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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
DSC DSC 'DODECANESULFONATE ION ' non-polymer 41 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSC
#
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
DSC O3S O OS -1.000 0.000 0.000 0.000
DSC S S ST 0.000 -0.482 0.745 -1.153
DSC O1S O OS 0.000 0.435 1.836 -1.448
DSC O2S O OS 0.000 -0.575 -0.140 -2.302
DSC C1 C CH2 0.000 -2.123 1.426 -0.784
DSC H11 H H 0.000 -2.486 1.987 -1.647
DSC H12 H H 0.000 -2.055 2.092 0.079
DSC C2 C CH2 0.000 -3.090 0.283 -0.472
DSC H21 H H 0.000 -2.725 -0.277 0.391
DSC H22 H H 0.000 -3.156 -0.383 -1.336
DSC C3 C CH2 0.000 -4.474 0.857 -0.162
DSC H31 H H 0.000 -4.837 1.418 -1.025
DSC H32 H H 0.000 -4.406 1.523 0.701
DSC C4 C CH2 0.000 -5.443 -0.287 0.150
DSC H41 H H 0.000 -5.077 -0.847 1.013
DSC H42 H H 0.000 -5.509 -0.952 -0.713
DSC C5 C CH2 0.000 -6.827 0.287 0.461
DSC H51 H H 0.000 -7.190 0.848 -0.403
DSC H52 H H 0.000 -6.759 0.953 1.323
DSC C6 C CH2 0.000 -7.794 -0.856 0.772
DSC H61 H H 0.000 -7.429 -1.417 1.635
DSC H62 H H 0.000 -7.860 -1.522 -0.091
DSC C7 C CH2 0.000 -9.178 -0.282 1.083
DSC H71 H H 0.000 -9.541 0.279 0.219
DSC H72 H H 0.000 -9.110 0.384 1.945
DSC C8 C CH2 0.000 -10.146 -1.426 1.394
DSC H81 H H 0.000 -9.781 -1.986 2.257
DSC H82 H H 0.000 -10.212 -2.091 0.531
DSC C9 C CH2 0.000 -11.530 -0.852 1.705
DSC H91 H H 0.000 -11.893 -0.291 0.841
DSC H92 H H 0.000 -11.462 -0.186 2.568
DSC C10 C CH2 0.000 -12.498 -1.995 2.016
DSC H101 H H 0.000 -12.132 -2.556 2.879
DSC H102 H H 0.000 -12.564 -2.661 1.153
DSC C11 C CH2 0.000 -13.882 -1.422 2.327
DSC H111 H H 0.000 -14.245 -0.861 1.463
DSC H112 H H 0.000 -13.813 -0.756 3.190
DSC C12 C CH3 0.000 -14.850 -2.565 2.639
DSC H123 H H 0.000 -14.918 -3.213 1.802
DSC H122 H H 0.000 -14.499 -3.111 3.477
DSC H121 H H 0.000 -15.810 -2.171 2.855
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
DSC O3S n/a S START
DSC S O3S C1 .
DSC O1S S . .
DSC O2S S . .
DSC C1 S C2 .
DSC H11 C1 . .
DSC H12 C1 . .
DSC C2 C1 C3 .
DSC H21 C2 . .
DSC H22 C2 . .
DSC C3 C2 C4 .
DSC H31 C3 . .
DSC H32 C3 . .
DSC C4 C3 C5 .
DSC H41 C4 . .
DSC H42 C4 . .
DSC C5 C4 C6 .
DSC H51 C5 . .
DSC H52 C5 . .
DSC C6 C5 C7 .
DSC H61 C6 . .
DSC H62 C6 . .
DSC C7 C6 C8 .
DSC H71 C7 . .
DSC H72 C7 . .
DSC C8 C7 C9 .
DSC H81 C8 . .
DSC H82 C8 . .
DSC C9 C8 C10 .
DSC H91 C9 . .
DSC H92 C9 . .
DSC C10 C9 C11 .
DSC H101 C10 . .
DSC H102 C10 . .
DSC C11 C10 C12 .
DSC H111 C11 . .
DSC H112 C11 . .
DSC C12 C11 H121 .
DSC H123 C12 . .
DSC H122 C12 . .
