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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
OSF OSF 'octyl sulfate ' non-polymer 30 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OSF
#
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
OSF O4 O OS 0.000 0.000 0.000 0.000
OSF S S ST 0.000 -1.169 0.812 0.296
OSF O2 O OS 0.000 -1.371 1.859 -0.694
OSF O3 O OS -1.000 -1.137 1.342 1.651
OSF O1 O O2 0.000 -2.377 -0.109 0.213
OSF C1 C CH2 0.000 -3.628 0.577 0.142
OSF H1 H H 0.000 -3.645 1.212 -0.746
OSF H1A H H 0.000 -3.754 1.196 1.033
OSF C2 C CH2 0.000 -4.766 -0.443 0.063
OSF H2 H H 0.000 -4.748 -1.078 0.951
OSF H2A H H 0.000 -4.638 -1.062 -0.828
OSF C3 C CH2 0.000 -6.105 0.292 -0.013
OSF H3 H H 0.000 -6.122 0.927 -0.901
OSF H3A H H 0.000 -6.231 0.911 0.878
OSF C4 C CH2 0.000 -7.243 -0.728 -0.093
OSF H4 H H 0.000 -7.225 -1.363 0.796
OSF H4A H H 0.000 -7.114 -1.347 -0.983
OSF C5 C CH2 0.000 -8.583 0.007 -0.170
OSF H5 H H 0.000 -8.599 0.641 -1.058
OSF H5A H H 0.000 -8.709 0.627 0.721
OSF C6 C CH2 0.000 -9.721 -1.013 -0.248
OSF H6 H H 0.000 -9.703 -1.647 0.641
OSF H6A H H 0.000 -9.593 -1.633 -1.138
OSF C7 C CH2 0.000 -11.060 -0.278 -0.325
OSF H7 H H 0.000 -11.076 0.357 -1.214
OSF H7A H H 0.000 -11.186 0.341 0.565
OSF C8 C CH3 0.000 -12.198 -1.298 -0.404
OSF H8B H H 0.000 -13.128 -0.792 -0.457
OSF H8A H H 0.000 -12.078 -1.900 -1.269
OSF H8 H H 0.000 -12.184 -1.917 0.457
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
OSF O4 n/a S START
OSF S O4 O1 .
OSF O2 S . .
OSF O3 S . .
OSF O1 S C1 .
OSF C1 O1 C2 .
OSF H1 C1 . .
OSF H1A C1 . .
OSF C2 C1 C3 .
OSF H2 C2 . .
OSF H2A C2 . .
OSF C3 C2 C4 .
OSF H3 C3 . .
OSF H3A C3 . .
OSF C4 C3 C5 .
OSF H4 C4 . .
OSF H4A C4 . .
OSF C5 C4 C6 .
OSF H5 C5 . .
OSF H5A C5 . .
OSF C6 C5 C7 .
OSF H6 C6 . .
OSF H6A C6 . .
OSF C7 C6 C8 .
OSF H7 C7 . .
OSF H7A C7 . .
OSF C8 C7 H8 .
OSF H8B C8 . .
OSF H8A C8 . .
