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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
OBN OBN 'OUABAIN ' non-polymer 85 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OBN
#
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
OBN O23 O O -0.500 0.000 0.000 0.000
OBN C23 C C 0.000 -1.202 -0.346 0.027
OBN O21 O O2 -0.500 -1.778 -0.867 1.009
OBN C21 C CH2 0.000 -3.205 -1.148 0.704
OBN H212 H H 0.000 -3.892 -0.588 1.342
OBN H211 H H 0.000 -3.447 -2.211 0.755
OBN C22 C C1 0.000 -2.144 -0.203 -1.085
OBN H22 H H 0.000 -1.908 0.215 -2.049
OBN C20 C C 0.000 -3.336 -0.669 -0.722
OBN C17 C CH1 0.000 -4.582 -0.706 -1.570
OBN H17 H H 0.000 -4.343 -0.421 -2.604
OBN C16 C CH2 0.000 -5.201 -2.117 -1.540
OBN H161 H H 0.000 -4.595 -2.794 -0.934
OBN H162 H H 0.000 -5.297 -2.521 -2.550
OBN C15 C CH2 0.000 -6.603 -1.969 -0.906
OBN H151 H H 0.000 -6.845 -2.802 -0.242
OBN H152 H H 0.000 -7.387 -1.865 -1.659
OBN C14 C CT 0.000 -6.499 -0.648 -0.072
OBN O14 O OH1 0.000 -5.776 -0.911 1.132
OBN HOF H H 0.000 -6.253 -1.568 1.657
OBN C8 C CH1 0.000 -7.847 -0.114 0.280
OBN H8 H H 0.000 -7.706 0.748 0.947
OBN C7 C CH2 0.000 -8.659 -1.168 1.035
OBN H71 H H 0.000 -8.106 -1.486 1.922
OBN H72 H H 0.000 -8.829 -2.029 0.386
OBN C6 C CH2 0.000 -10.002 -0.572 1.457
OBN H62 H H 0.000 -9.819 0.245 2.159
OBN H61 H H 0.000 -10.592 -1.348 1.950
OBN C13 C CT 0.000 -5.653 0.252 -0.987
OBN C18 C CH3 0.000 -5.017 1.409 -0.213
OBN H183 H H 0.000 -5.768 2.103 0.065
OBN H182 H H 0.000 -4.544 1.034 0.658
OBN H181 H H 0.000 -4.300 1.892 -0.824
OBN C12 C CH2 0.000 -6.483 0.756 -2.170
OBN H121 H H 0.000 -6.726 -0.091 -2.815
OBN H122 H H 0.000 -5.890 1.481 -2.732
OBN C11 C CH1 0.000 -7.771 1.416 -1.685
OBN H11 H H 0.000 -7.528 2.238 -0.998
OBN O11 O OH1 0.000 -8.504 1.924 -2.801
OBN HOE H H 0.000 -7.970 2.586 -3.261
OBN C9 C CH1 0.000 -8.612 0.365 -0.952
OBN H9 H H 0.000 -8.806 -0.485 -1.621
OBN C10 C CT 0.000 -9.938 0.993 -0.519
OBN C1 C CH1 0.000 -10.711 1.456 -1.753
OBN H1 H H 0.000 -10.114 2.199 -2.301
OBN O1 O OH1 0.000 -11.948 2.046 -1.348
OBN HO1 H H 0.000 -12.452 2.305 -2.131
OBN C19 C CH2 0.000 -9.661 2.192 0.389
OBN H191 H H 0.000 -9.068 2.930 -0.154
OBN H192 H H 0.000 -9.109 1.861 1.271
OBN O19 O OH1 0.000 -10.899 2.780 0.794
OBN HON H H 0.000 -10.723 3.537 1.368
OBN C5 C CT 0.000 -10.766 -0.042 0.243
OBN O5 O OH1 0.000 -12.015 0.509 0.670
