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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
AOG AOG '4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-T' pyranose 49 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AOG
#
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
AOG C1 C CH1 0.000 0.000 0.000 0.000
AOG H1 H H 0.000 0.171 -1.084 0.065
AOG O1 O O2 0.000 -1.370 0.246 -0.326
AOG "C1'" C CH2 0.000 -2.153 -0.330 0.720
AOG "H1'1" H H 0.000 -1.889 0.138 1.671
AOG "H1'2" H H 0.000 -1.953 -1.402 0.776
AOG "C2'" C CH2 0.000 -3.637 -0.100 0.430
AOG "H2'1" H H 0.000 -3.898 -0.568 -0.521
AOG "H2'2" H H 0.000 -3.834 0.972 0.373
AOG "C3'" C CH2 0.000 -4.477 -0.715 1.551
AOG "H3'1" H H 0.000 -4.214 -0.247 2.501
AOG "H3'2" H H 0.000 -4.277 -1.788 1.607
AOG "C4'" C CH2 0.000 -5.961 -0.486 1.261
AOG "H4'1" H H 0.000 -6.222 -0.954 0.309
AOG "H4'2" H H 0.000 -6.159 0.587 1.204
AOG "C5'" C CH2 0.000 -6.802 -1.102 2.381
AOG "H5'1" H H 0.000 -6.538 -0.635 3.332
AOG "H5'2" H H 0.000 -6.602 -2.175 2.437
AOG "C6'" C CH2 0.000 -8.286 -0.873 2.093
AOG "H6'1" H H 0.000 -8.547 -1.340 1.141
AOG "H6'2" H H 0.000 -8.483 0.200 2.036
AOG "C7'" C CH2 0.000 -9.126 -1.488 3.212
AOG "H7'1" H H 0.000 -8.863 -1.019 4.163
AOG "H7'2" H H 0.000 -8.926 -2.560 3.268
AOG "C8'" C CH3 0.000 -10.611 -1.260 2.922
AOG "H8'3" H H 0.000 -10.807 -0.219 2.866
AOG "H8'2" H H 0.000 -10.868 -1.715 2.000
AOG "H8'1" H H 0.000 -11.195 -1.685 3.698
AOG O5 O O2 0.000 0.304 0.603 1.254
AOG C5 C CH1 0.000 1.615 0.185 1.628
AOG H5 H H 0.000 1.676 -0.911 1.583
AOG C4 C CH1 0.000 2.645 0.790 0.672
AOG H4 H H 0.000 3.655 0.482 0.975
AOG O4 O OH1 0.000 2.550 2.215 0.707
AOG HO4 H H 0.000 2.723 2.527 1.606
AOG C3 C CH1 0.000 2.361 0.291 -0.749
AOG H3 H H 0.000 2.537 -0.793 -0.801
AOG N3 N NH2 0.000 3.243 0.980 -1.700
AOG HN32 H H 0.000 3.910 1.668 -1.372
AOG HN31 H H 0.000 3.190 0.771 -2.690
AOG C2 C CH1 0.000 0.897 0.591 -1.089
AOG H2 H H 0.000 0.746 1.678 -1.139
AOG O2 O OH1 0.000 0.569 0.004 -2.350
AOG HO2 H H 0.000 -0.354 0.195 -2.564
AOG C6 C CH2 0.000 1.912 0.652 3.054
AOG H61 H H 0.000 1.851 1.742 3.100
AOG H62 H H 0.000 2.916 0.333 3.340
AOG O6 O OH1 0.000 0.955 0.082 3.951
AOG HO6 H H 0.000 1.178 0.401 4.836
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
AOG C1 n/a O5 START
AOG H1 C1 . .
AOG O1 C1 "C1'" .
AOG "C1'" O1 "C2'" .
AOG "H1'1" "C1'" . .
AOG "H1'2" "C1'" . .
AOG "C2'" "C1'" "C3'" .
AOG "H2'1" "C2'" . .
