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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
GU1 GU1 '2,3-DI-O-METHYL-BETA-D-GLUCOPYRANURO' pyranose 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GU1
#
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
GU1 C1 C CH1 0.000 0.000 0.000 0.000
GU1 H1 H H 0.000 0.230 -0.992 0.413
GU1 O1 O OH1 0.000 0.934 0.955 0.508
GU1 HO1 H H 0.000 1.830 0.697 0.251
GU1 O5 O O2 0.000 0.091 -0.045 -1.425
GU1 C5 C CH1 0.000 -0.787 -0.992 -2.037
GU1 H5 H H 0.000 -0.568 -1.997 -1.651
GU1 C6 C C 0.000 -0.586 -0.972 -3.530
GU1 O38 O OC -0.500 -1.191 -1.794 -4.253
GU1 O37 O OC -0.500 0.185 -0.133 -4.047
GU1 C4 C CH1 0.000 -2.237 -0.625 -1.711
GU1 H4 H H 0.000 -2.469 0.363 -2.132
GU1 O4 O OH1 0.000 -3.114 -1.603 -2.273
GU1 HO4 H H 0.000 -2.998 -1.625 -3.233
GU1 C3 C CH1 0.000 -2.417 -0.589 -0.191
GU1 H3 H H 0.000 -2.235 -1.589 0.225
GU1 O3 O O2 0.000 -3.750 -0.176 0.122
GU1 C8 C CH3 0.000 -4.679 -1.255 0.244
GU1 H83 H H 0.000 -4.365 -1.907 1.017
GU1 H82 H H 0.000 -5.639 -0.870 0.477
GU1 H81 H H 0.000 -4.725 -1.787 -0.670
GU1 C2 C CH1 0.000 -1.418 0.407 0.408
GU1 H2 H H 0.000 -1.634 1.416 0.031
GU1 O2 O O2 0.000 -1.528 0.395 1.832
GU1 C7 C CH3 0.000 -1.203 1.643 2.449
GU1 H73 H H 0.000 -0.204 1.904 2.216
GU1 H72 H H 0.000 -1.857 2.395 2.091
GU1 H71 H H 0.000 -1.308 1.555 3.500
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
GU1 C1 n/a O5 START
GU1 H1 C1 . .
GU1 O1 C1 HO1 .
GU1 HO1 O1 . .
GU1 O5 C1 . END
GU1 C5 O5 C4 .
GU1 H5 C5 . .
GU1 C6 C5 O37 .
GU1 O38 C6 . .
GU1 O37 C6 . .
GU1 C4 C5 C3 .
GU1 H4 C4 . .
GU1 O4 C4 HO4 .
GU1 HO4 O4 . .
GU1 C3 C4 C2 .
GU1 H3 C3 . .
GU1 O3 C3 C8 .
GU1 C8 O3 H81 .
GU1 H83 C8 . .
GU1 H82 C8 . .
GU1 H81 C8 . .
GU1 C2 C3 O2 .
GU1 H2 C2 . .
GU1 O2 C2 C7 .
GU1 C7 O2 H71 .
GU1 H73 C7 . .
GU1 H72 C7 . .
GU1 H71 C7 . .