OBN HO5 H H 0.000 -12.537 -0.178 1.106
OBN C4 C CH2 0.000 -11.046 -1.241 -0.664
OBN H41 H H 0.000 -11.637 -1.980 -0.119
OBN H42 H H 0.000 -10.100 -1.690 -0.975
OBN C3 C CH1 0.000 -11.821 -0.775 -1.898
OBN H3 H H 0.000 -12.023 -1.637 -2.550
OBN C2 C CH2 0.000 -10.991 0.257 -2.662
OBN H22A H H 0.000 -11.544 0.589 -3.544
OBN H21 H H 0.000 -10.047 -0.193 -2.974
OBN O3 O O2 0.000 -13.057 -0.187 -1.491
OBN "C1'" C CH1 0.000 -14.027 -1.238 -1.467
OBN "H1'" H H 0.000 -13.612 -2.106 -0.936
OBN "O5'" O O2 0.000 -14.353 -1.611 -2.803
OBN "C5'" C CH1 0.000 -14.715 -0.425 -3.507
OBN "H5'" H H 0.000 -13.923 0.328 -3.386
OBN "C6'" C CH3 0.000 -14.888 -0.748 -4.993
OBN "H6'3" H H 0.000 -15.652 -1.473 -5.112
OBN "H6'2" H H 0.000 -15.154 0.133 -5.519
OBN "H6'1" H H 0.000 -13.979 -1.128 -5.382
OBN "C4'" C CH1 0.000 -16.029 0.126 -2.950
OBN "H4'" H H 0.000 -16.817 -0.634 -3.047
OBN "O4'" O OH1 0.000 -16.403 1.297 -3.677
OBN "HO4'" H H 0.000 -16.524 1.072 -4.609
OBN "C3'" C CH1 0.000 -15.836 0.479 -1.472
OBN "H3'" H H 0.000 -15.124 1.312 -1.382
OBN "O3'" O OH1 0.000 -17.088 0.855 -0.897
OBN "HO3'" H H 0.000 -16.963 1.064 0.038
OBN "C2'" C CH1 0.000 -15.284 -0.751 -0.743
OBN "H2'" H H 0.000 -15.031 -0.483 0.292
OBN "O2'" O OH1 0.000 -16.267 -1.789 -0.742
OBN "HO2'" H H 0.000 -15.914 -2.566 -0.288
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
OBN O23 n/a C23 START
OBN C23 O23 C22 .
OBN O21 C23 C21 .
OBN C21 O21 H211 .
OBN H212 C21 . .
OBN H211 C21 . .
OBN C22 C23 C20 .
OBN H22 C22 . .
OBN C20 C22 C17 .
OBN C17 C20 C13 .
OBN H17 C17 . .
OBN C16 C17 C15 .
OBN H161 C16 . .
OBN H162 C16 . .
OBN C15 C16 C14 .
OBN H151 C15 . .
OBN H152 C15 . .
OBN C14 C15 C8 .
OBN O14 C14 HOF .
OBN HOF O14 . .
OBN C8 C14 C7 .
OBN H8 C8 . .
OBN C7 C8 C6 .
OBN H71 C7 . .
OBN H72 C7 . .
OBN C6 C7 H61 .
OBN H62 C6 . .
OBN H61 C6 . .
OBN C13 C17 C12 .
OBN C18 C13 H181 .
OBN H183 C18 . .
OBN H182 C18 . .
OBN H181 C18 . .
OBN C12 C13 C11 .
OBN H121 C12 . .
OBN H122 C12 . .
OBN C11 C12 C9 .
OBN H11 C11 . .
OBN O11 C11 HOE .
OBN HOE O11 . .
OBN C9 C11 C10 .
OBN H9 C9 . .
OBN C10 C9 C5 .
OBN C1 C10 O1 .
OBN H1 C1 . .
OBN O1 C1 HO1 .
OBN HO1 O1 . .
OBN C19 C10 O19 .
OBN H191 C19 . .
OBN H192 C19 . .
OBN O19 C19 HON .
OBN HON O19 . .
OBN C5 C10 C4 .
OBN O5 C5 HO5 .
OBN HO5 O5 . .
OBN C4 C5 C3 .
OBN H41 C4 . .
OBN H42 C4 . .
OBN C3 C4 O3 .
OBN H3 C3 . .
