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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
IDS IDS 'O2-SULFO-GLUCURONIC ACID ' pyranose 26 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IDS
#
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
IDS C1 C CH1 0.000 0.000 0.000 0.000
IDS H1 H H 0.000 0.359 -0.847 0.602
IDS O1 O OH1 0.000 1.116 0.770 -0.450
IDS HO1 H H 0.000 1.695 0.213 -0.988
IDS O5 O O2 0.000 -0.721 -0.492 -1.127
IDS C5 C CH1 0.000 -1.015 0.619 -1.971
IDS H5 H H 0.000 -0.088 1.170 -2.184
IDS C6 C C 0.000 -1.610 0.124 -3.264
IDS O62 O OC -0.500 -1.943 0.939 -4.152
IDS O61 O OC -0.500 -1.774 -1.103 -3.447
IDS C4 C CH1 0.000 -2.010 1.549 -1.276
IDS H4 H H 0.000 -2.247 2.394 -1.937
IDS O4 O OH1 0.000 -3.206 0.829 -0.972
IDS HO4 H H 0.000 -3.596 0.493 -1.790
IDS C3 C CH1 0.000 -1.382 2.074 0.020
IDS H3 H H 0.000 -2.130 2.648 0.586
IDS O3 O OH1 0.000 -0.269 2.912 -0.292
IDS HO3 H H 0.000 -0.568 3.658 -0.830
IDS C2 C CH1 0.000 -0.913 0.879 0.854
IDS H2 H H 0.000 -0.359 1.240 1.732
IDS O2 O O2 0.000 -2.046 0.122 1.283
IDS S S ST 0.000 -1.963 0.025 2.800
IDS O1S O OS 0.000 -3.058 -0.789 3.195
IDS O3S O OH1 0.000 -2.252 1.408 3.361
IDS HOS3 H H 0.000 -2.240 1.523 4.305
IDS O2S O OS 0.000 -0.597 -0.234 3.095
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
IDS C1 n/a O5 START
IDS H1 C1 . .
IDS O1 C1 HO1 .
IDS HO1 O1 . .
IDS O5 C1 . END
IDS C5 O5 C4 .
IDS H5 C5 . .
IDS C6 C5 O61 .
IDS O62 C6 . .
IDS O61 C6 . .
IDS C4 C5 C3 .
IDS H4 C4 . .
IDS O4 C4 HO4 .
IDS HO4 O4 . .
IDS C3 C4 C2 .
IDS H3 C3 . .
IDS O3 C3 HO3 .
IDS HO3 O3 . .
IDS C2 C3 O2 .
IDS H2 C2 . .
IDS O2 C2 S .
IDS S O2 O2S .
IDS O1S S . .
IDS O3S S HOS3 .
IDS HOS3 O3S . .
IDS O2S S . .