AOG "H2'2" "C2'" . .
AOG "C3'" "C2'" "C4'" .
AOG "H3'1" "C3'" . .
AOG "H3'2" "C3'" . .
AOG "C4'" "C3'" "C5'" .
AOG "H4'1" "C4'" . .
AOG "H4'2" "C4'" . .
AOG "C5'" "C4'" "C6'" .
AOG "H5'1" "C5'" . .
AOG "H5'2" "C5'" . .
AOG "C6'" "C5'" "C7'" .
AOG "H6'1" "C6'" . .
AOG "H6'2" "C6'" . .
AOG "C7'" "C6'" "C8'" .
AOG "H7'1" "C7'" . .
AOG "H7'2" "C7'" . .
AOG "C8'" "C7'" "H8'1" .
AOG "H8'3" "C8'" . .
AOG "H8'2" "C8'" . .
AOG "H8'1" "C8'" . .
AOG O5 C1 . END
AOG C5 O5 C6 .
AOG H5 C5 . .
AOG C4 C5 C3 .
AOG H4 C4 . .
AOG O4 C4 HO4 .
AOG HO4 O4 . .
AOG C3 C4 C2 .
AOG H3 C3 . .
AOG N3 C3 HN31 .
AOG HN32 N3 . .
AOG HN31 N3 . .
AOG C2 C3 O2 .
AOG H2 C2 . .
AOG O2 C2 HO2 .
AOG HO2 O2 . .
AOG C6 C5 O6 .
AOG H61 C6 . .
AOG H62 C6 . .
AOG O6 C6 . .
AOG HO6 O6 . .
AOG 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
AOG O1 C1 single 1.426 0.020
AOG C1 C2 single 1.524 0.020
AOG O5 C1 single 1.426 0.020
AOG H1 C1 single 1.099 0.020
AOG "C1'" O1 single 1.426 0.020
AOG O2 C2 single 1.432 0.020
AOG C2 C3 single 1.524 0.020
AOG H2 C2 single 1.099 0.020
AOG HO2 O2 single 0.967 0.020
AOG C3 C4 single 1.524 0.020
AOG N3 C3 single 1.450 0.020
AOG H3 C3 single 1.099 0.020
AOG O4 C4 single 1.432 0.020
AOG C4 C5 single 1.524 0.020
AOG H4 C4 single 1.099 0.020
AOG HO4 O4 single 0.967 0.020
AOG C5 O5 single 1.426 0.020
AOG C6 C5 single 1.524 0.020
AOG H5 C5 single 1.099 0.020
AOG O6 C6 single 1.432 0.020
AOG H61 C6 single 1.092 0.020
AOG H62 C6 single 1.092 0.020
AOG HO6 O6 single 0.967 0.020
AOG HN31 N3 single 1.010 0.020
AOG HN32 N3 single 1.010 0.020
AOG "C2'" "C1'" single 1.524 0.020
AOG "H1'1" "C1'" single 1.092 0.020
AOG "H1'2" "C1'" single 1.092 0.020
AOG "C3'" "C2'" single 1.524 0.020
AOG "H2'1" "C2'" single 1.092 0.020
AOG "H2'2" "C2'" single 1.092 0.020
AOG "C4'" "C3'" single 1.524 0.020
AOG "H3'1" "C3'" single 1.092 0.020
AOG "H3'2" "C3'" single 1.092 0.020
AOG "C5'" "C4'" single 1.524 0.020
AOG "H4'1" "C4'" single 1.092 0.020
AOG "H4'2" "C4'" single 1.092 0.020
AOG "C6'" "C5'" single 1.524 0.020
AOG "H5'1" "C5'" single 1.092 0.020
AOG "H5'2" "C5'" single 1.092 0.020
AOG "C7'" "C6'" single 1.524 0.020
AOG "H6'1" "C6'" single 1.092 0.020
AOG "H6'2" "C6'" single 1.092 0.020
AOG "C8'" "C7'" single 1.513 0.020
