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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
DOM DOM '2'-DEOXYMALTOSE ' saccharide 44 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOM
#
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
DOM "O6'" O OH1 0.000 0.000 0.000 0.000
DOM "HO6'" H H 0.000 0.500 0.066 -0.825
DOM "C6'" C CH2 0.000 -1.349 0.414 -0.227
DOM "H6'1" H H 0.000 -1.804 -0.230 -0.982
DOM "H6'2" H H 0.000 -1.358 1.447 -0.578
DOM "C5'" C CH1 0.000 -2.140 0.310 1.079
DOM "H5'" H H 0.000 -2.097 -0.724 1.450
DOM "O5'" O O2 0.000 -1.572 1.185 2.050
DOM "C1'" C CH1 0.000 -2.217 0.931 3.294
DOM "H1'" H H 0.000 -1.709 1.491 4.091
DOM "O1'" O OH1 0.000 -2.156 -0.467 3.583
DOM "HO1'" H H 0.000 -1.231 -0.744 3.632
DOM "C4'" C CH1 0.000 -3.598 0.695 0.822
DOM "H4'" H H 0.000 -3.647 1.736 0.471
DOM "C3'" C CH1 0.000 -4.389 0.557 2.127
DOM "H3'" H H 0.000 -4.432 -0.500 2.423
DOM "O3'" O OH1 0.000 -5.716 1.057 1.938
DOM "HO3'" H H 0.000 -6.214 0.969 2.763
DOM "C2'" C CH2 0.000 -3.682 1.369 3.218
DOM "H2'2" H H 0.000 -4.166 1.193 4.181
DOM "H2'1" H H 0.000 -3.732 2.433 2.976
DOM O1 O O2 0.000 -4.156 -0.170 -0.169
DOM C1 C CH1 0.000 -5.257 0.525 -0.753
DOM H1 H H 0.000 -5.837 1.021 0.038
DOM O5 O O2 0.000 -4.770 1.504 -1.667
DOM C5 C CH1 0.000 -3.880 0.847 -2.568
DOM H5 H H 0.000 -3.126 0.289 -1.995
DOM C6 C CH2 0.000 -3.184 1.889 -3.446
DOM H61 H H 0.000 -3.933 2.442 -4.016
DOM H62 H H 0.000 -2.502 1.387 -4.135
DOM O6 O OH1 0.000 -2.449 2.793 -2.620
DOM HO6 H H 0.000 -2.009 3.451 -3.176
DOM C4 C CH1 0.000 -4.665 -0.122 -3.454
DOM H4 H H 0.000 -5.437 0.429 -4.010
DOM O4 O OH1 0.000 -3.774 -0.757 -4.373
DOM HO4 H H 0.000 -4.270 -1.375 -4.927
DOM C3 C CH1 0.000 -5.328 -1.183 -2.569
DOM H3 H H 0.000 -4.555 -1.802 -2.093
DOM O3 O OH1 0.000 -6.184 -2.007 -3.362
DOM HO3 H H 0.000 -6.609 -2.666 -2.796
DOM C2 C CH1 0.000 -6.154 -0.472 -1.490
DOM H2 H H 0.000 -6.990 0.064 -1.961
DOM O2 O OH1 0.000 -6.663 -1.433 -0.564
DOM HO2 H H 0.000 -7.177 -0.980 0.118
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
DOM "O6'" n/a "C6'" START
DOM "HO6'" "O6'" . .
DOM "C6'" "O6'" "C5'" .
DOM "H6'1" "C6'" . .
DOM "H6'2" "C6'" . .
DOM "C5'" "C6'" "C4'" .
DOM "H5'" "C5'" . .
DOM "O5'" "C5'" "C1'" .
DOM "C1'" "O5'" "O1'" .
DOM "H1'" "C1'" . .
DOM "O1'" "C1'" "HO1'" .
DOM "HO1'" "O1'" . .
DOM "C4'" "C5'" O1 .
DOM "H4'" "C4'" . .
DOM "C3'" "C4'" "C2'" .
DOM "H3'" "C3'" . .
DOM "O3'" "C3'" "HO3'" .
DOM "HO3'" "O3'" . .
DOM "C2'" "C3'" "H2'1" .
DOM "H2'2" "C2'" . .
DOM "H2'1" "C2'" . .
DOM O1 "C4'" C1 .
DOM C1 O1 O5 .
DOM H1 C1 . .
DOM O5 C1 C5 .
DOM C5 O5 C4 .
DOM H5 C5 . .
DOM C6 C5 O6 .
DOM H61 C6 . .
DOM H62 C6 . .
DOM O6 C6 HO6 .
DOM HO6 O6 . .
DOM C4 C5 C3 .
DOM H4 C4 . .
DOM O4 C4 HO4 .
DOM HO4 O4 . .
DOM C3 C4 C2 .
DOM H3 C3 . .
DOM O3 C3 HO3 .