IDS 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
IDS C1 C2 single 1.524 0.020
IDS O1 C1 single 1.432 0.020
IDS O5 C1 single 1.426 0.020
IDS H1 C1 single 1.099 0.020
IDS C2 C3 single 1.524 0.020
IDS O2 C2 single 1.426 0.020
IDS H2 C2 single 1.099 0.020
IDS C3 C4 single 1.524 0.020
IDS O3 C3 single 1.432 0.020
IDS H3 C3 single 1.099 0.020
IDS C4 C5 single 1.524 0.020
IDS O4 C4 single 1.432 0.020
IDS H4 C4 single 1.099 0.020
IDS C6 C5 single 1.500 0.020
IDS C5 O5 single 1.426 0.020
IDS H5 C5 single 1.099 0.020
IDS O61 C6 deloc 1.250 0.020
IDS O62 C6 deloc 1.250 0.020
IDS HO1 O1 single 0.967 0.020
IDS S O2 single 1.535 0.020
IDS HO3 O3 single 0.967 0.020
IDS HO4 O4 single 0.967 0.020
IDS O1S S double 1.436 0.020
IDS O2S S double 1.436 0.020
IDS O3S S single 1.635 0.020
IDS HOS3 O3S single 0.967 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
IDS H1 C1 O1 109.470 3.000
IDS H1 C1 O5 109.470 3.000
IDS O1 C1 O5 109.470 3.000
IDS H1 C1 C2 108.340 3.000
IDS O1 C1 C2 109.470 3.000
IDS O5 C1 C2 109.470 3.000
IDS C1 O1 HO1 109.470 3.000
IDS C1 O5 C5 111.800 3.000
IDS O5 C5 H5 109.470 3.000
IDS O5 C5 C6 109.470 3.000
IDS O5 C5 C4 109.470 3.000
IDS H5 C5 C6 108.810 3.000
IDS H5 C5 C4 108.340 3.000
IDS C6 C5 C4 109.470 3.000
IDS C5 C6 O62 118.500 3.000
IDS C5 C6 O61 118.500 3.000
IDS O62 C6 O61 123.000 3.000
IDS C5 C4 H4 108.340 3.000
IDS C5 C4 O4 109.470 3.000
IDS C5 C4 C3 111.000 3.000
IDS H4 C4 O4 109.470 3.000
IDS H4 C4 C3 108.340 3.000
IDS O4 C4 C3 109.470 3.000
IDS C4 O4 HO4 109.470 3.000
IDS C4 C3 H3 108.340 3.000
IDS C4 C3 O3 109.470 3.000
IDS C4 C3 C2 111.000 3.000
IDS H3 C3 O3 109.470 3.000
IDS H3 C3 C2 108.340 3.000
IDS O3 C3 C2 109.470 3.000
IDS C3 O3 HO3 109.470 3.000
IDS C3 C2 H2 108.340 3.000
IDS C3 C2 O2 109.470 3.000
IDS C3 C2 C1 111.000 3.000
IDS H2 C2 O2 109.470 3.000
IDS H2 C2 C1 108.340 3.000
IDS O2 C2 C1 109.470 3.000
IDS C2 O2 S 120.000 3.000
IDS O2 S O1S 109.500 3.000
IDS O2 S O3S 109.500 3.000
IDS O2 S O2S 109.500 3.000
IDS O1S S O3S 109.500 3.000
IDS O1S S O2S 109.500 3.000
IDS O3S S O2S 109.500 3.000
IDS S O3S HOS3 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
IDS var_1 O5 C1 O1 HO1 -59.845 20.000 1
IDS var_2 C1 O5 C5 C4 -60.000 20.000 1
IDS var_3 O5 C5 C6 O61 0.142 20.000 3
IDS var_4 O5 C5 C4 C3 60.000 20.000 3
IDS var_5 C5 C4 O4 HO4 -59.937 20.000 1
IDS var_6 C5 C4 C3 C2 -60.000 20.000 3
IDS var_7 C4 C3 O3 HO3 59.983 20.000 1
IDS var_8 C4 C3 C2 O2 -60.000 20.000 3
IDS var_9 C3 C2 C1 O5 -60.000 20.000 3
IDS var_10 C3 C2 O2 S -124.665 20.000 1
IDS var_11 C2 O2 S O2S -42.244 20.000 1
IDS var_12 O2 S O3S HOS3 179.948 20.000 1
IDS var_1 C5 O5 C1 C2 0.000 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
IDS chir_01 C1 C2 O1 O5 positiv
IDS chir_02 C2 C1 C3 O2 negativ
IDS chir_03 C3 C2 C4 O3 positiv
IDS chir_04 C4 C3 C5 O4 negativ
IDS chir_05 C5 C4 C6 O5 positiv
IDS chir_06 S O2 O1S O2S negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
IDS plan-1 C6 0.020
IDS plan-1 C5 0.000
IDS plan-1 O61 0.000
IDS plan-1 O62 0.000
# ------------------------------------------------------
|
