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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
DXI DXI 'beta-D-glucopyranosyl-(1->4)-beta-D-' non-polymer 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXI
#
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
DXI O16 O OH1 0.000 0.000 0.000 0.000
DXI HO16 H H 0.000 0.728 0.559 0.304
DXI C34 C CH2 0.000 -0.166 0.159 -1.411
DXI H34 H H 0.000 0.755 -0.132 -1.920
DXI H34A H H 0.000 -0.389 1.204 -1.634
DXI C30 C CH1 0.000 -1.318 -0.726 -1.892
DXI H30 H H 0.000 -1.134 -1.765 -1.587
DXI O4 O O2 0.000 -2.543 -0.269 -1.313
DXI C28 C CH1 0.000 -1.417 -0.650 -3.418
DXI H28 H H 0.000 -1.560 0.396 -3.726
DXI O11 O OH1 0.000 -0.216 -1.160 -4.000
DXI HO11 H H 0.000 -0.281 -1.116 -4.964
DXI C27 C CH1 0.000 -2.609 -1.489 -3.886
DXI H27 H H 0.000 -2.443 -2.543 -3.624
DXI O10 O OH1 0.000 -2.754 -1.366 -5.303
DXI HO10 H H 0.000 -3.511 -1.891 -5.596
DXI C26 C CH1 0.000 -3.880 -0.983 -3.196
DXI H26 H H 0.000 -4.074 0.055 -3.499
DXI O9 O OH1 0.000 -4.987 -1.805 -3.570
DXI HO9 H H 0.000 -5.787 -1.487 -3.129
DXI C23 C CH1 0.000 -3.686 -1.045 -1.678
DXI H23 H H 0.000 -3.533 -2.089 -1.371
DXI O2 O O2 0.000 -4.845 -0.521 -1.028
DXI C17 C CH1 0.000 -4.815 -0.636 0.396
DXI H17 H H 0.000 -3.774 -0.591 0.747
DXI C20 C CH1 0.000 -5.615 0.511 1.019
DXI H20 H H 0.000 -5.557 0.446 2.115
DXI C31 C CH2 0.000 -5.034 1.848 0.556
DXI H31 H H 0.000 -5.172 1.950 -0.523
DXI H31A H H 0.000 -3.968 1.882 0.791
DXI O13 O OH1 0.000 -5.706 2.917 1.227
DXI HO13 H H 0.000 -5.339 3.762 0.933
DXI C18 C CH1 0.000 -5.438 -1.971 0.815
DXI H18 H H 0.000 -5.369 -2.083 1.906
DXI O6 O OH1 0.000 -4.743 -3.045 0.179
DXI HO6 H H 0.000 -5.138 -3.886 0.446
DXI C19 C CH1 0.000 -6.910 -1.990 0.390
DXI H19 H H 0.000 -6.977 -1.930 -0.705
DXI O7 O OH1 0.000 -7.521 -3.201 0.840
DXI HO7 H H 0.000 -8.450 -3.212 0.571
DXI C21 C CH1 0.000 -7.629 -0.791 1.013
DXI H21 H H 0.000 -7.598 -0.874 2.109
DXI O1 O O2 0.000 -6.980 0.415 0.607
DXI O3 O O2 0.000 -8.989 -0.771 0.576
DXI C22 C CH1 0.000 -9.782 0.248 1.189
DXI H22 H H 0.000 -9.402 0.451 2.200
DXI C25 C CH1 0.000 -11.238 -0.219 1.273
DXI H25 H H 0.000 -11.604 -0.462 0.266
DXI C33 C CH2 0.000 -11.324 -1.461 2.161
DXI H33 H H 0.000 -11.044 -1.198 3.183
DXI H33A H H 0.000 -10.643 -2.226 1.783
DXI O15 O OH1 0.000 -12.663 -1.964 2.147
DXI HO15 H H 0.000 -12.718 -2.749 2.708
DXI C24 C CH1 0.000 -9.711 1.526 0.348
DXI H24 H H 0.000 -10.043 1.311 -0.677
DXI O8 O OH1 0.000 -8.367 2.010 0.324
DXI HO8 H H 0.000 -8.324 2.816 -0.207
DXI C29 C CH1 0.000 -10.625 2.585 0.971
DXI H29 H H 0.000 -10.263 2.837 1.977
DXI O12 O OH1 0.000 -10.624 3.759 0.155
DXI HO12 H H 0.000 -11.202 4.426 0.550
DXI C32 C CH1 0.000 -12.049 2.029 1.064
DXI H32 H H 0.000 -12.700 2.768 1.550
DXI O5 O O2 0.000 -12.038 0.825 1.832
DXI O14 O OH1 0.000 -12.539 1.752 -0.249
DXI HO14 H H 0.000 -13.438 1.400 -0.189
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
DXI O16 n/a C34 START
DXI HO16 O16 . .
