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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
OSU OSU 'N-OCTANOYLSUCROSE ' non-polymer 68 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OSU
#
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
OSU O1N O O -0.500 0.000 0.000 0.000
OSU C1N C C 0.000 -0.816 -0.947 0.055
OSU C2N C CH2 0.000 -0.764 -1.920 1.204
OSU H2N1 H H 0.000 -0.586 -2.927 0.819
OSU H2N2 H H 0.000 -1.715 -1.900 1.741
OSU C3N C CH2 0.000 0.369 -1.528 2.154
OSU H3N1 H H 0.000 0.190 -0.521 2.537
OSU H3N2 H H 0.000 1.318 -1.548 1.615
OSU C4N C CH2 0.000 0.422 -2.516 3.320
OSU H4N1 H H 0.000 0.599 -3.522 2.935
OSU H4N2 H H 0.000 -0.529 -2.495 3.857
OSU C5N C CH2 0.000 1.555 -2.124 4.271
OSU H5N1 H H 0.000 1.376 -1.117 4.653
OSU H5N2 H H 0.000 2.504 -2.145 3.732
OSU C6N C CH2 0.000 1.607 -3.112 5.438
OSU H6N1 H H 0.000 1.784 -4.119 5.053
OSU H6N2 H H 0.000 0.656 -3.091 5.974
OSU C7N C CH2 0.000 2.739 -2.721 6.387
OSU H7N1 H H 0.000 2.560 -1.713 6.770
OSU H7N2 H H 0.000 3.688 -2.740 5.848
OSU C8N C CH3 0.000 2.793 -3.709 7.554
OSU H8N3 H H 0.000 1.872 -3.692 8.079
OSU H8N2 H H 0.000 2.967 -4.687 7.185
OSU H8N1 H H 0.000 3.577 -3.439 8.215
OSU "O6'" O O2 -0.500 -1.675 -1.085 -0.844
OSU "C6'" C CH2 0.000 -1.788 -0.157 -2.017
OSU "H6'1" H H 0.000 -0.810 -0.109 -2.501
OSU "H6'2" H H 0.000 -2.054 0.831 -1.638
OSU "C5'" C CH1 0.000 -2.837 -0.617 -3.029
OSU "H5'" H H 0.000 -2.580 -1.608 -3.429
OSU "C4'" C CH1 0.000 -2.980 0.414 -4.176
OSU "H4'" H H 0.000 -2.887 1.440 -3.793
OSU "O4'" O OH1 0.000 -2.024 0.170 -5.211
OSU H7 H H 0.000 -1.135 0.346 -4.875
OSU "C3'" C CH1 0.000 -4.420 0.141 -4.679
OSU "H3'" H H 0.000 -4.401 -0.511 -5.563
OSU "O3'" O OH1 0.000 -5.091 1.367 -4.978
OSU H6 H H 0.000 -4.649 1.803 -5.719
OSU "O2'" O O2 0.000 -4.149 -0.639 -2.426
OSU "C2'" C CT 0.000 -5.105 -0.573 -3.498
OSU "C1'" C CH2 0.000 -5.517 -1.986 -3.914
OSU "H1'1" H H 0.000 -4.666 -2.493 -4.374
OSU "H1'2" H H 0.000 -6.337 -1.929 -4.633
OSU "O1'" O OH1 0.000 -5.942 -2.717 -2.762
OSU "H1'" H H 0.000 -6.203 -3.610 -3.026
OSU O1 O O2 0.000 -6.254 0.165 -3.080
OSU C1 C CH1 0.000 -6.532 -0.231 -1.735
OSU H1 H H 0.000 -6.306 -1.300 -1.615
OSU O5 O O2 0.000 -5.722 0.529 -0.841
OSU C5 C CH1 0.000 -5.912 1.907 -1.152
OSU H5 H H 0.000 -5.740 2.066 -2.225
OSU C6 C CH2 0.000 -4.922 2.750 -0.346
OSU H61 H H 0.000 -5.033 2.524 0.716
OSU H62 H H 0.000 -5.127 3.810 -0.515
OSU O6 O OH1 0.000 -3.589 2.449 -0.764
OSU HO6 H H 0.000 -2.961 2.924 -0.202
OSU C4 C CH1 0.000 -7.342 2.326 -0.797
OSU H4 H H 0.000 -7.524 2.145 0.271
OSU O4 O OH1 0.000 -7.518 3.714 -1.084
OSU HO4 H H 0.000 -8.421 3.977 -0.859
OSU C3 C CH1 0.000 -8.326 1.499 -1.632
OSU H3 H H 0.000 -8.216 1.757 -2.695
OSU O3 O OH1 0.000 -9.662 1.772 -1.207
OSU HO3 H H 0.000 -10.281 1.250 -1.735
OSU C2 C CH1 0.000 -8.011 0.014 -1.429
OSU H2 H H 0.000 -8.223 -0.268 -0.388
OSU O2 O OH1 0.000 -8.819 -0.770 -2.309
OSU HO2 H H 0.000 -8.619 -1.707 -2.180
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
OSU O1N n/a C1N START
OSU C1N O1N "O6'" .
