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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
M24 M24 '"5'-O-[(R)-[({3-[5-(2-fluorophenyl)-' non-polymer 63 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M24
#
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
M24 F43 F F 0.000 0.000 0.000 0.000
M24 C42 C CR6 0.000 0.130 1.004 0.895
M24 C41 C CR16 0.000 1.384 1.494 1.210
M24 H41 H H 0.000 2.263 1.075 0.736
M24 C40 C CR16 0.000 1.517 2.517 2.130
M24 H40 H H 0.000 2.501 2.895 2.376
M24 C39 C CR16 0.000 0.399 3.062 2.738
M24 H39 H H 0.000 0.512 3.864 3.457
M24 C38 C CR16 0.000 -0.859 2.586 2.429
M24 H38 H H 0.000 -1.733 3.013 2.906
M24 C37 C CR6 0.000 -1.004 1.554 1.502
M24 C35 C CR5 0.000 -2.348 1.039 1.167
M24 O34 O O2 0.000 -2.635 0.053 0.304
M24 N33 N NRD5 0.000 -3.834 -0.123 0.260
M24 N36 N NRD5 0.000 -3.497 1.467 1.655
M24 C32 C CR5 0.000 -4.444 0.706 1.068
M24 C30 C CR6 0.000 -5.909 0.797 1.292
M24 C29 C CR16 0.000 -6.422 1.739 2.182
M24 H29 H H 0.000 -5.750 2.403 2.711
M24 C28 C CR16 0.000 -7.784 1.827 2.392
M24 H28 H H 0.000 -8.177 2.561 3.084
M24 C27 C CR16 0.000 -8.648 0.983 1.723
M24 H27 H H 0.000 -9.715 1.056 1.891
M24 C31 C CR16 0.000 -6.771 -0.061 0.617
M24 H31 H H 0.000 -6.376 -0.800 -0.068
M24 C26 C CR6 0.000 -8.145 0.035 0.827
M24 C24 C C 0.000 -9.069 -0.869 0.110
M24 O25 O O -0.500 -8.617 -1.717 -0.690
M24 O2P O O2 -0.500 -10.302 -0.785 0.304
M24 P P P 0.000 -11.337 -1.798 -0.500
M24 O1P O OP -0.500 -10.894 -3.190 -0.246
M24 O3P O OP -0.500 -11.238 -1.505 -1.951
M24 "O5'" O O2 0.000 -12.863 -1.624 -0.021
M24 "C5'" C CH2 0.000 -13.925 -2.460 -0.484
M24 "H5'" H H 0.000 -13.712 -3.498 -0.219
M24 "H5'A" H H 0.000 -14.009 -2.372 -1.569
M24 "C4'" C CH1 0.000 -15.239 -2.024 0.168
M24 "H4'" H H 0.000 -15.129 -1.983 1.260
M24 "C3'" C CH1 0.000 -16.379 -2.991 -0.223
M24 "H3'" H H 0.000 -16.147 -3.497 -1.171
M24 "O3'" O OH1 0.000 -16.601 -3.949 0.815
M24 "HO3'" H H 0.000 -17.356 -4.506 0.583
M24 "C2'" C CH1 0.000 -17.611 -2.073 -0.386
M24 "H2'" H H 0.000 -17.994 -2.122 -1.415
M24 "O2'" O OH1 0.000 -18.632 -2.435 0.547
M24 "HO2'" H H 0.000 -18.959 -3.321 0.339
M24 "O4'" O O2 0.000 -15.653 -0.740 -0.346
M24 "C1'" C CH1 0.000 -17.070 -0.661 -0.075
M24 "H1'" H H 0.000 -17.244 -0.408 0.980
M24 N9 N NR5 0.000 -17.702 0.331 -0.948
M24 C4 C CR56 0.000 -18.874 0.999 -0.703
M24 N3 N NRD6 0.000 -19.764 1.003 0.285
M24 C2 C CR16 0.000 -20.824 1.780 0.230
M24 H2 H H 0.000 -21.529 1.758 1.052
M24 C8 C CR15 0.000 -17.232 0.760 -2.155
M24 H8 H H 0.000 -16.319 0.416 -2.624
M24 N7 N NRD5 0.000 -18.042 1.645 -2.658
M24 C5 C CR56 0.000 -19.080 1.840 -1.810
M24 C6 C CR6 0.000 -20.227 2.652 -1.822
M24 N1 N NRD6 0.000 -21.060 2.587 -0.789
M24 N6 N NH2 0.000 -20.483 3.500 -2.886
M24 HN6A H H 0.000 -19.844 3.547 -3.674
M24 HN6 H H 0.000 -21.313 4.085 -2.891
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
M24 F43 n/a C42 START
M24 C42 F43 C37 .