DXI C34 O16 C30 .
DXI H34 C34 . .
DXI H34A C34 . .
DXI C30 C34 C28 .
DXI H30 C30 . .
DXI O4 C30 . .
DXI C28 C30 C27 .
DXI H28 C28 . .
DXI O11 C28 HO11 .
DXI HO11 O11 . .
DXI C27 C28 C26 .
DXI H27 C27 . .
DXI O10 C27 HO10 .
DXI HO10 O10 . .
DXI C26 C27 C23 .
DXI H26 C26 . .
DXI O9 C26 HO9 .
DXI HO9 O9 . .
DXI C23 C26 O2 .
DXI H23 C23 . .
DXI O2 C23 C17 .
DXI C17 O2 C18 .
DXI H17 C17 . .
DXI C20 C17 C31 .
DXI H20 C20 . .
DXI C31 C20 O13 .
DXI H31 C31 . .
DXI H31A C31 . .
DXI O13 C31 HO13 .
DXI HO13 O13 . .
DXI C18 C17 C19 .
DXI H18 C18 . .
DXI O6 C18 HO6 .
DXI HO6 O6 . .
DXI C19 C18 C21 .
DXI H19 C19 . .
DXI O7 C19 HO7 .
DXI HO7 O7 . .
DXI C21 C19 O3 .
DXI H21 C21 . .
DXI O1 C21 . .
DXI O3 C21 C22 .
DXI C22 O3 C24 .
DXI H22 C22 . .
DXI C25 C22 C33 .
DXI H25 C25 . .
DXI C33 C25 O15 .
DXI H33 C33 . .
DXI H33A C33 . .
DXI O15 C33 HO15 .
DXI HO15 O15 . .
DXI C24 C22 C29 .
DXI H24 C24 . .
DXI O8 C24 HO8 .
DXI HO8 O8 . .
DXI C29 C24 C32 .
DXI H29 C29 . .
DXI O12 C29 HO12 .
DXI HO12 O12 . .
DXI C32 C29 O14 .
DXI H32 C32 . .
DXI O5 C32 . .
DXI O14 C32 HO14 .
