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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
DSS DSS 'METHYL METHYLSULFINYLMETHYL SULFIDE ' non-polymer 14 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSS
#
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
DSS O O O 0.000 0.000 0.000 0.000
DSS S S S3 0.000 -1.189 -0.638 -0.446
DSS C1 C CH3 0.000 -1.541 -0.137 -2.153
DSS H13 H H 0.000 -2.475 -0.538 -2.476
DSS H12 H H 0.000 -1.587 0.925 -2.231
DSS H11 H H 0.000 -0.779 -0.489 -2.811
DSS C2 C CH2 0.000 -2.618 0.090 0.398
DSS H21 H H 0.000 -3.536 -0.337 -0.011
DSS H22 H H 0.000 -2.620 1.171 0.242
DSS S3 S S2 0.000 -2.521 -0.266 2.173
DSS C4 C CH3 0.000 -4.032 0.556 2.745
DSS H43 H H 0.000 -3.992 1.592 2.514
DSS H42 H H 0.000 -4.881 0.129 2.269
DSS H41 H H 0.000 -4.133 0.441 3.796
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
DSS O n/a S START
DSS S O C2 .
DSS C1 S H11 .
DSS H13 C1 . .
DSS H12 C1 . .
DSS H11 C1 . .
DSS C2 S S3 .
DSS H21 C2 . .
DSS H22 C2 . .
DSS S3 C2 C4 .
DSS C4 S3 H41 .
DSS H43 C4 . .
DSS H42 C4 . .
DSS H41 C4 . 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
DSS S O double 1.480 0.020
DSS C1 S single 1.707 0.020
DSS C2 S single 1.707 0.020
DSS H11 C1 single 1.059 0.020
DSS H12 C1 single 1.059 0.020
DSS H13 C1 single 1.059 0.020
DSS S3 C2 single 1.762 0.020
DSS H21 C2 single 1.092 0.020
DSS H22 C2 single 1.092 0.020
DSS C4 S3 single 1.762 0.020
DSS H41 C4 single 1.059 0.020
DSS H42 C4 single 1.059 0.020
DSS H43 C4 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
DSS O S C1 109.495 3.000
DSS O S C2 109.505 3.000
DSS C1 S C2 100.046 3.000
DSS S C1 H13 109.500 3.000
DSS S C1 H12 109.500 3.000
DSS S C1 H11 109.500 3.000
DSS H13 C1 H12 109.470 3.000
DSS H13 C1 H11 109.470 3.000
DSS H12 C1 H11 109.470 3.000
DSS S C2 H21 109.500 3.000
DSS S C2 H22 109.500 3.000
DSS S C2 S3 109.500 3.000
DSS H21 C2 H22 107.900 3.000
DSS H21 C2 S3 109.500 3.000
DSS H22 C2 S3 109.500 3.000
DSS C2 S3 C4 100.107 3.000
DSS S3 C4 H43 109.500 3.000
DSS S3 C4 H42 109.500 3.000
DSS S3 C4 H41 109.500 3.000
DSS H43 C4 H42 109.470 3.000
DSS H43 C4 H41 109.470 3.000
DSS H42 C4 H41 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
DSS var_1 O S C1 H11 64.964 20.000 1
DSS var_2 O S C2 S3 -65.009 20.000 1
DSS var_3 S C2 S3 C4 -179.981 20.000 1
DSS var_4 C2 S3 C4 H41 -179.994 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
DSS chir_01 S O C1 C2 positiv
# ------------------------------------------------------
|
