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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
NGR NGR '3-O-alpha-D-glucopyranosyl-alpha-D-g' non-polymer 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NGR
#
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
NGR O16 O OH1 0.000 0.000 0.000 0.000
NGR HO16 H H 0.000 0.775 0.577 0.016
NGR C16 C CH2 0.000 -1.179 0.782 0.201
NGR H16 H H 0.000 -1.261 1.526 -0.593
NGR H16A H H 0.000 -1.120 1.287 1.167
NGR C15 C CH1 0.000 -2.407 -0.131 0.176
NGR H15 H H 0.000 -2.416 -0.706 -0.761
NGR O15 O O2 0.000 -2.356 -1.029 1.286
NGR C11 C CH1 0.000 -3.449 -1.948 1.343
NGR H11 H H 0.000 -3.325 -2.613 2.210
NGR O11 O OH1 0.000 -3.480 -2.728 0.146
NGR HO11 H H 0.000 -2.651 -3.217 0.059
NGR C14 C CH1 0.000 -3.677 0.718 0.265
NGR H14 H H 0.000 -3.648 1.325 1.181
NGR O14 O OH1 0.000 -3.759 1.577 -0.874
NGR HO14 H H 0.000 -2.988 2.159 -0.894
NGR C13 C CH1 0.000 -4.898 -0.204 0.300
NGR H13 H H 0.000 -4.956 -0.774 -0.637
NGR C12 C CH1 0.000 -4.761 -1.171 1.480
NGR H12 H H 0.000 -4.755 -0.604 2.421
NGR O12 O OH1 0.000 -5.860 -2.086 1.480
NGR HO12 H H 0.000 -5.814 -2.644 2.268
NGR OA O O2 0.000 -6.084 0.577 0.459
NGR C1 C CH1 0.000 -6.710 0.941 -0.774
NGR H1 H H 0.000 -5.956 1.352 -1.460
NGR O5 O O2 0.000 -7.310 -0.215 -1.363
NGR C5 C CH1 0.000 -8.293 -0.846 -0.538
NGR H5 H H 0.000 -7.833 -1.149 0.413
NGR C6 C CH2 0.000 -8.844 -2.080 -1.254
NGR H6 H H 0.000 -9.204 -1.795 -2.245
NGR H6A H H 0.000 -9.670 -2.498 -0.674
NGR O6 O OH1 0.000 -7.809 -3.057 -1.385
NGR HO6 H H 0.000 -8.158 -3.837 -1.838
NGR C4 C CH1 0.000 -9.434 0.137 -0.262
NGR H4 H H 0.000 -9.921 0.408 -1.209
NGR O4 O OH1 0.000 -10.388 -0.472 0.609
NGR HO4 H H 0.000 -11.105 0.152 0.786
NGR C3 C CH1 0.000 -8.864 1.395 0.400
NGR H3 H H 0.000 -8.422 1.131 1.371
NGR O3 O OH1 0.000 -9.911 2.348 0.594
NGR HO3 H H 0.000 -9.549 3.144 1.006
NGR C2 C CH1 0.000 -7.787 1.995 -0.508
NGR H2 H H 0.000 -8.240 2.305 -1.460
NGR O2 O OH1 0.000 -7.198 3.128 0.133
NGR HO2 H H 0.000 -6.515 3.502 -0.440
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
NGR O16 n/a C16 START
NGR HO16 O16 . .
NGR C16 O16 C15 .
NGR H16 C16 . .
NGR H16A C16 . .
NGR C15 C16 C14 .
NGR H15 C15 . .
NGR O15 C15 C11 .
NGR C11 O15 O11 .
NGR H11 C11 . .
NGR O11 C11 HO11 .
NGR HO11 O11 . .
NGR C14 C15 C13 .
NGR H14 C14 . .
NGR O14 C14 HO14 .
NGR HO14 O14 . .
NGR C13 C14 OA .
NGR H13 C13 . .
NGR C12 C13 O12 .
NGR H12 C12 . .
NGR O12 C12 HO12 .
NGR HO12 O12 . .
NGR OA C13 C1 .
NGR C1 OA O5 .
NGR H1 C1 . .
NGR O5 C1 C5 .
NGR C5 O5 C4 .
NGR H5 C5 . .
NGR C6 C5 O6 .
NGR H6 C6 . .
NGR H6A C6 . .
NGR O6 C6 HO6 .
NGR HO6 O6 . .
NGR C4 C5 C3 .
NGR H4 C4 . .
NGR O4 C4 HO4 .
NGR HO4 O4 . .