DXI HO14 O14 . END
DXI O1 C20 . ADD
DXI O4 C23 . ADD
DXI O5 C25 . 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
DXI O1 C21 single 1.426 0.020
DXI O1 C20 single 1.426 0.020
DXI C17 O2 single 1.426 0.020
DXI O2 C23 single 1.426 0.020
DXI C22 O3 single 1.426 0.020
DXI O3 C21 single 1.426 0.020
DXI O4 C23 single 1.426 0.020
DXI O4 C30 single 1.426 0.020
DXI O5 C25 single 1.426 0.020
DXI O5 C32 single 1.426 0.020
DXI O6 C18 single 1.432 0.020
DXI HO6 O6 single 0.967 0.020
DXI O7 C19 single 1.432 0.020
DXI HO7 O7 single 0.967 0.020
DXI O8 C24 single 1.432 0.020
DXI HO8 O8 single 0.967 0.020
DXI O9 C26 single 1.432 0.020
DXI HO9 O9 single 0.967 0.020
DXI O10 C27 single 1.432 0.020
DXI HO10 O10 single 0.967 0.020
DXI O11 C28 single 1.432 0.020
DXI HO11 O11 single 0.967 0.020
DXI O12 C29 single 1.432 0.020
DXI HO12 O12 single 0.967 0.020
DXI O13 C31 single 1.432 0.020
DXI HO13 O13 single 0.967 0.020
DXI O14 C32 single 1.432 0.020
DXI HO14 O14 single 0.967 0.020
DXI O15 C33 single 1.432 0.020
DXI HO15 O15 single 0.967 0.020
DXI C34 O16 single 1.432 0.020
DXI HO16 O16 single 0.967 0.020
DXI C20 C17 single 1.524 0.020
DXI C18 C17 single 1.524 0.020
DXI H17 C17 single 1.099 0.020
DXI C19 C18 single 1.524 0.020
DXI H18 C18 single 1.099 0.020
DXI C21 C19 single 1.524 0.020
DXI H19 C19 single 1.099 0.020
DXI C31 C20 single 1.524 0.020
DXI H20 C20 single 1.099 0.020
DXI H21 C21 single 1.099 0.020
DXI C25 C22 single 1.524 0.020
DXI C24 C22 single 1.524 0.020
DXI H22 C22 single 1.099 0.020
DXI C23 C26 single 1.524 0.020
DXI H23 C23 single 1.099 0.020
DXI C29 C24 single 1.524 0.020
DXI H24 C24 single 1.099 0.020
DXI C33 C25 single 1.524 0.020
DXI H25 C25 single 1.099 0.020
DXI C26 C27 single 1.524 0.020
DXI H26 C26 single 1.099 0.020
DXI C27 C28 single 1.524 0.020
DXI H27 C27 single 1.099 0.020
DXI C28 C30 single 1.524 0.020
DXI H28 C28 single 1.099 0.020
DXI C32 C29 single 1.524 0.020
DXI H29 C29 single 1.099 0.020
DXI C30 C34 single 1.524 0.020
DXI H30 C30 single 1.099 0.020
DXI H31 C31 single 1.092 0.020
DXI H31A C31 single 1.092 0.020
DXI H32 C32 single 1.099 0.020
DXI H33 C33 single 1.092 0.020
DXI H33A C33 single 1.092 0.020
DXI H34 C34 single 1.092 0.020
DXI H34A C34 single 1.092 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
DXI HO16 O16 C34 109.470 3.000
DXI O16 C34 H34 109.470 3.000
DXI O16 C34 H34A 109.470 3.000
DXI O16 C34 C30 109.470 3.000
DXI H34 C34 H34A 107.900 3.000
DXI H34 C34 C30 109.470 3.000
DXI H34A C34 C30 109.470 3.000
DXI C34 C30 H30 108.340 3.000
DXI C34 C30 O4 109.470 3.000
DXI C34 C30 C28 111.000 3.000
DXI H30 C30 O4 109.470 3.000
DXI H30 C30 C28 108.340 3.000
DXI O4 C30 C28 109.470 3.000
DXI C30 O4 C23 111.800 3.000
DXI C30 C28 H28 108.340 3.000
