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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
LB2 LB2 '3-O-beta-D-glucopyranosyl-beta-D-glu' non-polymer 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LB2
#
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
LB2 O6E O OH1 0.000 0.000 0.000 0.000
LB2 HO6E H H 0.000 0.765 0.590 0.020
LB2 C6E C CH2 0.000 -0.010 -0.724 -1.232
LB2 H6E H H 0.000 0.907 -1.312 -1.316
LB2 H6EA H H 0.000 -0.067 -0.022 -2.066
LB2 C5E C CH1 0.000 -1.221 -1.658 -1.266
LB2 H5E H H 0.000 -1.210 -2.305 -0.378
LB2 C4E C CH1 0.000 -1.165 -2.523 -2.528
LB2 H4E H H 0.000 -1.134 -1.875 -3.416
LB2 O4E O OH1 0.000 0.006 -3.342 -2.493
LB2 HO4E H H 0.000 0.038 -3.891 -3.289
LB2 C3E C CH1 0.000 -2.411 -3.411 -2.586
LB2 H3E H H 0.000 -2.416 -4.095 -1.725
LB2 O3E O OH1 0.000 -2.402 -4.168 -3.798
LB2 HO3E H H 0.000 -3.193 -4.724 -3.835
LB2 C2E C CH1 0.000 -3.659 -2.525 -2.543
LB2 H2E H H 0.000 -3.679 -1.878 -3.431
LB2 O2E O OH1 0.000 -4.829 -3.346 -2.524
LB2 HO2E H H 0.000 -5.615 -2.785 -2.492
LB2 O5E O O2 0.000 -2.421 -0.882 -1.275
LB2 C1E C CH1 0.000 -3.619 -1.660 -1.281
LB2 H1E H H 0.000 -3.640 -2.307 -0.393
LB2 O3D O O2 0.000 -4.754 -0.790 -1.264
LB2 C3D C CH1 0.000 -4.873 -0.016 -0.068
LB2 H3D H H 0.000 -3.874 0.181 0.344
LB2 C2D C CH1 0.000 -5.710 -0.785 0.959
LB2 H2D H H 0.000 -6.692 -1.026 0.527
LB2 O2D O OH1 0.000 -5.036 -1.993 1.317
LB2 HO2D H H 0.000 -5.564 -2.475 1.968
LB2 C4D C CH1 0.000 -5.568 1.312 -0.386
LB2 H4D H H 0.000 -6.547 1.114 -0.845
LB2 O4D O OH1 0.000 -4.761 2.071 -1.288
LB2 HO4D H H 0.000 -5.200 2.910 -1.484
LB2 C5D C CH1 0.000 -5.763 2.099 0.913
LB2 H5D H H 0.000 -4.782 2.332 1.351
LB2 C6D C CH2 0.000 -6.510 3.401 0.613
LB2 H6D H H 0.000 -7.518 3.168 0.260
LB2 H6DA H H 0.000 -5.975 3.957 -0.159
LB2 O6D O OH1 0.000 -6.590 4.189 1.802
LB2 HO6D H H 0.000 -7.063 5.011 1.612
LB2 O5D O O2 0.000 -6.523 1.316 1.835
LB2 C1D C CH1 0.000 -5.900 0.084 2.205
LB2 H1D H H 0.000 -4.921 0.290 2.661
LB2 O1D O OH1 0.000 -6.726 -0.605 3.144
LB2 HO1D H H 0.000 -6.846 -0.055 3.931
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
LB2 O6E n/a C6E START
LB2 HO6E O6E . .
LB2 C6E O6E C5E .
LB2 H6E C6E . .
LB2 H6EA C6E . .
LB2 C5E C6E O5E .
LB2 H5E C5E . .
LB2 C4E C5E C3E .
LB2 H4E C4E . .
LB2 O4E C4E HO4E .
LB2 HO4E O4E . .
LB2 C3E C4E C2E .
LB2 H3E C3E . .
LB2 O3E C3E HO3E .
LB2 HO3E O3E . .
LB2 C2E C3E O2E .
LB2 H2E C2E . .
LB2 O2E C2E HO2E .
LB2 HO2E O2E . .
LB2 O5E C5E C1E .
LB2 C1E O5E O3D .
LB2 H1E C1E . .
LB2 O3D C1E C3D .
LB2 C3D O3D C4D .
LB2 H3D C3D . .
LB2 C2D C3D O2D .
LB2 H2D C2D . .
LB2 O2D C2D HO2D .
LB2 HO2D O2D . .
LB2 C4D C3D C5D .
LB2 H4D C4D . .
LB2 O4D C4D HO4D .
LB2 HO4D O4D . .
LB2 C5D C4D O5D .
LB2 H5D C5D . .
LB2 C6D C5D O6D .
LB2 H6D C6D . .
LB2 H6DA C6D . .
LB2 O6D C6D HO6D .