M24 C41 C42 C40 .
M24 H41 C41 . .
M24 C40 C41 C39 .
M24 H40 C40 . .
M24 C39 C40 C38 .
M24 H39 C39 . .
M24 C38 C39 H38 .
M24 H38 C38 . .
M24 C37 C42 C35 .
M24 C35 C37 N36 .
M24 O34 C35 N33 .
M24 N33 O34 . .
M24 N36 C35 C32 .
M24 C32 N36 C30 .
M24 C30 C32 C31 .
M24 C29 C30 C28 .
M24 H29 C29 . .
M24 C28 C29 C27 .
M24 H28 C28 . .
M24 C27 C28 H27 .
M24 H27 C27 . .
M24 C31 C30 C26 .
M24 H31 C31 . .
M24 C26 C31 C24 .
M24 C24 C26 O2P .
M24 O25 C24 . .
M24 O2P C24 P .
M24 P O2P "O5'" .
M24 O1P P . .
M24 O3P P . .
M24 "O5'" P "C5'" .
M24 "C5'" "O5'" "C4'" .
M24 "H5'" "C5'" . .
M24 "H5'A" "C5'" . .
M24 "C4'" "C5'" "O4'" .
M24 "H4'" "C4'" . .
M24 "C3'" "C4'" "C2'" .
M24 "H3'" "C3'" . .
M24 "O3'" "C3'" "HO3'" .
M24 "HO3'" "O3'" . .
M24 "C2'" "C3'" "O2'" .
M24 "H2'" "C2'" . .
M24 "O2'" "C2'" "HO2'" .
M24 "HO2'" "O2'" . .
M24 "O4'" "C4'" "C1'" .
M24 "C1'" "O4'" N9 .
M24 "H1'" "C1'" . .
M24 N9 "C1'" C8 .
M24 C4 N9 N3 .
M24 N3 C4 C2 .
M24 C2 N3 H2 .
M24 H2 C2 . .
M24 C8 N9 N7 .
M24 H8 C8 . .
M24 N7 C8 C5 .
M24 C5 N7 C6 .
M24 C6 C5 N6 .
M24 N1 C6 . .
M24 N6 C6 HN6 .
M24 HN6A N6 . .
M24 HN6 N6 . END
M24 N1 C2 . ADD
M24 C4 C5 . ADD
M24 "C1'" "C2'" . ADD
M24 C26 C27 . ADD
M24 C32 N33 . ADD
M24 C37 C38 . 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
M24 "O5'" P single 1.610 0.020
M24 O1P P deloc 1.510 0.020
M24 P O2P single 1.610 0.020
M24 O3P P deloc 1.510 0.020
M24 N1 C2 double 1.337 0.020
M24 N1 C6 single 1.350 0.020
M24 C2 N3 single 1.337 0.020
M24 H2 C2 single 1.083 0.020
M24 N3 C4 double 1.355 0.020
M24 C4 C5 single 1.490 0.020
M24 C4 N9 single 1.337 0.020
M24 C6 C5 double 1.490 0.020
M24 C5 N7 single 1.350 0.020
M24 N6 C6 single 1.355 0.020
M24 HN6 N6 single 1.010 0.020
M24 HN6A N6 single 1.010 0.020
M24 N7 C8 double 1.350 0.020
M24 C8 N9 single 1.337 0.020
M24 H8 C8 single 1.083 0.020
M24 N9 "C1'" single 1.485 0.020
M24 "C1'" "C2'" single 1.524 0.020
M24 "C1'" "O4'" single 1.426 0.020
M24 "H1'" "C1'" single 1.099 0.020
M24 "O2'" "C2'" single 1.432 0.020
M24 "C2'" "C3'" single 1.524 0.020
M24 "H2'" "C2'" single 1.099 0.020
M24 "HO2'" "O2'" single 0.967 0.020
M24 O25 C24 deloc 1.220 0.020
M24 C24 C26 single 1.500 0.020
M24 O2P C24 deloc 1.454 0.020
M24 C26 C31 double 1.390 0.020
M24 C26 C27 single 1.390 0.020
M24 C27 C28 double 1.390 0.020
M24 H27 C27 single 1.083 0.020
M24 C28 C29 single 1.390 0.020
M24 H28 C28 single 1.083 0.020
M24 C29 C30 double 1.390 0.020
M24 H29 C29 single 1.083 0.020
M24 "O3'" "C3'" single 1.432 0.020
M24 "C3'" "C4'" single 1.524 0.020
M24 "H3'" "C3'" single 1.099 0.020
M24 "HO3'" "O3'" single 0.967 0.020
M24 C30 C32 single 1.490 0.020
M24 C31 C30 single 1.390 0.020
