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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
RUG RUG '1-beta-D-glucopyranosyl-4-(hydroxyme' non-polymer 33 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RUG
#
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
RUG O9 O OH1 0.000 0.000 0.000 0.000
RUG HO9 H H 0.000 0.961 -0.002 -0.105
RUG C9 C CH2 0.000 -0.618 0.119 -1.282
RUG H9 H H 0.000 -0.322 -0.724 -1.909
RUG H9A H H 0.000 -0.300 1.051 -1.754
RUG C8 C CR5 0.000 -2.117 0.124 -1.118
RUG C7 C CR15 0.000 -2.804 0.029 0.043
RUG H7 H H 0.000 -2.389 -0.065 1.039
RUG N3 N NRD5 0.000 -3.029 0.217 -2.093
RUG N2 N NRD5 0.000 -4.203 0.184 -1.570
RUG N1 N NR5 0.000 -4.115 0.076 -0.290
RUG C1 C CH1 0.000 -5.242 0.007 0.645
RUG H1 H H 0.000 -4.862 0.006 1.676
RUG C2 C CH1 0.000 -6.152 1.219 0.436
RUG H2 H H 0.000 -6.499 1.244 -0.606
RUG O2 O OH1 0.000 -5.428 2.417 0.727
RUG HO2 H H 0.000 -6.005 3.182 0.595
RUG O5 O O2 0.000 -5.984 -1.191 0.409
RUG C5 C CH1 0.000 -7.095 -1.371 1.289
RUG H5 H H 0.000 -6.741 -1.389 2.329
RUG C6 C CH2 0.000 -7.795 -2.692 0.964
RUG H6 H H 0.000 -8.069 -2.708 -0.093
RUG H6A H H 0.000 -8.697 -2.786 1.573
RUG O6 O OH1 0.000 -6.912 -3.780 1.246
RUG HO6 H H 0.000 -7.355 -4.615 1.040
RUG C4 C CH1 0.000 -8.082 -0.214 1.106
RUG H4 H H 0.000 -8.468 -0.219 0.078
RUG O4 O OH1 0.000 -9.165 -0.360 2.026
RUG HO4 H H 0.000 -9.784 0.373 1.913
RUG C3 C CH1 0.000 -7.358 1.109 1.375
RUG H3 H H 0.000 -7.016 1.137 2.419
RUG O3 O OH1 0.000 -8.251 2.199 1.135
RUG HO3 H H 0.000 -7.791 3.034 1.299
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
RUG O9 n/a C9 START
RUG HO9 O9 . .
RUG C9 O9 C8 .
RUG H9 C9 . .
RUG H9A C9 . .
RUG C8 C9 N3 .
RUG C7 C8 H7 .
RUG H7 C7 . .
RUG N3 C8 N2 .
RUG N2 N3 N1 .
RUG N1 N2 C1 .
RUG C1 N1 O5 .
RUG H1 C1 . .
RUG C2 C1 O2 .
RUG H2 C2 . .
RUG O2 C2 HO2 .
RUG HO2 O2 . .
RUG O5 C1 C5 .
RUG C5 O5 C4 .
RUG H5 C5 . .
RUG C6 C5 O6 .
RUG H6 C6 . .
RUG H6A C6 . .
RUG O6 C6 HO6 .
RUG HO6 O6 . .
RUG C4 C5 C3 .
RUG H4 C4 . .
RUG O4 C4 HO4 .
RUG HO4 O4 . .
RUG C3 C4 O3 .
RUG H3 C3 . .
RUG O3 C3 HO3 .
RUG HO3 O3 . END
RUG C2 C3 . ADD
RUG N1 C7 . 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
RUG O2 C2 single 1.432 0.020
RUG HO2 O2 single 0.967 0.020
RUG C2 C3 single 1.524 0.020
RUG C2 C1 single 1.524 0.020
RUG H2 C2 single 1.099 0.020
RUG O3 C3 single 1.432 0.020
RUG C3 C4 single 1.524 0.020
RUG H3 C3 single 1.099 0.020
RUG HO3 O3 single 0.967 0.020
RUG O4 C4 single 1.432 0.020
RUG C4 C5 single 1.524 0.020
RUG H4 C4 single 1.099 0.020
RUG HO4 O4 single 0.967 0.020
RUG C6 C5 single 1.524 0.020
RUG C5 O5 single 1.426 0.020
RUG H5 C5 single 1.099 0.020
RUG O6 C6 single 1.432 0.020
RUG H6 C6 single 1.092 0.020
RUG H6A C6 single 1.092 0.020
RUG HO6 O6 single 0.967 0.020
RUG O5 C1 single 1.426 0.020
RUG C1 N1 single 1.485 0.020
RUG H1 C1 single 1.099 0.020
RUG N1 C7 single 1.337 0.020
RUG N1 N2 single 1.402 0.020
RUG C7 C8 double 1.387 0.020
RUG H7 C7 single 1.083 0.020
RUG N2 N3 double 1.404 0.020
RUG N3 C8 single 1.350 0.020
RUG C8 C9 single 1.510 0.020