AOG "H7'1" "C7'" single 1.092 0.020
AOG "H7'2" "C7'" single 1.092 0.020
AOG "H8'1" "C8'" single 1.059 0.020
AOG "H8'2" "C8'" single 1.059 0.020
AOG "H8'3" "C8'" single 1.059 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
AOG H1 C1 O1 109.470 3.000
AOG H1 C1 O5 109.470 3.000
AOG O1 C1 O5 109.470 3.000
AOG H1 C1 C2 108.340 3.000
AOG O1 C1 C2 109.470 3.000
AOG O5 C1 C2 109.470 3.000
AOG C1 O1 "C1'" 111.800 3.000
AOG O1 "C1'" "H1'1" 109.470 3.000
AOG O1 "C1'" "H1'2" 109.470 3.000
AOG O1 "C1'" "C2'" 109.470 3.000
AOG "H1'1" "C1'" "H1'2" 107.900 3.000
AOG "H1'1" "C1'" "C2'" 109.470 3.000
AOG "H1'2" "C1'" "C2'" 109.470 3.000
AOG "C1'" "C2'" "H2'1" 109.470 3.000
AOG "C1'" "C2'" "H2'2" 109.470 3.000
AOG "C1'" "C2'" "C3'" 111.000 3.000
AOG "H2'1" "C2'" "H2'2" 107.900 3.000
AOG "H2'1" "C2'" "C3'" 109.470 3.000
AOG "H2'2" "C2'" "C3'" 109.470 3.000
AOG "C2'" "C3'" "H3'1" 109.470 3.000
AOG "C2'" "C3'" "H3'2" 109.470 3.000
AOG "C2'" "C3'" "C4'" 111.000 3.000
AOG "H3'1" "C3'" "H3'2" 107.900 3.000
AOG "H3'1" "C3'" "C4'" 109.470 3.000
AOG "H3'2" "C3'" "C4'" 109.470 3.000
AOG "C3'" "C4'" "H4'1" 109.470 3.000
AOG "C3'" "C4'" "H4'2" 109.470 3.000
AOG "C3'" "C4'" "C5'" 111.000 3.000
AOG "H4'1" "C4'" "H4'2" 107.900 3.000
AOG "H4'1" "C4'" "C5'" 109.470 3.000
AOG "H4'2" "C4'" "C5'" 109.470 3.000
AOG "C4'" "C5'" "H5'1" 109.470 3.000
AOG "C4'" "C5'" "H5'2" 109.470 3.000
AOG "C4'" "C5'" "C6'" 111.000 3.000
AOG "H5'1" "C5'" "H5'2" 107.900 3.000
AOG "H5'1" "C5'" "C6'" 109.470 3.000
AOG "H5'2" "C5'" "C6'" 109.470 3.000
AOG "C5'" "C6'" "H6'1" 109.470 3.000
AOG "C5'" "C6'" "H6'2" 109.470 3.000
AOG "C5'" "C6'" "C7'" 111.000 3.000
AOG "H6'1" "C6'" "H6'2" 107.900 3.000
AOG "H6'1" "C6'" "C7'" 109.470 3.000
AOG "H6'2" "C6'" "C7'" 109.470 3.000
AOG "C6'" "C7'" "H7'1" 109.470 3.000
AOG "C6'" "C7'" "H7'2" 109.470 3.000
AOG "C6'" "C7'" "C8'" 111.000 3.000
AOG "H7'1" "C7'" "H7'2" 107.900 3.000
AOG "H7'1" "C7'" "C8'" 109.470 3.000
AOG "H7'2" "C7'" "C8'" 109.470 3.000
AOG "C7'" "C8'" "H8'3" 109.470 3.000
AOG "C7'" "C8'" "H8'2" 109.470 3.000
AOG "C7'" "C8'" "H8'1" 109.470 3.000
AOG "H8'3" "C8'" "H8'2" 109.470 3.000
AOG "H8'3" "C8'" "H8'1" 109.470 3.000
AOG "H8'2" "C8'" "H8'1" 109.470 3.000
AOG C1 O5 C5 111.800 3.000
