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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
DT3 DT3 '(2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTA' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DT3
#
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
DT3 O6 O OS 0.000 0.000 0.000 0.000
DT3 S2 S ST 0.000 -1.341 0.557 0.075
DT3 O4 O OS 0.000 -1.474 1.352 1.286
DT3 O5 O OS -1.000 -1.589 1.393 -1.089
DT3 C4 C CH2 0.000 -2.552 -0.794 0.111
DT3 H41 H H 0.000 -2.368 -1.424 0.984
DT3 H42 H H 0.000 -2.454 -1.394 -0.796
DT3 C3 C CH1 0.000 -3.964 -0.212 0.189
DT3 H3 H H 0.000 -4.035 0.463 1.054
DT3 O2 O OH1 0.000 -4.246 0.517 -1.007
DT3 HO2 H H 0.000 -4.184 -0.076 -1.767
DT3 C2 C CH1 0.000 -4.977 -1.349 0.345
DT3 H2 H H 0.000 -4.816 -1.853 1.308
DT3 O3 O OH1 0.000 -4.805 -2.288 -0.719
DT3 HO3 H H 0.000 -4.947 -1.844 -1.566
DT3 C1 C CH2 0.000 -6.395 -0.779 0.298
DT3 H11 H H 0.000 -6.584 -0.355 -0.690
DT3 H12 H H 0.000 -6.498 0.003 1.054
DT3 S1 S SH1 0.000 -7.591 -2.102 0.629
DT3 HS1 H H 0.000 -8.675 -1.338 0.527
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
DT3 O6 n/a S2 START
DT3 S2 O6 C4 .
DT3 O4 S2 . .
DT3 O5 S2 . .
DT3 C4 S2 C3 .
DT3 H41 C4 . .
DT3 H42 C4 . .
DT3 C3 C4 C2 .
DT3 H3 C3 . .
DT3 O2 C3 HO2 .
DT3 HO2 O2 . .
DT3 C2 C3 C1 .
DT3 H2 C2 . .
DT3 O3 C2 HO3 .
DT3 HO3 O3 . .
DT3 C1 C2 S1 .
DT3 H11 C1 . .
DT3 H12 C1 . .
DT3 S1 C1 HS1 .
DT3 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
DT3 C2 C3 single 1.524 0.020
DT3 O3 C2 single 1.432 0.020
DT3 C1 C2 single 1.524 0.020
DT3 H2 C2 single 1.099 0.020
DT3 O2 C3 single 1.432 0.020
DT3 HO2 O2 single 0.967 0.020
DT3 C3 C4 single 1.524 0.020
DT3 H3 C3 single 1.099 0.020
DT3 HO3 O3 single 0.967 0.020
DT3 C4 S2 single 1.662 0.020
DT3 H41 C4 single 1.092 0.020
DT3 H42 C4 single 1.092 0.020
DT3 O4 S2 deloc 1.480 0.020
DT3 O5 S2 deloc 1.480 0.020
DT3 S2 O6 deloc 1.480 0.020
DT3 S1 C1 single 1.810 0.020
DT3 H11 C1 single 1.092 0.020
DT3 H12 C1 single 1.092 0.020
DT3 HS1 S1 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
DT3 O6 S2 O4 109.500 3.000
DT3 O6 S2 O5 109.500 3.000
DT3 O6 S2 C4 109.500 3.000
DT3 O4 S2 O5 109.500 3.000
DT3 O4 S2 C4 109.500 3.000
DT3 O5 S2 C4 109.500 3.000
DT3 S2 C4 H41 109.500 3.000
DT3 S2 C4 H42 109.500 3.000
DT3 S2 C4 C3 109.500 3.000
DT3 H41 C4 H42 107.900 3.000
DT3 H41 C4 C3 109.470 3.000
DT3 H42 C4 C3 109.470 3.000
DT3 C4 C3 H3 108.340 3.000
DT3 C4 C3 O2 109.470 3.000
DT3 C4 C3 C2 111.000 3.000
DT3 H3 C3 O2 109.470 3.000
DT3 H3 C3 C2 108.340 3.000
DT3 O2 C3 C2 109.470 3.000
DT3 C3 O2 HO2 109.470 3.000
DT3 C3 C2 H2 108.340 3.000
DT3 C3 C2 O3 109.470 3.000
DT3 C3 C2 C1 111.000 3.000
DT3 H2 C2 O3 109.470 3.000
DT3 H2 C2 C1 108.340 3.000
DT3 O3 C2 C1 109.470 3.000
DT3 C2 O3 HO3 109.470 3.000
DT3 C2 C1 H11 109.470 3.000
DT3 C2 C1 H12 109.470 3.000
DT3 C2 C1 S1 112.500 3.000
DT3 H11 C1 H12 107.900 3.000
DT3 H11 C1 S1 109.470 3.000
DT3 H12 C1 S1 109.470 3.000
DT3 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
DT3 var_1 O6 S2 C4 C3 -179.948 20.000 1
DT3 var_2 S2 C4 C3 C2 -174.985 20.000 3
DT3 var_3 C4 C3 O2 HO2 59.969 20.000 1
DT3 var_4 C4 C3 C2 C1 -175.017 20.000 3
DT3 var_5 C3 C2 O3 HO3 -59.994 20.000 1
DT3 var_6 C3 C2 C1 S1 -175.037 20.000 3
DT3 var_7 C2 C1 S1 HS1 179.969 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
DT3 chir_01 C2 C3 O3 C1 positiv
DT3 chir_02 C3 C2 O2 C4 positiv
DT3 chir_03 S2 C4 O4 O5 positiv
# ------------------------------------------------------
|
