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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
GFG GFG '"ALPHA-D-GLUCOPYRANOSYL-(1->3)-ALPHA' pyranose 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GFG
#
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
GFG C1 C CH1 0.000 0.000 0.000 0.000
GFG H1 H H 0.000 -1.061 -0.249 0.141
GFG O1 O O2 0.000 0.079 1.105 -0.899
GFG C22 C CT 0.000 -0.458 0.771 -2.177
GFG C12 C CH2 0.000 -0.233 1.932 -3.143
GFG H121 H H 0.000 -0.757 2.820 -2.783
GFG H122 H H 0.000 -0.607 1.667 -4.134
GFG O12 O OH1 0.000 1.157 2.199 -3.218
GFG HO12 H H 0.000 1.642 1.364 -3.235
GFG O52 O O2 0.000 0.193 -0.395 -2.721
GFG C52 C CH1 0.000 -0.800 -1.386 -3.031
GFG H52 H H 0.000 -0.825 -2.137 -2.229
GFG C62 C CH2 0.000 -0.446 -2.065 -4.342
GFG H621 H H 0.000 -0.387 -1.322 -5.139
GFG H622 H H 0.000 -1.208 -2.807 -4.592
GFG O62 O OH1 0.000 0.810 -2.706 -4.198
GFG HO62 H H 0.000 1.514 -2.080 -4.410
GFG C42 C CH1 0.000 -2.129 -0.653 -3.073
GFG H42 H H 0.000 -2.277 -0.168 -4.048
GFG O42 O OH1 0.000 -3.214 -1.508 -2.767
GFG HO42 H H 0.000 -4.015 -0.980 -2.657
GFG C32 C CH1 0.000 -1.925 0.377 -1.987
GFG H32 H H 0.000 -2.060 -0.089 -1.001
GFG O13 O O2 0.000 -2.825 1.460 -2.134
GFG C13 C CH1 0.000 -3.639 1.620 -0.973
GFG H13 H H 0.000 -4.233 0.707 -0.821
GFG O53 O O2 0.000 -2.826 1.846 0.177
GFG C23 C CH1 0.000 -4.584 2.800 -1.204
GFG H23 H H 0.000 -5.249 2.562 -2.047
GFG O23 O OH1 0.000 -3.825 3.964 -1.531
GFG HO23 H H 0.000 -3.459 3.870 -2.421
GFG C33 C CH1 0.000 -5.438 3.078 0.036
GFG H33 H H 0.000 -5.944 4.046 -0.093
GFG O33 O OH1 0.000 -6.423 2.055 0.144
GFG HO33 H H 0.000 -6.373 1.654 1.022
GFG C43 C CH1 0.000 -4.591 3.130 1.313
GFG H43 H H 0.000 -5.255 3.079 2.188
GFG O43 O OH1 0.000 -3.898 4.382 1.324
GFG HO43 H H 0.000 -3.757 4.664 2.237
GFG C53 C CH1 0.000 -3.549 2.001 1.406
GFG H53 H H 0.000 -2.816 2.311 2.164
GFG C63 C CH2 0.000 -4.128 0.667 1.877
GFG H631 H H 0.000 -4.906 0.335 1.186
GFG H632 H H 0.000 -4.554 0.779 2.876
GFG O63 O OH1 0.000 -3.085 -0.289 1.911
GFG HO63 H H 0.000 -3.132 -0.839 1.118
GFG O5 O O2 0.000 0.662 -1.156 -0.519
GFG C5 C CH1 0.000 2.076 -0.976 -0.702
GFG H5 H H 0.000 2.239 -0.149 -1.407
GFG C4 C CH1 0.000 2.756 -0.633 0.629
GFG H4 H H 0.000 3.820 -0.422 0.452
GFG O4 O OH1 0.000 2.635 -1.752 1.512
GFG HO4 H H 0.000 1.700 -1.919 1.693
GFG C3 C CH1 0.000 2.093 0.594 1.263
GFG H3 H H 0.000 2.294 1.475 0.637
GFG O3 O OH1 0.000 2.623 0.815 2.567
GFG HO3 H H 0.000 2.121 0.298 3.210
GFG C2 C CH1 0.000 0.582 0.384 1.362
GFG H2 H H 0.000 0.382 -0.427 2.076
GFG O2 O OH1 0.000 -0.052 1.572 1.826
GFG HO2 H H 0.000 -0.889 1.343 2.251
GFG C6 C CH2 0.000 2.618 -2.262 -1.317
GFG H61 H H 0.000 2.104 -2.470 -2.258
GFG H62 H H 0.000 2.466 -3.096 -0.629
GFG O6 O OH1 0.000 4.004 -2.096 -1.562
GFG HO6 H H 0.000 4.437 -2.934 -1.326
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
GFG C1 n/a O5 START
GFG H1 C1 . .
