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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
HSF HSF '1-HEXADECYLSULFONYL FLUORIDE ' non-polymer 53 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HSF
#
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
HSF F F F 0.000 0.000 0.000 0.000
HSF S1 S ST 0.000 -1.363 0.228 -0.826
HSF O1S O OS 0.000 -1.429 -0.926 -1.651
HSF O2S O OS 0.000 -1.188 1.533 -1.365
HSF C1 C CH2 0.000 -2.638 0.203 0.463
HSF H11 H H 0.000 -2.554 1.104 1.075
HSF H12 H H 0.000 -2.499 -0.678 1.093
HSF C2 C CH2 0.000 -4.021 0.154 -0.188
HSF H21 H H 0.000 -4.103 -0.747 -0.800
HSF H22 H H 0.000 -4.157 1.035 -0.819
HSF C3 C CH2 0.000 -5.097 0.133 0.899
HSF H31 H H 0.000 -5.013 1.034 1.510
HSF H32 H H 0.000 -4.958 -0.748 1.530
HSF C4 C CH2 0.000 -6.481 0.084 0.249
HSF H41 H H 0.000 -6.562 -0.817 -0.363
HSF H42 H H 0.000 -6.616 0.965 -0.382
HSF C5 C CH2 0.000 -7.556 0.063 1.336
HSF H51 H H 0.000 -7.472 0.964 1.947
HSF H52 H H 0.000 -7.418 -0.818 1.967
HSF C6 C CH2 0.000 -8.940 0.014 0.685
HSF H61 H H 0.000 -9.021 -0.887 0.072
HSF H62 H H 0.000 -9.076 0.895 0.054
HSF C7 C CH2 0.000 -10.014 -0.008 1.771
HSF H71 H H 0.000 -9.930 0.892 2.383
HSF H72 H H 0.000 -9.875 -0.889 2.402
HSF C8 C CH2 0.000 -11.398 -0.057 1.121
HSF H81 H H 0.000 -11.479 -0.958 0.510
HSF H82 H H 0.000 -11.534 0.823 0.490
HSF C9 C CH2 0.000 -12.473 -0.078 2.208
HSF H91 H H 0.000 -12.389 0.822 2.820
HSF H92 H H 0.000 -12.336 -0.959 2.839
HSF C10 C CH2 0.000 -13.857 -0.126 1.557
HSF H101 H H 0.000 -13.939 -1.027 0.944
HSF H102 H H 0.000 -13.993 0.755 0.927
HSF C11 C CH2 0.000 -14.933 -0.148 2.644
HSF H111 H H 0.000 -14.848 0.752 3.257
HSF H112 H H 0.000 -14.794 -1.030 3.274
HSF C12 C CH2 0.000 -16.315 -0.197 1.994
HSF H121 H H 0.000 -16.397 -1.096 1.381
HSF H122 H H 0.000 -16.451 0.685 1.364
HSF C13 C CH2 0.000 -17.392 -0.219 3.081
HSF H131 H H 0.000 -17.308 0.680 3.694
HSF H132 H H 0.000 -17.254 -1.101 3.710
HSF C14 C CH2 0.000 -18.775 -0.268 2.430
HSF H141 H H 0.000 -18.856 -1.168 1.818
HSF H142 H H 0.000 -18.910 0.613 1.799
HSF C15 C CH2 0.000 -19.851 -0.289 3.517
HSF H151 H H 0.000 -19.767 0.612 4.128
HSF H152 H H 0.000 -19.713 -1.169 4.148
HSF C16 C CH3 0.000 -21.234 -0.338 2.867
HSF H163 H H 0.000 -21.370 0.517 2.254
HSF H162 H H 0.000 -21.317 -1.212 2.272
HSF H161 H H 0.000 -21.981 -0.353 3.619
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
HSF F n/a S1 START
HSF S1 F C1 .
HSF O1S S1 . .
HSF O2S S1 . .
HSF C1 S1 C2 .
HSF H11 C1 . .
HSF H12 C1 . .
HSF C2 C1 C3 .
HSF H21 C2 . .
HSF H22 C2 . .
HSF C3 C2 C4 .
HSF H31 C3 . .
HSF H32 C3 . .
HSF C4 C3 C5 .
HSF H41 C4 . .
HSF H42 C4 . .
HSF C5 C4 C6 .
HSF H51 C5 . .
HSF H52 C5 . .
HSF C6 C5 C7 .
HSF H61 C6 . .
HSF H62 C6 . .
HSF C7 C6 C8 .
HSF H71 C7 . .
HSF H72 C7 . .
HSF C8 C7 C9 .
HSF H81 C8 . .
HSF H82 C8 . .
HSF C9 C8 C10 .
HSF H91 C9 . .
HSF H92 C9 . .
