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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
ADQ ADQ 'ADENOSINE-5'-DIPHOSPHATE-GLUCOSE ' non-polymer 61 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADQ
#
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
ADQ O2A O OP -0.500 0.000 0.000 0.000
ADQ PA P P 0.000 -1.206 -0.644 -0.573
ADQ O1A O OP -0.500 -0.979 -0.928 -2.011
ADQ O3A O O2 0.000 -1.500 -2.021 0.206
ADQ PB P P 0.000 -0.205 -2.956 0.006
ADQ O2B O OP -0.500 0.986 -2.276 0.570
ADQ O3B O O2 0.000 -0.431 -4.357 0.763
ADQ "C1'" C CH1 0.000 0.745 -5.138 0.550
ADQ "H1'" H H 0.000 1.193 -4.868 -0.417
ADQ "O5'" O O2 0.000 1.682 -4.879 1.594
ADQ "C5'" C CH1 0.000 1.006 -5.071 2.836
ADQ "H5'" H H 0.000 0.082 -4.476 2.846
ADQ "C6'" C CH2 0.000 1.914 -4.622 3.983
ADQ "H6'1" H H 0.000 2.832 -5.213 3.973
ADQ "H6'2" H H 0.000 1.398 -4.770 4.934
ADQ "O6'" O OH1 0.000 2.234 -3.238 3.823
ADQ "HO6'" H H 0.000 2.807 -2.955 4.548
ADQ "C4'" C CH1 0.000 0.661 -6.551 3.014
ADQ "H4'" H H 0.000 1.581 -7.150 2.981
ADQ "O4'" O OH1 0.000 0.010 -6.742 4.271
ADQ "HO4'" H H 0.000 -0.209 -7.677 4.381
ADQ "C3'" C CH1 0.000 -0.275 -6.984 1.878
ADQ "H3'" H H 0.000 -1.236 -6.460 1.973
ADQ "O3'" O OH1 0.000 -0.489 -8.396 1.947
ADQ HO3A H H 0.000 -1.079 -8.667 1.231
ADQ "C2'" C CH1 0.000 0.378 -6.623 0.542
ADQ "H2'" H H 0.000 1.286 -7.226 0.402
ADQ "O2'" O OH1 0.000 -0.538 -6.884 -0.523
ADQ HO2A H H 0.000 -0.124 -6.655 -1.366
ADQ O1B O OP -0.500 0.007 -3.205 -1.441
ADQ O5D O O2 0.000 -2.467 0.342 -0.415
ADQ C5D C CH2 0.000 -2.147 1.541 -1.125
ADQ "H5'1" H H 0.000 -1.969 1.303 -2.176
ADQ "H5'2" H H 0.000 -1.247 1.987 -0.697
ADQ C4D C CH1 0.000 -3.311 2.527 -1.013
ADQ H4D H H 0.000 -4.220 2.097 -1.454
ADQ C3D C CH1 0.000 -2.957 3.861 -1.706
ADQ H3D H H 0.000 -1.868 3.998 -1.746
ADQ O3D O OH1 0.000 -3.516 3.905 -3.021
ADQ "HO3'" H H 0.000 -3.285 4.745 -3.440
ADQ C2D C CH1 0.000 -3.606 4.937 -0.804
ADQ H2D H H 0.000 -2.839 5.609 -0.395
ADQ O2D O OH1 0.000 -4.582 5.681 -1.536
ADQ "HO2'" H H 0.000 -4.154 6.133 -2.276
ADQ C1D C CH1 0.000 -4.271 4.124 0.328
ADQ H1D H H 0.000 -5.329 3.940 0.095
ADQ O4D O O2 0.000 -3.540 2.879 0.369
ADQ N9 N NR5 0.000 -4.145 4.831 1.604
ADQ C4 C CR56 0.000 -5.049 5.717 2.133
ADQ C5 C CR56 0.000 -4.507 6.140 3.359
ADQ N7 N NRD5 0.000 -3.326 5.495 3.514
ADQ C8 C CR15 0.000 -3.111 4.729 2.484
ADQ H8 H H 0.000 -2.238 4.102 2.347
ADQ N3 N NRD6 0.000 -6.223 6.206 1.745
ADQ C2 C CR16 0.000 -6.871 7.070 2.495
ADQ H2 H H 0.000 -7.824 7.450 2.148
ADQ N1 N NRD6 0.000 -6.404 7.493 3.656
ADQ C6 C CR6 0.000 -5.239 7.059 4.128
ADQ N6 N NH2 0.000 -4.758 7.507 5.345
ADQ HN62 H H 0.000 -3.868 7.173 5.702
ADQ HN61 H H 0.000 -5.289 8.174 5.895
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
ADQ O2A n/a PA START
ADQ PA O2A O5D .
