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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
293 293 '(2S,4R,5S,6R)-6-((S)-1,2-dihydroxyet' pyranose 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_293
#
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
293 C1 C CH1 0.000 0.000 0.000 0.000
293 H1 H H 0.000 0.689 0.539 0.665
293 O1 O OH1 0.000 0.220 0.414 -1.351
293 HO1 H H 0.000 0.063 1.364 -1.426
293 O5 O O2 0.000 -1.349 0.291 0.373
293 C5 C CH1 0.000 -2.332 -0.342 -0.449
293 H5 H H 0.000 -2.194 -0.028 -1.493
293 C6 C CH1 0.000 -3.729 0.062 0.024
293 H6 H H 0.000 -4.482 -0.353 -0.661
293 O6 O OH1 0.000 -3.952 -0.445 1.340
293 HO6 H H 0.000 -3.290 -0.080 1.942
293 C7 C CH2 0.000 -3.840 1.588 0.040
293 H7 H H 0.000 -3.581 1.982 -0.945
293 H7A H H 0.000 -3.153 1.994 0.786
293 O7 O OH1 0.000 -5.180 1.965 0.369
293 HO7 H H 0.000 -5.324 2.921 0.397
293 C4 C CH1 0.000 -2.178 -1.861 -0.347
293 H4 H H 0.000 -2.358 -2.181 0.689
293 O4 O OH1 0.000 -3.122 -2.495 -1.213
293 HO4 H H 0.000 -3.020 -3.455 -1.151
293 C3 C CH1 0.000 -0.756 -2.252 -0.765
293 H3 H H 0.000 -0.594 -1.980 -1.817
293 O3 O OH1 0.000 -0.581 -3.661 -0.602
293 HO3 H H 0.000 0.318 -3.905 -0.860
293 C2 C CH2 0.000 0.247 -1.506 0.120
293 H2A H H 0.000 1.264 -1.736 -0.205
293 H2 H H 0.000 0.119 -1.815 1.159
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
293 C1 n/a O5 START
293 H1 C1 . .
293 O1 C1 HO1 .
293 HO1 O1 . .
293 O5 C1 . END
293 C5 O5 C4 .
293 H5 C5 . .
293 C6 C5 C7 .
293 H6 C6 . .
293 O6 C6 HO6 .
293 HO6 O6 . .
293 C7 C6 O7 .
293 H7 C7 . .
293 H7A C7 . .
293 O7 C7 . .
293 HO7 O7 . .
293 C4 C5 C3 .
293 H4 C4 . .
293 O4 C4 HO4 .
293 HO4 O4 . .
293 C3 C4 C2 .
293 H3 C3 . .
293 O3 C3 HO3 .
293 HO3 O3 . .
293 C2 C3 H2 .
293 H2A C2 . .
293 H2 C2 . .
293 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
293 C1 C2 single 1.524 0.020
293 O1 C1 single 1.432 0.020
293 O5 C1 single 1.426 0.020
293 H1 C1 single 1.099 0.020
293 C2 C3 single 1.524 0.020
293 H2 C2 single 1.092 0.020
293 H2A C2 single 1.092 0.020
293 O3 C3 single 1.432 0.020
293 C3 C4 single 1.524 0.020
293 H3 C3 single 1.099 0.020
293 O4 C4 single 1.432 0.020
293 C4 C5 single 1.524 0.020
293 H4 C4 single 1.099 0.020
293 C6 C5 single 1.524 0.020
293 C5 O5 single 1.426 0.020
293 H5 C5 single 1.099 0.020
293 C7 C6 single 1.524 0.020
293 O6 C6 single 1.432 0.020
293 H6 C6 single 1.099 0.020
293 O7 C7 single 1.432 0.020
293 H7 C7 single 1.092 0.020
293 H7A C7 single 1.092 0.020
293 HO1 O1 single 0.967 0.020
293 HO3 O3 single 0.967 0.020
293 HO4 O4 single 0.967 0.020
293 HO6 O6 single 0.967 0.020
293 HO7 O7 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
293 H1 C1 O1 109.470 3.000
293 H1 C1 O5 109.470 3.000
293 O1 C1 O5 109.470 3.000
293 H1 C1 C2 108.340 3.000
293 O1 C1 C2 109.470 3.000
293 O5 C1 C2 109.470 3.000
293 C1 O1 HO1 109.470 3.000
293 C1 O5 C5 111.800 3.000
293 O5 C5 H5 109.470 3.000
293 O5 C5 C6 109.470 3.000
293 O5 C5 C4 109.470 3.000
293 H5 C5 C6 108.340 3.000
293 H5 C5 C4 108.340 3.000
293 C6 C5 C4 111.000 3.000
293 C5 C6 H6 108.340 3.000
293 C5 C6 O6 109.470 3.000
293 C5 C6 C7 111.000 3.000
293 H6 C6 O6 109.470 3.000
293 H6 C6 C7 108.340 3.000
293 O6 C6 C7 109.470 3.000
293 C6 O6 HO6 109.470 3.000
293 C6 C7 H7 109.470 3.000
293 C6 C7 H7A 109.470 3.000
293 C6 C7 O7 109.470 3.000
293 H7 C7 H7A 107.900 3.000
293 H7 C7 O7 109.470 3.000
293 H7A C7 O7 109.470 3.000
293 C7 O7 HO7 109.470 3.000
293 C5 C4 H4 108.340 3.000
293 C5 C4 O4 109.470 3.000
293 C5 C4 C3 111.000 3.000
293 H4 C4 O4 109.470 3.000
293 H4 C4 C3 108.340 3.000
293 O4 C4 C3 109.470 3.000
293 C4 O4 HO4 109.470 3.000
293 C4 C3 H3 108.340 3.000
293 C4 C3 O3 109.470 3.000
293 C4 C3 C2 111.000 3.000
293 H3 C3 O3 109.470 3.000
293 H3 C3 C2 108.340 3.000
293 O3 C3 C2 109.470 3.000
293 C3 O3 HO3 109.470 3.000
293 C3 C2 H2A 109.470 3.000
293 C3 C2 H2 109.470 3.000
293 C3 C2 C1 111.000 3.000
293 H2A C2 H2 107.900 3.000
293 H2A C2 C1 109.470 3.000
293 H2 C2 C1 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
293 var_1 O5 C1 O1 HO1 59.979 20.000 1
293 var_2 C1 O5 C5 C4 60.000 20.000 1
293 var_3 O5 C5 C6 C7 55.058 20.000 3
293 var_4 C5 C6 O6 HO6 59.985 20.000 1
293 var_5 C5 C6 C7 O7 174.968 20.000 3
293 var_6 O5 C5 C4 C3 -60.000 20.000 3
293 var_7 C5 C4 O4 HO4 179.731 20.000 1
293 var_8 C5 C4 C3 C2 60.000 20.000 3
293 var_9 C4 C3 O3 HO3 -179.602 20.000 1
293 var_10 C4 C3 C2 C1 -60.000 20.000 3
293 var_11 C3 C2 C1 O5 60.000 20.000 3
293 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
293 chir_01 C1 C2 O1 O5 negativ
293 chir_02 C3 C2 C4 O3 positiv
293 chir_03 C4 C3 C5 O4 negativ
293 chir_04 C5 C4 C6 O5 negativ
293 chir_05 C6 C5 C7 O6 positiv
# ------------------------------------------------------
|