GFG O1 C1 C22 .
GFG C22 O1 C32 .
GFG C12 C22 O12 .
GFG H121 C12 . .
GFG H122 C12 . .
GFG O12 C12 HO12 .
GFG HO12 O12 . .
GFG O52 C22 C52 .
GFG C52 O52 C42 .
GFG H52 C52 . .
GFG C62 C52 O62 .
GFG H621 C62 . .
GFG H622 C62 . .
GFG O62 C62 HO62 .
GFG HO62 O62 . .
GFG C42 C52 O42 .
GFG H42 C42 . .
GFG O42 C42 HO42 .
GFG HO42 O42 . .
GFG C32 C22 O13 .
GFG H32 C32 . .
GFG O13 C32 C13 .
GFG C13 O13 C23 .
GFG H13 C13 . .
GFG O53 C13 . .
GFG C23 C13 C33 .
GFG H23 C23 . .
GFG O23 C23 HO23 .
GFG HO23 O23 . .
GFG C33 C23 C43 .
GFG H33 C33 . .
GFG O33 C33 HO33 .
GFG HO33 O33 . .
GFG C43 C33 C53 .
GFG H43 C43 . .
GFG O43 C43 HO43 .
GFG HO43 O43 . .
GFG C53 C43 C63 .
GFG H53 C53 . .
GFG C63 C53 O63 .
GFG H631 C63 . .
GFG H632 C63 . .
GFG O63 C63 HO63 .
GFG HO63 O63 . .
GFG O5 C1 . END
GFG C5 O5 C6 .
GFG H5 C5 . .
GFG C4 C5 C3 .
GFG H4 C4 . .
GFG O4 C4 HO4 .
GFG HO4 O4 . .
GFG C3 C4 C2 .
GFG H3 C3 . .
GFG O3 C3 HO3 .
GFG HO3 O3 . .
GFG C2 C3 O2 .
GFG H2 C2 . .
GFG O2 C2 HO2 .
GFG HO2 O2 . .
GFG C6 C5 O6 .
GFG H61 C6 . .
GFG H62 C6 . .
GFG O6 C6 . .
GFG HO6 O6 . .
