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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
T3Q T3Q '"[(3R,4S,5S,6R)-4-amino-3,5-dihydrox' non-polymer 60 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T3Q
#
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
T3Q O2B O OP -0.500 0.000 0.000 0.000
T3Q PB P P 0.000 -1.201 -0.835 -0.246
T3Q O1B O OP -0.500 -1.501 -1.637 0.965
T3Q O3B O O2 0.000 -0.924 -1.821 -1.488
T3Q C1Q C CH1 0.000 0.189 -2.717 -1.538
T3Q H1Q H H 0.000 1.030 -2.289 -0.974
T3Q O5Q O O2 0.000 -0.182 -3.970 -0.961
T3Q C5Q C CH1 0.000 -1.289 -4.604 -1.607
T3Q H5Q H H 0.000 -2.164 -3.940 -1.570
T3Q C6Q C CH3 0.000 -1.613 -5.917 -0.890
T3Q H6QB H H 0.000 -1.863 -5.717 0.120
T3Q H6QA H H 0.000 -2.433 -6.388 -1.369
T3Q H6Q H H 0.000 -0.770 -6.557 -0.925
T3Q C2Q C CH1 0.000 0.609 -2.930 -2.996
T3Q H2Q H H 0.000 1.489 -3.587 -3.031
T3Q O2Q O OH1 0.000 0.928 -1.673 -3.593
T3Q HO2Q H H 0.000 1.657 -1.263 -3.108
T3Q C3Q C CH1 0.000 -0.546 -3.583 -3.760
T3Q H3Q H H 0.000 -1.411 -2.905 -3.769
T3Q N3Q N NH2 0.000 -0.128 -3.862 -5.140
T3Q HN3A H H 0.000 -0.125 -4.813 -5.492
T3Q HN3Q H H 0.000 0.162 -3.106 -5.750
T3Q C4Q C CH1 0.000 -0.929 -4.894 -3.065
T3Q H4Q H H 0.000 -0.081 -5.591 -3.103
T3Q O4Q O OH1 0.000 -2.054 -5.474 -3.729
T3Q HO4Q H H 0.000 -2.297 -6.300 -3.288
T3Q O3A O O2 0.000 -2.454 0.116 -0.586
T3Q PA P P 0.000 -2.979 1.525 -0.007
T3Q O1A O OP -0.500 -2.812 1.547 1.466
T3Q O2A O OP -0.500 -2.195 2.629 -0.611
T3Q "O5'" O O2 0.000 -4.536 1.709 -0.375
T3Q "C5'" C CH2 0.000 -5.319 2.810 0.089
T3Q "H5'" H H 0.000 -4.881 3.744 -0.270
T3Q "H5'A" H H 0.000 -5.333 2.812 1.181
T3Q "C4'" C CH1 0.000 -6.749 2.678 -0.441
T3Q "H4'" H H 0.000 -6.745 2.600 -1.537
T3Q "O4'" O O2 0.000 -7.397 1.527 0.143
T3Q "C3'" C CH1 0.000 -7.603 3.884 0.009
T3Q "H3'" H H 0.000 -7.183 4.336 0.919
T3Q "O3'" O OH1 0.000 -7.691 4.855 -1.037
T3Q "HO3'" H H 0.000 -8.278 5.572 -0.762
T3Q "C2'" C CH2 0.000 -8.992 3.273 0.299
T3Q "H2'" H H 0.000 -9.766 3.690 -0.348
T3Q "H2'A" H H 0.000 -9.286 3.398 1.343
T3Q "C1'" C CH1 0.000 -8.812 1.770 -0.012
T3Q "H1'" H H 0.000 -9.128 1.551 -1.041
T3Q N1 N NR6 0.000 -9.575 0.958 0.940
T3Q C2 C CR6 0.000 -9.280 1.016 2.251
T3Q O2 O O 0.000 -8.382 1.742 2.632
T3Q N3 N NR16 0.000 -9.965 0.281 3.147
T3Q HN3 H H 0.000 -9.723 0.338 4.157
T3Q C6 C CR16 0.000 -10.578 0.145 0.487
T3Q H6 H H 0.000 -10.807 0.102 -0.571
T3Q C5 C CR6 0.000 -11.281 -0.603 1.363
T3Q C5M C CH3 0.000 -12.388 -1.504 0.882
T3Q H5MB H H 0.000 -13.129 -0.924 0.395
T3Q H5MA H H 0.000 -11.994 -2.216 0.204
T3Q H5M H H 0.000 -12.819 -2.006 1.709
T3Q C4 C CR6 0.000 -10.963 -0.529 2.741
T3Q O4 O O 0.000 -11.583 -1.194 3.551
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
T3Q O2B n/a PB START
T3Q PB O2B O3A .