OSU C2N C1N C3N .
OSU H2N1 C2N . .
OSU H2N2 C2N . .
OSU C3N C2N C4N .
OSU H3N1 C3N . .
OSU H3N2 C3N . .
OSU C4N C3N C5N .
OSU H4N1 C4N . .
OSU H4N2 C4N . .
OSU C5N C4N C6N .
OSU H5N1 C5N . .
OSU H5N2 C5N . .
OSU C6N C5N C7N .
OSU H6N1 C6N . .
OSU H6N2 C6N . .
OSU C7N C6N C8N .
OSU H7N1 C7N . .
OSU H7N2 C7N . .
OSU C8N C7N H8N1 .
OSU H8N3 C8N . .
OSU H8N2 C8N . .
OSU H8N1 C8N . .
OSU "O6'" C1N "C6'" .
OSU "C6'" "O6'" "C5'" .
OSU "H6'1" "C6'" . .
OSU "H6'2" "C6'" . .
OSU "C5'" "C6'" "O2'" .
OSU "H5'" "C5'" . .
OSU "C4'" "C5'" "C3'" .
OSU "H4'" "C4'" . .
OSU "O4'" "C4'" H7 .
OSU H7 "O4'" . .
OSU "C3'" "C4'" "O3'" .
OSU "H3'" "C3'" . .
OSU "O3'" "C3'" H6 .
OSU H6 "O3'" . .
OSU "O2'" "C5'" "C2'" .
OSU "C2'" "O2'" O1 .
OSU "C1'" "C2'" "O1'" .
OSU "H1'1" "C1'" . .
OSU "H1'2" "C1'" . .
OSU "O1'" "C1'" "H1'" .
OSU "H1'" "O1'" . .
OSU O1 "C2'" C1 .
OSU C1 O1 O5 .
OSU H1 C1 . .
OSU O5 C1 C5 .
OSU C5 O5 C4 .
OSU H5 C5 . .
OSU C6 C5 O6 .
OSU H61 C6 . .
OSU H62 C6 . .
OSU O6 C6 HO6 .
OSU HO6 O6 . .
OSU C4 C5 C3 .
OSU H4 C4 . .
OSU O4 C4 HO4 .
OSU HO4 O4 . .
OSU C3 C4 C2 .
OSU H3 C3 . .
OSU O3 C3 HO3 .
OSU HO3 O3 . .
OSU C2 C3 O2 .
OSU H2 C2 . .
OSU O2 C2 HO2 .