DOM HO3 O3 . .
DOM C2 C3 O2 .
DOM H2 C2 . .
DOM O2 C2 HO2 .
DOM HO2 O2 . END
DOM C1 C2 . ADD
DOM "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
DOM C1 C2 single 1.524 0.020
DOM C1 O1 single 1.426 0.020
DOM O5 C1 single 1.426 0.020
DOM H1 C1 single 1.099 0.020
DOM C2 C3 single 1.524 0.020
DOM O2 C2 single 1.432 0.020
DOM H2 C2 single 1.099 0.020
DOM C3 C4 single 1.524 0.020
DOM O3 C3 single 1.432 0.020
DOM H3 C3 single 1.099 0.020
DOM C4 C5 single 1.524 0.020
DOM O4 C4 single 1.432 0.020
DOM H4 C4 single 1.099 0.020
DOM C6 C5 single 1.524 0.020
DOM C5 O5 single 1.426 0.020
DOM H5 C5 single 1.099 0.020
DOM O6 C6 single 1.432 0.020
DOM H61 C6 single 1.092 0.020
DOM H62 C6 single 1.092 0.020
DOM O1 "C4'" single 1.426 0.020
DOM HO2 O2 single 0.967 0.020
DOM HO3 O3 single 0.967 0.020
DOM HO4 O4 single 0.967 0.020
DOM HO6 O6 single 0.967 0.020
DOM "C1'" "C2'" single 1.524 0.020
DOM "O1'" "C1'" single 1.432 0.020
DOM "C1'" "O5'" single 1.426 0.020
DOM "H1'" "C1'" single 1.099 0.020
DOM "C2'" "C3'" single 1.524 0.020
DOM "H2'1" "C2'" single 1.092 0.020
DOM "H2'2" "C2'" single 1.092 0.020
DOM "C3'" "C4'" single 1.524 0.020
DOM "O3'" "C3'" single 1.432 0.020
DOM "H3'" "C3'" single 1.099 0.020
DOM "C4'" "C5'" single 1.524 0.020
DOM "H4'" "C4'" single 1.099 0.020
DOM "C5'" "C6'" single 1.524 0.020
DOM "O5'" "C5'" single 1.426 0.020
DOM "H5'" "C5'" single 1.099 0.020
DOM "C6'" "O6'" single 1.432 0.020
DOM "H6'1" "C6'" single 1.092 0.020
DOM "H6'2" "C6'" single 1.092 0.020
DOM "HO1'" "O1'" single 0.967 0.020
DOM "HO3'" "O3'" single 0.967 0.020
DOM "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
DOM "HO6'" "O6'" "C6'" 109.470 3.000
DOM "O6'" "C6'" "H6'1" 109.470 3.000
DOM "O6'" "C6'" "H6'2" 109.470 3.000
DOM "O6'" "C6'" "C5'" 109.470 3.000
DOM "H6'1" "C6'" "H6'2" 107.900 3.000
DOM "H6'1" "C6'" "C5'" 109.470 3.000
DOM "H6'2" "C6'" "C5'" 109.470 3.000
DOM "C6'" "C5'" "H5'" 108.340 3.000
DOM "C6'" "C5'" "O5'" 109.470 3.000
DOM "C6'" "C5'" "C4'" 111.000 3.000
DOM "H5'" "C5'" "O5'" 109.470 3.000
DOM "H5'" "C5'" "C4'" 108.340 3.000
DOM "O5'" "C5'" "C4'" 109.470 3.000
DOM "C5'" "O5'" "C1'" 111.800 3.000
DOM "O5'" "C1'" "H1'" 109.470 3.000
DOM "O5'" "C1'" "O1'" 109.470 3.000
DOM "O5'" "C1'" "C2'" 109.470 3.000
DOM "H1'" "C1'" "O1'" 109.470 3.000
DOM "H1'" "C1'" "C2'" 108.340 3.000
DOM "O1'" "C1'" "C2'" 109.470 3.000
DOM "C1'" "O1'" "HO1'" 109.470 3.000
DOM "C5'" "C4'" "H4'" 108.340 3.000
DOM "C5'" "C4'" "C3'" 111.000 3.000
DOM "C5'" "C4'" O1 109.470 3.000
DOM "H4'" "C4'" "C3'" 108.340 3.000
DOM "H4'" "C4'" O1 109.470 3.000
DOM "C3'" "C4'" O1 109.470 3.000
DOM "C4'" "C3'" "H3'" 108.340 3.000
DOM "C4'" "C3'" "O3'" 109.470 3.000
DOM "C4'" "C3'" "C2'" 111.000 3.000
DOM "H3'" "C3'" "O3'" 109.470 3.000
DOM "H3'" "C3'" "C2'" 108.340 3.000
DOM "O3'" "C3'" "C2'" 109.470 3.000
DOM "C3'" "O3'" "HO3'" 109.470 3.000
DOM "C3'" "C2'" "H2'2" 109.470 3.000