ADQ O1A PA . .
ADQ O3A PA PB .
ADQ PB O3A O1B .
ADQ O2B PB . .
ADQ O3B PB "C1'" .
ADQ "C1'" O3B "O5'" .
ADQ "H1'" "C1'" . .
ADQ "O5'" "C1'" "C5'" .
ADQ "C5'" "O5'" "C4'" .
ADQ "H5'" "C5'" . .
ADQ "C6'" "C5'" "O6'" .
ADQ "H6'1" "C6'" . .
ADQ "H6'2" "C6'" . .
ADQ "O6'" "C6'" "HO6'" .
ADQ "HO6'" "O6'" . .
ADQ "C4'" "C5'" "C3'" .
ADQ "H4'" "C4'" . .
ADQ "O4'" "C4'" "HO4'" .
ADQ "HO4'" "O4'" . .
ADQ "C3'" "C4'" "C2'" .
ADQ "H3'" "C3'" . .
ADQ "O3'" "C3'" HO3A .
ADQ HO3A "O3'" . .
ADQ "C2'" "C3'" "O2'" .
ADQ "H2'" "C2'" . .
ADQ "O2'" "C2'" HO2A .
ADQ HO2A "O2'" . .
ADQ O1B PB . .
ADQ O5D PA C5D .
ADQ C5D O5D C4D .
ADQ "H5'1" C5D . .
ADQ "H5'2" C5D . .
ADQ C4D C5D C3D .
ADQ H4D C4D . .
ADQ C3D C4D C2D .
ADQ H3D C3D . .
ADQ O3D C3D "HO3'" .
ADQ "HO3'" O3D . .
ADQ C2D C3D C1D .
ADQ H2D C2D . .
ADQ O2D C2D "HO2'" .
ADQ "HO2'" O2D . .
ADQ C1D C2D N9 .
ADQ H1D C1D . .
ADQ O4D C1D . .
ADQ N9 C1D C4 .
ADQ C4 N9 N3 .
ADQ C5 C4 N7 .
ADQ N7 C5 C8 .
ADQ C8 N7 H8 .
ADQ H8 C8 . .
ADQ N3 C4 C2 .
ADQ C2 N3 N1 .
ADQ H2 C2 . .
ADQ N1 C2 C6 .
ADQ C6 N1 N6 .
ADQ N6 C6 HN61 .
ADQ HN62 N6 . .
ADQ HN61 N6 . END
ADQ C4D O4D . ADD
ADQ N9 C8 . ADD
ADQ C5 C6 . ADD
ADQ "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
ADQ O1B PB deloc 1.510 0.020
ADQ O2B PB deloc 1.510 0.020
ADQ O3B PB single 1.610 0.020
ADQ PB O3A single 1.610 0.020
ADQ "C1'" O3B single 1.426 0.020
ADQ O1A PA deloc 1.510 0.020
ADQ PA O2A deloc 1.510 0.020
ADQ O3A PA single 1.610 0.020
ADQ O5D PA single 1.610 0.020
ADQ C5D O5D single 1.426 0.020
ADQ C4D C5D single 1.524 0.020
ADQ "H5'1" C5D single 1.092 0.020
ADQ "H5'2" C5D single 1.092 0.020
ADQ C4D O4D single 1.426 0.020
ADQ C3D C4D single 1.524 0.020
ADQ H4D C4D single 1.099 0.020
ADQ O4D C1D single 1.426 0.020
ADQ O3D C3D single 1.432 0.020
ADQ C2D C3D single 1.524 0.020
ADQ H3D C3D single 1.099 0.020
ADQ "HO3'" O3D single 0.967 0.020
ADQ O2D C2D single 1.432 0.020
ADQ C1D C2D single 1.524 0.020
ADQ H2D C2D single 1.099 0.020
ADQ "HO2'" O2D single 0.967 0.020
ADQ N9 C1D single 1.485 0.020
ADQ H1D C1D single 1.099 0.020
ADQ N9 C8 single 1.337 0.020
ADQ C4 N9 single 1.337 0.020
ADQ C8 N7 double 1.350 0.020
ADQ H8 C8 single 1.083 0.020
ADQ N7 C5 single 1.350 0.020
ADQ C5 C6 single 1.490 0.020
ADQ C5 C4 double 1.490 0.020
ADQ N6 C6 single 1.355 0.020
ADQ C6 N1 double 1.350 0.020
ADQ HN61 N6 single 1.010 0.020
ADQ HN62 N6 single 1.010 0.020