OBN C2 C3 H21 .
OBN H22A C2 . .
OBN H21 C2 . .
OBN O3 C3 "C1'" .
OBN "C1'" O3 "O5'" .
OBN "H1'" "C1'" . .
OBN "O5'" "C1'" "C5'" .
OBN "C5'" "O5'" "C4'" .
OBN "H5'" "C5'" . .
OBN "C6'" "C5'" "H6'1" .
OBN "H6'3" "C6'" . .
OBN "H6'2" "C6'" . .
OBN "H6'1" "C6'" . .
OBN "C4'" "C5'" "C3'" .
OBN "H4'" "C4'" . .
OBN "O4'" "C4'" "HO4'" .
OBN "HO4'" "O4'" . .
OBN "C3'" "C4'" "C2'" .
OBN "H3'" "C3'" . .
OBN "O3'" "C3'" "HO3'" .
OBN "HO3'" "O3'" . .
OBN "C2'" "C3'" "O2'" .
OBN "H2'" "C2'" . .
OBN "O2'" "C2'" "HO2'" .
OBN "HO2'" "O2'" . END
OBN C1 C2 . ADD
OBN C5 C6 . ADD
OBN C8 C9 . ADD
OBN C13 C14 . ADD
OBN C20 C21 . ADD
OBN "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
OBN C1 C2 single 1.524 0.020
OBN C1 C10 single 1.524 0.020
OBN O1 C1 single 1.432 0.020
OBN H1 C1 single 1.099 0.020
OBN C2 C3 single 1.524 0.020
OBN H21 C2 single 1.092 0.020
OBN H22A C2 single 1.092 0.020
OBN C3 C4 single 1.524 0.020
OBN O3 C3 single 1.426 0.020
OBN H3 C3 single 1.099 0.020
OBN C4 C5 single 1.524 0.020
OBN H41 C4 single 1.092 0.020
OBN H42 C4 single 1.092 0.020
OBN C5 C6 single 1.524 0.020
OBN C5 C10 single 1.524 0.020
OBN O5 C5 single 1.432 0.020
OBN C6 C7 single 1.524 0.020
OBN H61 C6 single 1.092 0.020
OBN H62 C6 single 1.092 0.020
OBN C7 C8 single 1.524 0.020
OBN H71 C7 single 1.092 0.020
OBN H72 C7 single 1.092 0.020
OBN C8 C9 single 1.524 0.020
OBN C8 C14 single 1.524 0.020
OBN H8 C8 single 1.099 0.020
OBN C10 C9 single 1.524 0.020
OBN C9 C11 single 1.524 0.020
OBN H9 C9 single 1.099 0.020
OBN C19 C10 single 1.524 0.020
OBN C11 C12 single 1.524 0.020
OBN O11 C11 single 1.432 0.020
OBN H11 C11 single 1.099 0.020
OBN C12 C13 single 1.524 0.020
OBN H121 C12 single 1.092 0.020
OBN H122 C12 single 1.092 0.020
OBN C13 C14 single 1.524 0.020
OBN C13 C17 single 1.524 0.020
OBN C18 C13 single 1.524 0.020
OBN C14 C15 single 1.524 0.020
OBN O14 C14 single 1.432 0.020
OBN C15 C16 single 1.524 0.020
OBN H151 C15 single 1.092 0.020
OBN H152 C15 single 1.092 0.020
OBN C16 C17 single 1.524 0.020
OBN H161 C16 single 1.092 0.020
OBN H162 C16 single 1.092 0.020
OBN C17 C20 single 1.500 0.020
OBN H17 C17 single 1.099 0.020
OBN H181 C18 single 1.059 0.020
OBN H182 C18 single 1.059 0.020
OBN H183 C18 single 1.059 0.020
OBN O19 C19 single 1.432 0.020
OBN H191 C19 single 1.092 0.020
OBN H192 C19 single 1.092 0.020
OBN C20 C21 single 1.510 0.020
OBN C20 C22 double 1.340 0.020
OBN C21 O21 single 1.426 0.020
