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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
GUP GUP 'ALPHA-L-GULOPYRANOSIDE ' pyranose 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GUP
#
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
GUP C1 C CH1 0.000 0.000 0.000 0.000
GUP H1 H H 0.000 0.945 0.555 -0.081
GUP O1 O OH1 0.000 0.275 -1.400 0.077
GUP HO1 H H 0.000 0.823 -1.577 0.853
GUP C2 C CH1 0.000 -0.861 0.280 -1.234
GUP H2 H H 0.000 -1.094 1.352 -1.283
GUP O2 O OH1 0.000 -0.152 -0.109 -2.411
GUP HO2 H H 0.000 0.671 0.394 -2.472
GUP C3 C CH1 0.000 -2.162 -0.523 -1.127
GUP H3 H H 0.000 -2.837 -0.242 -1.947
GUP O3 O OH1 0.000 -1.870 -1.921 -1.205
GUP HO3 H H 0.000 -1.441 -2.114 -2.049
GUP C4 C CH1 0.000 -2.824 -0.206 0.217
GUP H4 H H 0.000 -3.697 -0.858 0.359
GUP O4 O OH1 0.000 -3.242 1.160 0.233
GUP HO4 H H 0.000 -3.875 1.311 -0.482
GUP C5 C CH1 0.000 -1.816 -0.450 1.341
GUP H5 H H 0.000 -1.480 -1.496 1.309
GUP C6 C CH2 0.000 -2.479 -0.170 2.691
GUP H61 H H 0.000 -3.338 -0.832 2.818
GUP H62 H H 0.000 -2.814 0.869 2.722
GUP O6 O OH1 0.000 -1.538 -0.400 3.741
GUP HO6 H H 0.000 -1.995 -0.212 4.572
GUP O5 O O2 0.000 -0.692 0.412 1.176
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
GUP C1 n/a C2 START
GUP H1 C1 . .
GUP O1 C1 HO1 .
GUP HO1 O1 . .
GUP C2 C1 C3 .
GUP H2 C2 . .
GUP O2 C2 HO2 .
GUP HO2 O2 . .
GUP C3 C2 C4 .
GUP H3 C3 . .
GUP O3 C3 HO3 .
GUP HO3 O3 . .
GUP C4 C3 C5 .
GUP H4 C4 . .
GUP O4 C4 HO4 .
GUP HO4 O4 . .
GUP C5 C4 O5 .
GUP H5 C5 . .
GUP C6 C5 O6 .
GUP H61 C6 . .
GUP H62 C6 . .
GUP O6 C6 . .
GUP HO6 O6 . .
GUP O5 C5 . END
GUP O5 C1 . 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
GUP O5 C1 single 1.426 0.020
GUP O5 C5 single 1.426 0.020
GUP O1 C1 single 1.432 0.020
GUP C2 C1 single 1.524 0.020
GUP H1 C1 single 1.099 0.020
GUP HO1 O1 single 0.967 0.020
GUP O2 C2 single 1.432 0.020
GUP C3 C2 single 1.524 0.020
GUP H2 C2 single 1.099 0.020
GUP HO2 O2 single 0.967 0.020
GUP O3 C3 single 1.432 0.020
GUP C4 C3 single 1.524 0.020
GUP H3 C3 single 1.099 0.020
GUP HO3 O3 single 0.967 0.020
GUP O4 C4 single 1.432 0.020
GUP C5 C4 single 1.524 0.020
GUP H4 C4 single 1.099 0.020
GUP HO4 O4 single 0.967 0.020
GUP C6 C5 single 1.524 0.020
GUP H5 C5 single 1.099 0.020
GUP O6 C6 single 1.432 0.020
GUP H61 C6 single 1.092 0.020
GUP H62 C6 single 1.092 0.020
GUP HO6 O6 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
GUP H1 C1 O1 109.470 3.000
GUP H1 C1 C2 108.340 3.000
GUP O1 C1 C2 109.470 3.000
GUP H1 C1 O5 109.470 3.000
GUP O1 C1 O5 109.470 3.000
GUP C2 C1 O5 109.470 3.000
GUP C1 O1 HO1 109.470 3.000
GUP C1 C2 H2 108.340 3.000
GUP C1 C2 O2 109.470 3.000
GUP C1 C2 C3 111.000 3.000
GUP H2 C2 O2 109.470 3.000
GUP H2 C2 C3 108.340 3.000
GUP O2 C2 C3 109.470 3.000
GUP C2 O2 HO2 109.470 3.000
GUP C2 C3 H3 108.340 3.000
GUP C2 C3 O3 109.470 3.000
GUP C2 C3 C4 111.000 3.000
GUP H3 C3 O3 109.470 3.000
GUP H3 C3 C4 108.340 3.000
GUP O3 C3 C4 109.470 3.000
GUP C3 O3 HO3 109.470 3.000
GUP C3 C4 H4 108.340 3.000
GUP C3 C4 O4 109.470 3.000
GUP C3 C4 C5 111.000 3.000
GUP H4 C4 O4 109.470 3.000
GUP H4 C4 C5 108.340 3.000
GUP O4 C4 C5 109.470 3.000
GUP C4 O4 HO4 109.470 3.000
GUP C4 C5 H5 108.340 3.000
GUP C4 C5 C6 111.000 3.000
GUP C4 C5 O5 109.470 3.000
GUP H5 C5 C6 108.340 3.000
GUP H5 C5 O5 109.470 3.000
GUP C6 C5 O5 109.470 3.000
GUP C5 C6 H61 109.470 3.000
GUP C5 C6 H62 109.470 3.000
GUP C5 C6 O6 109.470 3.000
GUP H61 C6 H62 107.900 3.000
GUP H61 C6 O6 109.470 3.000
GUP H62 C6 O6 109.470 3.000
GUP C6 O6 HO6 109.470 3.000
GUP C5 O5 C1 111.800 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
GUP var_1 C2 C1 O1 HO1 179.710 20.000 1
GUP var_2 O1 C1 C2 C3 60.000 20.000 3
GUP var_3 C1 C2 O2 HO2 -59.988 20.000 1
GUP var_4 C1 C2 C3 C4 60.000 20.000 3
GUP var_5 C2 C3 O3 HO3 -59.995 20.000 1
GUP var_6 C2 C3 C4 C5 -60.000 20.000 3
GUP var_7 C3 C4 O4 HO4 59.954 20.000 1
GUP var_8 C3 C4 C5 O5 60.000 20.000 3
GUP var_9 C4 C5 C6 O6 179.899 20.000 3
GUP var_10 C4 C5 O5 C1 -60.000 20.000 1
GUP var_11 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
GUP chir_01 C1 O5 O1 C2 negativ
GUP chir_02 C2 C1 O2 C3 negativ
GUP chir_03 C3 C2 O3 C4 negativ
GUP chir_04 C4 C3 O4 C5 positiv
GUP chir_05 C5 O5 C4 C6 positiv
# ------------------------------------------------------
|