T3Q O1B PB . .
T3Q O3B PB C1Q .
T3Q C1Q O3B C2Q .
T3Q H1Q C1Q . .
T3Q O5Q C1Q C5Q .
T3Q C5Q O5Q C6Q .
T3Q H5Q C5Q . .
T3Q C6Q C5Q H6Q .
T3Q H6QB C6Q . .
T3Q H6QA C6Q . .
T3Q H6Q C6Q . .
T3Q C2Q C1Q C3Q .
T3Q H2Q C2Q . .
T3Q O2Q C2Q HO2Q .
T3Q HO2Q O2Q . .
T3Q C3Q C2Q C4Q .
T3Q H3Q C3Q . .
T3Q N3Q C3Q HN3Q .
T3Q HN3A N3Q . .
T3Q HN3Q N3Q . .
T3Q C4Q C3Q O4Q .
T3Q H4Q C4Q . .
T3Q O4Q C4Q HO4Q .
T3Q HO4Q O4Q . .
T3Q O3A PB PA .
T3Q PA O3A "O5'" .
T3Q O1A PA . .
T3Q O2A PA . .
T3Q "O5'" PA "C5'" .
T3Q "C5'" "O5'" "C4'" .
T3Q "H5'" "C5'" . .
T3Q "H5'A" "C5'" . .
T3Q "C4'" "C5'" "C3'" .
T3Q "H4'" "C4'" . .
T3Q "O4'" "C4'" . .
T3Q "C3'" "C4'" "C2'" .
T3Q "H3'" "C3'" . .
T3Q "O3'" "C3'" "HO3'" .
T3Q "HO3'" "O3'" . .
T3Q "C2'" "C3'" "C1'" .
T3Q "H2'" "C2'" . .
T3Q "H2'A" "C2'" . .
T3Q "C1'" "C2'" N1 .
T3Q "H1'" "C1'" . .
T3Q N1 "C1'" C6 .
T3Q C2 N1 N3 .
T3Q O2 C2 . .
T3Q N3 C2 HN3 .
T3Q HN3 N3 . .
T3Q C6 N1 C5 .
T3Q H6 C6 . .
T3Q C5 C6 C4 .
T3Q C5M C5 H5M .
T3Q H5MB C5M . .
T3Q H5MA C5M . .
T3Q H5M C5M . .
T3Q C4 C5 O4 .