NGR C3 C4 C2 .
NGR H3 C3 . .
NGR O3 C3 HO3 .
NGR HO3 O3 . .
NGR C2 C3 O2 .
NGR H2 C2 . .
NGR O2 C2 HO2 .
NGR HO2 O2 . END
NGR C1 C2 . ADD
NGR C11 C12 . 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
NGR O2 C2 single 1.432 0.020
NGR HO2 O2 single 0.967 0.020
NGR C1 OA single 1.426 0.020
NGR C1 C2 single 1.524 0.020
NGR O5 C1 single 1.426 0.020
NGR H1 C1 single 1.099 0.020
NGR OA C13 single 1.426 0.020
NGR C2 C3 single 1.524 0.020
NGR H2 C2 single 1.099 0.020
NGR O3 C3 single 1.432 0.020
NGR C3 C4 single 1.524 0.020
NGR H3 C3 single 1.099 0.020
NGR HO3 O3 single 0.967 0.020
NGR O4 C4 single 1.432 0.020
NGR C4 C5 single 1.524 0.020
NGR H4 C4 single 1.099 0.020
NGR HO4 O4 single 0.967 0.020
NGR C5 O5 single 1.426 0.020
NGR C6 C5 single 1.524 0.020
NGR H5 C5 single 1.099 0.020
NGR O6 C6 single 1.432 0.020
NGR H6 C6 single 1.092 0.020
NGR H6A C6 single 1.092 0.020
NGR HO6 O6 single 0.967 0.020
NGR O11 C11 single 1.432 0.020
NGR C11 C12 single 1.524 0.020
NGR C11 O15 single 1.426 0.020
NGR H11 C11 single 1.099 0.020
NGR HO11 O11 single 0.967 0.020
NGR O12 C12 single 1.432 0.020
NGR C12 C13 single 1.524 0.020
NGR H12 C12 single 1.099 0.020
NGR HO12 O12 single 0.967 0.020
NGR C13 C14 single 1.524 0.020
NGR H13 C13 single 1.099 0.020
NGR O14 C14 single 1.432 0.020
NGR C14 C15 single 1.524 0.020
NGR H14 C14 single 1.099 0.020
NGR HO14 O14 single 0.967 0.020
NGR O15 C15 single 1.426 0.020
NGR C15 C16 single 1.524 0.020
NGR H15 C15 single 1.099 0.020
NGR C16 O16 single 1.432 0.020
NGR H16 C16 single 1.092 0.020
NGR H16A C16 single 1.092 0.020
NGR HO16 O16 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
NGR HO16 O16 C16 109.470 3.000
NGR O16 C16 H16 109.470 3.000
NGR O16 C16 H16A 109.470 3.000
NGR O16 C16 C15 109.470 3.000
NGR H16 C16 H16A 107.900 3.000
NGR H16 C16 C15 109.470 3.000
NGR H16A C16 C15 109.470 3.000
NGR C16 C15 H15 108.340 3.000
NGR C16 C15 O15 109.470 3.000
NGR C16 C15 C14 111.000 3.000
NGR H15 C15 O15 109.470 3.000
NGR H15 C15 C14 108.340 3.000
NGR O15 C15 C14 109.470 3.000
NGR C15 O15 C11 111.800 3.000
NGR O15 C11 H11 109.470 3.000
NGR O15 C11 O11 109.470 3.000
NGR O15 C11 C12 109.470 3.000
NGR H11 C11 O11 109.470 3.000
NGR H11 C11 C12 108.340 3.000
NGR O11 C11 C12 109.470 3.000
NGR C11 O11 HO11 109.470 3.000
NGR C15 C14 H14 108.340 3.000
NGR C15 C14 O14 109.470 3.000
NGR C15 C14 C13 111.000 3.000
NGR H14 C14 O14 109.470 3.000
NGR H14 C14 C13 108.340 3.000
NGR O14 C14 C13 109.470 3.000
NGR C14 O14 HO14 109.470 3.000
NGR C14 C13 H13 108.340 3.000
NGR C14 C13 C12 111.000 3.000
NGR C14 C13 OA 109.470 3.000
NGR H13 C13 C12 108.340 3.000
NGR H13 C13 OA 109.470 3.000
NGR C12 C13 OA 109.470 3.000
NGR C13 C12 H12 108.340 3.000
NGR C13 C12 O12 109.470 3.000
NGR C13 C12 C11 111.000 3.000