M24 H31 C31 single 1.083 0.020
M24 C32 N33 double 1.350 0.020
M24 C32 N36 single 1.350 0.020
M24 N33 O34 single 1.337 0.020
M24 O34 C35 single 1.370 0.020
M24 C35 C37 single 1.490 0.020
M24 N36 C35 double 1.350 0.020
M24 C37 C38 double 1.390 0.020
M24 C37 C42 single 1.487 0.020
M24 C38 C39 single 1.390 0.020
M24 H38 C38 single 1.083 0.020
M24 C39 C40 double 1.390 0.020
M24 H39 C39 single 1.083 0.020
M24 "O4'" "C4'" single 1.426 0.020
M24 "C4'" "C5'" single 1.524 0.020
M24 "H4'" "C4'" single 1.099 0.020
M24 C40 C41 single 1.390 0.020
M24 H40 C40 single 1.083 0.020
M24 C41 C42 double 1.390 0.020
M24 H41 C41 single 1.083 0.020
M24 C42 F43 single 1.345 0.020
M24 "C5'" "O5'" single 1.426 0.020
M24 "H5'" "C5'" single 1.092 0.020
M24 "H5'A" "C5'" single 1.092 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
M24 F43 C42 C41 120.000 3.000
M24 F43 C42 C37 120.000 3.000
M24 C41 C42 C37 120.000 3.000
M24 C42 C41 H41 120.000 3.000
M24 C42 C41 C40 120.000 3.000
M24 H41 C41 C40 120.000 3.000
M24 C41 C40 H40 120.000 3.000
M24 C41 C40 C39 120.000 3.000
M24 H40 C40 C39 120.000 3.000
M24 C40 C39 H39 120.000 3.000
M24 C40 C39 C38 120.000 3.000
M24 H39 C39 C38 120.000 3.000
M24 C39 C38 H38 120.000 3.000
M24 C39 C38 C37 120.000 3.000
M24 H38 C38 C37 120.000 3.000
M24 C42 C37 C35 120.000 3.000
M24 C42 C37 C38 120.000 3.000
M24 C35 C37 C38 120.000 3.000
M24 C37 C35 O34 126.000 3.000
M24 C37 C35 N36 126.000 3.000
M24 O34 C35 N36 108.000 3.000
M24 C35 O34 N33 120.000 3.000
M24 O34 N33 C32 108.000 3.000
M24 C35 N36 C32 108.000 3.000
M24 N36 C32 C30 126.000 3.000
M24 N36 C32 N33 108.000 3.000
M24 C30 C32 N33 126.000 3.000
M24 C32 C30 C29 120.000 3.000
M24 C32 C30 C31 120.000 3.000
M24 C29 C30 C31 120.000 3.000
M24 C30 C29 H29 120.000 3.000
M24 C30 C29 C28 120.000 3.000
M24 H29 C29 C28 120.000 3.000
M24 C29 C28 H28 120.000 3.000
M24 C29 C28 C27 120.000 3.000
M24 H28 C28 C27 120.000 3.000
M24 C28 C27 H27 120.000 3.000
M24 C28 C27 C26 120.000 3.000
M24 H27 C27 C26 120.000 3.000
M24 C30 C31 H31 120.000 3.000
M24 C30 C31 C26 120.000 3.000
M24 H31 C31 C26 120.000 3.000
M24 C31 C26 C24 120.000 3.000
M24 C31 C26 C27 120.000 3.000
M24 C24 C26 C27 120.000 3.000
M24 C26 C24 O25 120.500 3.000
M24 C26 C24 O2P 120.000 3.000
M24 O25 C24 O2P 119.000 3.000
M24 C24 O2P P 120.000 3.000
M24 O2P P O1P 108.200 3.000
M24 O2P P O3P 108.200 3.000
M24 O2P P "O5'" 102.600 3.000
M24 O1P P O3P 119.900 3.000
M24 O1P P "O5'" 108.200 3.000
M24 O3P P "O5'" 108.200 3.000
M24 P "O5'" "C5'" 120.500 3.000
M24 "O5'" "C5'" "H5'" 109.470 3.000
M24 "O5'" "C5'" "H5'A" 109.470 3.000
M24 "O5'" "C5'" "C4'" 109.470 3.000
M24 "H5'" "C5'" "H5'A" 107.900 3.000