HSF C10 C9 C11 .
HSF H101 C10 . .
HSF H102 C10 . .
HSF C11 C10 C12 .
HSF H111 C11 . .
HSF H112 C11 . .
HSF C12 C11 C13 .
HSF H121 C12 . .
HSF H122 C12 . .
HSF C13 C12 C14 .
HSF H131 C13 . .
HSF H132 C13 . .
HSF C14 C13 C15 .
HSF H141 C14 . .
HSF H142 C14 . .
HSF C15 C14 C16 .
HSF H151 C15 . .
HSF H152 C15 . .
HSF C16 C15 H161 .
HSF H163 C16 . .
HSF H162 C16 . .
HSF H161 C16 . 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
HSF C2 C1 single 1.524 0.020
HSF C1 S1 single 1.662 0.020
HSF H11 C1 single 1.092 0.020
HSF H12 C1 single 1.092 0.020
HSF C3 C2 single 1.524 0.020
HSF H21 C2 single 1.092 0.020
HSF H22 C2 single 1.092 0.020
HSF C4 C3 single 1.524 0.020
HSF H31 C3 single 1.092 0.020
HSF H32 C3 single 1.092 0.020
HSF C5 C4 single 1.524 0.020
HSF H41 C4 single 1.092 0.020
HSF H42 C4 single 1.092 0.020
HSF C6 C5 single 1.524 0.020
HSF H51 C5 single 1.092 0.020
HSF H52 C5 single 1.092 0.020
HSF C7 C6 single 1.524 0.020
HSF H61 C6 single 1.092 0.020
HSF H62 C6 single 1.092 0.020
HSF C8 C7 single 1.524 0.020
HSF H71 C7 single 1.092 0.020
HSF H72 C7 single 1.092 0.020
HSF C9 C8 single 1.524 0.020
HSF H81 C8 single 1.092 0.020
HSF H82 C8 single 1.092 0.020
HSF C10 C9 single 1.524 0.020
HSF H91 C9 single 1.092 0.020
HSF H92 C9 single 1.092 0.020
HSF C11 C10 single 1.524 0.020
HSF H101 C10 single 1.092 0.020
HSF H102 C10 single 1.092 0.020
HSF C12 C11 single 1.524 0.020
HSF H111 C11 single 1.092 0.020
HSF H112 C11 single 1.092 0.020
HSF C13 C12 single 1.524 0.020
HSF H121 C12 single 1.092 0.020
HSF H122 C12 single 1.092 0.020
HSF C14 C13 single 1.524 0.020
HSF H131 C13 single 1.092 0.020
HSF H132 C13 single 1.092 0.020
HSF C15 C14 single 1.524 0.020
HSF H141 C14 single 1.092 0.020
HSF H142 C14 single 1.092 0.020
HSF C16 C15 single 1.513 0.020
HSF H151 C15 single 1.092 0.020
HSF H152 C15 single 1.092 0.020
HSF H161 C16 single 1.059 0.020
HSF H162 C16 single 1.059 0.020
HSF H163 C16 single 1.059 0.020
HSF O1S S1 double 1.436 0.020
HSF O2S S1 double 1.436 0.020
HSF S1 F single 1.550 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
HSF F S1 O1S 109.500 3.000
HSF F S1 O2S 109.500 3.000
HSF F S1 C1 109.500 3.000
HSF O1S S1 O2S 109.500 3.000
HSF O1S S1 C1 109.500 3.000
HSF O2S S1 C1 109.500 3.000
HSF S1 C1 H11 109.500 3.000
HSF S1 C1 H12 109.500 3.000
HSF S1 C1 C2 109.500 3.000
HSF H11 C1 H12 107.900 3.000
HSF H11 C1 C2 109.470 3.000
HSF H12 C1 C2 109.470 3.000
HSF C1 C2 H21 109.470 3.000
HSF C1 C2 H22 109.470 3.000
HSF C1 C2 C3 111.000 3.000
HSF H21 C2 H22 107.900 3.000
HSF H21 C2 C3 109.470 3.000
HSF H22 C2 C3 109.470 3.000
HSF C2 C3 H31 109.470 3.000
HSF C2 C3 H32 109.470 3.000
HSF C2 C3 C4 111.000 3.000
HSF H31 C3 H32 107.900 3.000
HSF H31 C3 C4 109.470 3.000
HSF H32 C3 C4 109.470 3.000
HSF C3 C4 H41 109.470 3.000
HSF C3 C4 H42 109.470 3.000
HSF C3 C4 C5 111.000 3.000
HSF H41 C4 H42 107.900 3.000
HSF H41 C4 C5 109.470 3.000
HSF H42 C4 C5 109.470 3.000
HSF C4 C5 H51 109.470 3.000
HSF C4 C5 H52 109.470 3.000
