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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
COM COM '1-THIOETHANESULFONIC ACID ' non-polymer 13 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COM
#
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
COM O2S O OS 0.000 0.000 0.000 0.000
COM S2 S ST 0.000 -0.906 -0.863 -0.671
COM O1S O OS 0.000 -1.508 -1.976 -0.025
COM O3S O OH1 0.000 -0.029 -1.521 -1.725
COM HOS3 H H 0.000 0.689 -2.072 -1.434
COM C2 C CH2 0.000 -2.110 0.067 -1.657
COM H21 H H 0.000 -2.667 -0.622 -2.296
COM H22 H H 0.000 -1.586 0.795 -2.280
COM C1 C CH2 0.000 -3.080 0.796 -0.724
COM H11 H H 0.000 -2.521 1.483 -0.086
COM H12 H H 0.000 -3.602 0.066 -0.102
COM S1 S SH1 0.000 -4.285 1.726 -1.711
COM HS1 H H 0.000 -4.955 2.227 -0.676
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
COM O2S n/a S2 START
COM S2 O2S C2 .
COM O1S S2 . .
COM O3S S2 HOS3 .
COM HOS3 O3S . .
COM C2 S2 C1 .
COM H21 C2 . .
COM H22 C2 . .
COM C1 C2 S1 .
COM H11 C1 . .
COM H12 C1 . .
COM S1 C1 HS1 .
COM HS1 S1 . 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
COM C1 C2 single 1.524 0.020
COM S1 C1 single 1.810 0.020
COM H11 C1 single 1.092 0.020
COM H12 C1 single 1.092 0.020
COM C2 S2 single 1.662 0.020
COM H21 C2 single 1.092 0.020
COM H22 C2 single 1.092 0.020
COM HS1 S1 single 1.330 0.020
COM O1S S2 double 1.436 0.020
COM S2 O2S double 1.436 0.020
COM O3S S2 single 1.635 0.020
COM HOS3 O3S single 0.967 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
COM O2S S2 O1S 109.500 3.000
COM O2S S2 O3S 109.500 3.000
COM O2S S2 C2 109.500 3.000
COM O1S S2 O3S 109.500 3.000
COM O1S S2 C2 109.500 3.000
COM O3S S2 C2 109.500 3.000
COM S2 O3S HOS3 120.000 3.000
COM S2 C2 H21 109.500 3.000
COM S2 C2 H22 109.500 3.000
COM S2 C2 C1 109.500 3.000
COM H21 C2 H22 107.900 3.000
COM H21 C2 C1 109.470 3.000
COM H22 C2 C1 109.470 3.000
COM C2 C1 H11 109.470 3.000
COM C2 C1 H12 109.470 3.000
COM C2 C1 S1 109.470 3.000
COM H11 C1 H12 107.900 3.000
COM H11 C1 S1 109.470 3.000
COM H12 C1 S1 109.470 3.000
COM C1 S1 HS1 96.000 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
COM var_1 O2S S2 O3S HOS3 63.753 20.000 1
COM var_2 O2S S2 C2 C1 -70.220 20.000 1
COM var_3 S2 C2 C1 S1 180.000 20.000 3
COM var_4 C2 C1 S1 HS1 -179.962 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
COM chir_01 S2 C2 O1S O2S positiv
# ------------------------------------------------------
|