DXI C30 C28 O11 109.470 3.000
DXI C30 C28 C27 111.000 3.000
DXI H28 C28 O11 109.470 3.000
DXI H28 C28 C27 108.340 3.000
DXI O11 C28 C27 109.470 3.000
DXI C28 O11 HO11 109.470 3.000
DXI C28 C27 H27 108.340 3.000
DXI C28 C27 O10 109.470 3.000
DXI C28 C27 C26 111.000 3.000
DXI H27 C27 O10 109.470 3.000
DXI H27 C27 C26 108.340 3.000
DXI O10 C27 C26 109.470 3.000
DXI C27 O10 HO10 109.470 3.000
DXI C27 C26 H26 108.340 3.000
DXI C27 C26 O9 109.470 3.000
DXI C27 C26 C23 111.000 3.000
DXI H26 C26 O9 109.470 3.000
DXI H26 C26 C23 108.340 3.000
DXI O9 C26 C23 109.470 3.000
DXI C26 O9 HO9 109.470 3.000
DXI C26 C23 H23 108.340 3.000
DXI C26 C23 O2 109.470 3.000
DXI C26 C23 O4 109.470 3.000
DXI H23 C23 O2 109.470 3.000
DXI H23 C23 O4 109.470 3.000
DXI O2 C23 O4 109.470 3.000
DXI C23 O2 C17 111.800 3.000
DXI O2 C17 H17 109.470 3.000
DXI O2 C17 C20 109.470 3.000
DXI O2 C17 C18 109.470 3.000
DXI H17 C17 C20 108.340 3.000
DXI H17 C17 C18 108.340 3.000
DXI C20 C17 C18 111.000 3.000
DXI C17 C20 H20 108.340 3.000
DXI C17 C20 C31 111.000 3.000
DXI C17 C20 O1 109.470 3.000
DXI H20 C20 C31 108.340 3.000
DXI H20 C20 O1 109.470 3.000
DXI C31 C20 O1 109.470 3.000
DXI C20 C31 H31 109.470 3.000
DXI C20 C31 H31A 109.470 3.000
DXI C20 C31 O13 109.470 3.000
DXI H31 C31 H31A 107.900 3.000
DXI H31 C31 O13 109.470 3.000
DXI H31A C31 O13 109.470 3.000
DXI C31 O13 HO13 109.470 3.000
DXI C17 C18 H18 108.340 3.000
DXI C17 C18 O6 109.470 3.000
DXI C17 C18 C19 111.000 3.000
DXI H18 C18 O6 109.470 3.000
DXI H18 C18 C19 108.340 3.000
DXI O6 C18 C19 109.470 3.000
DXI C18 O6 HO6 109.470 3.000
DXI C18 C19 H19 108.340 3.000
DXI C18 C19 O7 109.470 3.000
DXI C18 C19 C21 111.000 3.000
DXI H19 C19 O7 109.470 3.000
DXI H19 C19 C21 108.340 3.000
DXI O7 C19 C21 109.470 3.000
DXI C19 O7 HO7 109.470 3.000
DXI C19 C21 H21 108.340 3.000
DXI C19 C21 O1 109.470 3.000
DXI C19 C21 O3 109.470 3.000
DXI H21 C21 O1 109.470 3.000
DXI H21 C21 O3 109.470 3.000
DXI O1 C21 O3 109.470 3.000
DXI C21 O1 C20 111.800 3.000
DXI C21 O3 C22 111.800 3.000
DXI O3 C22 H22 109.470 3.000
DXI O3 C22 C25 109.470 3.000
DXI O3 C22 C24 109.470 3.000
DXI H22 C22 C25 108.340 3.000
DXI H22 C22 C24 108.340 3.000
DXI C25 C22 C24 111.000 3.000
DXI C22 C25 H25 108.340 3.000
DXI C22 C25 C33 111.000 3.000
DXI C22 C25 O5 109.470 3.000
DXI H25 C25 C33 108.340 3.000
DXI H25 C25 O5 109.470 3.000
DXI C33 C25 O5 109.470 3.000
DXI C25 C33 H33 109.470 3.000
DXI C25 C33 H33A 109.470 3.000
DXI C25 C33 O15 109.470 3.000
DXI H33 C33 H33A 107.900 3.000
DXI H33 C33 O15 109.470 3.000
DXI H33A C33 O15 109.470 3.000
DXI C33 O15 HO15 109.470 3.000
DXI C22 C24 H24 108.340 3.000
DXI C22 C24 O8 109.470 3.000
DXI C22 C24 C29 111.000 3.000
DXI H24 C24 O8 109.470 3.000
DXI H24 C24 C29 108.340 3.000
