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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
SSG SSG '1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYR' pyranose 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSG
#
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
SSG C1 C CH1 0.000 0.000 0.000 0.000
SSG H1 H H 0.000 0.083 1.090 0.113
SSG S1 S SH1 0.000 1.505 -0.641 -0.783
SSG H1S H H 0.000 2.563 -0.352 -0.027
SSG O5 O O2 0.000 -0.158 -0.599 1.285
SSG C5 C CH1 0.000 -1.243 0.058 1.936
SSG H5 H H 0.000 -1.076 1.144 1.918
SSG C6 C CH2 0.000 -1.327 -0.419 3.388
SSG H62 H H 0.000 -1.494 -1.498 3.407
SSG H61 H H 0.000 -2.157 0.085 3.888
SSG O6 O OH1 0.000 -0.106 -0.113 4.063
SSG H6 H H 0.000 -0.161 -0.413 4.980
SSG C4 C CH1 0.000 -2.552 -0.268 1.217
SSG H4 H H 0.000 -2.709 -1.356 1.213
SSG C3 C CH1 0.000 -2.471 0.244 -0.225
SSG H3 H H 0.000 -2.419 1.341 -0.224
SSG O3 O OH1 0.000 -3.623 -0.181 -0.955
SSG H3O H H 0.000 -3.561 0.135 -1.866
SSG C2 C CH1 0.000 -1.208 -0.329 -0.877
SSG H2 H H 0.000 -1.306 -1.419 -0.973
SSG O2 O OH1 0.000 -1.031 0.250 -2.171
SSG H2O H H 0.000 -0.231 -0.110 -2.577
SSG S4 S SH1 0.000 -3.933 0.540 2.072
SSG H4S H H 0.000 -4.954 0.144 1.292
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
SSG C1 n/a O5 START
SSG H1 C1 . .
SSG S1 C1 H1S .
SSG H1S S1 . .
SSG O5 C1 . END
SSG C5 O5 C4 .
SSG H5 C5 . .
SSG C6 C5 O6 .
SSG H62 C6 . .
SSG H61 C6 . .
SSG O6 C6 H6 .
SSG H6 O6 . .
SSG C4 C5 S4 .
SSG H4 C4 . .
SSG C3 C4 C2 .
SSG H3 C3 . .
SSG O3 C3 H3O .
SSG H3O O3 . .
SSG C2 C3 O2 .
SSG H2 C2 . .
SSG O2 C2 H2O .
SSG H2O O2 . .
SSG S4 C4 . .
SSG H4S S4 . .
SSG C1 C2 . 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
SSG S1 C1 single 1.790 0.020
SSG C1 C2 single 1.524 0.020
SSG O5 C1 single 1.426 0.020
SSG H1 C1 single 1.099 0.020
SSG H1S S1 single 1.330 0.020
SSG O2 C2 single 1.432 0.020
SSG C2 C3 single 1.524 0.020
SSG H2 C2 single 1.099 0.020
SSG H2O O2 single 0.967 0.020
SSG O3 C3 single 1.432 0.020
SSG C3 C4 single 1.524 0.020
SSG H3 C3 single 1.099 0.020
SSG H3O O3 single 0.967 0.020
SSG C4 C5 single 1.524 0.020
SSG S4 C4 single 1.790 0.020
SSG H4 C4 single 1.099 0.020
SSG C5 O5 single 1.426 0.020
SSG C6 C5 single 1.524 0.020
SSG H5 C5 single 1.099 0.020
SSG O6 C6 single 1.432 0.020
SSG H62 C6 single 1.092 0.020
SSG H61 C6 single 1.092 0.020
SSG H6 O6 single 0.967 0.020
SSG H4S S4 single 1.330 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
SSG H1 C1 S1 109.500 3.000
SSG H1 C1 O5 109.470 3.000
SSG S1 C1 O5 109.500 3.000
SSG H1 C1 C2 108.340 3.000
SSG S1 C1 C2 109.500 3.000
SSG O5 C1 C2 109.470 3.000
SSG C1 S1 H1S 109.500 3.000
SSG C1 O5 C5 111.800 3.000
SSG O5 C5 H5 109.470 3.000
SSG O5 C5 C6 109.470 3.000
SSG O5 C5 C4 109.470 3.000
SSG H5 C5 C6 108.340 3.000
SSG H5 C5 C4 108.340 3.000
SSG C6 C5 C4 111.000 3.000
SSG C5 C6 H62 109.470 3.000
SSG C5 C6 H61 109.470 3.000
SSG C5 C6 O6 109.470 3.000
SSG H62 C6 H61 107.900 3.000
SSG H62 C6 O6 109.470 3.000
SSG H61 C6 O6 109.470 3.000
SSG C6 O6 H6 109.470 3.000
SSG C5 C4 H4 108.340 3.000
SSG C5 C4 C3 111.000 3.000
SSG C5 C4 S4 109.500 3.000
SSG H4 C4 C3 108.340 3.000
SSG H4 C4 S4 109.500 3.000
SSG C3 C4 S4 109.500 3.000
SSG C4 C3 H3 108.340 3.000
SSG C4 C3 O3 109.470 3.000
SSG C4 C3 C2 111.000 3.000
SSG H3 C3 O3 109.470 3.000
SSG H3 C3 C2 108.340 3.000
SSG O3 C3 C2 109.470 3.000
SSG C3 O3 H3O 109.470 3.000
SSG C3 C2 H2 108.340 3.000
SSG C3 C2 O2 109.470 3.000
SSG C3 C2 C1 111.000 3.000
SSG H2 C2 O2 109.470 3.000
SSG H2 C2 C1 108.340 3.000
SSG O2 C2 C1 109.470 3.000
SSG C2 O2 H2O 109.470 3.000
SSG C4 S4 H4S 109.500 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
SSG var_1 O5 C1 S1 H1S -59.905 20.000 1
SSG var_2 C1 O5 C5 C4 60.000 20.000 1
SSG var_3 O5 C5 C6 O6 59.796 20.000 3
SSG var_4 C5 C6 O6 H6 179.945 20.000 1
SSG var_5 O5 C5 C4 S4 180.000 20.000 3
SSG var_6 C5 C4 C3 C2 60.000 20.000 3
SSG var_7 C4 C3 O3 H3O -179.266 20.000 1
SSG var_8 C4 C3 C2 O2 180.000 20.000 3
SSG var_9 C3 C2 C1 O5 60.000 20.000 3
SSG var_10 C3 C2 O2 H2O 179.652 20.000 1
SSG var_1 C5 O5 C1 C2 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
SSG chir_01 C1 S1 C2 O5 negativ
SSG chir_02 C2 C1 O2 C3 positiv
SSG chir_03 C3 C2 O3 C4 negativ
SSG chir_04 C4 C3 C5 S4 negativ
SSG chir_05 C5 C4 O5 C6 positiv
# ------------------------------------------------------
|