HSF C4 C5 C6 111.000 3.000
HSF H51 C5 H52 107.900 3.000
HSF H51 C5 C6 109.470 3.000
HSF H52 C5 C6 109.470 3.000
HSF C5 C6 H61 109.470 3.000
HSF C5 C6 H62 109.470 3.000
HSF C5 C6 C7 111.000 3.000
HSF H61 C6 H62 107.900 3.000
HSF H61 C6 C7 109.470 3.000
HSF H62 C6 C7 109.470 3.000
HSF C6 C7 H71 109.470 3.000
HSF C6 C7 H72 109.470 3.000
HSF C6 C7 C8 111.000 3.000
HSF H71 C7 H72 107.900 3.000
HSF H71 C7 C8 109.470 3.000
HSF H72 C7 C8 109.470 3.000
HSF C7 C8 H81 109.470 3.000
HSF C7 C8 H82 109.470 3.000
HSF C7 C8 C9 111.000 3.000
HSF H81 C8 H82 107.900 3.000
HSF H81 C8 C9 109.470 3.000
HSF H82 C8 C9 109.470 3.000
HSF C8 C9 H91 109.470 3.000
HSF C8 C9 H92 109.470 3.000
HSF C8 C9 C10 111.000 3.000
HSF H91 C9 H92 107.900 3.000
HSF H91 C9 C10 109.470 3.000
HSF H92 C9 C10 109.470 3.000
HSF C9 C10 H101 109.470 3.000
HSF C9 C10 H102 109.470 3.000
HSF C9 C10 C11 111.000 3.000
HSF H101 C10 H102 107.900 3.000
HSF H101 C10 C11 109.470 3.000
HSF H102 C10 C11 109.470 3.000
HSF C10 C11 H111 109.470 3.000
HSF C10 C11 H112 109.470 3.000
HSF C10 C11 C12 111.000 3.000
HSF H111 C11 H112 107.900 3.000
HSF H111 C11 C12 109.470 3.000
HSF H112 C11 C12 109.470 3.000
HSF C11 C12 H121 109.470 3.000
HSF C11 C12 H122 109.470 3.000
HSF C11 C12 C13 111.000 3.000
HSF H121 C12 H122 107.900 3.000
HSF H121 C12 C13 109.470 3.000
HSF H122 C12 C13 109.470 3.000
HSF C12 C13 H131 109.470 3.000
HSF C12 C13 H132 109.470 3.000
HSF C12 C13 C14 111.000 3.000
HSF H131 C13 H132 107.900 3.000
HSF H131 C13 C14 109.470 3.000
HSF H132 C13 C14 109.470 3.000
HSF C13 C14 H141 109.470 3.000
HSF C13 C14 H142 109.470 3.000
HSF C13 C14 C15 111.000 3.000
HSF H141 C14 H142 107.900 3.000
HSF H141 C14 C15 109.470 3.000
HSF H142 C14 C15 109.470 3.000
HSF C14 C15 H151 109.470 3.000
HSF C14 C15 H152 109.470 3.000
HSF C14 C15 C16 111.000 3.000
HSF H151 C15 H152 107.900 3.000
HSF H151 C15 C16 109.470 3.000
HSF H152 C15 C16 109.470 3.000
HSF C15 C16 H163 109.470 3.000
HSF C15 C16 H162 109.470 3.000
HSF C15 C16 H161 109.470 3.000
HSF H163 C16 H162 109.470 3.000
HSF H163 C16 H161 109.470 3.000
HSF H162 C16 H161 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
HSF var_1 F S1 C1 C2 -169.757 20.000 1
HSF var_2 S1 C1 C2 C3 -179.984 20.000 3
HSF var_3 C1 C2 C3 C4 -180.000 20.000 3
HSF var_4 C2 C3 C4 C5 180.000 20.000 3
HSF var_5 C3 C4 C5 C6 180.000 20.000 3
HSF var_6 C4 C5 C6 C7 179.960 20.000 3
HSF var_7 C5 C6 C7 C8 -180.000 20.000 3
HSF var_8 C6 C7 C8 C9 -179.960 20.000 3
HSF var_9 C7 C8 C9 C10 179.960 20.000 3
HSF var_10 C8 C9 C10 C11 179.960 20.000 3
HSF var_11 C9 C10 C11 C12 -180.000 20.000 3
HSF var_12 C10 C11 C12 C13 179.960 20.000 3
HSF var_13 C11 C12 C13 C14 180.000 20.000 3
HSF var_14 C12 C13 C14 C15 -179.921 20.000 3
HSF var_15 C13 C14 C15 C16 -179.960 20.000 3
HSF var_16 C14 C15 C16 H161 179.961 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
HSF chir_01 S1 C1 O1S O2S negativ
# ------------------------------------------------------
|