OSU HO2 O2 . END
OSU C1 C2 . ADD
OSU "C2'" "C3'" . 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
OSU C1 C2 single 1.524 0.020
OSU C1 O1 single 1.426 0.020
OSU O5 C1 single 1.426 0.020
OSU H1 C1 single 1.099 0.020
OSU C2 C3 single 1.524 0.020
OSU O2 C2 single 1.432 0.020
OSU H2 C2 single 1.099 0.020
OSU C3 C4 single 1.524 0.020
OSU O3 C3 single 1.432 0.020
OSU H3 C3 single 1.099 0.020
OSU C4 C5 single 1.524 0.020
OSU O4 C4 single 1.432 0.020
OSU H4 C4 single 1.099 0.020
OSU C6 C5 single 1.524 0.020
OSU C5 O5 single 1.426 0.020
OSU H5 C5 single 1.099 0.020
OSU O6 C6 single 1.432 0.020
OSU H61 C6 single 1.092 0.020
OSU H62 C6 single 1.092 0.020
OSU O1 "C2'" single 1.426 0.020
OSU HO2 O2 single 0.967 0.020
OSU HO3 O3 single 0.967 0.020
OSU HO4 O4 single 0.967 0.020
OSU HO6 O6 single 0.967 0.020
OSU "C1'" "C2'" single 1.524 0.020
OSU "O1'" "C1'" single 1.432 0.020
OSU "H1'1" "C1'" single 1.092 0.020
OSU "H1'2" "C1'" single 1.092 0.020
OSU "C2'" "C3'" single 1.524 0.020
OSU "C2'" "O2'" single 1.426 0.020
OSU "C3'" "C4'" single 1.524 0.020
OSU "O3'" "C3'" single 1.432 0.020
OSU "H3'" "C3'" single 1.099 0.020
OSU "C4'" "C5'" single 1.524 0.020
OSU "O4'" "C4'" single 1.432 0.020
OSU "H4'" "C4'" single 1.099 0.020
OSU "C5'" "C6'" single 1.524 0.020
OSU "O2'" "C5'" single 1.426 0.020
OSU "H5'" "C5'" single 1.099 0.020
OSU "C6'" "O6'" single 1.426 0.020
OSU "H6'1" "C6'" single 1.092 0.020
OSU "H6'2" "C6'" single 1.092 0.020
OSU "H1'" "O1'" single 0.967 0.020
OSU H6 "O3'" single 0.967 0.020
OSU H7 "O4'" single 0.967 0.020
OSU "O6'" C1N deloc 1.454 0.020
OSU C2N C1N single 1.510 0.020
OSU C1N O1N deloc 1.220 0.020
OSU C3N C2N single 1.524 0.020
OSU H2N1 C2N single 1.092 0.020
OSU H2N2 C2N single 1.092 0.020
OSU C4N C3N single 1.524 0.020
OSU H3N1 C3N single 1.092 0.020
OSU H3N2 C3N single 1.092 0.020
OSU C5N C4N single 1.524 0.020
OSU H4N1 C4N single 1.092 0.020
OSU H4N2 C4N single 1.092 0.020
OSU C6N C5N single 1.524 0.020
OSU H5N1 C5N single 1.092 0.020
OSU H5N2 C5N single 1.092 0.020
OSU C7N C6N single 1.524 0.020
OSU H6N1 C6N single 1.092 0.020
OSU H6N2 C6N single 1.092 0.020
OSU C8N C7N single 1.513 0.020
OSU H7N1 C7N single 1.092 0.020
OSU H7N2 C7N single 1.092 0.020
OSU H8N1 C8N single 1.059 0.020
OSU H8N2 C8N single 1.059 0.020
OSU H8N3 C8N 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
OSU O1N C1N C2N 120.500 3.000
OSU O1N C1N "O6'" 119.000 3.000
OSU C2N C1N "O6'" 120.000 3.000
OSU C1N C2N H2N1 109.470 3.000
OSU C1N C2N H2N2 109.470 3.000
OSU C1N C2N C3N 109.470 3.000
OSU H2N1 C2N H2N2 107.900 3.000
OSU H2N1 C2N C3N 109.470 3.000
OSU H2N2 C2N C3N 109.470 3.000
OSU C2N C3N H3N1 109.470 3.000
OSU C2N C3N H3N2 109.470 3.000
OSU C2N C3N C4N 111.000 3.000
OSU H3N1 C3N H3N2 107.900 3.000
OSU H3N1 C3N C4N 109.470 3.000
OSU H3N2 C3N C4N 109.470 3.000
