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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
GCU GCU 'D-GLUCURONIC ACID ' pyranose 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GCU
#
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
GCU C1 C CH1 0.000 0.000 0.000 0.000
GCU H1 H H 0.000 1.019 -0.407 -0.061
GCU O1 O OH1 0.000 0.058 1.427 0.012
GCU HO1 H H 0.000 0.570 1.721 0.778
GCU O5 O O2 0.000 -0.623 -0.459 1.197
GCU C5 C CH1 0.000 -1.866 0.227 1.328
GCU H5 H H 0.000 -1.695 1.309 1.248
GCU C6 C C 0.000 -2.473 -0.085 2.672
GCU O6A O OC -0.500 -1.877 -0.848 3.464
GCU O6B O OC -0.500 -3.572 0.418 2.996
GCU C4 C CH1 0.000 -2.824 -0.219 0.222
GCU H4 H H 0.000 -2.978 -1.305 0.286
GCU O4 O OH1 0.000 -4.076 0.451 0.375
GCU HO4 H H 0.000 -4.454 0.231 1.238
GCU C3 C CH1 0.000 -2.214 0.132 -1.138
GCU H3 H H 0.000 -2.156 1.224 -1.245
GCU O3 O OH1 0.000 -3.027 -0.409 -2.181
GCU HO3 H H 0.000 -2.640 -0.186 -3.039
GCU C2 C CH1 0.000 -0.808 -0.466 -1.214
GCU H2 H H 0.000 -0.874 -1.563 -1.212
GCU O2 O OH1 0.000 -0.165 -0.027 -2.412
GCU HO2 H H 0.000 0.724 -0.406 -2.458
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
GCU C1 n/a O5 START
GCU H1 C1 . .
GCU O1 C1 HO1 .
GCU HO1 O1 . .
GCU O5 C1 . END
GCU C5 O5 C4 .
GCU H5 C5 . .
GCU C6 C5 O6B .
GCU O6A C6 . .
GCU O6B C6 . .
GCU C4 C5 C3 .
GCU H4 C4 . .
GCU O4 C4 HO4 .
GCU HO4 O4 . .
GCU C3 C4 C2 .
GCU H3 C3 . .
GCU O3 C3 HO3 .
GCU HO3 O3 . .
GCU C2 C3 O2 .
GCU H2 C2 . .
GCU O2 C2 HO2 .
GCU HO2 O2 . .
GCU 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
GCU C1 C2 single 1.524 0.020
GCU O1 C1 single 1.432 0.020
GCU O5 C1 single 1.426 0.020
GCU H1 C1 single 1.099 0.020
GCU C2 C3 single 1.524 0.020
GCU O2 C2 single 1.432 0.020
GCU H2 C2 single 1.099 0.020
GCU C3 C4 single 1.524 0.020
GCU O3 C3 single 1.432 0.020
GCU H3 C3 single 1.099 0.020
GCU C4 C5 single 1.524 0.020
GCU O4 C4 single 1.432 0.020
GCU H4 C4 single 1.099 0.020
GCU C6 C5 single 1.500 0.020
GCU C5 O5 single 1.426 0.020
GCU H5 C5 single 1.099 0.020
GCU O6A C6 deloc 1.250 0.020
GCU O6B C6 deloc 1.250 0.020
GCU HO1 O1 single 0.967 0.020
GCU HO2 O2 single 0.967 0.020
GCU HO3 O3 single 0.967 0.020
GCU HO4 O4 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
GCU H1 C1 O1 109.470 3.000
GCU H1 C1 O5 109.470 3.000
GCU O1 C1 O5 109.470 3.000
GCU H1 C1 C2 108.340 3.000
GCU O1 C1 C2 109.470 3.000
GCU O5 C1 C2 109.470 3.000
GCU C1 O1 HO1 109.470 3.000
GCU C1 O5 C5 111.800 3.000
GCU O5 C5 H5 109.470 3.000
GCU O5 C5 C6 109.470 3.000
GCU O5 C5 C4 109.470 3.000
GCU H5 C5 C6 108.810 3.000
GCU H5 C5 C4 108.340 3.000
GCU C6 C5 C4 109.470 3.000
GCU C5 C6 O6A 118.500 3.000
GCU C5 C6 O6B 118.500 3.000
GCU O6A C6 O6B 123.000 3.000
GCU C5 C4 H4 108.340 3.000
GCU C5 C4 O4 109.470 3.000
GCU C5 C4 C3 111.000 3.000
GCU H4 C4 O4 109.470 3.000
GCU H4 C4 C3 108.340 3.000
GCU O4 C4 C3 109.470 3.000
GCU C4 O4 HO4 109.470 3.000
GCU C4 C3 H3 108.340 3.000
GCU C4 C3 O3 109.470 3.000
GCU C4 C3 C2 111.000 3.000
GCU H3 C3 O3 109.470 3.000
GCU H3 C3 C2 108.340 3.000
GCU O3 C3 C2 109.470 3.000
GCU C3 O3 HO3 109.470 3.000
GCU C3 C2 H2 108.340 3.000
GCU C3 C2 O2 109.470 3.000
GCU C3 C2 C1 111.000 3.000
GCU H2 C2 O2 109.470 3.000
GCU H2 C2 C1 108.340 3.000
GCU O2 C2 C1 109.470 3.000
GCU 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
GCU var_1 O5 C1 O1 HO1 59.896 20.000 1
GCU var_2 C1 O5 C5 C4 60.000 20.000 1
GCU var_3 O5 C5 C6 O6B 179.952 20.000 3
GCU var_4 O5 C5 C4 C3 -60.000 20.000 3
GCU var_5 C5 C4 O4 HO4 -59.959 20.000 1
GCU var_6 C5 C4 C3 C2 60.000 20.000 3
GCU var_7 C4 C3 O3 HO3 179.972 20.000 1
GCU var_8 C4 C3 C2 O2 180.000 20.000 3
GCU var_9 C3 C2 C1 O5 60.000 20.000 3
GCU var_10 C3 C2 O2 HO2 -179.982 20.000 1
GCU var_1 C5 O5 C1 C2 -60.000 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
GCU chir_01 C1 C2 O1 O5 negativ
GCU chir_02 C2 C1 C3 O2 negativ
GCU chir_03 C3 C2 C4 O3 positiv
GCU chir_04 C4 C3 C5 O4 negativ
GCU chir_05 C5 C4 C6 O5 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
GCU plan-1 C6 0.020
GCU plan-1 C5 0.000
GCU plan-1 O6A 0.000
GCU plan-1 O6B 0.000
# ------------------------------------------------------
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