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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
3CU 3CU 'CASUARINE ' non-polymer 29 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3CU
#
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
3CU OXT O OH1 0.000 0.000 0.000 0.000
3CU HOT H H 0.000 0.468 -0.800 0.277
3CU C6 C CH1 0.000 -1.177 -0.364 -0.723
3CU H6 H H 0.000 -0.924 -1.000 -1.584
3CU C7 C CH1 0.000 -1.949 0.894 -1.181
3CU HA H H 0.000 -1.687 1.754 -0.548
3CU O7 O OH1 0.000 -1.663 1.181 -2.551
3CU H7 H H 0.000 -0.726 1.403 -2.644
3CU C5 C CH2 0.000 -2.193 -1.076 0.203
3CU H5C1 H H 0.000 -2.209 -0.645 1.206
3CU H5C2 H H 0.000 -2.007 -2.149 0.272
3CU N4 N NT 0.000 -3.500 -0.839 -0.461
3CU C7A C CH1 0.000 -3.434 0.539 -1.010
3CU H7A H H 0.000 -3.985 0.626 -1.957
3CU C3 C CH1 0.000 -4.577 -0.888 0.545
3CU H3 H H 0.000 -4.165 -1.182 1.520
3CU C8 C CH2 0.000 -5.650 -1.888 0.110
3CU H8C1 H H 0.000 -6.403 -1.977 0.896
3CU H8C2 H H 0.000 -5.189 -2.862 -0.063
3CU O8 O OH1 0.000 -6.268 -1.430 -1.094
3CU H8 H H 0.000 -6.945 -2.063 -1.369
3CU C2 C CH1 0.000 -5.185 0.528 0.636
3CU H2 H H 0.000 -6.081 0.607 0.004
3CU O2 O OH1 0.000 -5.491 0.859 1.992
3CU HC H H 0.000 -5.797 1.775 2.037
3CU C1 C CH1 0.000 -4.048 1.433 0.094
3CU H1 H H 0.000 -3.311 1.650 0.879
3CU O1 O OH1 0.000 -4.576 2.641 -0.460
3CU HB H H 0.000 -4.953 3.181 0.247
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
3CU OXT n/a C6 START
3CU HOT OXT . .
3CU C6 OXT C5 .
3CU H6 C6 . .
3CU C7 C6 O7 .
3CU HA C7 . .
3CU O7 C7 H7 .
3CU H7 O7 . .
3CU C5 C6 N4 .
3CU H5C1 C5 . .
3CU H5C2 C5 . .
3CU N4 C5 C3 .
3CU C7A N4 H7A .
3CU H7A C7A . .
3CU C3 N4 C2 .
3CU H3 C3 . .
3CU C8 C3 O8 .
3CU H8C1 C8 . .
3CU H8C2 C8 . .
3CU O8 C8 H8 .
3CU H8 O8 . .
3CU C2 C3 C1 .
3CU H2 C2 . .
3CU O2 C2 HC .
3CU HC O2 . .
3CU C1 C2 O1 .
3CU H1 C1 . .
3CU O1 C1 HB .
3CU HB O1 . END
3CU C7 C7A . ADD
3CU C7A C1 . 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
3CU O7 C7 single 1.432 0.020
3CU C7 C7A single 1.524 0.020
3CU C7 C6 single 1.524 0.020
3CU C7A C1 single 1.524 0.020
3CU C7A N4 single 1.469 0.020
3CU O1 C1 single 1.432 0.020
3CU C1 C2 single 1.524 0.020
3CU O2 C2 single 1.432 0.020
3CU C2 C3 single 1.524 0.020
3CU C8 C3 single 1.524 0.020
3CU C3 N4 single 1.469 0.020
3CU O8 C8 single 1.432 0.020
3CU N4 C5 single 1.469 0.020
3CU C5 C6 single 1.524 0.020
3CU C6 OXT single 1.432 0.020
3CU H7 O7 single 0.967 0.020
3CU HA C7 single 1.099 0.020
3CU H7A C7A single 1.099 0.020
3CU H6 C6 single 1.099 0.020
3CU H1 C1 single 1.099 0.020
3CU HB O1 single 0.967 0.020
3CU H2 C2 single 1.099 0.020
3CU HC O2 single 0.967 0.020
3CU H3 C3 single 1.099 0.020
3CU H8C1 C8 single 1.092 0.020
3CU H8C2 C8 single 1.092 0.020