GFG C53 O53 . ADD
GFG C32 C42 . ADD
GFG 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
GFG O63 C63 single 1.432 0.020
GFG HO63 O63 single 0.967 0.020
GFG C63 C53 single 1.524 0.020
GFG H631 C63 single 1.092 0.020
GFG H632 C63 single 1.092 0.020
GFG C53 C43 single 1.524 0.020
GFG C53 O53 single 1.426 0.020
GFG H53 C53 single 1.099 0.020
GFG O53 C13 single 1.426 0.020
GFG O43 C43 single 1.432 0.020
GFG C43 C33 single 1.524 0.020
GFG H43 C43 single 1.099 0.020
GFG HO43 O43 single 0.967 0.020
GFG O33 C33 single 1.432 0.020
GFG C33 C23 single 1.524 0.020
GFG H33 C33 single 1.099 0.020
GFG HO33 O33 single 0.967 0.020
GFG C23 C13 single 1.524 0.020
GFG O23 C23 single 1.432 0.020
GFG H23 C23 single 1.099 0.020
GFG HO23 O23 single 0.967 0.020
GFG C13 O13 single 1.426 0.020
GFG H13 C13 single 1.099 0.020
GFG O13 C32 single 1.426 0.020
GFG C32 C22 single 1.524 0.020
GFG C32 C42 single 1.524 0.020
GFG H32 C32 single 1.099 0.020
GFG C42 C52 single 1.524 0.020
GFG O42 C42 single 1.432 0.020
GFG H42 C42 single 1.099 0.020
GFG HO42 O42 single 0.967 0.020
GFG C52 O52 single 1.426 0.020
GFG C62 C52 single 1.524 0.020
GFG H52 C52 single 1.099 0.020
GFG O52 C22 single 1.426 0.020
GFG O62 C62 single 1.432 0.020
GFG H621 C62 single 1.092 0.020
GFG H622 C62 single 1.092 0.020
GFG HO62 O62 single 0.967 0.020
GFG C22 O1 single 1.426 0.020
GFG C12 C22 single 1.524 0.020
GFG O12 C12 single 1.432 0.020
GFG H121 C12 single 1.092 0.020
GFG H122 C12 single 1.092 0.020
GFG HO12 O12 single 0.967 0.020
GFG O1 C1 single 1.426 0.020
GFG O5 C1 single 1.426 0.020
GFG C1 C2 single 1.524 0.020
GFG H1 C1 single 1.099 0.020
GFG C2 C3 single 1.524 0.020
GFG O2 C2 single 1.432 0.020
GFG H2 C2 single 1.099 0.020
GFG HO2 O2 single 0.967 0.020
GFG C3 C4 single 1.524 0.020
GFG O3 C3 single 1.432 0.020
GFG H3 C3 single 1.099 0.020
GFG HO3 O3 single 0.967 0.020
GFG O4 C4 single 1.432 0.020
GFG C4 C5 single 1.524 0.020
GFG H4 C4 single 1.099 0.020
GFG HO4 O4 single 0.967 0.020
GFG C6 C5 single 1.524 0.020
GFG C5 O5 single 1.426 0.020
GFG H5 C5 single 1.099 0.020
GFG O6 C6 single 1.432 0.020
GFG H61 C6 single 1.092 0.020
GFG H62 C6 single 1.092 0.020
GFG 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
GFG H1 C1 O1 109.470 3.000
GFG H1 C1 O5 109.470 3.000
GFG O1 C1 O5 109.470 3.000
GFG H1 C1 C2 108.340 3.000
GFG O1 C1 C2 109.470 3.000
GFG O5 C1 C2 109.470 3.000
GFG C1 O1 C22 111.800 3.000
GFG O1 C22 O52 109.500 3.000
GFG O1 C22 C12 109.470 3.000
GFG O1 C22 C32 109.470 3.000
GFG O52 C22 C12 109.470 3.000
GFG O52 C22 C32 109.470 3.000
GFG C12 C22 C32 111.000 3.000
GFG C22 O52 C52 111.800 3.000
GFG O52 C52 H52 109.470 3.000