OBN H211 C21 single 1.092 0.020
OBN H212 C21 single 1.092 0.020
OBN C22 C23 single 1.475 0.020
OBN H22 C22 single 1.077 0.020
OBN O21 C23 deloc 1.454 0.020
OBN C23 O23 deloc 1.220 0.020
OBN "C1'" "C2'" single 1.524 0.020
OBN "C1'" O3 single 1.426 0.020
OBN "O5'" "C1'" single 1.426 0.020
OBN "H1'" "C1'" single 1.099 0.020
OBN "C2'" "C3'" single 1.524 0.020
OBN "O2'" "C2'" single 1.432 0.020
OBN "H2'" "C2'" single 1.099 0.020
OBN "C3'" "C4'" single 1.524 0.020
OBN "O3'" "C3'" single 1.432 0.020
OBN "H3'" "C3'" single 1.099 0.020
OBN "C4'" "C5'" single 1.524 0.020
OBN "O4'" "C4'" single 1.432 0.020
OBN "H4'" "C4'" single 1.099 0.020
OBN "C6'" "C5'" single 1.524 0.020
OBN "C5'" "O5'" single 1.426 0.020
OBN "H5'" "C5'" single 1.099 0.020
OBN "H6'1" "C6'" single 1.059 0.020
OBN "H6'2" "C6'" single 1.059 0.020
OBN "H6'3" "C6'" single 1.059 0.020
OBN HO1 O1 single 0.967 0.020
OBN HO5 O5 single 0.967 0.020
OBN HOE O11 single 0.967 0.020
OBN HOF O14 single 0.967 0.020
OBN HON O19 single 0.967 0.020
OBN "HO2'" "O2'" single 0.967 0.020
OBN "HO3'" "O3'" single 0.967 0.020
OBN "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
OBN O23 C23 O21 119.000 3.000
OBN O23 C23 C22 120.500 3.000
OBN O21 C23 C22 120.000 3.000
OBN C23 O21 C21 120.000 3.000
OBN O21 C21 H212 109.470 3.000
OBN O21 C21 H211 109.470 3.000
OBN O21 C21 C20 109.470 3.000
OBN H212 C21 H211 107.900 3.000
OBN H212 C21 C20 109.470 3.000
OBN H211 C21 C20 109.470 3.000
OBN C23 C22 H22 120.000 3.000
OBN C23 C22 C20 120.000 3.000
OBN H22 C22 C20 120.000 3.000
OBN C22 C20 C17 120.000 3.000
OBN C22 C20 C21 120.000 3.000
OBN C17 C20 C21 120.000 3.000
OBN C20 C17 H17 108.810 3.000
OBN C20 C17 C16 109.470 3.000
OBN C20 C17 C13 109.470 3.000
OBN H17 C17 C16 108.340 3.000
OBN H17 C17 C13 108.340 3.000
OBN C16 C17 C13 111.000 3.000
OBN C17 C16 H161 109.470 3.000
OBN C17 C16 H162 109.470 3.000
OBN C17 C16 C15 111.000 3.000
OBN H161 C16 H162 107.900 3.000
OBN H161 C16 C15 109.470 3.000
OBN H162 C16 C15 109.470 3.000
OBN C16 C15 H151 109.470 3.000
OBN C16 C15 H152 109.470 3.000
OBN C16 C15 C14 111.000 3.000
OBN H151 C15 H152 107.900 3.000
OBN H151 C15 C14 109.470 3.000
OBN H152 C15 C14 109.470 3.000
OBN C15 C14 O14 109.470 3.000
OBN C15 C14 C8 111.000 3.000
OBN C15 C14 C13 111.000 3.000
OBN O14 C14 C8 109.470 3.000
OBN O14 C14 C13 109.470 3.000
OBN C8 C14 C13 111.000 3.000
OBN C14 O14 HOF 109.470 3.000
OBN C14 C8 H8 108.340 3.000