DXI O8 C24 C29 109.470 3.000
DXI C24 O8 HO8 109.470 3.000
DXI C24 C29 H29 108.340 3.000
DXI C24 C29 O12 109.470 3.000
DXI C24 C29 C32 111.000 3.000
DXI H29 C29 O12 109.470 3.000
DXI H29 C29 C32 108.340 3.000
DXI O12 C29 C32 109.470 3.000
DXI C29 O12 HO12 109.470 3.000
DXI C29 C32 H32 108.340 3.000
DXI C29 C32 O5 109.470 3.000
DXI C29 C32 O14 109.470 3.000
DXI H32 C32 O5 109.470 3.000
DXI H32 C32 O14 109.470 3.000
DXI O5 C32 O14 109.470 3.000
DXI C32 O5 C25 111.800 3.000
DXI C32 O14 HO14 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
DXI var_1 HO16 O16 C34 C30 -180.000 20.000 1
DXI var_2 O16 C34 C30 C28 -175.082 20.000 3
DXI var_3 C34 C30 O4 C23 180.000 20.000 1
DXI var_4 C30 O4 C23 C26 -60.000 20.000 1
DXI var_5 C34 C30 C28 C27 180.000 20.000 3
DXI var_6 C30 C28 O11 HO11 179.700 20.000 1
DXI var_7 C30 C28 C27 C26 60.000 20.000 3
DXI var_8 C28 C27 O10 HO10 -179.568 20.000 1
DXI var_9 C28 C27 C26 C23 -60.000 20.000 3
DXI var_10 C27 C26 O9 HO9 179.663 20.000 1
DXI var_11 C27 C26 C23 O2 180.000 20.000 3
DXI var_12 C26 C23 O2 C17 175.020 20.000 1
DXI var_13 C23 O2 C17 C18 -89.985 20.000 1
DXI var_14 O2 C17 C20 C31 -60.000 20.000 3
DXI var_15 C17 C20 C31 O13 -175.038 20.000 3
DXI var_16 C20 C31 O13 HO13 -179.973 20.000 1
DXI var_17 O2 C17 C18 C19 -60.000 20.000 3
DXI var_18 C17 C18 O6 HO6 179.948 20.000 1
DXI var_19 C17 C18 C19 C21 -60.000 20.000 3
DXI var_20 C18 C19 O7 HO7 179.977 20.000 1
DXI var_21 C18 C19 C21 O3 180.000 20.000 3
DXI var_22 C19 C21 O1 C20 -60.000 20.000 1
DXI var_23 C21 O1 C20 C17 60.000 20.000 1
DXI var_24 C19 C21 O3 C22 175.047 20.000 1
DXI var_25 C21 O3 C22 C24 90.000 20.000 1
DXI var_26 O3 C22 C25 C33 60.000 20.000 3
DXI var_27 C22 C25 C33 O15 -175.044 20.000 3
DXI var_28 C25 C33 O15 HO15 -179.991 20.000 1
DXI var_29 O3 C22 C24 C29 180.000 20.000 3
DXI var_30 C22 C24 O8 HO8 179.971 20.000 1
DXI var_31 C22 C24 C29 C32 -60.000 20.000 3
DXI var_32 C24 C29 O12 HO12 179.983 20.000 1
DXI var_33 C24 C29 C32 O14 -60.000 20.000 3
DXI var_34 C29 C32 O5 C25 -60.000 20.000 1
DXI var_35 C32 O5 C25 C22 60.000 20.000 1
DXI var_36 C29 C32 O14 HO14 179.974 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
DXI chir_01 C17 O2 C18 C20 positiv
DXI chir_02 C18 O6 C17 C19 negativ
DXI chir_03 C19 O7 C18 C21 positiv
DXI chir_04 C20 O1 C17 C31 negativ
DXI chir_05 C21 O1 O3 C19 negativ
DXI chir_06 C22 O3 C24 C25 negativ
DXI chir_07 C23 O2 O4 C26 positiv
DXI chir_08 C24 O8 C22 C29 negativ
DXI chir_09 C25 O5 C22 C33 negativ
DXI chir_10 C26 O9 C23 C27 negativ
DXI chir_11 C27 O10 C26 C28 positiv
DXI chir_12 C28 O11 C27 C30 negativ
DXI chir_13 C29 O12 C24 C32 positiv
DXI chir_14 C30 O4 C28 C34 negativ
DXI chir_15 C32 O5 O14 C29 positiv
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