3CU H8 O8 single 0.967 0.020
3CU H5C1 C5 single 1.092 0.020
3CU H5C2 C5 single 1.092 0.020
3CU HOT OXT single 0.967 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
3CU HOT OXT C6 109.470 3.000
3CU OXT C6 H6 109.470 3.000
3CU OXT C6 C7 109.470 3.000
3CU OXT C6 C5 109.470 3.000
3CU H6 C6 C7 108.340 3.000
3CU H6 C6 C5 108.340 3.000
3CU C7 C6 C5 111.000 3.000
3CU C6 C7 HA 108.340 3.000
3CU C6 C7 O7 109.470 3.000
3CU C6 C7 C7A 111.000 3.000
3CU HA C7 O7 109.470 3.000
3CU HA C7 C7A 108.340 3.000
3CU O7 C7 C7A 109.470 3.000
3CU C7 O7 H7 109.470 3.000
3CU C6 C5 H5C1 109.470 3.000
3CU C6 C5 H5C2 109.470 3.000
3CU C6 C5 N4 109.500 3.000
3CU H5C1 C5 H5C2 107.900 3.000
3CU H5C1 C5 N4 109.470 3.000
3CU H5C2 C5 N4 109.470 3.000
3CU C5 N4 C7A 109.470 3.000
3CU C5 N4 C3 109.470 3.000
3CU C7A N4 C3 109.500 3.000
3CU N4 C7A H7A 109.500 3.000
3CU N4 C7A C7 109.500 3.000
3CU N4 C7A C1 109.500 3.000
3CU C7 C7A C1 111.000 3.000
3CU H7A C7A C7 108.340 3.000
3CU H7A C7A C1 108.340 3.000
3CU N4 C3 H3 109.500 3.000
3CU N4 C3 C8 109.500 3.000
3CU N4 C3 C2 109.500 3.000
3CU H3 C3 C8 108.340 3.000
3CU H3 C3 C2 108.340 3.000
3CU C8 C3 C2 111.000 3.000
3CU C3 C8 H8C1 109.470 3.000
3CU C3 C8 H8C2 109.470 3.000
3CU C3 C8 O8 109.470 3.000
3CU H8C1 C8 H8C2 107.900 3.000
3CU H8C1 C8 O8 109.470 3.000
3CU H8C2 C8 O8 109.470 3.000
3CU C8 O8 H8 109.470 3.000
3CU C3 C2 H2 108.340 3.000
3CU C3 C2 O2 109.470 3.000
3CU C3 C2 C1 111.000 3.000
3CU H2 C2 O2 109.470 3.000
3CU H2 C2 C1 108.340 3.000
3CU O2 C2 C1 109.470 3.000
3CU C2 O2 HC 109.470 3.000
3CU C2 C1 H1 108.340 3.000
3CU C2 C1 O1 109.470 3.000
3CU C2 C1 C7A 111.000 3.000
3CU H1 C1 O1 109.470 3.000
3CU H1 C1 C7A 108.340 3.000
3CU O1 C1 C7A 109.470 3.000
3CU C1 O1 HB 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
3CU var_1 HOT OXT C6 C5 66.463 20.000 1
3CU var_2 OXT C6 C7 O7 90.000 20.000 3
3CU var_3 C6 C7 C7A N4 0.000 20.000 3
3CU var_4 C6 C7 O7 H7 -64.228 20.000 1
3CU var_5 OXT C6 C5 N4 150.000 20.000 3
3CU var_6 C6 C5 N4 C3 -150.000 20.000 1
3CU var_7 C5 N4 C7A C7 30.000 20.000 1
3CU var_8 N4 C7A C1 C2 -30.000 20.000 3
3CU var_9 C5 N4 C3 C2 120.000 20.000 1
3CU var_10 N4 C3 C8 O8 -64.409 20.000 3
3CU var_11 C3 C8 O8 H8 179.946 20.000 1
3CU var_12 N4 C3 C2 C1 -30.000 20.000 3
3CU var_13 C3 C2 O2 HC 175.051 20.000 1
3CU var_14 C3 C2 C1 O1 150.000 20.000 3
3CU var_15 C2 C1 O1 HB 67.679 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
3CU chir_01 C7 O7 C7A C6 negativ
3CU chir_02 C7A C7 C1 N4 positiv
3CU chir_03 C1 C7A O1 C2 negativ
3CU chir_04 C2 C1 O2 C3 positiv
3CU chir_05 C3 C2 C8 N4 negativ
3CU chir_06 N4 C7A C3 C5 positiv
3CU chir_07 C6 C7 C5 OXT positiv
# ------------------------------------------------------
|