AOG O5 C5 H5 109.470 3.000
AOG O5 C5 C4 109.470 3.000
AOG O5 C5 C6 109.470 3.000
AOG H5 C5 C4 108.340 3.000
AOG H5 C5 C6 108.340 3.000
AOG C4 C5 C6 111.000 3.000
AOG C5 C4 H4 108.340 3.000
AOG C5 C4 O4 109.470 3.000
AOG C5 C4 C3 111.000 3.000
AOG H4 C4 O4 109.470 3.000
AOG H4 C4 C3 108.340 3.000
AOG O4 C4 C3 109.470 3.000
AOG C4 O4 HO4 109.470 3.000
AOG C4 C3 H3 108.340 3.000
AOG C4 C3 N3 109.470 3.000
AOG C4 C3 C2 111.000 3.000
AOG H3 C3 N3 109.470 3.000
AOG H3 C3 C2 108.340 3.000
AOG N3 C3 C2 109.470 3.000
AOG C3 N3 HN32 120.000 3.000
AOG C3 N3 HN31 120.000 3.000
AOG HN32 N3 HN31 120.000 3.000
AOG C3 C2 H2 108.340 3.000
AOG C3 C2 O2 109.470 3.000
AOG C3 C2 C1 111.000 3.000
AOG H2 C2 O2 109.470 3.000
AOG H2 C2 C1 108.340 3.000
AOG O2 C2 C1 109.470 3.000
AOG C2 O2 HO2 109.470 3.000
AOG C5 C6 H61 109.470 3.000
AOG C5 C6 H62 109.470 3.000
AOG C5 C6 O6 109.470 3.000
AOG H61 C6 H62 107.900 3.000
AOG H61 C6 O6 109.470 3.000
AOG H62 C6 O6 109.470 3.000
AOG 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
AOG var_1 O5 C1 O1 "C1'" -59.827 20.000 1
AOG var_2 C1 O1 "C1'" "C2'" 179.992 20.000 1
AOG var_3 O1 "C1'" "C2'" "C3'" -179.972 20.000 3
AOG var_4 "C1'" "C2'" "C3'" "C4'" 180.000 20.000 3
AOG var_5 "C2'" "C3'" "C4'" "C5'" 179.963 20.000 3
AOG var_6 "C3'" "C4'" "C5'" "C6'" 179.979 20.000 3
AOG var_7 "C4'" "C5'" "C6'" "C7'" -179.984 20.000 3
AOG var_8 "C5'" "C6'" "C7'" "C8'" -179.945 20.000 3
AOG var_9 "C6'" "C7'" "C8'" "H8'1" -179.953 20.000 3
AOG var_10 C1 O5 C5 C6 180.000 20.000 1
AOG var_11 O5 C5 C4 C3 -60.000 20.000 3
AOG var_12 C5 C4 O4 HO4 60.049 20.000 1
AOG var_13 C5 C4 C3 C2 60.000 20.000 3
AOG var_14 C4 C3 N3 HN31 -179.965 20.000 1
AOG var_15 C4 C3 C2 O2 180.000 20.000 3
AOG var_16 C3 C2 C1 O5 60.000 20.000 3
AOG var_17 C3 C2 O2 HO2 -179.919 20.000 1
AOG var_18 O5 C5 C6 O6 59.956 20.000 3
AOG 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
AOG chir_01 C1 O1 C2 O5 negativ
AOG chir_02 C2 C1 O2 C3 positiv
AOG chir_03 C3 C2 C4 N3 positiv
AOG chir_04 C4 C3 O4 C5 negativ
AOG chir_05 C5 C4 O5 C6 positiv
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
AOG plan-1 N3 0.020
AOG plan-1 C3 0.000
AOG plan-1 HN31 0.000
AOG plan-1 HN32 0.000
# ------------------------------------------------------
|