DSC H121 C12 . 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
DSC O1S S deloc 1.480 0.020
DSC O2S S deloc 1.480 0.020
DSC S O3S deloc 1.480 0.020
DSC C1 S single 1.662 0.020
DSC C2 C1 single 1.524 0.020
DSC H11 C1 single 1.092 0.020
DSC H12 C1 single 1.092 0.020
DSC C3 C2 single 1.524 0.020
DSC H21 C2 single 1.092 0.020
DSC H22 C2 single 1.092 0.020
DSC C4 C3 single 1.524 0.020
DSC H31 C3 single 1.092 0.020
DSC H32 C3 single 1.092 0.020
DSC C5 C4 single 1.524 0.020
DSC H41 C4 single 1.092 0.020
DSC H42 C4 single 1.092 0.020
DSC C6 C5 single 1.524 0.020
DSC H51 C5 single 1.092 0.020
DSC H52 C5 single 1.092 0.020
DSC C7 C6 single 1.524 0.020
DSC H61 C6 single 1.092 0.020
DSC H62 C6 single 1.092 0.020
DSC C8 C7 single 1.524 0.020
DSC H71 C7 single 1.092 0.020
DSC H72 C7 single 1.092 0.020
DSC C9 C8 single 1.524 0.020
DSC H81 C8 single 1.092 0.020
DSC H82 C8 single 1.092 0.020
DSC C10 C9 single 1.524 0.020
DSC H91 C9 single 1.092 0.020
DSC H92 C9 single 1.092 0.020
DSC C11 C10 single 1.524 0.020
DSC H101 C10 single 1.092 0.020
DSC H102 C10 single 1.092 0.020
DSC C12 C11 single 1.513 0.020
DSC H111 C11 single 1.092 0.020
DSC H112 C11 single 1.092 0.020
DSC H121 C12 single 1.059 0.020
DSC H122 C12 single 1.059 0.020
DSC H123 C12 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
DSC O3S S O1S 109.500 3.000
DSC O3S S O2S 109.500 3.000
DSC O3S S C1 109.500 3.000
DSC O1S S O2S 109.500 3.000
DSC O1S S C1 109.500 3.000
DSC O2S S C1 109.500 3.000
DSC S C1 H11 109.500 3.000
DSC S C1 H12 109.500 3.000
DSC S C1 C2 109.500 3.000
DSC H11 C1 H12 107.900 3.000
DSC H11 C1 C2 109.470 3.000
DSC H12 C1 C2 109.470 3.000
DSC C1 C2 H21 109.470 3.000
DSC C1 C2 H22 109.470 3.000
DSC C1 C2 C3 111.000 3.000
DSC H21 C2 H22 107.900 3.000
DSC H21 C2 C3 109.470 3.000
DSC H22 C2 C3 109.470 3.000
DSC C2 C3 H31 109.470 3.000
DSC C2 C3 H32 109.470 3.000
DSC C2 C3 C4 111.000 3.000
DSC H31 C3 H32 107.900 3.000
DSC H31 C3 C4 109.470 3.000
DSC H32 C3 C4 109.470 3.000
DSC C3 C4 H41 109.470 3.000
DSC C3 C4 H42 109.470 3.000
DSC C3 C4 C5 111.000 3.000
DSC H41 C4 H42 107.900 3.000
DSC H41 C4 C5 109.470 3.000
DSC H42 C4 C5 109.470 3.000
DSC C4 C5 H51 109.470 3.000
DSC C4 C5 H52 109.470 3.000
DSC C4 C5 C6 111.000 3.000
DSC H51 C5 H52 107.900 3.000
DSC H51 C5 C6 109.470 3.000
DSC H52 C5 C6 109.470 3.000
DSC C5 C6 H61 109.470 3.000
DSC C5 C6 H62 109.470 3.000
DSC C5 C6 C7 111.000 3.000
DSC H61 C6 H62 107.900 3.000
DSC H61 C6 C7 109.470 3.000
DSC H62 C6 C7 109.470 3.000
DSC C6 C7 H71 109.470 3.000
DSC C6 C7 H72 109.470 3.000
DSC C6 C7 C8 111.000 3.000
DSC H71 C7 H72 107.900 3.000
DSC H71 C7 C8 109.470 3.000
DSC H72 C7 C8 109.470 3.000
DSC C7 C8 H81 109.470 3.000
DSC C7 C8 H82 109.470 3.000
DSC C7 C8 C9 111.000 3.000
DSC H81 C8 H82 107.900 3.000
DSC H81 C8 C9 109.470 3.000
DSC H82 C8 C9 109.470 3.000
DSC C8 C9 H91 109.470 3.000
DSC C8 C9 H92 109.470 3.000
DSC C8 C9 C10 111.000 3.000
DSC H91 C9 H92 107.900 3.000
DSC H91 C9 C10 109.470 3.000
DSC H92 C9 C10 109.470 3.000
DSC C9 C10 H101 109.470 3.000
DSC C9 C10 H102 109.470 3.000
DSC C9 C10 C11 111.000 3.000
DSC H101 C10 H102 107.900 3.000
DSC H101 C10 C11 109.470 3.000
DSC H102 C10 C11 109.470 3.000
DSC C10 C11 H111 109.470 3.000
DSC C10 C11 H112 109.470 3.000
DSC C10 C11 C12 111.000 3.000
DSC H111 C11 H112 107.900 3.000
DSC H111 C11 C12 109.470 3.000
DSC H112 C11 C12 109.470 3.000
DSC C11 C12 H123 109.470 3.000
DSC C11 C12 H122 109.470 3.000
DSC C11 C12 H121 109.470 3.000
DSC H123 C12 H122 109.470 3.000
DSC H123 C12 H121 109.470 3.000
DSC H122 C12 H121 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
DSC var_1 O3S S C1 C2 -60.027 20.000 1
DSC var_2 S C1 C2 C3 -179.977 20.000 3
DSC var_3 C1 C2 C3 C4 180.000 20.000 3
DSC var_4 C2 C3 C4 C5 180.000 20.000 3
DSC var_5 C3 C4 C5 C6 180.000 20.000 3
DSC var_6 C4 C5 C6 C7 180.000 20.000 3
DSC var_7 C5 C6 C7 C8 180.000 20.000 3
DSC var_8 C6 C7 C8 C9 180.000 20.000 3
DSC var_9 C7 C8 C9 C10 180.000 20.000 3
DSC var_10 C8 C9 C10 C11 180.000 20.000 3
DSC var_11 C9 C10 C11 C12 180.000 20.000 3
DSC var_12 C10 C11 C12 H121 179.977 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
DSC chir_01 S O1S O2S O3S negativ
# ------------------------------------------------------
|