RUG C9 O9 single 1.432 0.020
RUG H9 C9 single 1.092 0.020
RUG H9A C9 single 1.092 0.020
RUG HO9 O9 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
RUG HO9 O9 C9 109.470 3.000
RUG O9 C9 H9 109.470 3.000
RUG O9 C9 H9A 109.470 3.000
RUG O9 C9 C8 109.500 3.000
RUG H9 C9 H9A 107.900 3.000
RUG H9 C9 C8 109.470 3.000
RUG H9A C9 C8 109.470 3.000
RUG C9 C8 C7 126.000 3.000
RUG C9 C8 N3 126.000 3.000
RUG C7 C8 N3 108.000 3.000
RUG C8 C7 H7 126.000 3.000
RUG C8 C7 N1 108.000 3.000
RUG H7 C7 N1 126.000 3.000
RUG C8 N3 N2 108.000 3.000
RUG N3 N2 N1 108.000 3.000
RUG N2 N1 C1 108.000 3.000
RUG N2 N1 C7 108.000 3.000
RUG C1 N1 C7 126.000 3.000
RUG N1 C1 H1 109.470 3.000
RUG N1 C1 C2 109.470 3.000
RUG N1 C1 O5 109.470 3.000
RUG H1 C1 C2 108.340 3.000
RUG H1 C1 O5 109.470 3.000
RUG C2 C1 O5 109.470 3.000
RUG C1 C2 H2 108.340 3.000
RUG C1 C2 O2 109.470 3.000
RUG C1 C2 C3 111.000 3.000
RUG H2 C2 O2 109.470 3.000
RUG H2 C2 C3 108.340 3.000
RUG O2 C2 C3 109.470 3.000
RUG C2 O2 HO2 109.470 3.000
RUG C1 O5 C5 111.800 3.000
RUG O5 C5 H5 109.470 3.000
RUG O5 C5 C6 109.470 3.000
RUG O5 C5 C4 109.470 3.000
RUG H5 C5 C6 108.340 3.000
RUG H5 C5 C4 108.340 3.000
RUG C6 C5 C4 111.000 3.000
RUG C5 C6 H6 109.470 3.000
RUG C5 C6 H6A 109.470 3.000
RUG C5 C6 O6 109.470 3.000
RUG H6 C6 H6A 107.900 3.000
RUG H6 C6 O6 109.470 3.000
RUG H6A C6 O6 109.470 3.000
RUG C6 O6 HO6 109.470 3.000
RUG C5 C4 H4 108.340 3.000
RUG C5 C4 O4 109.470 3.000
RUG C5 C4 C3 111.000 3.000
RUG H4 C4 O4 109.470 3.000
RUG H4 C4 C3 108.340 3.000
RUG O4 C4 C3 109.470 3.000
RUG C4 O4 HO4 109.470 3.000
RUG C4 C3 H3 108.340 3.000
RUG C4 C3 O3 109.470 3.000
RUG C4 C3 C2 111.000 3.000
RUG H3 C3 O3 109.470 3.000
RUG H3 C3 C2 108.340 3.000
RUG O3 C3 C2 109.470 3.000
RUG C3 O3 HO3 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
RUG var_1 HO9 O9 C9 C8 -179.980 20.000 1
RUG var_2 O9 C9 C8 N3 -179.819 20.000 2
RUG CONST_1 C9 C8 C7 N1 180.000 0.000 0
RUG CONST_2 C9 C8 N3 N2 180.000 0.000 0
RUG CONST_3 C8 N3 N2 N1 0.000 0.000 0
RUG CONST_4 N3 N2 N1 C1 180.000 0.000 0
RUG CONST_5 N2 N1 C7 C8 0.000 0.000 0
RUG var_3 N2 N1 C1 O5 64.848 20.000 1
RUG var_4 N1 C1 C2 O2 -60.000 20.000 3
RUG var_5 C1 C2 C3 C4 -60.000 20.000 3
RUG var_6 C1 C2 O2 HO2 -179.987 20.000 1
RUG var_7 N1 C1 O5 C5 180.000 20.000 1
RUG var_8 C1 O5 C5 C4 60.000 20.000 1
RUG var_9 O5 C5 C6 O6 65.125 20.000 3
RUG var_10 C5 C6 O6 HO6 -179.978 20.000 1
RUG var_11 O5 C5 C4 C3 -60.000 20.000 3
RUG var_12 C5 C4 O4 HO4 179.686 20.000 1
RUG var_13 C5 C4 C3 O3 180.000 20.000 3
RUG var_14 C4 C3 O3 HO3 -179.601 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
RUG chir_01 C2 O2 C3 C1 positiv
RUG chir_02 C3 C2 O3 C4 negativ
RUG chir_03 C4 C3 O4 C5 positiv
RUG chir_04 C5 C4 C6 O5 negativ
RUG chir_05 C1 C2 O5 N1 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
RUG plan-1 N1 0.020
RUG plan-1 C1 0.020
RUG plan-1 C7 0.020
RUG plan-1 N2 0.020
RUG plan-1 N3 0.020
RUG plan-1 C8 0.020
RUG plan-1 H7 0.020
RUG plan-1 C9 0.020
# ------------------------------------------------------
|
