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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
DTU DTU '(2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIO' non-polymer 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTU
#
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
DTU S4 S SH1 0.000 0.000 0.000 0.000
DTU H4 H H 0.000 0.904 0.736 0.640
DTU C4 C CH2 0.000 -1.412 0.503 1.022
DTU H4C1 H H 0.000 -1.545 1.584 0.951
DTU H4C2 H H 0.000 -1.225 0.227 2.061
DTU C3 C CH1 0.000 -2.676 -0.201 0.526
DTU H3 H H 0.000 -2.541 -1.289 0.599
DTU O3 O OH1 0.000 -2.920 0.158 -0.835
DTU HB H H 0.000 -3.038 1.116 -0.899
DTU C2 C CH1 0.000 -3.868 0.222 1.386
DTU H2 H H 0.000 -4.003 1.311 1.313
DTU O2 O OH1 0.000 -3.624 -0.137 2.747
DTU HA H H 0.000 -3.506 -1.095 2.811
DTU C1 C CH2 0.000 -5.132 -0.482 0.890
DTU H1C1 H H 0.000 -4.996 -1.563 0.961
DTU H1C2 H H 0.000 -5.317 -0.206 -0.150
DTU S1 S SH1 0.000 -6.544 0.021 1.912
DTU H1 H H 0.000 -7.448 -0.715 1.271
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
DTU S4 n/a C4 START
DTU H4 S4 . .
DTU C4 S4 C3 .
DTU H4C1 C4 . .
DTU H4C2 C4 . .
DTU C3 C4 C2 .
DTU H3 C3 . .
DTU O3 C3 HB .
DTU HB O3 . .
DTU C2 C3 C1 .
DTU H2 C2 . .
DTU O2 C2 HA .
DTU HA O2 . .
DTU C1 C2 S1 .
DTU H1C1 C1 . .
DTU H1C2 C1 . .
DTU S1 C1 H1 .
DTU H1 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
DTU S1 C1 single 1.810 0.020
DTU H1 S1 single 1.330 0.020
DTU C1 C2 single 1.524 0.020
DTU H1C1 C1 single 1.092 0.020
DTU H1C2 C1 single 1.092 0.020
DTU O2 C2 single 1.432 0.020
DTU C2 C3 single 1.524 0.020
DTU H2 C2 single 1.099 0.020
DTU HA O2 single 0.967 0.020
DTU O3 C3 single 1.432 0.020
DTU C3 C4 single 1.524 0.020
DTU H3 C3 single 1.099 0.020
DTU HB O3 single 0.967 0.020
DTU C4 S4 single 1.810 0.020
DTU H4C1 C4 single 1.092 0.020
DTU H4C2 C4 single 1.092 0.020
DTU H4 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
DTU H4 S4 C4 96.000 3.000
DTU S4 C4 H4C1 109.470 3.000
DTU S4 C4 H4C2 109.470 3.000
DTU S4 C4 C3 112.500 3.000
DTU H4C1 C4 H4C2 107.900 3.000
DTU H4C1 C4 C3 109.470 3.000
DTU H4C2 C4 C3 109.470 3.000
DTU C4 C3 H3 108.340 3.000
DTU C4 C3 O3 109.470 3.000
DTU C4 C3 C2 111.000 3.000
DTU H3 C3 O3 109.470 3.000
DTU H3 C3 C2 108.340 3.000
DTU O3 C3 C2 109.470 3.000
DTU C3 O3 HB 109.470 3.000
DTU C3 C2 H2 108.340 3.000
DTU C3 C2 O2 109.470 3.000
DTU C3 C2 C1 111.000 3.000
DTU H2 C2 O2 109.470 3.000
DTU H2 C2 C1 108.340 3.000
DTU O2 C2 C1 109.470 3.000
DTU C2 O2 HA 109.470 3.000
DTU C2 C1 H1C1 109.470 3.000
DTU C2 C1 H1C2 109.470 3.000
DTU C2 C1 S1 112.500 3.000
DTU H1C1 C1 H1C2 107.900 3.000
DTU H1C1 C1 S1 109.470 3.000
DTU H1C2 C1 S1 109.470 3.000
DTU C1 S1 H1 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
DTU var_1 H4 S4 C4 C3 -179.939 20.000 1
DTU var_2 S4 C4 C3 C2 -179.955 20.000 3
DTU var_3 C4 C3 O3 HB -60.050 20.000 1
DTU var_4 C4 C3 C2 C1 180.000 20.000 3
DTU var_5 C3 C2 O2 HA -60.044 20.000 1
DTU var_6 C3 C2 C1 S1 179.955 20.000 3
DTU var_7 C2 C1 S1 H1 179.939 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
DTU chir_01 C2 C1 O2 C3 negativ
DTU chir_02 C3 C2 O3 C4 negativ
# ------------------------------------------------------
|