OSF H8 C8 . END
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
OSF O1 S single 1.535 0.020
OSF O2 S deloc 1.480 0.020
OSF O3 S deloc 1.480 0.020
OSF S O4 deloc 1.480 0.020
OSF C1 O1 single 1.426 0.020
OSF C2 C1 single 1.524 0.020
OSF C3 C2 single 1.524 0.020
OSF C4 C3 single 1.524 0.020
OSF C5 C4 single 1.524 0.020
OSF C6 C5 single 1.524 0.020
OSF C7 C6 single 1.524 0.020
OSF C8 C7 single 1.513 0.020
OSF H1 C1 single 1.092 0.020
OSF H1A C1 single 1.092 0.020
OSF H2 C2 single 1.092 0.020
OSF H2A C2 single 1.092 0.020
OSF H3 C3 single 1.092 0.020
OSF H3A C3 single 1.092 0.020
OSF H4 C4 single 1.092 0.020
OSF H4A C4 single 1.092 0.020
OSF H5 C5 single 1.092 0.020
OSF H5A C5 single 1.092 0.020
OSF H6 C6 single 1.092 0.020
OSF H6A C6 single 1.092 0.020
OSF H7 C7 single 1.092 0.020
OSF H7A C7 single 1.092 0.020
OSF H8 C8 single 1.059 0.020
OSF H8A C8 single 1.059 0.020
OSF H8B C8 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
OSF O4 S O2 109.500 3.000
OSF O4 S O3 109.500 3.000
OSF O4 S O1 109.500 3.000
OSF O2 S O3 109.500 3.000
OSF O2 S O1 109.500 3.000
OSF O3 S O1 109.500 3.000
OSF S O1 C1 120.000 3.000
OSF O1 C1 H1 109.470 3.000
OSF O1 C1 H1A 109.470 3.000
OSF O1 C1 C2 109.470 3.000
OSF H1 C1 H1A 107.900 3.000
OSF H1 C1 C2 109.470 3.000
OSF H1A C1 C2 109.470 3.000
OSF C1 C2 H2 109.470 3.000
OSF C1 C2 H2A 109.470 3.000
OSF C1 C2 C3 111.000 3.000
OSF H2 C2 H2A 107.900 3.000
OSF H2 C2 C3 109.470 3.000
OSF H2A C2 C3 109.470 3.000
OSF C2 C3 H3 109.470 3.000
OSF C2 C3 H3A 109.470 3.000
OSF C2 C3 C4 111.000 3.000
OSF H3 C3 H3A 107.900 3.000
OSF H3 C3 C4 109.470 3.000
OSF H3A C3 C4 109.470 3.000
OSF C3 C4 H4 109.470 3.000
OSF C3 C4 H4A 109.470 3.000
OSF C3 C4 C5 111.000 3.000
OSF H4 C4 H4A 107.900 3.000
OSF H4 C4 C5 109.470 3.000
OSF H4A C4 C5 109.470 3.000
OSF C4 C5 H5 109.470 3.000
OSF C4 C5 H5A 109.470 3.000
OSF C4 C5 C6 111.000 3.000
OSF H5 C5 H5A 107.900 3.000
OSF H5 C5 C6 109.470 3.000
OSF H5A C5 C6 109.470 3.000
OSF C5 C6 H6 109.470 3.000
OSF C5 C6 H6A 109.470 3.000
OSF C5 C6 C7 111.000 3.000
OSF H6 C6 H6A 107.900 3.000
OSF H6 C6 C7 109.470 3.000
OSF H6A C6 C7 109.470 3.000
OSF C6 C7 H7 109.470 3.000
OSF C6 C7 H7A 109.470 3.000
OSF C6 C7 C8 111.000 3.000
OSF H7 C7 H7A 107.900 3.000
OSF H7 C7 C8 109.470 3.000
OSF H7A C7 C8 109.470 3.000
OSF C7 C8 H8B 109.470 3.000
OSF C7 C8 H8A 109.470 3.000
OSF C7 C8 H8 109.470 3.000
OSF H8B C8 H8A 109.470 3.000
OSF H8B C8 H8 109.470 3.000
OSF H8A C8 H8 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
OSF var_1 O4 S O1 C1 -165.008 20.000 1
OSF var_2 S O1 C1 C2 179.995 20.000 1
OSF var_3 O1 C1 C2 C3 179.997 20.000 3
OSF var_4 C1 C2 C3 C4 180.000 20.000 3
OSF var_5 C2 C3 C4 C5 -179.960 20.000 3
OSF var_6 C3 C4 C5 C6 -179.960 20.000 3
OSF var_7 C4 C5 C6 C7 180.000 20.000 3
OSF var_8 C5 C6 C7 C8 179.960 20.000 3
OSF var_9 C6 C7 C8 H8 59.940 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
OSF chir_01 S O1 O2 O3 negativ
# ------------------------------------------------------
|
