15 C15 single 1.083 0.020
CUP H14 C14 single 1.083 0.020
CUP C14 C13 single 1.390 0.020
CUP H13 C13 single 1.083 0.020
CUP C13 C12 double 1.390 0.020
CUP H12 C12 single 1.083 0.020
CUP C1 N1 double 1.260 0.020
CUP N1 CU1 single 1.995 0.020
CUP CU1 O1 single 2.010 0.020
CUP C2 C1 single 1.480 0.020
CUP H1 C1 single 1.077 0.020
CUP C3 C2 double 1.390 0.020
CUP C2 C7 single 1.487 0.020
CUP O1 C7 single 1.370 0.020
CUP C7 C6 double 1.390 0.020
CUP H6 C6 single 1.083 0.020
CUP C6 C5 single 1.390 0.020
CUP H5 C5 single 1.083 0.020
CUP C5 C4 double 1.390 0.020
CUP H4 C4 single 1.083 0.020
CUP C4 C3 single 1.390 0.020
CUP 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
CUP O3 C8 C9 120.500 3.000
CUP O3 C8 O2 119.000 3.000
CUP C9 C8 O2 120.000 3.000
CUP C8 C9 H9 108.810 3.000
CUP C8 C9 C10 109.470 3.000
CUP C8 C9 N1 111.600 3.000
CUP H9 C9 C10 108.340 3.000
CUP H9 C9 N1 109.470 3.000
CUP C10 C9 N1 105.000 3.000
CUP C9 C10 H101 109.470 3.000
CUP C9 C10 H102 109.470 3.000
CUP C9 C10 C11 109.470 3.000
CUP H101 C10 H102 107.900 3.000
CUP H101 C10 C11 109.470 3.000
CUP H102 C10 C11 109.470 3.000
CUP C10 C11 C12 120.000 3.000
CUP C10 C11 C16 120.000 3.000
CUP C12 C11 C16 120.000 3.000
CUP C11 C12 H12 120.000 3.000
CUP C11 C12 C13 120.000 3.000
CUP H12 C12 C13 120.000 3.000
CUP C12 C13 H13 120.000 3.000
CUP C12 C13 C14 120.000 3.000
CUP H13 C13 C14 120.000 3.000
CUP C13 C14 H14 120.000 3.000
CUP C13 C14 C15 120.000 3.000
CUP H14 C14 C15 120.000 3.000
CUP C14 C15 H15 120.000 3.000
CUP C14 C15 C16 120.000 3.000
CUP H15 C15 C16 120.000 3.000
CUP C15 C16 H16 120.000 3.000
CUP C15 C16 C11 120.000 3.000
CUP H16 C16 C11 120.000 3.000
CUP C9 N1 C1 120.000 3.000
CUP C9 N1 CU1 120.000 3.000
CUP C1 N1 CU1 120.000 3.000
CUP N1 C1 H1 120.000 3.000
CUP N1 C1 C2 120.000 3.000
CUP H1 C1 C2 120.000 3.000
CUP C1 C2 C3 120.000 3.000
CUP C1 C2 C7 120.000 3.000
CUP C3 C2 C7 120.000 3.000
CUP C2 C3 H3 120.000 3.000
CUP C2 C3 C4 120.000 3.000
CUP H3 C3 C4 120.000 3.000
CUP C3 C4 H4 120.000 3.000
CUP C3 C4 C5 120.000 3.000
CUP H4 C4 C5 120.000 3.000
CUP C4 C5 H5 120.000 3.000
CUP C4 C5 C6 120.000 3.000
CUP H5 C5 C6 120.000 3.000
CUP C5 C6 H6 120.000 3.000
CUP C5 C6 C7 120.000 3.000
CUP H6 C6 C7 120.000 3.000
CUP C6 C7 O1 120.000 3.000
CUP C6 C7 C2 120.000 3.000
CUP O1 C7 C2 120.000 3.000
CUP C7 O1 CU1 120.000 3.000
CUP O1 CU1 O2 180.000 3.000
CUP O1 CU1 N1 90.000 3.000
CUP O2 CU1 N1 90.000 3.000
CUP 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
CUP var_1 O3 C8 O2 CU1 180.000 20.000 1
CUP var_2 O3 C8 C9 N1 150.000 20.000 3
CUP var_3 C8 C9 C10 C11 175.991 20.000 3
CUP var_4 C9 C10 C11 C12 110.259 20.000 2
CUP CONST_1 C10 C11 C16 C15 180.000 0.000 0
CUP CONST_2 C10 C11 C12 C13 180.000 0.000 0
CUP CONST_3 C11 C12 C13 C14 0.000 0.000 0
CUP CONST_4 C12 C13 C14 C15 0.000 0.000 0
CUP CONST_5 C13 C14 C15 C16 0.000 0.000 0
CUP CONST_6 C14 C15 C16 C11 0.000 0.000 0
CUP var_5 C8 C9 N1 C1 -150.000 20.000 3
CUP var_6 C1 N1 CU1 O1 0.000 20.000 1
CUP var_7 C9 N1 C1 C2 180.000 20.000 1
CUP var_8 N1 C1 C2 C3 180.000 20.000 1
CUP CONST_7 C1 C2 C7 C6 180.000 0.000 0
CUP CONST_8 C1 C2 C3 C4 180.000 0.000 0
CUP CONST_9 C2 C3 C4 C5 0.000 0.000 0
CUP CONST_10 C3 C4 C5 C6 0.000 0.000 0
CUP CONST_11 C4 C5 C6 C7 0.000 0.000 0
CUP CONST_12 C5 C6 C7 O1 180.000 0.000 0
CUP var_9 C6 C7 O1 CU1 180.000 20.000 1
CUP var_10 C7 O1 CU1 N1 0.000 20.000 1
CUP var_11 C8 O2 CU1 N1 0.000 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
CUP chir_01 C9 C8 C10 N1 positiv
CUP chir_02 CU1 O1 O2 N1 cross1
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
CUP plan-1 C8 0.020
CUP plan-1 O3 0.020
CUP plan-1 O2 0.020
CUP plan-1 C9 0.020
CUP plan-2 C11 0.020
CUP plan-2 C10 0.020
CUP plan-2 C16 0.020
CUP plan-2 C12 0.020
CUP plan-2 C15 0.020
CUP plan-2 C14 0.020
CUP plan-2 C13 0.020
CUP plan-2 H16 0.020
CUP plan-2 H15 0.020
CUP plan-2 H14 0.020
CUP plan-2 H13 0.020
CUP plan-2 H12 0.020
CUP plan-3 N1 0.020
CUP plan-3 C9 0.020
CUP plan-3 CU1 0.020
CUP plan-3 C1 0.020
CUP plan-3 H1 0.020
CUP plan-4 C1 0.020
CUP plan-4 N1 0.020
CUP plan-4 C2 0.020
CUP plan-4 H1 0.020
CUP plan-5 C2 0.020
CUP plan-5 C1 0.020
CUP plan-5 C7 0.020
CUP plan-5 C3 0.020
CUP plan-5 C6 0.020
CUP plan-5 C5 0.020
CUP plan-5 C4 0.020
CUP plan-5 O1 0.020
CUP plan-5 H6 0.020
CUP plan-5 H5 0.020
CUP plan-5 H4 0.020
CUP plan-5 H3 0.020
CUP plan-5 H1 0.020
# ------------------------------------------------------
|