GFG O52 C52 C62 109.470 3.000
GFG O52 C52 C42 109.470 3.000
GFG H52 C52 C62 108.340 3.000
GFG H52 C52 C42 108.340 3.000
GFG C62 C52 C42 111.000 3.000
GFG C52 C62 H621 109.470 3.000
GFG C52 C62 H622 109.470 3.000
GFG C52 C62 O62 109.470 3.000
GFG H621 C62 H622 107.900 3.000
GFG H621 C62 O62 109.470 3.000
GFG H622 C62 O62 109.470 3.000
GFG C62 O62 HO62 109.470 3.000
GFG C52 C42 H42 108.340 3.000
GFG C52 C42 O42 109.470 3.000
GFG C52 C42 C32 111.000 3.000
GFG H42 C42 O42 109.470 3.000
GFG H42 C42 C32 108.340 3.000
GFG O42 C42 C32 109.470 3.000
GFG C42 O42 HO42 109.470 3.000
GFG C22 C12 H121 109.470 3.000
GFG C22 C12 H122 109.470 3.000
GFG C22 C12 O12 109.470 3.000
GFG H121 C12 H122 107.900 3.000
GFG H121 C12 O12 109.470 3.000
GFG H122 C12 O12 109.470 3.000
GFG C12 O12 HO12 109.470 3.000
GFG C22 C32 H32 108.340 3.000
GFG C22 C32 O13 109.470 3.000
GFG C22 C32 C42 111.000 3.000
GFG H32 C32 O13 109.470 3.000
GFG H32 C32 C42 108.340 3.000
GFG O13 C32 C42 109.470 3.000
GFG C32 O13 C13 111.800 3.000
GFG O13 C13 H13 109.470 3.000
GFG O13 C13 O53 109.470 3.000
GFG O13 C13 C23 109.470 3.000
GFG H13 C13 O53 109.470 3.000
GFG H13 C13 C23 108.340 3.000
GFG O53 C13 C23 109.470 3.000
GFG C13 O53 C53 111.800 3.000
GFG C13 C23 H23 108.340 3.000
GFG C13 C23 O23 109.470 3.000
GFG C13 C23 C33 111.000 3.000
GFG H23 C23 O23 109.470 3.000
GFG H23 C23 C33 108.340 3.000
GFG O23 C23 C33 109.470 3.000
GFG C23 O23 HO23 109.470 3.000
GFG C23 C33 H33 108.340 3.000
GFG C23 C33 O33 109.470 3.000
GFG C23 C33 C43 111.000 3.000
GFG H33 C33 O33 109.470 3.000
GFG H33 C33 C43 108.340 3.000
GFG O33 C33 C43 109.470 3.000
GFG C33 O33 HO33 109.470 3.000
GFG C33 C43 H43 108.340 3.000
GFG C33 C43 O43 109.470 3.000
GFG C33 C43 C53 111.000 3.000
GFG H43 C43 O43 109.470 3.000
GFG H43 C43 C53 108.340 3.000
GFG O43 C43 C53 109.470 3.000
GFG C43 O43 HO43 109.470 3.000
GFG C43 C53 H53 108.340 3.000
GFG C43 C53 C63 111.000 3.000
GFG C43 C53 O53 109.470 3.000
GFG H53 C53 C63 108.340 3.000
GFG H53 C53 O53 109.470 3.000
GFG C63 C53 O53 109.470 3.000
GFG C53 C63 H631 109.470 3.000
GFG C53 C63 H632 109.470 3.000
GFG C53 C63 O63 109.470 3.000
GFG H631 C63 H632 107.900 3.000
GFG H631 C63 O63 109.470 3.000
GFG H632 C63 O63 109.470 3.000
GFG C63 O63 HO63 109.470 3.000
GFG C1 O5 C5 111.800 3.000
GFG O5 C5 H5 109.470 3.000
GFG O5 C5 C4 109.470 3.000
GFG O5 C5 C6 109.470 3.000
GFG H5 C5 C4 108.340 3.000
GFG H5 C5 C6 108.340 3.000
GFG C4 C5 C6 111.000 3.000
GFG C5 C4 H4 108.340 3.000
GFG C5 C4 O4 109.470 3.000
GFG C5 C4 C3 111.000 3.000
GFG H4 C4 O4 109.470 3.000
GFG H4 C4 C3 108.340 3.000
GFG O4 C4 C3 109.470 3.000
GFG C4 O4 HO4 109.470 3.000
GFG C4 C3 H3 108.340 3.000