OSU C3N C4N H4N1 109.470 3.000
OSU C3N C4N H4N2 109.470 3.000
OSU C3N C4N C5N 111.000 3.000
OSU H4N1 C4N H4N2 107.900 3.000
OSU H4N1 C4N C5N 109.470 3.000
OSU H4N2 C4N C5N 109.470 3.000
OSU C4N C5N H5N1 109.470 3.000
OSU C4N C5N H5N2 109.470 3.000
OSU C4N C5N C6N 111.000 3.000
OSU H5N1 C5N H5N2 107.900 3.000
OSU H5N1 C5N C6N 109.470 3.000
OSU H5N2 C5N C6N 109.470 3.000
OSU C5N C6N H6N1 109.470 3.000
OSU C5N C6N H6N2 109.470 3.000
OSU C5N C6N C7N 111.000 3.000
OSU H6N1 C6N H6N2 107.900 3.000
OSU H6N1 C6N C7N 109.470 3.000
OSU H6N2 C6N C7N 109.470 3.000
OSU C6N C7N H7N1 109.470 3.000
OSU C6N C7N H7N2 109.470 3.000
OSU C6N C7N C8N 111.000 3.000
OSU H7N1 C7N H7N2 107.900 3.000
OSU H7N1 C7N C8N 109.470 3.000
OSU H7N2 C7N C8N 109.470 3.000
OSU C7N C8N H8N3 109.470 3.000
OSU C7N C8N H8N2 109.470 3.000
OSU C7N C8N H8N1 109.470 3.000
OSU H8N3 C8N H8N2 109.470 3.000
OSU H8N3 C8N H8N1 109.470 3.000
OSU H8N2 C8N H8N1 109.470 3.000
OSU C1N "O6'" "C6'" 120.000 3.000
OSU "O6'" "C6'" "H6'1" 109.470 3.000
OSU "O6'" "C6'" "H6'2" 109.470 3.000
OSU "O6'" "C6'" "C5'" 109.470 3.000
OSU "H6'1" "C6'" "H6'2" 107.900 3.000
OSU "H6'1" "C6'" "C5'" 109.470 3.000
OSU "H6'2" "C6'" "C5'" 109.470 3.000
OSU "C6'" "C5'" "H5'" 108.340 3.000
OSU "C6'" "C5'" "C4'" 111.000 3.000
OSU "C6'" "C5'" "O2'" 109.470 3.000
OSU "H5'" "C5'" "C4'" 108.340 3.000
OSU "H5'" "C5'" "O2'" 109.470 3.000
OSU "C4'" "C5'" "O2'" 109.470 3.000
OSU "C5'" "C4'" "H4'" 108.340 3.000
OSU "C5'" "C4'" "O4'" 109.470 3.000
OSU "C5'" "C4'" "C3'" 111.000 3.000
OSU "H4'" "C4'" "O4'" 109.470 3.000
OSU "H4'" "C4'" "C3'" 108.340 3.000
OSU "O4'" "C4'" "C3'" 109.470 3.000
OSU "C4'" "O4'" H7 109.470 3.000
OSU "C4'" "C3'" "H3'" 108.340 3.000
OSU "C4'" "C3'" "O3'" 109.470 3.000
OSU "C4'" "C3'" "C2'" 111.000 3.000
OSU "H3'" "C3'" "O3'" 109.470 3.000
OSU "H3'" "C3'" "C2'" 108.340 3.000
OSU "O3'" "C3'" "C2'" 109.470 3.000
OSU "C3'" "O3'" H6 109.470 3.000
OSU "C5'" "O2'" "C2'" 111.800 3.000
OSU "O2'" "C2'" "C1'" 109.470 3.000
OSU "O2'" "C2'" O1 109.500 3.000
OSU "O2'" "C2'" "C3'" 109.470 3.000
OSU "C1'" "C2'" O1 109.470 3.000
OSU "C1'" "C2'" "C3'" 111.000 3.000
OSU O1 "C2'" "C3'" 109.470 3.000
OSU "C2'" "C1'" "H1'1" 109.470 3.000
OSU "C2'" "C1'" "H1'2" 109.470 3.000
OSU "C2'" "C1'" "O1'" 109.470 3.000
OSU "H1'1" "C1'" "H1'2" 107.900 3.000
OSU "H1'1" "C1'" "O1'" 109.470 3.000
OSU "H1'2" "C1'" "O1'" 109.470 3.000
OSU "C1'" "O1'" "H1'" 109.470 3.000
OSU "C2'" O1 C1 111.800 3.000
OSU O1 C1 H1 109.470 3.000
OSU O1 C1 O5 109.470 3.000
OSU O1 C1 C2 109.470 3.000
OSU H1 C1 O5 109.470 3.000
OSU H1 C1 C2 108.340 3.000
OSU O5 C1 C2 109.470 3.000
OSU C1 O5 C5 111.800 3.000
OSU O5 C5 H5 109.470 3.000
OSU O5 C5 C6 109.470 3.000
OSU O5 C5 C4 109.470 3.000
OSU H5 C5 C6 108.340 3.000
OSU H5 C5 C4 108.340 3.000
OSU C6 C5 C4 111.000 3.000