DOM "C3'" "C2'" "H2'1" 109.470 3.000
DOM "C3'" "C2'" "C1'" 111.000 3.000
DOM "H2'2" "C2'" "H2'1" 107.900 3.000
DOM "H2'2" "C2'" "C1'" 109.470 3.000
DOM "H2'1" "C2'" "C1'" 109.470 3.000
DOM "C4'" O1 C1 111.800 3.000
DOM O1 C1 H1 109.470 3.000
DOM O1 C1 O5 109.470 3.000
DOM O1 C1 C2 109.470 3.000
DOM H1 C1 O5 109.470 3.000
DOM H1 C1 C2 108.340 3.000
DOM O5 C1 C2 109.470 3.000
DOM C1 O5 C5 111.800 3.000
DOM O5 C5 H5 109.470 3.000
DOM O5 C5 C6 109.470 3.000
DOM O5 C5 C4 109.470 3.000
DOM H5 C5 C6 108.340 3.000
DOM H5 C5 C4 108.340 3.000
DOM C6 C5 C4 111.000 3.000
DOM C5 C6 H61 109.470 3.000
DOM C5 C6 H62 109.470 3.000
DOM C5 C6 O6 109.470 3.000
DOM H61 C6 H62 107.900 3.000
DOM H61 C6 O6 109.470 3.000
DOM H62 C6 O6 109.470 3.000
DOM C6 O6 HO6 109.470 3.000
DOM C5 C4 H4 108.340 3.000
DOM C5 C4 O4 109.470 3.000
DOM C5 C4 C3 111.000 3.000
DOM H4 C4 O4 109.470 3.000
DOM H4 C4 C3 108.340 3.000
DOM O4 C4 C3 109.470 3.000
DOM C4 O4 HO4 109.470 3.000
DOM C4 C3 H3 108.340 3.000
DOM C4 C3 O3 109.470 3.000
DOM C4 C3 C2 111.000 3.000
DOM H3 C3 O3 109.470 3.000
DOM H3 C3 C2 108.340 3.000
DOM O3 C3 C2 109.470 3.000
DOM C3 O3 HO3 109.470 3.000
DOM C3 C2 H2 108.340 3.000
DOM C3 C2 O2 109.470 3.000
DOM C3 C2 C1 111.000 3.000
DOM H2 C2 O2 109.470 3.000
DOM H2 C2 C1 108.340 3.000
DOM O2 C2 C1 109.470 3.000
DOM 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
DOM var_1 "HO6'" "O6'" "C6'" "C5'" 179.996 20.000 1
DOM var_2 "O6'" "C6'" "C5'" "C4'" -177.597 20.000 3
DOM var_3 "C6'" "C5'" "O5'" "C1'" 180.000 20.000 1
DOM var_4 "C5'" "O5'" "C1'" "O1'" 60.000 20.000 1
DOM var_5 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
DOM var_6 "O5'" "C1'" "O1'" "HO1'" 59.745 20.000 1
DOM var_7 "C6'" "C5'" "C4'" O1 60.000 20.000 3
DOM var_8 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
DOM var_9 "C4'" "C3'" "O3'" "HO3'" -179.979 20.000 1
DOM var_10 "C4'" "C3'" "C2'" "C1'" -60.000 20.000 3
DOM var_11 "C5'" "C4'" O1 C1 -156.956 20.000 1
DOM var_12 "C4'" O1 C1 O5 77.109 20.000 1
DOM var_13 O1 C1 C2 C3 -60.000 20.000 3
DOM var_14 O1 C1 O5 C5 60.000 20.000 1
DOM var_15 C1 O5 C5 C4 60.000 20.000 1
DOM var_16 O5 C5 C6 O6 59.864 20.000 3
DOM var_17 C5 C6 O6 HO6 179.990 20.000 1
DOM var_18 O5 C5 C4 C3 -60.000 20.000 3
DOM var_19 C5 C4 O4 HO4 179.495 20.000 1
DOM var_20 C5 C4 C3 C2 60.000 20.000 3
DOM var_21 C4 C3 O3 HO3 -179.176 20.000 1
DOM var_22 C4 C3 C2 O2 180.000 20.000 3
DOM var_23 C3 C2 O2 HO2 179.572 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
DOM chir_01 C1 C2 O1 O5 negativ
DOM chir_02 C2 C1 C3 O2 negativ
DOM chir_03 C3 C2 C4 O3 positiv
DOM chir_04 C4 C3 C5 O4 negativ
DOM chir_05 C5 C4 C6 O5 negativ
DOM chir_06 "C1'" "C2'" "O1'" "O5'" negativ
DOM chir_07 "C3'" "C2'" "C4'" "O3'" positiv
DOM chir_08 "C4'" O1 "C3'" "C5'" negativ
DOM chir_09 "C5'" "C4'" "C6'" "O5'" negativ
# ------------------------------------------------------
|