NGR H12 C12 O12 109.470 3.000
NGR H12 C12 C11 108.340 3.000
NGR O12 C12 C11 109.470 3.000
NGR C12 O12 HO12 109.470 3.000
NGR C13 OA C1 111.800 3.000
NGR OA C1 H1 109.470 3.000
NGR OA C1 O5 109.470 3.000
NGR OA C1 C2 109.470 3.000
NGR H1 C1 O5 109.470 3.000
NGR H1 C1 C2 108.340 3.000
NGR O5 C1 C2 109.470 3.000
NGR C1 O5 C5 111.800 3.000
NGR O5 C5 H5 109.470 3.000
NGR O5 C5 C6 109.470 3.000
NGR O5 C5 C4 109.470 3.000
NGR H5 C5 C6 108.340 3.000
NGR H5 C5 C4 108.340 3.000
NGR C6 C5 C4 111.000 3.000
NGR C5 C6 H6 109.470 3.000
NGR C5 C6 H6A 109.470 3.000
NGR C5 C6 O6 109.470 3.000
NGR H6 C6 H6A 107.900 3.000
NGR H6 C6 O6 109.470 3.000
NGR H6A C6 O6 109.470 3.000
NGR C6 O6 HO6 109.470 3.000
NGR C5 C4 H4 108.340 3.000
NGR C5 C4 O4 109.470 3.000
NGR C5 C4 C3 111.000 3.000
NGR H4 C4 O4 109.470 3.000
NGR H4 C4 C3 108.340 3.000
NGR O4 C4 C3 109.470 3.000
NGR C4 O4 HO4 109.470 3.000
NGR C4 C3 H3 108.340 3.000
NGR C4 C3 O3 109.470 3.000
NGR C4 C3 C2 111.000 3.000
NGR H3 C3 O3 109.470 3.000
NGR H3 C3 C2 108.340 3.000
NGR O3 C3 C2 109.470 3.000
NGR C3 O3 HO3 109.470 3.000
NGR C3 C2 H2 108.340 3.000
NGR C3 C2 O2 109.470 3.000
NGR C3 C2 C1 111.000 3.000
NGR H2 C2 O2 109.470 3.000
NGR H2 C2 C1 108.340 3.000
NGR O2 C2 C1 109.470 3.000
NGR C2 O2 HO2 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
NGR var_1 HO16 O16 C16 C15 179.968 20.000 1
NGR var_2 O16 C16 C15 C14 -174.981 20.000 3
NGR var_3 C16 C15 O15 C11 180.000 20.000 1
NGR var_4 C15 O15 C11 O11 60.000 20.000 1
NGR var_5 O15 C11 C12 C13 60.000 20.000 3
NGR var_6 O15 C11 O11 HO11 59.979 20.000 1
NGR var_7 C16 C15 C14 C13 180.000 20.000 3
NGR var_8 C15 C14 O14 HO14 -60.317 20.000 1
NGR var_9 C15 C14 C13 OA 180.000 20.000 3
NGR var_10 C14 C13 C12 O12 180.000 20.000 3
NGR var_11 C13 C12 O12 HO12 -175.013 20.000 1
NGR var_12 C14 C13 OA C1 92.645 20.000 1
NGR var_13 C13 OA C1 O5 71.411 20.000 1
NGR var_14 OA C1 C2 C3 -60.000 20.000 3
NGR var_15 OA C1 O5 C5 60.000 20.000 1
NGR var_16 C1 O5 C5 C4 60.000 20.000 1
NGR var_17 O5 C5 C6 O6 66.122 20.000 3
NGR var_18 C5 C6 O6 HO6 -179.949 20.000 1
NGR var_19 O5 C5 C4 C3 -60.000 20.000 3
NGR var_20 C5 C4 O4 HO4 179.671 20.000 1
NGR var_21 C5 C4 C3 C2 60.000 20.000 3
NGR var_22 C4 C3 O3 HO3 -179.599 20.000 1
NGR var_23 C4 C3 C2 O2 180.000 20.000 3
NGR var_24 C3 C2 O2 HO2 179.707 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
NGR chir_01 C1 OA C2 O5 positiv
NGR chir_02 C2 O2 C1 C3 negativ
NGR chir_03 C3 C2 O3 C4 negativ
NGR chir_04 C4 C3 O4 C5 positiv
NGR chir_05 C5 C4 O5 C6 positiv
NGR chir_06 C11 O11 C12 O15 positiv
NGR chir_07 C12 C11 O12 C13 positiv
NGR chir_08 C13 OA C12 C14 positiv
NGR chir_09 C14 C13 O14 C15 positiv
NGR chir_10 C15 C14 O15 C16 positiv
# ------------------------------------------------------
|
