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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
DBC DBC '(4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBC
#
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
DBC S4 S SH1 0.000 0.000 0.000 0.000
DBC HS4 H H 0.000 0.822 -0.728 -0.751
DBC C4 C CH2 0.000 -1.519 -0.858 -0.494
DBC H41 H H 0.000 -1.442 -1.915 -0.228
DBC H42 H H 0.000 -1.655 -0.765 -1.573
DBC C3 C CH1 0.000 -2.716 -0.235 0.229
DBC H3 H H 0.000 -2.572 -0.266 1.318
DBC O3 O O2 0.000 -2.931 1.120 -0.219
DBC C2 C CH1 0.000 -4.031 -0.949 -0.171
DBC H2 H H 0.000 -4.008 -1.250 -1.228
DBC C1 C CH2 0.000 -4.298 -2.152 0.735
DBC H11 H H 0.000 -4.360 -1.819 1.773
DBC H12 H H 0.000 -3.482 -2.871 0.634
DBC S1 S SH1 0.000 -5.861 -2.936 0.255
DBC HS1 H H 0.000 -5.823 -3.897 1.174
DBC O2 O O2 0.000 -5.011 0.094 0.049
DBC C5 C CH1 0.000 -4.347 1.309 -0.336
DBC H5 H H 0.000 -4.601 1.554 -1.377
DBC O4 O OH1 0.000 -4.762 2.375 0.521
DBC HO4 H H 0.000 -5.718 2.500 0.440
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
DBC S4 n/a C4 START
DBC HS4 S4 . .
DBC C4 S4 C3 .
DBC H41 C4 . .
DBC H42 C4 . .
DBC C3 C4 C2 .
DBC H3 C3 . .
DBC O3 C3 . .
DBC C2 C3 O2 .
DBC H2 C2 . .
DBC C1 C2 S1 .
DBC H11 C1 . .
DBC H12 C1 . .
DBC S1 C1 HS1 .
DBC HS1 S1 . .
DBC O2 C2 C5 .
DBC C5 O2 O4 .
DBC H5 C5 . .
DBC O4 C5 HO4 .
DBC HO4 O4 . END
DBC C5 O3 . ADD
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
DBC O4 C5 single 1.432 0.020
DBC HO4 O4 single 0.967 0.020
DBC C5 O3 single 1.426 0.020
DBC C5 O2 single 1.426 0.020
DBC H5 C5 single 1.099 0.020
DBC O3 C3 single 1.426 0.020
DBC O2 C2 single 1.426 0.020
DBC C1 C2 single 1.524 0.020
DBC C2 C3 single 1.524 0.020
DBC H2 C2 single 1.099 0.020
DBC S1 C1 single 1.810 0.020
DBC H11 C1 single 1.092 0.020
DBC H12 C1 single 1.092 0.020
DBC HS1 S1 single 1.330 0.020
DBC C3 C4 single 1.524 0.020
DBC H3 C3 single 1.099 0.020
DBC C4 S4 single 1.810 0.020
DBC H41 C4 single 1.092 0.020
DBC H42 C4 single 1.092 0.020
DBC HS4 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
DBC HS4 S4 C4 96.000 3.000
DBC S4 C4 H41 109.470 3.000
DBC S4 C4 H42 109.470 3.000
DBC S4 C4 C3 112.500 3.000
DBC H41 C4 H42 107.900 3.000
DBC H41 C4 C3 109.470 3.000
DBC H42 C4 C3 109.470 3.000
DBC C4 C3 H3 108.340 3.000
DBC C4 C3 O3 109.470 3.000
DBC C4 C3 C2 111.000 3.000
DBC H3 C3 O3 109.470 3.000
DBC H3 C3 C2 108.340 3.000
DBC O3 C3 C2 109.470 3.000
DBC C3 O3 C5 111.800 3.000
DBC C3 C2 H2 108.340 3.000
DBC C3 C2 C1 111.000 3.000
DBC C3 C2 O2 109.470 3.000
DBC H2 C2 C1 108.340 3.000
DBC H2 C2 O2 109.470 3.000
DBC C1 C2 O2 109.470 3.000
DBC C2 C1 H11 109.470 3.000
DBC C2 C1 H12 109.470 3.000
DBC C2 C1 S1 112.500 3.000
DBC H11 C1 H12 107.900 3.000
DBC H11 C1 S1 109.470 3.000
DBC H12 C1 S1 109.470 3.000
DBC C1 S1 HS1 96.000 3.000
DBC C2 O2 C5 111.800 3.000
DBC O2 C5 H5 109.470 3.000
DBC O2 C5 O4 109.470 3.000
DBC O2 C5 O3 109.470 3.000
DBC H5 C5 O4 109.470 3.000
DBC H5 C5 O3 109.470 3.000
DBC O4 C5 O3 109.470 3.000
DBC C5 O4 HO4 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
DBC var_1 HS4 S4 C4 C3 179.982 20.000 1
DBC var_2 S4 C4 C3 C2 -179.912 20.000 3
DBC var_3 C4 C3 O3 C5 150.000 20.000 1
DBC var_4 C4 C3 C2 O2 -150.000 20.000 3
DBC var_5 C3 C2 C1 S1 178.817 20.000 3
DBC var_6 C2 C1 S1 HS1 -179.965 20.000 1
DBC var_7 C3 C2 O2 C5 30.000 20.000 1
DBC var_8 C2 O2 C5 O4 -150.000 20.000 1
DBC var_9 O2 C5 O3 C3 0.000 20.000 1
DBC var_10 O2 C5 O4 HO4 -60.624 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
DBC chir_01 C5 O4 O3 O2 negativ
DBC chir_02 C2 O2 C1 C3 positiv
DBC chir_03 C3 O3 C2 C4 negativ
# ------------------------------------------------------
|
