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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
ALL ALL 'D-ALLOPYRANOSE ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALL
#
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
ALL "O6'" O OH1 0.000 0.000 0.000 0.000
ALL "HO'6" H H 0.000 0.776 -0.307 0.488
ALL "C6'" C CH2 0.000 -1.180 -0.544 0.593
ALL "H6'1" H H 0.000 -1.248 -0.215 1.632
ALL "H6'2" H H 0.000 -1.133 -1.634 0.559
ALL "C5'" C CH1 0.000 -2.409 -0.060 -0.179
ALL "H5'" H H 0.000 -2.454 1.037 -0.143
ALL "O5'" O O2 0.000 -2.315 -0.485 -1.537
ALL "C1'" C CH1 0.000 -3.378 0.134 -2.257
ALL "H1'" H H 0.000 -3.355 1.218 -2.080
ALL "O1'" O OH1 0.000 -3.218 -0.122 -3.654
ALL "HO'1" H H 0.000 -2.372 0.238 -3.952
ALL "C4'" C CH1 0.000 -3.672 -0.641 0.459
ALL "H4'" H H 0.000 -3.643 -1.738 0.402
ALL "O4'" O OH1 0.000 -3.747 -0.234 1.827
ALL "HO'4" H H 0.000 -4.549 -0.597 2.227
ALL "C3'" C CH1 0.000 -4.898 -0.121 -0.298
ALL "H3'" H H 0.000 -5.802 -0.621 0.077
ALL "O3'" O OH1 0.000 -5.020 1.289 -0.112
ALL "HO'3" H H 0.000 -5.788 1.613 -0.602
ALL "C2'" C CH1 0.000 -4.721 -0.430 -1.788
ALL "H2'" H H 0.000 -4.737 -1.518 -1.942
ALL "O2'" O OH1 0.000 -5.779 0.174 -2.534
ALL "HO'2" H H 0.000 -5.660 -0.017 -3.474
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
ALL "O6'" n/a "C6'" START
ALL "HO'6" "O6'" . .
ALL "C6'" "O6'" "C5'" .
ALL "H6'1" "C6'" . .
ALL "H6'2" "C6'" . .
ALL "C5'" "C6'" "C4'" .
ALL "H5'" "C5'" . .
ALL "O5'" "C5'" "C1'" .
ALL "C1'" "O5'" "O1'" .
ALL "H1'" "C1'" . .
ALL "O1'" "C1'" "HO'1" .
ALL "HO'1" "O1'" . .
ALL "C4'" "C5'" "C3'" .
ALL "H4'" "C4'" . .
ALL "O4'" "C4'" "HO'4" .
ALL "HO'4" "O4'" . .
ALL "C3'" "C4'" "C2'" .
ALL "H3'" "C3'" . .
ALL "O3'" "C3'" "HO'3" .
ALL "HO'3" "O3'" . .
ALL "C2'" "C3'" "O2'" .
ALL "H2'" "C2'" . .
ALL "O2'" "C2'" "HO'2" .
ALL "HO'2" "O2'" . END
ALL "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
ALL "C1'" "C2'" single 1.524 0.020
ALL "O1'" "C1'" single 1.432 0.020
ALL "C1'" "O5'" single 1.426 0.020
ALL "H1'" "C1'" single 1.099 0.020
ALL "C2'" "C3'" single 1.524 0.020
ALL "O2'" "C2'" single 1.432 0.020
ALL "H2'" "C2'" single 1.099 0.020
ALL "C3'" "C4'" single 1.524 0.020
ALL "O3'" "C3'" single 1.432 0.020
ALL "H3'" "C3'" single 1.099 0.020
ALL "C4'" "C5'" single 1.524 0.020
ALL "O4'" "C4'" single 1.432 0.020
ALL "H4'" "C4'" single 1.099 0.020
ALL "C5'" "C6'" single 1.524 0.020
ALL "O5'" "C5'" single 1.426 0.020
ALL "H5'" "C5'" single 1.099 0.020
ALL "C6'" "O6'" single 1.432 0.020
ALL "H6'1" "C6'" single 1.092 0.020
ALL "H6'2" "C6'" single 1.092 0.020
ALL "HO'1" "O1'" single 0.967 0.020
ALL "HO'2" "O2'" single 0.967 0.020
ALL "HO'3" "O3'" single 0.967 0.020