M24 "H5'" "C5'" "C4'" 109.470 3.000
M24 "H5'A" "C5'" "C4'" 109.470 3.000
M24 "C5'" "C4'" "H4'" 108.340 3.000
M24 "C5'" "C4'" "C3'" 111.000 3.000
M24 "C5'" "C4'" "O4'" 109.470 3.000
M24 "H4'" "C4'" "C3'" 108.340 3.000
M24 "H4'" "C4'" "O4'" 109.470 3.000
M24 "C3'" "C4'" "O4'" 109.470 3.000
M24 "C4'" "C3'" "H3'" 108.340 3.000
M24 "C4'" "C3'" "O3'" 109.470 3.000
M24 "C4'" "C3'" "C2'" 111.000 3.000
M24 "H3'" "C3'" "O3'" 109.470 3.000
M24 "H3'" "C3'" "C2'" 108.340 3.000
M24 "O3'" "C3'" "C2'" 109.470 3.000
M24 "C3'" "O3'" "HO3'" 109.470 3.000
M24 "C3'" "C2'" "H2'" 108.340 3.000
M24 "C3'" "C2'" "O2'" 109.470 3.000
M24 "C3'" "C2'" "C1'" 111.000 3.000
M24 "H2'" "C2'" "O2'" 109.470 3.000
M24 "H2'" "C2'" "C1'" 108.340 3.000
M24 "O2'" "C2'" "C1'" 109.470 3.000
M24 "C2'" "O2'" "HO2'" 109.470 3.000
M24 "C4'" "O4'" "C1'" 111.800 3.000
M24 "O4'" "C1'" "H1'" 109.470 3.000
M24 "O4'" "C1'" N9 109.470 3.000
M24 "O4'" "C1'" "C2'" 109.470 3.000
M24 "H1'" "C1'" N9 109.470 3.000
M24 "H1'" "C1'" "C2'" 108.340 3.000
M24 N9 "C1'" "C2'" 109.470 3.000
M24 "C1'" N9 C4 126.000 3.000
M24 "C1'" N9 C8 126.000 3.000
M24 C4 N9 C8 108.000 3.000
M24 N9 C4 N3 132.000 3.000
M24 N9 C4 C5 108.000 3.000
M24 N3 C4 C5 120.000 3.000
M24 C4 N3 C2 120.000 3.000
M24 N3 C2 H2 120.000 3.000
M24 N3 C2 N1 120.000 3.000
M24 H2 C2 N1 120.000 3.000
M24 N9 C8 H8 126.000 3.000
M24 N9 C8 N7 108.000 3.000
M24 H8 C8 N7 126.000 3.000
M24 C8 N7 C5 108.000 3.000
M24 N7 C5 C6 132.000 3.000
M24 N7 C5 C4 108.000 3.000
M24 C6 C5 C4 120.000 3.000
M24 C5 C6 N1 120.000 3.000
M24 C5 C6 N6 120.000 3.000
M24 N1 C6 N6 120.000 3.000
M24 C6 N1 C2 120.000 3.000
M24 C6 N6 HN6A 120.000 3.000
M24 C6 N6 HN6 120.000 3.000
M24 HN6A N6 HN6 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
M24 CONST_1 F43 C42 C41 C40 180.000 0.000 0
M24 CONST_2 C42 C41 C40 C39 0.000 0.000 0
M24 CONST_3 C41 C40 C39 C38 0.000 0.000 0
M24 CONST_4 C40 C39 C38 C37 0.000 0.000 0
M24 CONST_5 F43 C42 C37 C35 0.000 0.000 0
M24 CONST_6 C42 C37 C38 C39 0.000 0.000 0
M24 var_1 C42 C37 C35 N36 -179.603 20.000 1
M24 CONST_7 C37 C35 O34 N33 180.000 0.000 0
M24 CONST_8 C35 O34 N33 C32 0.000 0.000 0
M24 CONST_9 C37 C35 N36 C32 180.000 0.000 0
M24 CONST_10 C35 N36 C32 C30 180.000 0.000 0
M24 CONST_11 N36 C32 N33 O34 0.000 0.000 0
M24 var_2 N36 C32 C30 C31 -179.732 20.000 1
M24 CONST_12 C32 C30 C29 C28 180.000 0.000 0
M24 CONST_13 C30 C29 C28 C27 0.000 0.000 0
M24 CONST_14 C29 C28 C27 C26 0.000 0.000 0
M24 CONST_15 C32 C30 C31 C26 180.000 0.000 0
M24 CONST_16 C30 C31 C26 C24 180.000 0.000 0
M24 CONST_17 C31 C26 C27 C28 0.000 0.000 0
M24 var_3 C31 C26 C24 O2P 179.676 20.000 1