T3Q O4 C4 . END
T3Q C4 N3 . ADD
T3Q "C1'" "O4'" . ADD
T3Q C4Q C5Q . 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
T3Q O4 C4 double 1.250 0.020
T3Q C4 N3 single 1.337 0.020
T3Q C4 C5 single 1.487 0.020
T3Q N3 C2 single 1.337 0.020
T3Q HN3 N3 single 1.040 0.020
T3Q O2 C2 double 1.250 0.020
T3Q C2 N1 single 1.410 0.020
T3Q C5M C5 single 1.506 0.020
T3Q C5 C6 double 1.390 0.020
T3Q H5M C5M single 1.059 0.020
T3Q H5MA C5M single 1.059 0.020
T3Q H5MB C5M single 1.059 0.020
T3Q C6 N1 single 1.337 0.020
T3Q H6 C6 single 1.083 0.020
T3Q N1 "C1'" single 1.465 0.020
T3Q "C1'" "O4'" single 1.426 0.020
T3Q "C1'" "C2'" single 1.524 0.020
T3Q "H1'" "C1'" single 1.099 0.020
T3Q "O4'" "C4'" single 1.426 0.020
T3Q "C2'" "C3'" single 1.524 0.020
T3Q "H2'" "C2'" single 1.092 0.020
T3Q "H2'A" "C2'" single 1.092 0.020
T3Q "C3'" "C4'" single 1.524 0.020
T3Q "O3'" "C3'" single 1.432 0.020
T3Q "H3'" "C3'" single 1.099 0.020
T3Q "HO3'" "O3'" single 0.967 0.020
T3Q "C4'" "C5'" single 1.524 0.020
T3Q "H4'" "C4'" single 1.099 0.020
T3Q "C5'" "O5'" single 1.426 0.020
T3Q "H5'" "C5'" single 1.092 0.020
T3Q "H5'A" "C5'" single 1.092 0.020
T3Q "O5'" PA single 1.610 0.020
T3Q O1A PA deloc 1.510 0.020
T3Q O2A PA deloc 1.510 0.020
T3Q PA O3A single 1.610 0.020
T3Q O3A PB single 1.610 0.020
T3Q PB O2B deloc 1.510 0.020
T3Q O1B PB deloc 1.510 0.020
T3Q O3B PB single 1.610 0.020
T3Q C1Q O3B single 1.426 0.020
T3Q O4Q C4Q single 1.432 0.020
T3Q HO4Q O4Q single 0.967 0.020
T3Q C4Q C5Q single 1.524 0.020
T3Q C4Q C3Q single 1.524 0.020
T3Q H4Q C4Q single 1.099 0.020
T3Q C5Q O5Q single 1.426 0.020
T3Q C6Q C5Q single 1.524 0.020
T3Q H5Q C5Q single 1.099 0.020
T3Q O5Q C1Q single 1.426 0.020
T3Q H6Q C6Q single 1.059 0.020
T3Q H6QA C6Q single 1.059 0.020
T3Q H6QB C6Q single 1.059 0.020
T3Q C3Q C2Q single 1.524 0.020
T3Q N3Q C3Q single 1.450 0.020
T3Q H3Q C3Q single 1.099 0.020
T3Q HN3Q N3Q single 1.010 0.020
T3Q HN3A N3Q single 1.010 0.020
T3Q O2Q C2Q single 1.432 0.020
T3Q C2Q C1Q single 1.524 0.020
T3Q H2Q C2Q single 1.099 0.020
T3Q HO2Q O2Q single 0.967 0.020
T3Q H1Q C1Q single 1.099 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
T3Q O2B PB O1B 119.900 3.000
T3Q O2B PB O3B 108.200 3.000
T3Q O2B PB O3A 108.200 3.000
T3Q O1B PB O3B 108.200 3.000
T3Q O1B PB O3A 108.200 3.000
T3Q O3B PB O3A 102.600 3.000
T3Q PB O3B C1Q 120.500 3.000