ALL "HO'4" "O4'" single 0.967 0.020
ALL "HO'6" "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
ALL "HO'6" "O6'" "C6'" 109.470 3.000
ALL "O6'" "C6'" "H6'1" 109.470 3.000
ALL "O6'" "C6'" "H6'2" 109.470 3.000
ALL "O6'" "C6'" "C5'" 109.470 3.000
ALL "H6'1" "C6'" "H6'2" 107.900 3.000
ALL "H6'1" "C6'" "C5'" 109.470 3.000
ALL "H6'2" "C6'" "C5'" 109.470 3.000
ALL "C6'" "C5'" "H5'" 108.340 3.000
ALL "C6'" "C5'" "O5'" 109.470 3.000
ALL "C6'" "C5'" "C4'" 111.000 3.000
ALL "H5'" "C5'" "O5'" 109.470 3.000
ALL "H5'" "C5'" "C4'" 108.340 3.000
ALL "O5'" "C5'" "C4'" 109.470 3.000
ALL "C5'" "O5'" "C1'" 111.800 3.000
ALL "O5'" "C1'" "H1'" 109.470 3.000
ALL "O5'" "C1'" "O1'" 109.470 3.000
ALL "O5'" "C1'" "C2'" 109.470 3.000
ALL "H1'" "C1'" "O1'" 109.470 3.000
ALL "H1'" "C1'" "C2'" 108.340 3.000
ALL "O1'" "C1'" "C2'" 109.470 3.000
ALL "C1'" "O1'" "HO'1" 109.470 3.000
ALL "C5'" "C4'" "H4'" 108.340 3.000
ALL "C5'" "C4'" "O4'" 109.470 3.000
ALL "C5'" "C4'" "C3'" 111.000 3.000
ALL "H4'" "C4'" "O4'" 109.470 3.000
ALL "H4'" "C4'" "C3'" 108.340 3.000
ALL "O4'" "C4'" "C3'" 109.470 3.000
ALL "C4'" "O4'" "HO'4" 109.470 3.000
ALL "C4'" "C3'" "H3'" 108.340 3.000
ALL "C4'" "C3'" "O3'" 109.470 3.000
ALL "C4'" "C3'" "C2'" 111.000 3.000
ALL "H3'" "C3'" "O3'" 109.470 3.000
ALL "H3'" "C3'" "C2'" 108.340 3.000
ALL "O3'" "C3'" "C2'" 109.470 3.000
ALL "C3'" "O3'" "HO'3" 109.470 3.000
ALL "C3'" "C2'" "H2'" 108.340 3.000
ALL "C3'" "C2'" "O2'" 109.470 3.000
ALL "C3'" "C2'" "C1'" 111.000 3.000
ALL "H2'" "C2'" "O2'" 109.470 3.000
ALL "H2'" "C2'" "C1'" 108.340 3.000
ALL "O2'" "C2'" "C1'" 109.470 3.000
ALL "C2'" "O2'" "HO'2" 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
ALL var_1 "HO'6" "O6'" "C6'" "C5'" -179.944 20.000 1
ALL var_2 "O6'" "C6'" "C5'" "C4'" -179.890 20.000 3
ALL var_3 "C6'" "C5'" "O5'" "C1'" 180.000 20.000 1
ALL var_4 "C5'" "O5'" "C1'" "O1'" 180.000 20.000 1
ALL var_5 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
ALL var_6 "O5'" "C1'" "O1'" "HO'1" -59.907 20.000 1
ALL var_7 "C6'" "C5'" "C4'" "C3'" 180.000 20.000 3
ALL var_8 "C5'" "C4'" "O4'" "HO'4" 179.566 20.000 1
ALL var_9 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
ALL var_10 "C4'" "C3'" "O3'" "HO'3" 179.195 20.000 1
ALL var_11 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
ALL var_12 "C3'" "C2'" "O2'" "HO'2" 179.551 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
ALL chir_01 "C1'" "C2'" "O1'" "O5'" positiv
ALL chir_02 "C2'" "C1'" "C3'" "O2'" negativ
ALL chir_03 "C3'" "C2'" "C4'" "O3'" negativ
ALL chir_04 "C4'" "C3'" "C5'" "O4'" negativ
ALL chir_05 "C5'" "C4'" "C6'" "O5'" negativ
# ------------------------------------------------------
|