OSU C5 C6 H61 109.470 3.000
OSU C5 C6 H62 109.470 3.000
OSU C5 C6 O6 109.470 3.000
OSU H61 C6 H62 107.900 3.000
OSU H61 C6 O6 109.470 3.000
OSU H62 C6 O6 109.470 3.000
OSU C6 O6 HO6 109.470 3.000
OSU C5 C4 H4 108.340 3.000
OSU C5 C4 O4 109.470 3.000
OSU C5 C4 C3 111.000 3.000
OSU H4 C4 O4 109.470 3.000
OSU H4 C4 C3 108.340 3.000
OSU O4 C4 C3 109.470 3.000
OSU C4 O4 HO4 109.470 3.000
OSU C4 C3 H3 108.340 3.000
OSU C4 C3 O3 109.470 3.000
OSU C4 C3 C2 111.000 3.000
OSU H3 C3 O3 109.470 3.000
OSU H3 C3 C2 108.340 3.000
OSU O3 C3 C2 109.470 3.000
OSU C3 O3 HO3 109.470 3.000
OSU C3 C2 H2 108.340 3.000
OSU C3 C2 O2 109.470 3.000
OSU C3 C2 C1 111.000 3.000
OSU H2 C2 O2 109.470 3.000
OSU H2 C2 C1 108.340 3.000
OSU O2 C2 C1 109.470 3.000
OSU 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
OSU var_1 O1N C1N C2N C3N 0.001 20.000 3
OSU var_2 C1N C2N C3N C4N 179.992 20.000 3
OSU var_3 C2N C3N C4N C5N 179.988 20.000 3
OSU var_4 C3N C4N C5N C6N 179.964 20.000 3
OSU var_5 C4N C5N C6N C7N -179.988 20.000 3
OSU var_6 C5N C6N C7N C8N -179.952 20.000 3
OSU var_7 C6N C7N C8N H8N1 -179.959 20.000 3
OSU var_8 O1N C1N "O6'" "C6'" -0.027 20.000 1
OSU var_9 C1N "O6'" "C6'" "C5'" 175.026 20.000 1
OSU var_10 "O6'" "C6'" "C5'" "O2'" 62.268 20.000 3
OSU var_11 "C6'" "C5'" "C4'" "C3'" -150.000 20.000 3
OSU var_12 "C5'" "C4'" "O4'" H7 -67.229 20.000 1
OSU var_13 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
OSU var_14 "C4'" "C3'" "O3'" H6 65.027 20.000 1
OSU var_15 "C6'" "C5'" "O2'" "C2'" 150.000 20.000 1
OSU var_16 "C5'" "O2'" "C2'" O1 -150.000 20.000 1
OSU var_17 "O2'" "C2'" "C3'" "C4'" 0.000 20.000 1
OSU var_18 "O2'" "C2'" "C1'" "O1'" 52.472 20.000 1
OSU var_19 "C2'" "C1'" "O1'" "H1'" 179.988 20.000 1
OSU var_20 "O2'" "C2'" O1 C1 -40.664 20.000 1
OSU var_21 "C2'" O1 C1 O5 84.047 20.000 1
OSU var_22 O1 C1 C2 C3 -60.000 20.000 3
OSU var_23 O1 C1 O5 C5 60.000 20.000 1
OSU var_24 C1 O5 C5 C4 60.000 20.000 1
OSU var_25 O5 C5 C6 O6 65.004 20.000 3
OSU var_26 C5 C6 O6 HO6 -175.019 20.000 1
OSU var_27 O5 C5 C4 C3 -60.000 20.000 3
OSU var_28 C5 C4 O4 HO4 -179.979 20.000 1
OSU var_29 C5 C4 C3 C2 60.000 20.000 3
OSU var_30 C4 C3 O3 HO3 179.977 20.000 1
OSU var_31 C4 C3 C2 O2 180.000 20.000 3
OSU var_32 C3 C2 O2 HO2 179.959 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
OSU chir_01 C1 C2 O1 O5 negativ
OSU chir_02 C2 C1 C3 O2 negativ
OSU chir_03 C3 C2 C4 O3 positiv
OSU chir_04 C4 C3 C5 O4 negativ
OSU chir_05 C5 C4 C6 O5 negativ
OSU chir_06 "C2'" O1 "C1'" "C3'" negativ
OSU chir_07 "C3'" "C2'" "C4'" "O3'" positiv
OSU chir_08 "C4'" "C3'" "C5'" "O4'" negativ
OSU chir_09 "C5'" "C4'" "C6'" "O2'" 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
OSU plan-1 C1N 0.020
OSU plan-1 "O6'" 0.000
OSU plan-1 C2N 0.000
OSU plan-1 O1N 0.000
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