T3Q O3B C1Q H1Q 109.470 3.000
T3Q O3B C1Q O5Q 109.470 3.000
T3Q O3B C1Q C2Q 109.470 3.000
T3Q H1Q C1Q O5Q 109.470 3.000
T3Q H1Q C1Q C2Q 108.340 3.000
T3Q O5Q C1Q C2Q 109.470 3.000
T3Q C1Q O5Q C5Q 111.800 3.000
T3Q O5Q C5Q H5Q 109.470 3.000
T3Q O5Q C5Q C6Q 109.470 3.000
T3Q O5Q C5Q C4Q 109.470 3.000
T3Q H5Q C5Q C6Q 108.340 3.000
T3Q H5Q C5Q C4Q 108.340 3.000
T3Q C6Q C5Q C4Q 111.000 3.000
T3Q C5Q C6Q H6QB 109.470 3.000
T3Q C5Q C6Q H6QA 109.470 3.000
T3Q C5Q C6Q H6Q 109.470 3.000
T3Q H6QB C6Q H6QA 109.470 3.000
T3Q H6QB C6Q H6Q 109.470 3.000
T3Q H6QA C6Q H6Q 109.470 3.000
T3Q C1Q C2Q H2Q 108.340 3.000
T3Q C1Q C2Q O2Q 109.470 3.000
T3Q C1Q C2Q C3Q 111.000 3.000
T3Q H2Q C2Q O2Q 109.470 3.000
T3Q H2Q C2Q C3Q 108.340 3.000
T3Q O2Q C2Q C3Q 109.470 3.000
T3Q C2Q O2Q HO2Q 109.470 3.000
T3Q C2Q C3Q H3Q 108.340 3.000
T3Q C2Q C3Q N3Q 109.470 3.000
T3Q C2Q C3Q C4Q 111.000 3.000
T3Q H3Q C3Q N3Q 109.470 3.000
T3Q H3Q C3Q C4Q 108.340 3.000
T3Q N3Q C3Q C4Q 109.470 3.000
T3Q C3Q N3Q HN3A 120.000 3.000
T3Q C3Q N3Q HN3Q 120.000 3.000
T3Q HN3A N3Q HN3Q 120.000 3.000
T3Q C3Q C4Q H4Q 108.340 3.000
T3Q C3Q C4Q O4Q 109.470 3.000
T3Q C3Q C4Q C5Q 111.000 3.000
T3Q H4Q C4Q O4Q 109.470 3.000
T3Q H4Q C4Q C5Q 108.340 3.000
T3Q O4Q C4Q C5Q 109.470 3.000
T3Q C4Q O4Q HO4Q 109.470 3.000
T3Q PB O3A PA 120.500 3.000
T3Q O3A PA O1A 108.200 3.000
T3Q O3A PA O2A 108.200 3.000
T3Q O3A PA "O5'" 102.600 3.000
T3Q O1A PA O2A 119.900 3.000
T3Q O1A PA "O5'" 108.200 3.000
T3Q O2A PA "O5'" 108.200 3.000
T3Q PA "O5'" "C5'" 120.500 3.000
T3Q "O5'" "C5'" "H5'" 109.470 3.000
T3Q "O5'" "C5'" "H5'A" 109.470 3.000
T3Q "O5'" "C5'" "C4'" 109.470 3.000
T3Q "H5'" "C5'" "H5'A" 107.900 3.000
T3Q "H5'" "C5'" "C4'" 109.470 3.000
T3Q "H5'A" "C5'" "C4'" 109.470 3.000
T3Q "C5'" "C4'" "H4'" 108.340 3.000
T3Q "C5'" "C4'" "O4'" 109.470 3.000
T3Q "C5'" "C4'" "C3'" 111.000 3.000
T3Q "H4'" "C4'" "O4'" 109.470 3.000
T3Q "H4'" "C4'" "C3'" 108.340 3.000
T3Q "O4'" "C4'" "C3'" 109.470 3.000
T3Q "C4'" "O4'" "C1'" 111.800 3.000
T3Q "C4'" "C3'" "H3'" 108.340 3.000
T3Q "C4'" "C3'" "O3'" 109.470 3.000
T3Q "C4'" "C3'" "C2'" 111.000 3.000
T3Q "H3'" "C3'" "O3'" 109.470 3.000
T3Q "H3'" "C3'" "C2'" 108.340 3.000
T3Q "O3'" "C3'" "C2'" 109.470 3.000
T3Q "C3'" "O3'" "HO3'" 109.470 3.000
T3Q "C3'" "C2'" "H2'" 109.470 3.000
T3Q "C3'" "C2'" "H2'A" 109.470 3.000
T3Q "C3'" "C2'" "C1'" 111.000 3.000