LB2 HO6D O6D . .
LB2 O5D C5D C1D .
LB2 C1D O5D O1D .
LB2 H1D C1D . .
LB2 O1D C1D HO1D .
LB2 HO1D O1D . END
LB2 C1D C2D . ADD
LB2 C1E C2E . 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
LB2 O1D C1D single 1.432 0.020
LB2 HO1D O1D single 0.967 0.020
LB2 C1D C2D single 1.524 0.020
LB2 C1D O5D single 1.426 0.020
LB2 H1D C1D single 1.099 0.020
LB2 C2D C3D single 1.524 0.020
LB2 O2D C2D single 1.432 0.020
LB2 H2D C2D single 1.099 0.020
LB2 HO2D O2D single 0.967 0.020
LB2 O5D C5D single 1.426 0.020
LB2 C5D C4D single 1.524 0.020
LB2 C6D C5D single 1.524 0.020
LB2 H5D C5D single 1.099 0.020
LB2 O6D C6D single 1.432 0.020
LB2 H6D C6D single 1.092 0.020
LB2 H6DA C6D single 1.092 0.020
LB2 HO6D O6D single 0.967 0.020
LB2 O4D C4D single 1.432 0.020
LB2 C4D C3D single 1.524 0.020
LB2 H4D C4D single 1.099 0.020
LB2 HO4D O4D single 0.967 0.020
LB2 C3D O3D single 1.426 0.020
LB2 H3D C3D single 1.099 0.020
LB2 O3D C1E single 1.426 0.020
LB2 C1E C2E single 1.524 0.020
LB2 C1E O5E single 1.426 0.020
LB2 H1E C1E single 1.099 0.020
LB2 C2E C3E single 1.524 0.020
LB2 O2E C2E single 1.432 0.020
LB2 H2E C2E single 1.099 0.020
LB2 HO2E O2E single 0.967 0.020
LB2 O3E C3E single 1.432 0.020
LB2 C3E C4E single 1.524 0.020
LB2 H3E C3E single 1.099 0.020
LB2 HO3E O3E single 0.967 0.020
LB2 O4E C4E single 1.432 0.020
LB2 C4E C5E single 1.524 0.020
LB2 H4E C4E single 1.099 0.020
LB2 HO4E O4E single 0.967 0.020
LB2 O5E C5E single 1.426 0.020
LB2 C5E C6E single 1.524 0.020
LB2 H5E C5E single 1.099 0.020
LB2 C6E O6E single 1.432 0.020
LB2 H6E C6E single 1.092 0.020
LB2 H6EA C6E single 1.092 0.020
LB2 HO6E O6E 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
LB2 HO6E O6E C6E 109.470 3.000
LB2 O6E C6E H6E 109.470 3.000
LB2 O6E C6E H6EA 109.470 3.000
LB2 O6E C6E C5E 109.470 3.000
LB2 H6E C6E H6EA 107.900 3.000
LB2 H6E C6E C5E 109.470 3.000
LB2 H6EA C6E C5E 109.470 3.000
LB2 C6E C5E H5E 108.340 3.000
LB2 C6E C5E C4E 111.000 3.000
LB2 C6E C5E O5E 109.470 3.000
LB2 H5E C5E C4E 108.340 3.000
LB2 H5E C5E O5E 109.470 3.000
LB2 C4E C5E O5E 109.470 3.000
LB2 C5E C4E H4E 108.340 3.000
LB2 C5E C4E O4E 109.470 3.000
LB2 C5E C4E C3E 111.000 3.000
LB2 H4E C4E O4E 109.470 3.000
LB2 H4E C4E C3E 108.340 3.000
LB2 O4E C4E C3E 109.470 3.000
LB2 C4E O4E HO4E 109.470 3.000
LB2 C4E C3E H3E 108.340 3.000
LB2 C4E C3E O3E 109.470 3.000
LB2 C4E C3E C2E 111.000 3.000
LB2 H3E C3E O3E 109.470 3.000
LB2 H3E C3E C2E 108.340 3.000
LB2 O3E C3E C2E 109.470 3.000
LB2 C3E O3E HO3E 109.470 3.000
LB2 C3E C2E H2E 108.340 3.000
LB2 C3E C2E O2E 109.470 3.000
LB2 C3E C2E C1E 111.000 3.000
LB2 H2E C2E O2E 109.470 3.000
LB2 H2E C2E C1E 108.340 3.000
LB2 O2E C2E C1E 109.470 3.000
LB2 C2E O2E HO2E 109.470 3.000
LB2 C5E O5E C1E 111.800 3.000
LB2 O5E C1E H1E 109.470 3.000
LB2 O5E C1E O3D 109.470 3.000
LB2 O5E C1E C2E 109.470 3.000
LB2 H1E C1E O3D 109.470 3.000
LB2 H1E C1E C2E 108.340 3.000
