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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
SSD SSD '"1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDR' non-polymer 39 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSD
#
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
SSD O13 O OS -1.000 0.000 0.000 0.000
SSD S9 S ST 0.000 -0.239 0.374 -1.600
SSD O11 O OS -1.000 0.226 -1.161 -2.028
SSD O12 O OS -1.000 1.006 1.002 -2.501
SSD O9 O O2 0.000 -0.704 1.908 -1.172
SSD C9 C CH1 0.000 -1.730 2.300 -2.087
SSD H9 H H 0.000 -1.653 1.698 -3.003
SSD C10 C CH2 0.000 -1.565 3.780 -2.435
SSD H101 H H 0.000 -2.296 4.058 -3.197
SSD H102 H H 0.000 -0.557 3.954 -2.818
SSD O10 O OH1 0.000 -1.773 4.571 -1.263
SSD H10 H H 0.000 -1.669 5.507 -1.483
SSD C8 C CH1 0.000 -3.100 2.076 -1.443
SSD H8 H H 0.000 -3.177 2.679 -0.527
SSD O8 O OH1 0.000 -4.125 2.467 -2.358
SSD HO8 H H 0.000 -4.056 1.937 -3.164
SSD C7 C CH2 0.000 -3.264 0.595 -1.095
SSD H71 H H 0.000 -2.480 0.296 -0.397
SSD H72 H H 0.000 -3.187 -0.003 -2.006
SSD S4 S ST 1.000 -4.888 0.330 -0.332
SSD HS4 H H 0.000 -5.894 0.611 -0.988
SSD C5 C CH1 0.000 -4.686 -1.402 0.257
SSD H5 H H 0.000 -3.684 -1.780 0.011
SSD C6 C CH2 0.000 -5.766 -2.309 -0.338
SSD H61 H H 0.000 -5.587 -2.432 -1.408
SSD H62 H H 0.000 -6.746 -1.854 -0.184
SSD O6 O OH1 0.000 -5.724 -3.585 0.303
SSD HO6 H H 0.000 -6.407 -4.156 -0.073
SSD C1 C CH1 0.000 -4.860 -1.279 1.783
SSD H1 H H 0.000 -5.646 -1.976 2.105
SSD O1 O OH1 0.000 -3.632 -1.650 2.412
SSD HO1 H H 0.000 -3.752 -1.658 3.372
SSD C3 C CH2 0.000 -4.628 1.190 1.281
SSD H31 H H 0.000 -5.176 2.129 1.380
SSD H32 H H 0.000 -3.579 1.353 1.536
SSD C2 C CH1 0.000 -5.238 0.130 2.241
SSD H2 H H 0.000 -4.856 0.296 3.258
SSD O2 O OH1 0.000 -6.661 0.258 2.244
SSD HO2 H H 0.000 -6.904 1.137 2.566
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
SSD O13 n/a S9 START
SSD S9 O13 O9 .
SSD O11 S9 . .
SSD O12 S9 . .
SSD O9 S9 C9 .
SSD C9 O9 C8 .
SSD H9 C9 . .
SSD C10 C9 O10 .
SSD H101 C10 . .
SSD H102 C10 . .
SSD O10 C10 H10 .
SSD H10 O10 . .
SSD C8 C9 C7 .
SSD H8 C8 . .
SSD O8 C8 HO8 .
SSD HO8 O8 . .
SSD C7 C8 S4 .
SSD H71 C7 . .
SSD H72 C7 . .
SSD S4 C7 C3 .
SSD HS4 S4 . .
SSD C5 S4 C1 .
SSD H5 C5 . .
SSD C6 C5 O6 .
SSD H61 C6 . .
SSD H62 C6 . .
SSD O6 C6 HO6 .
SSD HO6 O6 . .
SSD C1 C5 O1 .
SSD H1 C1 . .
SSD O1 C1 HO1 .
SSD HO1 O1 . .
SSD C3 S4 C2 .
SSD H31 C3 . .
SSD H32 C3 . .
SSD C2 C3 O2 .
SSD H2 C2 . .
SSD O2 C2 HO2 .