ADQ N1 C2 single 1.337 0.020
ADQ C2 N3 double 1.337 0.020
ADQ H2 C2 single 1.083 0.020
ADQ N3 C4 single 1.355 0.020
ADQ "C1'" "C2'" single 1.524 0.020
ADQ "O5'" "C1'" single 1.426 0.020
ADQ "H1'" "C1'" single 1.099 0.020
ADQ "C2'" "C3'" single 1.524 0.020
ADQ "O2'" "C2'" single 1.432 0.020
ADQ "H2'" "C2'" single 1.099 0.020
ADQ "C3'" "C4'" single 1.524 0.020
ADQ "O3'" "C3'" single 1.432 0.020
ADQ "H3'" "C3'" single 1.099 0.020
ADQ "C4'" "C5'" single 1.524 0.020
ADQ "O4'" "C4'" single 1.432 0.020
ADQ "H4'" "C4'" single 1.099 0.020
ADQ "C6'" "C5'" single 1.524 0.020
ADQ "C5'" "O5'" single 1.426 0.020
ADQ "H5'" "C5'" single 1.099 0.020
ADQ "O6'" "C6'" single 1.432 0.020
ADQ "H6'1" "C6'" single 1.092 0.020
ADQ "H6'2" "C6'" single 1.092 0.020
ADQ HO2A "O2'" single 0.967 0.020
ADQ HO3A "O3'" single 0.967 0.020
ADQ "HO4'" "O4'" single 0.967 0.020
ADQ "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
ADQ O2A PA O1A 119.900 3.000
ADQ O2A PA O3A 108.200 3.000
ADQ O2A PA O5D 108.200 3.000
ADQ O1A PA O3A 108.200 3.000
ADQ O1A PA O5D 108.200 3.000
ADQ O3A PA O5D 102.600 3.000
ADQ PA O3A PB 120.500 3.000
ADQ O3A PB O3B 102.600 3.000
ADQ O3A PB O2B 108.200 3.000
ADQ O3A PB O1B 108.200 3.000
ADQ O3B PB O2B 108.200 3.000
ADQ O3B PB O1B 108.200 3.000
ADQ O2B PB O1B 119.900 3.000
ADQ PB O3B "C1'" 120.500 3.000
ADQ O3B "C1'" "H1'" 109.470 3.000
ADQ O3B "C1'" "O5'" 109.470 3.000
ADQ O3B "C1'" "C2'" 109.470 3.000
ADQ "H1'" "C1'" "O5'" 109.470 3.000
ADQ "H1'" "C1'" "C2'" 108.340 3.000
ADQ "O5'" "C1'" "C2'" 109.470 3.000
ADQ "C1'" "O5'" "C5'" 111.800 3.000
ADQ "O5'" "C5'" "H5'" 109.470 3.000
ADQ "O5'" "C5'" "C6'" 109.470 3.000
ADQ "O5'" "C5'" "C4'" 109.470 3.000
ADQ "H5'" "C5'" "C6'" 108.340 3.000
ADQ "H5'" "C5'" "C4'" 108.340 3.000
ADQ "C6'" "C5'" "C4'" 111.000 3.000
ADQ "C5'" "C6'" "H6'1" 109.470 3.000
ADQ "C5'" "C6'" "H6'2" 109.470 3.000
ADQ "C5'" "C6'" "O6'" 109.470 3.000
ADQ "H6'1" "C6'" "H6'2" 107.900 3.000
ADQ "H6'1" "C6'" "O6'" 109.470 3.000
ADQ "H6'2" "C6'" "O6'" 109.470 3.000
ADQ "C6'" "O6'" "HO6'" 109.470 3.000
ADQ "C5'" "C4'" "H4'" 108.340 3.000
ADQ "C5'" "C4'" "O4'" 109.470 3.000
ADQ "C5'" "C4'" "C3'" 111.000 3.000
ADQ "H4'" "C4'" "O4'" 109.470 3.000
ADQ "H4'" "C4'" "C3'" 108.340 3.000
ADQ "O4'" "C4'" "C3'" 109.470 3.000
ADQ "C4'" "O4'" "HO4'" 109.470 3.000
ADQ "C4'" "C3'" "H3'" 108.340 3.000
ADQ "C4'" "C3'" "O3'" 109.470 3.000
ADQ "C4'" "C3'" "C2'" 111.000 3.000
