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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
DTO DTO '1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTO
#
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
DTO S4 S SH1 0.000 0.000 0.000 0.000
DTO H4S H H 0.000 0.418 -0.073 -1.261
DTO C4 C CH2 0.000 -1.766 -0.171 -0.375
DTO H42 H H 0.000 -1.940 -1.124 -0.879
DTO H41 H H 0.000 -2.079 0.647 -1.028
DTO C3 C CH1 0.000 -2.571 -0.125 0.925
DTO H3 H H 0.000 -2.254 -0.948 1.581
DTO O3 O OH1 0.000 -2.342 1.122 1.582
DTO H3O1 H H 0.000 -2.621 1.846 1.005
DTO C2 C CH1 0.000 -4.060 -0.269 0.609
DTO H2 H H 0.000 -4.235 -1.229 0.103
DTO O2 O OH1 0.000 -4.471 0.800 -0.244
DTO H2O1 H H 0.000 -4.316 1.644 0.202
DTO C1 C CH2 0.000 -4.865 -0.223 1.908
DTO H12 H H 0.000 -4.689 0.731 2.410
DTO H11 H H 0.000 -4.549 -1.040 2.560
DTO S1 S S2 0.000 -6.630 -0.395 1.534
DTO O1 O OH1 0.000 -7.209 -0.321 2.940
DTO H1 H H 0.000 -8.142 -0.389 3.019
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
DTO S4 n/a C4 START
DTO H4S S4 . .
DTO C4 S4 C3 .
DTO H42 C4 . .
DTO H41 C4 . .
DTO C3 C4 C2 .
DTO H3 C3 . .
DTO O3 C3 H3O1 .
DTO H3O1 O3 . .
DTO C2 C3 C1 .
DTO H2 C2 . .
DTO O2 C2 H2O1 .
DTO H2O1 O2 . .
DTO C1 C2 S1 .
DTO H12 C1 . .
DTO H11 C1 . .
DTO S1 C1 O1 .
DTO O1 S1 H1 .
DTO H1 O1 . 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
DTO O1 S1 single 1.734 0.020
DTO S1 C1 single 1.762 0.020
DTO H1 O1 single 0.967 0.020
DTO C1 C2 single 1.524 0.020
DTO H12 C1 single 1.092 0.020
DTO H11 C1 single 1.092 0.020
DTO O2 C2 single 1.432 0.020
DTO C2 C3 single 1.524 0.020
DTO H2 C2 single 1.099 0.020
DTO H2O1 O2 single 0.967 0.020
DTO O3 C3 single 1.432 0.020
DTO C3 C4 single 1.524 0.020
DTO H3 C3 single 1.099 0.020
DTO H3O1 O3 single 0.967 0.020
DTO C4 S4 single 1.810 0.020
DTO H42 C4 single 1.092 0.020
DTO H41 C4 single 1.092 0.020
DTO H4S S4 single 1.330 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
DTO H4S S4 C4 96.000 3.000
DTO S4 C4 H42 109.470 3.000
DTO S4 C4 H41 109.470 3.000
DTO S4 C4 C3 112.500 3.000
DTO H42 C4 H41 107.900 3.000
DTO H42 C4 C3 109.470 3.000
DTO H41 C4 C3 109.470 3.000
DTO C4 C3 H3 108.340 3.000
DTO C4 C3 O3 109.470 3.000
DTO C4 C3 C2 111.000 3.000
DTO H3 C3 O3 109.470 3.000
DTO H3 C3 C2 108.340 3.000
DTO O3 C3 C2 109.470 3.000
DTO C3 O3 H3O1 109.470 3.000
DTO C3 C2 H2 108.340 3.000
DTO C3 C2 O2 109.470 3.000
DTO C3 C2 C1 111.000 3.000
DTO H2 C2 O2 109.470 3.000
DTO H2 C2 C1 108.340 3.000
DTO O2 C2 C1 109.470 3.000
DTO C2 O2 H2O1 109.470 3.000
DTO C2 C1 H12 109.470 3.000
DTO C2 C1 H11 109.470 3.000
DTO C2 C1 S1 109.500 3.000
DTO H12 C1 H11 107.900 3.000
DTO H12 C1 S1 109.500 3.000
DTO H11 C1 S1 109.500 3.000
DTO C1 S1 O1 100.058 3.000
DTO S1 O1 H1 120.000 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
DTO var_1 H4S S4 C4 C3 -179.980 20.000 1
DTO var_2 S4 C4 C3 C2 -179.994 20.000 3
DTO var_3 C4 C3 O3 H3O1 60.021 20.000 1
DTO var_4 C4 C3 C2 C1 -179.997 20.000 3
DTO var_5 C3 C2 O2 H2O1 -60.007 20.000 1
DTO var_6 C3 C2 C1 S1 -179.970 20.000 3
DTO var_7 C2 C1 S1 O1 -179.990 20.000 1
DTO var_8 C1 S1 O1 H1 -179.997 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
DTO chir_01 C2 C1 O2 C3 negativ
DTO chir_02 C3 C2 O3 C4 positiv
# ------------------------------------------------------
|