SSD HO2 O2 . END
SSD C1 C2 . 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
SSD C1 C2 single 1.524 0.020
SSD C1 C5 single 1.524 0.020
SSD O1 C1 single 1.432 0.020
SSD H1 C1 single 1.099 0.020
SSD C2 C3 single 1.524 0.020
SSD O2 C2 single 1.432 0.020
SSD H2 C2 single 1.099 0.020
SSD C3 S4 single 1.662 0.020
SSD H31 C3 single 1.092 0.020
SSD H32 C3 single 1.092 0.020
SSD C5 S4 single 1.665 0.020
SSD C6 C5 single 1.524 0.020
SSD H5 C5 single 1.099 0.020
SSD S4 C7 single 1.662 0.020
SSD HO2 O2 single 0.967 0.020
SSD HO1 O1 single 0.967 0.020
SSD O6 C6 single 1.432 0.020
SSD H61 C6 single 1.092 0.020
SSD H62 C6 single 1.092 0.020
SSD HO6 O6 single 0.967 0.020
SSD C7 C8 single 1.524 0.020
SSD H71 C7 single 1.092 0.020
SSD H72 C7 single 1.092 0.020
SSD C8 C9 single 1.524 0.020
SSD O8 C8 single 1.432 0.020
SSD H8 C8 single 1.099 0.020
SSD C10 C9 single 1.524 0.020
SSD C9 O9 single 1.426 0.020
SSD H9 C9 single 1.099 0.020
SSD O10 C10 single 1.432 0.020
SSD H101 C10 single 1.092 0.020
SSD H102 C10 single 1.092 0.020
SSD H10 O10 single 0.967 0.020
SSD HO8 O8 single 0.967 0.020
SSD O9 S9 single 1.535 0.020
SSD O11 S9 single 1.577 0.020
SSD O12 S9 single 1.577 0.020
SSD S9 O13 single 1.577 0.020
SSD HS4 S4 single 1.234 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
SSD O13 S9 O11 109.500 3.000
SSD O13 S9 O12 109.500 3.000
SSD O13 S9 O9 109.500 3.000
SSD O11 S9 O12 109.500 3.000
SSD O11 S9 O9 109.500 3.000
SSD O12 S9 O9 109.500 3.000
SSD S9 O9 C9 120.000 3.000
SSD O9 C9 H9 109.470 3.000
SSD O9 C9 C10 109.470 3.000
SSD O9 C9 C8 109.470 3.000
SSD H9 C9 C10 108.340 3.000
SSD H9 C9 C8 108.340 3.000
SSD C10 C9 C8 111.000 3.000
SSD C9 C10 H101 109.470 3.000
SSD C9 C10 H102 109.470 3.000
SSD C9 C10 O10 109.470 3.000
SSD H101 C10 H102 107.900 3.000
SSD H101 C10 O10 109.470 3.000
SSD H102 C10 O10 109.470 3.000
SSD C10 O10 H10 109.470 3.000
SSD C9 C8 H8 108.340 3.000
SSD C9 C8 O8 109.470 3.000
SSD C9 C8 C7 111.000 3.000
SSD H8 C8 O8 109.470 3.000
SSD H8 C8 C7 108.340 3.000
SSD O8 C8 C7 109.470 3.000
SSD C8 O8 HO8 109.470 3.000
SSD C8 C7 H71 109.470 3.000
SSD C8 C7 H72 109.470 3.000
SSD C8 C7 S4 109.500 3.000
SSD H71 C7 H72 107.900 3.000
SSD H71 C7 S4 109.500 3.000
SSD H72 C7 S4 109.500 3.000
SSD C7 S4 HS4 109.500 3.000
SSD C7 S4 C5 109.500 3.000
SSD C7 S4 C3 109.500 3.000
SSD HS4 S4 C5 109.500 3.000
SSD HS4 S4 C3 109.500 3.000
SSD C5 S4 C3 109.500 3.000
SSD S4 C5 H5 109.500 3.000
SSD S4 C5 C6 109.500 3.000
SSD S4 C5 C1 109.500 3.000
SSD H5 C5 C6 108.340 3.000
SSD H5 C5 C1 108.340 3.000
SSD C6 C5 C1 111.000 3.000
SSD C5 C6 H61 109.470 3.000
SSD C5 C6 H62 109.470 3.000
SSD C5 C6 O6 109.470 3.000
SSD H61 C6 H62 107.900 3.000
SSD H61 C6 O6 109.470 3.000
SSD H62 C6 O6 109.470 3.000
SSD C6 O6 HO6 109.470 3.000
SSD C5 C1 H1 108.340 3.000
SSD C5 C1 O1 109.470 3.000
SSD C5 C1 C2 111.000 3.000
SSD H1 C1 O1 109.470 3.000
SSD H1 C1 C2 108.340 3.000
SSD O1 C1 C2 109.470 3.000
SSD C1 O1 HO1 109.470 3.000
SSD S4 C3 H31 109.500 3.000
SSD S4 C3 H32 109.500 3.000
SSD S4 C3 C2 109.500 3.000
SSD H31 C3 H32 107.900 3.000
SSD H31 C3 C2 109.470 3.000
SSD H32 C3 C2 109.470 3.000
SSD C3 C2 H2 108.340 3.000
SSD C3 C2 O2 109.470 3.000
SSD C3 C2 C1 111.000 3.000
SSD H2 C2 O2 109.470 3.000
SSD H2 C2 C1 108.340 3.000
SSD O2 C2 C1 109.470 3.000
SSD C2 O2 HO2 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
SSD var_1 O13 S9 O9 C9 -144.768 20.000 1
SSD var_2 S9 O9 C9 C8 98.158 20.000 1
SSD var_3 O9 C9 C10 O10 -64.686 20.000 3
SSD var_4 C9 C10 O10 H10 -179.999 20.000 1
SSD var_5 O9 C9 C8 C7 -60.001 20.000 3
SSD var_6 C9 C8 O8 HO8 59.962 20.000 1
SSD var_7 C9 C8 C7 S4 179.999 20.000 3
SSD var_8 C8 C7 S4 C3 -69.511 20.000 1
SSD var_9 C7 S4 C5 C1 120.000 20.000 1
SSD var_10 S4 C5 C6 O6 -170.358 20.000 3
SSD var_11 C5 C6 O6 HO6 179.942 20.000 1
SSD var_12 S4 C5 C1 O1 -120.000 20.000 3
SSD var_13 C5 C1 C2 C3 -30.000 20.000 3
SSD var_14 C5 C1 O1 HO1 -174.699 20.000 1
SSD var_15 C7 S4 C3 C2 -120.000 20.000 1
SSD var_16 S4 C3 C2 O2 -90.000 20.000 3
SSD var_17 C3 C2 O2 HO2 -61.438 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
SSD chir_01 C1 C2 C5 O1 negativ
SSD chir_02 C2 C1 C3 O2 negativ
SSD chir_03 C5 C1 S4 C6 positiv
SSD chir_04 S4 C3 C5 C7 positiv
SSD chir_05 C8 C7 C9 O8 negativ
SSD chir_06 C9 C8 C10 O9 negativ
SSD chir_07 S9 O9 O11 O12 negativ
# ------------------------------------------------------
|