ADQ "H3'" "C3'" "O3'" 109.470 3.000
ADQ "H3'" "C3'" "C2'" 108.340 3.000
ADQ "O3'" "C3'" "C2'" 109.470 3.000
ADQ "C3'" "O3'" HO3A 109.470 3.000
ADQ "C3'" "C2'" "H2'" 108.340 3.000
ADQ "C3'" "C2'" "O2'" 109.470 3.000
ADQ "C3'" "C2'" "C1'" 111.000 3.000
ADQ "H2'" "C2'" "O2'" 109.470 3.000
ADQ "H2'" "C2'" "C1'" 108.340 3.000
ADQ "O2'" "C2'" "C1'" 109.470 3.000
ADQ "C2'" "O2'" HO2A 109.470 3.000
ADQ PA O5D C5D 120.500 3.000
ADQ O5D C5D "H5'1" 109.470 3.000
ADQ O5D C5D "H5'2" 109.470 3.000
ADQ O5D C5D C4D 109.470 3.000
ADQ "H5'1" C5D "H5'2" 107.900 3.000
ADQ "H5'1" C5D C4D 109.470 3.000
ADQ "H5'2" C5D C4D 109.470 3.000
ADQ C5D C4D H4D 108.340 3.000
ADQ C5D C4D C3D 111.000 3.000
ADQ C5D C4D O4D 109.470 3.000
ADQ H4D C4D C3D 108.340 3.000
ADQ H4D C4D O4D 109.470 3.000
ADQ C3D C4D O4D 109.470 3.000
ADQ C4D C3D H3D 108.340 3.000
ADQ C4D C3D O3D 109.470 3.000
ADQ C4D C3D C2D 111.000 3.000
ADQ H3D C3D O3D 109.470 3.000
ADQ H3D C3D C2D 108.340 3.000
ADQ O3D C3D C2D 109.470 3.000
ADQ C3D O3D "HO3'" 109.470 3.000
ADQ C3D C2D H2D 108.340 3.000
ADQ C3D C2D O2D 109.470 3.000
ADQ C3D C2D C1D 111.000 3.000
ADQ H2D C2D O2D 109.470 3.000
ADQ H2D C2D C1D 108.340 3.000
ADQ O2D C2D C1D 109.470 3.000
ADQ C2D O2D "HO2'" 109.470 3.000
ADQ C2D C1D H1D 108.340 3.000
ADQ C2D C1D O4D 109.470 3.000
ADQ C2D C1D N9 109.470 3.000
ADQ H1D C1D O4D 109.470 3.000
ADQ H1D C1D N9 109.470 3.000
ADQ O4D C1D N9 109.470 3.000
ADQ C1D O4D C4D 111.800 3.000
ADQ C1D N9 C4 126.000 3.000
ADQ C1D N9 C8 126.000 3.000
ADQ C4 N9 C8 108.000 3.000
ADQ N9 C4 C5 108.000 3.000
ADQ N9 C4 N3 132.000 3.000
ADQ C5 C4 N3 120.000 3.000
ADQ C4 C5 N7 108.000 3.000
ADQ C4 C5 C6 120.000 3.000
ADQ N7 C5 C6 132.000 3.000
ADQ C5 N7 C8 108.000 3.000
ADQ N7 C8 H8 126.000 3.000
ADQ N7 C8 N9 108.000 3.000
ADQ H8 C8 N9 126.000 3.000
ADQ C4 N3 C2 120.000 3.000
ADQ N3 C2 H2 120.000 3.000
ADQ N3 C2 N1 120.000 3.000
ADQ H2 C2 N1 120.000 3.000
ADQ C2 N1 C6 120.000 3.000
ADQ N1 C6 N6 120.000 3.000
ADQ N1 C6 C5 120.000 3.000
ADQ N6 C6 C5 120.000 3.000
ADQ C6 N6 HN62 120.000 3.000
ADQ C6 N6 HN61 120.000 3.000
ADQ HN62 N6 HN61 120.000 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
ADQ var_1 O2A PA O3A PB -60.036 20.000 1
ADQ var_2 PA O3A PB O1B -59.952 20.000 1
ADQ var_3 O3A PB O3B "C1'" -179.984 20.000 1
ADQ var_4 PB O3B "C1'" "O5'" 89.834 20.000 1
ADQ var_5 O3B "C1'" "C2'" "C3'" -60.000 20.000 3