OBN C14 C8 C7 111.000 3.000
OBN C14 C8 C9 111.000 3.000
OBN H8 C8 C7 108.340 3.000
OBN H8 C8 C9 108.340 3.000
OBN C7 C8 C9 111.000 3.000
OBN C8 C7 H71 109.470 3.000
OBN C8 C7 H72 109.470 3.000
OBN C8 C7 C6 111.000 3.000
OBN H71 C7 H72 107.900 3.000
OBN H71 C7 C6 109.470 3.000
OBN H72 C7 C6 109.470 3.000
OBN C7 C6 H62 109.470 3.000
OBN C7 C6 H61 109.470 3.000
OBN C7 C6 C5 111.000 3.000
OBN H62 C6 H61 107.900 3.000
OBN H62 C6 C5 109.470 3.000
OBN H61 C6 C5 109.470 3.000
OBN C17 C13 C18 111.000 3.000
OBN C17 C13 C12 111.000 3.000
OBN C17 C13 C14 111.000 3.000
OBN C18 C13 C12 111.000 3.000
OBN C18 C13 C14 111.000 3.000
OBN C12 C13 C14 111.000 3.000
OBN C13 C18 H183 109.470 3.000
OBN C13 C18 H182 109.470 3.000
OBN C13 C18 H181 109.470 3.000
OBN H183 C18 H182 109.470 3.000
OBN H183 C18 H181 109.470 3.000
OBN H182 C18 H181 109.470 3.000
OBN C13 C12 H121 109.470 3.000
OBN C13 C12 H122 109.470 3.000
OBN C13 C12 C11 111.000 3.000
OBN H121 C12 H122 107.900 3.000
OBN H121 C12 C11 109.470 3.000
OBN H122 C12 C11 109.470 3.000
OBN C12 C11 H11 108.340 3.000
OBN C12 C11 O11 109.470 3.000
OBN C12 C11 C9 111.000 3.000
OBN H11 C11 O11 109.470 3.000
OBN H11 C11 C9 108.340 3.000
OBN O11 C11 C9 109.470 3.000
OBN C11 O11 HOE 109.470 3.000
OBN C11 C9 H9 108.340 3.000
OBN C11 C9 C10 111.000 3.000
OBN C11 C9 C8 111.000 3.000
OBN H9 C9 C10 108.340 3.000
OBN H9 C9 C8 108.340 3.000
OBN C10 C9 C8 111.000 3.000
OBN C9 C10 C1 111.000 3.000
OBN C9 C10 C19 111.000 3.000
OBN C9 C10 C5 111.000 3.000
OBN C1 C10 C19 111.000 3.000
OBN C1 C10 C5 111.000 3.000
OBN C19 C10 C5 111.000 3.000
OBN C10 C1 H1 108.340 3.000
OBN C10 C1 O1 109.470 3.000
OBN C10 C1 C2 111.000 3.000
OBN H1 C1 O1 109.470 3.000
OBN H1 C1 C2 108.340 3.000
OBN O1 C1 C2 109.470 3.000
OBN C1 O1 HO1 109.470 3.000
OBN C10 C19 H191 109.470 3.000
OBN C10 C19 H192 109.470 3.000
OBN C10 C19 O19 109.470 3.000
OBN H191 C19 H192 107.900 3.000
OBN H191 C19 O19 109.470 3.000
OBN H192 C19 O19 109.470 3.000
OBN C19 O19 HON 109.470 3.000
OBN C10 C5 O5 109.470 3.000
OBN C10 C5 C4 111.000 3.000
OBN C10 C5 C6 111.000 3.000
OBN O5 C5 C4 109.470 3.000
OBN O5 C5 C6 109.470 3.000
OBN C4 C5 C6 111.000 3.000
OBN C5 O5 HO5 109.470 3.000
OBN C5 C4 H41 109.470 3.000
OBN C5 C4 H42 109.470 3.000
OBN C5 C4 C3 111.000 3.000
OBN H41 C4 H42 107.900 3.000
OBN H41 C4 C3 109.470 3.000
OBN H42 C4 C3 109.470 3.000
OBN C4 C3 H3 108.340 3.000
OBN C4 C3 C2 109.470 3.000