LB2 O3D C1E C2E 109.470 3.000
LB2 C1E O3D C3D 111.800 3.000
LB2 O3D C3D H3D 109.470 3.000
LB2 O3D C3D C2D 109.470 3.000
LB2 O3D C3D C4D 109.470 3.000
LB2 H3D C3D C2D 108.340 3.000
LB2 H3D C3D C4D 108.340 3.000
LB2 C2D C3D C4D 111.000 3.000
LB2 C3D C2D H2D 108.340 3.000
LB2 C3D C2D O2D 109.470 3.000
LB2 C3D C2D C1D 111.000 3.000
LB2 H2D C2D O2D 109.470 3.000
LB2 H2D C2D C1D 108.340 3.000
LB2 O2D C2D C1D 109.470 3.000
LB2 C2D O2D HO2D 109.470 3.000
LB2 C3D C4D H4D 108.340 3.000
LB2 C3D C4D O4D 109.470 3.000
LB2 C3D C4D C5D 111.000 3.000
LB2 H4D C4D O4D 109.470 3.000
LB2 H4D C4D C5D 108.340 3.000
LB2 O4D C4D C5D 109.470 3.000
LB2 C4D O4D HO4D 109.470 3.000
LB2 C4D C5D H5D 108.340 3.000
LB2 C4D C5D C6D 111.000 3.000
LB2 C4D C5D O5D 109.470 3.000
LB2 H5D C5D C6D 108.340 3.000
LB2 H5D C5D O5D 109.470 3.000
LB2 C6D C5D O5D 109.470 3.000
LB2 C5D C6D H6D 109.470 3.000
LB2 C5D C6D H6DA 109.470 3.000
LB2 C5D C6D O6D 109.470 3.000
LB2 H6D C6D H6DA 107.900 3.000
LB2 H6D C6D O6D 109.470 3.000
LB2 H6DA C6D O6D 109.470 3.000
LB2 C6D O6D HO6D 109.470 3.000
LB2 C5D O5D C1D 111.800 3.000
LB2 O5D C1D H1D 109.470 3.000
LB2 O5D C1D O1D 109.470 3.000
LB2 O5D C1D C2D 109.470 3.000
LB2 H1D C1D O1D 109.470 3.000
LB2 H1D C1D C2D 108.340 3.000
LB2 O1D C1D C2D 109.470 3.000
LB2 C1D O1D HO1D 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
LB2 var_1 HO6E O6E C6E C5E -179.952 20.000 1
LB2 var_2 O6E C6E C5E O5E 65.030 20.000 3
LB2 var_3 C6E C5E C4E C3E 180.000 20.000 3
LB2 var_4 C5E C4E O4E HO4E 179.727 20.000 1
LB2 var_5 C5E C4E C3E C2E 60.000 20.000 3
LB2 var_6 C4E C3E O3E HO3E -179.596 20.000 1
LB2 var_7 C4E C3E C2E O2E 180.000 20.000 3
LB2 var_8 C3E C2E O2E HO2E 179.682 20.000 1
LB2 var_9 C6E C5E O5E C1E 180.000 20.000 1
LB2 var_10 C5E O5E C1E O3D 180.000 20.000 1
LB2 var_11 O5E C1E C2E C3E 60.000 20.000 3
LB2 var_12 O5E C1E O3D C3D -64.987 20.000 1
LB2 var_13 C1E O3D C3D C4D 150.415 20.000 1
LB2 var_14 O3D C3D C2D O2D 60.000 20.000 3
LB2 var_15 C3D C2D O2D HO2D 179.758 20.000 1
LB2 var_16 O3D C3D C4D C5D 180.000 20.000 3
LB2 var_17 C3D C4D O4D HO4D -179.740 20.000 1
LB2 var_18 C3D C4D C5D O5D -60.000 20.000 3
LB2 var_19 C4D C5D C6D O6D -175.014 20.000 3
LB2 var_20 C5D C6D O6D HO6D -179.967 20.000 1
LB2 var_21 C4D C5D O5D C1D 60.000 20.000 1
LB2 var_22 C5D O5D C1D O1D 180.000 20.000 1
LB2 var_23 O5D C1D C2D C3D 60.000 20.000 3
LB2 var_24 O5D C1D O1D HO1D -60.015 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
LB2 chir_01 C1D O1D C2D O5D negativ
LB2 chir_02 C2D C1D O2D C3D positiv
LB2 chir_03 C5D O5D C6D C4D positiv
LB2 chir_04 C4D C5D O4D C3D negativ
LB2 chir_05 C3D C2D C4D O3D positiv
LB2 chir_06 C1E O3D C2E O5E negativ
LB2 chir_07 C2E C1E O2E C3E positiv
LB2 chir_08 C3E C2E O3E C4E negativ
LB2 chir_09 C4E C3E O4E C5E positiv
LB2 chir_10 C5E C4E O5E C6E positiv
# ------------------------------------------------------
|