GU1 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
GU1 O1 C1 single 1.432 0.020
GU1 HO1 O1 single 0.967 0.020
GU1 C1 C2 single 1.524 0.020
GU1 O5 C1 single 1.426 0.020
GU1 H1 C1 single 1.099 0.020
GU1 O2 C2 single 1.426 0.020
GU1 C2 C3 single 1.524 0.020
GU1 H2 C2 single 1.099 0.020
GU1 C7 O2 single 1.426 0.020
GU1 H71 C7 single 1.059 0.020
GU1 H72 C7 single 1.059 0.020
GU1 H73 C7 single 1.059 0.020
GU1 O3 C3 single 1.426 0.020
GU1 C3 C4 single 1.524 0.020
GU1 H3 C3 single 1.099 0.020
GU1 C8 O3 single 1.426 0.020
GU1 H81 C8 single 1.059 0.020
GU1 H82 C8 single 1.059 0.020
GU1 H83 C8 single 1.059 0.020
GU1 C5 O5 single 1.426 0.020
GU1 C6 C5 single 1.500 0.020
GU1 C4 C5 single 1.524 0.020
GU1 H5 C5 single 1.099 0.020
GU1 O38 C6 deloc 1.250 0.020
GU1 O37 C6 deloc 1.250 0.020
GU1 O4 C4 single 1.432 0.020
GU1 H4 C4 single 1.099 0.020
GU1 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
GU1 H1 C1 O1 109.470 3.000
GU1 H1 C1 O5 109.470 3.000
GU1 O1 C1 O5 109.470 3.000
GU1 H1 C1 C2 108.340 3.000
GU1 O1 C1 C2 109.470 3.000
GU1 O5 C1 C2 109.470 3.000
GU1 C1 O1 HO1 109.470 3.000
GU1 C1 O5 C5 111.800 3.000
GU1 O5 C5 H5 109.470 3.000
GU1 O5 C5 C6 109.470 3.000
GU1 O5 C5 C4 109.470 3.000
GU1 H5 C5 C6 108.810 3.000
GU1 H5 C5 C4 108.340 3.000
GU1 C6 C5 C4 109.470 3.000
GU1 C5 C6 O38 118.500 3.000
GU1 C5 C6 O37 118.500 3.000
GU1 O38 C6 O37 123.000 3.000
GU1 C5 C4 H4 108.340 3.000
GU1 C5 C4 O4 109.470 3.000
GU1 C5 C4 C3 111.000 3.000
GU1 H4 C4 O4 109.470 3.000
GU1 H4 C4 C3 108.340 3.000
GU1 O4 C4 C3 109.470 3.000
GU1 C4 O4 HO4 109.470 3.000
GU1 C4 C3 H3 108.340 3.000
GU1 C4 C3 O3 109.470 3.000
GU1 C4 C3 C2 111.000 3.000
GU1 H3 C3 O3 109.470 3.000
GU1 H3 C3 C2 108.340 3.000
GU1 O3 C3 C2 109.470 3.000
GU1 C3 O3 C8 111.800 3.000
GU1 O3 C8 H83 109.470 3.000
GU1 O3 C8 H82 109.470 3.000
GU1 O3 C8 H81 109.470 3.000
GU1 H83 C8 H82 109.470 3.000
GU1 H83 C8 H81 109.470 3.000
GU1 H82 C8 H81 109.470 3.000
GU1 C3 C2 H2 108.340 3.000
GU1 C3 C2 O2 109.470 3.000
GU1 C3 C2 C1 111.000 3.000
GU1 H2 C2 O2 109.470 3.000
GU1 H2 C2 C1 108.340 3.000
GU1 O2 C2 C1 109.470 3.000
GU1 C2 O2 C7 111.800 3.000
GU1 O2 C7 H73 109.470 3.000
GU1 O2 C7 H72 109.470 3.000
GU1 O2 C7 H71 109.470 3.000
GU1 H73 C7 H72 109.470 3.000
GU1 H73 C7 H71 109.470 3.000
GU1 H72 C7 H71 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
GU1 var_1 O5 C1 O1 HO1 -60.054 20.000 1
GU1 var_2 C1 O5 C5 C4 60.000 20.000 1
GU1 var_3 O5 C5 C6 O37 -5.047 20.000 3
GU1 var_4 O5 C5 C4 C3 -60.000 20.000 3
GU1 var_5 C5 C4 O4 HO4 -60.253 20.000 1
GU1 var_6 C5 C4 C3 C2 60.000 20.000 3
GU1 var_7 C4 C3 O3 C8 90.513 20.000 1
GU1 var_8 C3 O3 C8 H81 -60.045 20.000 1
GU1 var_9 C4 C3 C2 O2 180.000 20.000 3
GU1 var_10 C3 C2 C1 O5 60.000 20.000 3
GU1 var_11 C3 C2 O2 C7 -150.325 20.000 1
GU1 var_12 C2 O2 C7 H71 179.974 20.000 1
GU1 var_1 C5 O5 C1 C2 0.000 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
GU1 chir_01 C1 O1 C2 O5 negativ
GU1 chir_02 C2 C1 O2 C3 positiv
GU1 chir_03 C3 C2 O3 C4 negativ
GU1 chir_04 C5 O5 C6 C4 positiv
GU1 chir_05 C4 C3 C5 O4 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
GU1 plan-1 C6 0.020
GU1 plan-1 C5 0.000
GU1 plan-1 O38 0.000
GU1 plan-1 O37 0.000
# ------------------------------------------------------
|