OBN C4 C3 O3 109.470 3.000
OBN H3 C3 C2 108.340 3.000
OBN H3 C3 O3 109.470 3.000
OBN C2 C3 O3 109.470 3.000
OBN C3 C2 H22A 109.470 3.000
OBN C3 C2 H21 109.470 3.000
OBN C3 C2 C1 111.000 3.000
OBN H22A C2 H21 107.900 3.000
OBN H22A C2 C1 109.470 3.000
OBN H21 C2 C1 109.470 3.000
OBN C3 O3 "C1'" 111.800 3.000
OBN O3 "C1'" "H1'" 109.470 3.000
OBN O3 "C1'" "O5'" 109.470 3.000
OBN O3 "C1'" "C2'" 109.470 3.000
OBN "H1'" "C1'" "O5'" 109.470 3.000
OBN "H1'" "C1'" "C2'" 108.340 3.000
OBN "O5'" "C1'" "C2'" 109.470 3.000
OBN "C1'" "O5'" "C5'" 111.800 3.000
OBN "O5'" "C5'" "H5'" 109.470 3.000
OBN "O5'" "C5'" "C6'" 109.470 3.000
OBN "O5'" "C5'" "C4'" 109.470 3.000
OBN "H5'" "C5'" "C6'" 108.340 3.000
OBN "H5'" "C5'" "C4'" 108.340 3.000
OBN "C6'" "C5'" "C4'" 111.000 3.000
OBN "C5'" "C6'" "H6'3" 109.470 3.000
OBN "C5'" "C6'" "H6'2" 109.470 3.000
OBN "C5'" "C6'" "H6'1" 109.470 3.000
OBN "H6'3" "C6'" "H6'2" 109.470 3.000
OBN "H6'3" "C6'" "H6'1" 109.470 3.000
OBN "H6'2" "C6'" "H6'1" 109.470 3.000
OBN "C5'" "C4'" "H4'" 108.340 3.000
OBN "C5'" "C4'" "O4'" 109.470 3.000
OBN "C5'" "C4'" "C3'" 111.000 3.000
OBN "H4'" "C4'" "O4'" 109.470 3.000
OBN "H4'" "C4'" "C3'" 108.340 3.000
OBN "O4'" "C4'" "C3'" 109.470 3.000
OBN "C4'" "O4'" "HO4'" 109.470 3.000
OBN "C4'" "C3'" "H3'" 108.340 3.000
OBN "C4'" "C3'" "O3'" 109.470 3.000
OBN "C4'" "C3'" "C2'" 111.000 3.000
OBN "H3'" "C3'" "O3'" 109.470 3.000
OBN "H3'" "C3'" "C2'" 108.340 3.000
OBN "O3'" "C3'" "C2'" 109.470 3.000
OBN "C3'" "O3'" "HO3'" 109.470 3.000
OBN "C3'" "C2'" "H2'" 108.340 3.000
OBN "C3'" "C2'" "O2'" 109.470 3.000
OBN "C3'" "C2'" "C1'" 111.000 3.000
OBN "H2'" "C2'" "O2'" 109.470 3.000
OBN "H2'" "C2'" "C1'" 108.340 3.000
OBN "O2'" "C2'" "C1'" 109.470 3.000
OBN "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
OBN var_1 O23 C23 O21 C21 180.000 20.000 1
OBN var_2 C23 O21 C21 C20 0.000 20.000 1
OBN var_3 O23 C23 C22 C20 180.000 20.000 1
OBN var_4 C23 C22 C20 C17 180.000 20.000 1
OBN var_5 C22 C20 C21 O21 0.000 20.000 3
OBN var_6 C22 C20 C17 C13 -113.482 20.000 3
OBN var_7 C20 C17 C16 C15 120.000 20.000 3
OBN var_8 C17 C16 C15 C14 -30.000 20.000 3
OBN var_9 C16 C15 C14 C8 150.000 20.000 1
OBN var_10 C15 C14 O14 HOF -61.500 20.000 1
OBN var_11 C15 C14 C8 C7 60.000 20.000 1
OBN var_12 C14 C8 C9 C11 -60.000 20.000 3
OBN var_13 C14 C8 C7 C6 180.000 20.000 3
OBN var_14 C8 C7 C6 C5 60.000 20.000 3
OBN var_15 C20 C17 C13 C12 150.000 20.000 1