GFG C4 C3 O3 109.470 3.000
GFG C4 C3 C2 111.000 3.000
GFG H3 C3 O3 109.470 3.000
GFG H3 C3 C2 108.340 3.000
GFG O3 C3 C2 109.470 3.000
GFG C3 O3 HO3 109.470 3.000
GFG C3 C2 H2 108.340 3.000
GFG C3 C2 O2 109.470 3.000
GFG C3 C2 C1 111.000 3.000
GFG H2 C2 O2 109.470 3.000
GFG H2 C2 C1 108.340 3.000
GFG O2 C2 C1 109.470 3.000
GFG C2 O2 HO2 109.470 3.000
GFG C5 C6 H61 109.470 3.000
GFG C5 C6 H62 109.470 3.000
GFG C5 C6 O6 109.470 3.000
GFG H61 C6 H62 107.900 3.000
GFG H61 C6 O6 109.470 3.000
GFG H62 C6 O6 109.470 3.000
GFG C6 O6 HO6 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
GFG var_1 O5 C1 O1 C22 56.714 20.000 1
GFG var_2 C1 O1 C22 C32 60.013 20.000 1
GFG var_3 O1 C22 O52 C52 120.000 20.000 1
GFG var_4 C22 O52 C52 C42 30.000 20.000 1
GFG var_5 O52 C52 C62 O62 61.231 20.000 3
GFG var_6 C52 C62 O62 HO62 -87.621 20.000 1
GFG var_7 O52 C52 C42 O42 -150.000 20.000 3
GFG var_8 C52 C42 O42 HO42 170.465 20.000 1
GFG var_9 O1 C22 C12 O12 57.976 20.000 1
GFG var_10 C22 C12 O12 HO12 40.653 20.000 1
GFG var_11 O1 C22 C32 O13 90.000 20.000 1
GFG var_12 C22 C32 C42 C52 30.000 20.000 3
GFG var_13 C22 C32 O13 C13 -123.685 20.000 1
GFG var_14 C32 O13 C13 C23 -179.875 20.000 1
GFG var_15 O13 C13 O53 C53 180.000 20.000 1
GFG var_16 O13 C13 C23 C33 180.000 20.000 3
GFG var_17 C13 C23 O23 HO23 71.554 20.000 1
GFG var_18 C13 C23 C33 C43 60.000 20.000 3
GFG var_19 C23 C33 O33 HO33 126.003 20.000 1
GFG var_20 C23 C33 C43 C53 -30.000 20.000 3
GFG var_21 C33 C43 O43 HO43 149.800 20.000 1
GFG var_22 C33 C43 C53 C63 -90.000 20.000 3
GFG var_23 C43 C53 O53 C13 -60.000 20.000 1
GFG var_24 C43 C53 C63 O63 179.512 20.000 3
GFG var_25 C53 C63 O63 HO63 -100.129 20.000 1
GFG var_26 C1 O5 C5 C6 180.000 20.000 1
GFG var_27 O5 C5 C4 C3 -60.000 20.000 3
GFG var_28 C5 C4 O4 HO4 -62.423 20.000 1
GFG var_29 C5 C4 C3 C2 60.000 20.000 3
GFG var_30 C4 C3 O3 HO3 -87.293 20.000 1
GFG var_31 C4 C3 C2 O2 180.000 20.000 3
GFG var_32 C3 C2 C1 O5 60.000 20.000 3
GFG var_33 C3 C2 O2 HO2 -155.098 20.000 1
GFG var_34 O5 C5 C6 O6 177.641 20.000 3
GFG 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
GFG chir_01 C53 C63 O53 C43 negativ
GFG chir_02 C43 C53 O43 C33 negativ
GFG chir_03 C33 C43 O33 C23 positiv
GFG chir_04 C23 C33 O23 C13 negativ
GFG chir_05 C13 O53 C23 O13 negativ
GFG chir_06 C32 O13 C42 C22 negativ
GFG chir_07 C42 C32 O42 C52 positiv
GFG chir_08 C52 C42 O52 C62 positiv
GFG chir_09 C22 C32 O52 C12 negativ
GFG chir_10 C1 O1 C2 O5 positiv
GFG chir_11 C2 C1 O2 C3 positiv
GFG chir_12 C3 C2 O3 C4 negativ
GFG chir_13 C4 C3 O4 C5 negativ
GFG chir_14 C5 C4 O5 C6 positiv
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