ADQ var_6 O3B "C1'" "O5'" "C5'" 60.000 20.000 1
ADQ var_7 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
ADQ var_8 "O5'" "C5'" "C6'" "O6'" 59.993 20.000 3
ADQ var_9 "C5'" "C6'" "O6'" "HO6'" 179.975 20.000 1
ADQ var_10 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 3
ADQ var_11 "C5'" "C4'" "O4'" "HO4'" 179.896 20.000 1
ADQ var_12 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
ADQ var_13 "C4'" "C3'" "O3'" HO3A 179.934 20.000 1
ADQ var_14 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
ADQ var_15 "C3'" "C2'" "O2'" HO2A 179.964 20.000 1
ADQ var_16 O2A PA O5D C5D 60.039 20.000 1
ADQ var_17 PA O5D C5D C4D -179.979 20.000 1
ADQ var_18 O5D C5D C4D C3D 176.855 20.000 3
ADQ var_19 C5D C4D O4D C1D 150.000 20.000 1
ADQ var_20 C5D C4D C3D C2D -150.000 20.000 3
ADQ var_21 C4D C3D O3D "HO3'" -179.946 20.000 1
ADQ var_22 C4D C3D C2D C1D 0.000 20.000 3
ADQ var_23 C3D C2D O2D "HO2'" -61.394 20.000 1
ADQ var_24 C3D C2D C1D N9 150.000 20.000 3
ADQ var_25 C2D C1D O4D C4D -30.000 20.000 1
ADQ var_26 C2D C1D N9 C4 91.519 20.000 1
ADQ CONST_1 C1D N9 C8 N7 180.000 0.000 0
ADQ CONST_2 C1D N9 C4 N3 0.000 0.000 0
ADQ CONST_3 N9 C4 C5 N7 0.000 0.000 0
ADQ CONST_4 C4 C5 C6 N1 0.000 0.000 0
ADQ CONST_5 C4 C5 N7 C8 0.000 0.000 0
ADQ CONST_6 C5 N7 C8 N9 0.000 0.000 0
ADQ CONST_7 N9 C4 N3 C2 180.000 0.000 0
ADQ CONST_8 C4 N3 C2 N1 0.000 0.000 0
ADQ CONST_9 N3 C2 N1 C6 0.000 0.000 0
ADQ CONST_10 C2 N1 C6 N6 180.000 0.000 0
ADQ CONST_11 N1 C6 N6 HN61 -0.025 0.000 0
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
ADQ chir_01 C4D C5D O4D C3D negativ
ADQ chir_02 C3D C4D O3D C2D negativ
ADQ chir_03 C2D C3D O2D C1D negativ
ADQ chir_04 C1D O4D C2D N9 positiv
ADQ chir_05 "C1'" O3B "C2'" "O5'" positiv
ADQ chir_06 "C2'" "C1'" "C3'" "O2'" negativ
ADQ chir_07 "C3'" "C2'" "C4'" "O3'" positiv
ADQ chir_08 "C4'" "C3'" "C5'" "O4'" negativ
ADQ chir_09 "C5'" "C4'" "C6'" "O5'" 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
ADQ plan-1 N9 0.020
ADQ plan-1 C1D 0.020
ADQ plan-1 C8 0.020
ADQ plan-1 C4 0.020
ADQ plan-1 N7 0.020
ADQ plan-1 H8 0.020
ADQ plan-1 C5 0.020
ADQ plan-1 C6 0.020
ADQ plan-1 N1 0.020
ADQ plan-1 C2 0.020
ADQ plan-1 N3 0.020
ADQ plan-1 N6 0.020
ADQ plan-1 H2 0.020
ADQ plan-1 HN62 0.020
ADQ plan-1 HN61 0.020
ADQ plan-2 N6 0.020
ADQ plan-2 C6 0.020
ADQ plan-2 HN61 0.020
ADQ plan-2 HN62 0.020
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