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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
ARB ARB 'BETA-L-ARABINOSE ' pyranose 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARB
#
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
ARB C1 C CH1 0.000 0.000 0.000 0.000
ARB H1 H H 0.000 0.653 0.645 0.604
ARB O1 O OH1 0.000 0.141 -1.355 0.431
ARB HO1 H H 0.000 1.061 -1.632 0.323
ARB O5 O O2 0.000 0.371 0.102 -1.373
ARB C5 C CH2 0.000 -0.373 -0.877 -2.094
ARB H51 H H 0.000 -0.237 -1.852 -1.623
ARB H52 H H 0.000 -0.012 -0.918 -3.124
ARB C4 C CH1 0.000 -1.858 -0.508 -2.087
ARB H4 H H 0.000 -2.425 -1.253 -2.662
ARB C3 C CH1 0.000 -2.362 -0.486 -0.641
ARB H3 H H 0.000 -2.326 -1.502 -0.222
ARB O3 O OH1 0.000 -3.704 0.002 -0.602
ARB HO3 H H 0.000 -4.274 -0.584 -1.118
ARB C2 C CH1 0.000 -1.454 0.440 0.178
ARB H2 H H 0.000 -1.571 1.474 -0.174
ARB O2 O OH1 0.000 -1.811 0.362 1.560
ARB HO2 H H 0.000 -1.234 0.942 2.074
ARB O4 O OH1 0.000 -2.033 0.782 -2.674
ARB HO4 H H 0.000 -1.701 0.724 -3.581
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
ARB C1 n/a O5 START
ARB H1 C1 . .
ARB O1 C1 HO1 .
ARB HO1 O1 . .
ARB O5 C1 . END
ARB C5 O5 C4 .
ARB H51 C5 . .
ARB H52 C5 . .
ARB C4 C5 O4 .
ARB H4 C4 . .
ARB C3 C4 C2 .
ARB H3 C3 . .
ARB O3 C3 HO3 .
ARB HO3 O3 . .
ARB C2 C3 O2 .
ARB H2 C2 . .
ARB O2 C2 HO2 .
ARB HO2 O2 . .
ARB O4 C4 . .
ARB HO4 O4 . .
ARB 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
ARB C1 C2 single 1.524 0.020
ARB O1 C1 single 1.432 0.020
ARB O5 C1 single 1.426 0.020
ARB H1 C1 single 1.099 0.020
ARB C2 C3 single 1.524 0.020
ARB O2 C2 single 1.432 0.020
ARB H2 C2 single 1.099 0.020
ARB C3 C4 single 1.524 0.020
ARB O3 C3 single 1.432 0.020
ARB H3 C3 single 1.099 0.020
ARB C4 C5 single 1.524 0.020
ARB O4 C4 single 1.432 0.020
ARB H4 C4 single 1.099 0.020
ARB C5 O5 single 1.426 0.020
ARB H51 C5 single 1.092 0.020
ARB H52 C5 single 1.092 0.020
ARB HO1 O1 single 0.967 0.020
ARB HO2 O2 single 0.967 0.020
ARB HO3 O3 single 0.967 0.020
ARB 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
ARB H1 C1 O1 109.470 3.000
ARB H1 C1 O5 109.470 3.000
ARB O1 C1 O5 109.470 3.000
ARB H1 C1 C2 108.340 3.000
ARB O1 C1 C2 109.470 3.000
ARB O5 C1 C2 109.470 3.000
ARB C1 O1 HO1 109.470 3.000
ARB C1 O5 C5 111.800 3.000
ARB O5 C5 H51 109.470 3.000
ARB O5 C5 H52 109.470 3.000
ARB O5 C5 C4 109.470 3.000
ARB H51 C5 H52 107.900 3.000
ARB H51 C5 C4 109.470 3.000
ARB H52 C5 C4 109.470 3.000
ARB C5 C4 H4 108.340 3.000
ARB C5 C4 C3 111.000 3.000
ARB C5 C4 O4 109.470 3.000
ARB H4 C4 C3 108.340 3.000
ARB H4 C4 O4 109.470 3.000
ARB C3 C4 O4 109.470 3.000
ARB C4 C3 H3 108.340 3.000
ARB C4 C3 O3 109.470 3.000
ARB C4 C3 C2 111.000 3.000
ARB H3 C3 O3 109.470 3.000
ARB H3 C3 C2 108.340 3.000
ARB O3 C3 C2 109.470 3.000
ARB C3 O3 HO3 109.470 3.000
ARB C3 C2 H2 108.340 3.000
ARB C3 C2 O2 109.470 3.000
ARB C3 C2 C1 111.000 3.000
ARB H2 C2 O2 109.470 3.000
ARB H2 C2 C1 108.340 3.000
ARB O2 C2 C1 109.470 3.000
ARB C2 O2 HO2 109.470 3.000
ARB C4 O4 HO4 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
ARB var_1 O5 C1 O1 HO1 59.964 20.000 1
ARB var_2 C1 O5 C5 C4 60.000 20.000 1
ARB var_3 O5 C5 C4 O4 60.000 20.000 3
ARB var_4 C5 C4 C3 C2 60.000 20.000 3
ARB var_5 C4 C3 O3 HO3 60.881 20.000 1
ARB var_6 C4 C3 C2 O2 180.000 20.000 3
ARB var_7 C3 C2 C1 O5 60.000 20.000 3
ARB var_8 C3 C2 O2 HO2 179.650 20.000 1
ARB 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
ARB chir_01 C1 C2 O1 O5 negativ
ARB chir_02 C2 C1 C3 O2 negativ
ARB chir_03 C3 C2 C4 O3 positiv
ARB chir_04 C4 C3 C5 O4 positiv
# ------------------------------------------------------
|