M24 var_4 C26 C24 O2P P 179.985 20.000 1
M24 var_5 C24 O2P P "O5'" 174.958 20.000 1
M24 var_6 O2P P "O5'" "C5'" -174.667 20.000 1
M24 var_7 P "O5'" "C5'" "C4'" 179.957 20.000 1
M24 var_8 "O5'" "C5'" "C4'" "O4'" 69.620 20.000 3
M24 var_9 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
M24 var_10 "C4'" "C3'" "O3'" "HO3'" 176.029 20.000 1
M24 var_11 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
M24 var_12 "C3'" "C2'" "O2'" "HO2'" -65.386 20.000 1
M24 var_13 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
M24 var_14 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
M24 var_15 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
M24 var_16 "O4'" "C1'" N9 C8 23.523 20.000 1
M24 CONST_18 "C1'" N9 C4 N3 0.000 0.000 0
M24 CONST_19 N9 C4 C5 N7 0.000 0.000 0
M24 CONST_20 N9 C4 N3 C2 180.000 0.000 0
M24 CONST_21 C4 N3 C2 N1 0.000 0.000 0
M24 CONST_22 "C1'" N9 C8 N7 180.000 0.000 0
M24 CONST_23 N9 C8 N7 C5 0.000 0.000 0
M24 CONST_24 C8 N7 C5 C6 180.000 0.000 0
M24 CONST_25 N7 C5 C6 N6 0.000 0.000 0
M24 CONST_26 C5 C6 N1 C2 0.000 0.000 0
M24 CONST_27 C6 N1 C2 N3 0.000 0.000 0
M24 CONST_28 C5 C6 N6 HN6 -179.974 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
M24 chir_01 "C1'" N9 "C2'" "O4'" negativ
M24 chir_02 "C2'" "C1'" "O2'" "C3'" positiv
M24 chir_03 "C3'" "C2'" "O3'" "C4'" positiv
M24 chir_04 "C4'" "C3'" "O4'" "C5'" 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
M24 plan-1 N1 0.020
M24 plan-1 C2 0.020
M24 plan-1 C6 0.020
M24 plan-1 N3 0.020
M24 plan-1 H2 0.020
M24 plan-1 C4 0.020
M24 plan-1 C5 0.020
M24 plan-1 N9 0.020
M24 plan-1 N7 0.020
M24 plan-1 C8 0.020
M24 plan-1 N6 0.020
M24 plan-1 H8 0.020
M24 plan-1 "C1'" 0.020
M24 plan-1 HN6A 0.020
M24 plan-1 HN6 0.020
M24 plan-2 N6 0.020
M24 plan-2 C6 0.020
M24 plan-2 HN6 0.020
M24 plan-2 HN6A 0.020
M24 plan-3 C24 0.020
M24 plan-3 O25 0.020
M24 plan-3 C26 0.020
M24 plan-3 O2P 0.020
M24 plan-4 C26 0.020
M24 plan-4 C24 0.020
M24 plan-4 C27 0.020
M24 plan-4 C31 0.020
M24 plan-4 C28 0.020
M24 plan-4 C29 0.020
M24 plan-4 C30 0.020
M24 plan-4 H27 0.020
M24 plan-4 H28 0.020
M24 plan-4 H29 0.020
M24 plan-4 C32 0.020
M24 plan-4 H31 0.020
M24 plan-5 C32 0.020
M24 plan-5 C30 0.020
M24 plan-5 N33 0.020
M24 plan-5 N36 0.020
M24 plan-5 O34 0.020
M24 plan-5 C35 0.020
M24 plan-5 C37 0.020
M24 plan-6 C37 0.020
M24 plan-6 C35 0.020
M24 plan-6 C38 0.020
M24 plan-6 C42 0.020
M24 plan-6 C39 0.020
M24 plan-6 C40 0.020
M24 plan-6 C41 0.020
M24 plan-6 H38 0.020
M24 plan-6 H39 0.020
M24 plan-6 H40 0.020
M24 plan-6 H41 0.020
M24 plan-6 F43 0.020
# ------------------------------------------------------
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