OBN var_16 C17 C13 C14 C15 -30.000 20.000 1
OBN var_17 C17 C13 C18 H181 53.007 20.000 1
OBN var_18 C17 C13 C12 C11 180.000 20.000 1
OBN var_19 C13 C12 C11 C9 -60.000 20.000 3
OBN var_20 C12 C11 O11 HOE -60.761 20.000 1
OBN var_21 C12 C11 C9 C10 180.000 20.000 3
OBN var_22 C11 C9 C10 C5 180.000 20.000 1
OBN var_23 C9 C10 C1 O1 180.000 20.000 1
OBN var_24 C10 C1 C2 C3 60.000 20.000 3
OBN var_25 C10 C1 O1 HO1 -177.672 20.000 1
OBN var_26 C9 C10 C19 O19 179.982 20.000 1
OBN var_27 C10 C19 O19 HON 179.994 20.000 1
OBN var_28 C9 C10 C5 C4 -60.000 20.000 1
OBN var_29 C10 C5 C6 C7 -60.000 20.000 1
OBN var_30 C10 C5 O5 HO5 176.991 20.000 1
OBN var_31 C10 C5 C4 C3 -60.000 20.000 1
OBN var_32 C5 C4 C3 O3 -60.000 20.000 3
OBN var_33 C4 C3 C2 C1 -60.000 20.000 3
OBN var_34 C4 C3 O3 "C1'" -90.668 20.000 1
OBN var_35 C3 O3 "C1'" "O5'" -72.398 20.000 1
OBN var_36 O3 "C1'" "C2'" "C3'" 60.000 20.000 3
OBN var_37 O3 "C1'" "O5'" "C5'" -60.000 20.000 1
OBN var_38 "C1'" "O5'" "C5'" "C4'" -60.000 20.000 1
OBN var_39 "O5'" "C5'" "C6'" "H6'1" -59.839 20.000 3
OBN var_40 "O5'" "C5'" "C4'" "C3'" 60.000 20.000 3
OBN var_41 "C5'" "C4'" "O4'" "HO4'" 60.419 20.000 1
OBN var_42 "C5'" "C4'" "C3'" "C2'" -60.000 20.000 3
OBN var_43 "C4'" "C3'" "O3'" "HO3'" 179.173 20.000 1
OBN var_44 "C4'" "C3'" "C2'" "O2'" -60.000 20.000 3
OBN var_45 "C3'" "C2'" "O2'" "HO2'" 179.590 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
OBN chir_01 C1 C2 C10 O1 positiv
OBN chir_02 C3 C2 C4 O3 negativ
OBN chir_03 C5 C4 C6 C10 negativ
OBN chir_04 C8 C7 C9 C14 positiv
OBN chir_05 C9 C8 C10 C11 negativ
OBN chir_06 C10 C1 C5 C9 negativ
OBN chir_07 C11 C9 C12 O11 negativ
OBN chir_08 C13 C12 C14 C17 negativ
OBN chir_09 C14 C8 C13 C15 positiv
OBN chir_10 C17 C13 C16 C20 positiv
OBN chir_11 "C1'" "C2'" O3 "O5'" positiv
OBN chir_12 "C2'" "C1'" "C3'" "O2'" negativ
OBN chir_13 "C3'" "C2'" "C4'" "O3'" negativ
OBN chir_14 "C4'" "C3'" "C5'" "O4'" positiv
OBN chir_15 "C5'" "C4'" "C6'" "O5'" positiv
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
OBN plan-1 C20 0.020
OBN plan-1 C17 0.020
OBN plan-1 C21 0.020
OBN plan-1 C22 0.020
OBN plan-1 H22 0.020
OBN plan-2 C22 0.020
OBN plan-2 C20 0.020
OBN plan-2 C23 0.020
OBN plan-2 H22 0.020
OBN plan-3 C23 0.020
OBN plan-3 C22 0.020
OBN plan-3 O21 0.020
OBN plan-3 O23 0.020
OBN plan-3 H22 0.020
# ------------------------------------------------------
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