T3Q "H2'" "C2'" "H2'A" 107.900 3.000
T3Q "H2'" "C2'" "C1'" 109.470 3.000
T3Q "H2'A" "C2'" "C1'" 109.470 3.000
T3Q "C2'" "C1'" "H1'" 108.340 3.000
T3Q "C2'" "C1'" N1 109.470 3.000
T3Q "C2'" "C1'" "O4'" 109.470 3.000
T3Q "H1'" "C1'" N1 109.470 3.000
T3Q "H1'" "C1'" "O4'" 109.470 3.000
T3Q N1 "C1'" "O4'" 109.470 3.000
T3Q "C1'" N1 C2 120.000 3.000
T3Q "C1'" N1 C6 120.000 3.000
T3Q C2 N1 C6 120.000 3.000
T3Q N1 C2 O2 120.000 3.000
T3Q N1 C2 N3 120.000 3.000
T3Q O2 C2 N3 120.000 3.000
T3Q C2 N3 HN3 120.000 3.000
T3Q C2 N3 C4 120.000 3.000
T3Q HN3 N3 C4 120.000 3.000
T3Q N1 C6 H6 120.000 3.000
T3Q N1 C6 C5 120.000 3.000
T3Q H6 C6 C5 120.000 3.000
T3Q C6 C5 C5M 120.000 3.000
T3Q C6 C5 C4 120.000 3.000
T3Q C5M C5 C4 120.000 3.000
T3Q C5 C5M H5MB 109.470 3.000
T3Q C5 C5M H5MA 109.470 3.000
T3Q C5 C5M H5M 109.470 3.000
T3Q H5MB C5M H5MA 109.470 3.000
T3Q H5MB C5M H5M 109.470 3.000
T3Q H5MA C5M H5M 109.470 3.000
T3Q C5 C4 O4 120.000 3.000
T3Q C5 C4 N3 120.000 3.000
T3Q O4 C4 N3 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
T3Q var_1 O2B PB O3B C1Q 55.009 20.000 1
T3Q var_2 PB O3B C1Q C2Q -150.044 20.000 1
T3Q var_3 O3B C1Q O5Q C5Q 60.000 20.000 1
T3Q var_4 C1Q O5Q C5Q C6Q 180.000 20.000 1
T3Q var_5 O5Q C5Q C6Q H6Q -59.926 20.000 3
T3Q var_6 O3B C1Q C2Q C3Q -60.000 20.000 3
T3Q var_7 C1Q C2Q O2Q HO2Q 60.197 20.000 1
T3Q var_8 C1Q C2Q C3Q C4Q -60.000 20.000 3
T3Q var_9 C2Q C3Q N3Q HN3Q -60.379 20.000 1
T3Q var_10 C2Q C3Q C4Q O4Q 180.000 20.000 3
T3Q var_11 C3Q C4Q C5Q O5Q -60.000 20.000 3
T3Q var_12 C3Q C4Q O4Q HO4Q -179.836 20.000 1
T3Q var_13 O2B PB O3A PA -40.033 20.000 1
T3Q var_14 PB O3A PA "O5'" -159.965 20.000 1
T3Q var_15 O3A PA "O5'" "C5'" 174.983 20.000 1
T3Q var_16 PA "O5'" "C5'" "C4'" -179.961 20.000 1
T3Q var_17 "O5'" "C5'" "C4'" "C3'" -178.116 20.000 3
T3Q var_18 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
T3Q var_19 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
T3Q var_20 "C4'" "C3'" "O3'" "HO3'" 176.061 20.000 1
T3Q var_21 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
T3Q var_22 "C3'" "C2'" "C1'" N1 150.000 20.000 3
T3Q var_23 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
T3Q var_24 "C2'" "C1'" N1 C6 118.358 20.000 1
T3Q CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
T3Q CONST_2 N1 C2 N3 C4 0.000 0.000 0
T3Q CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
T3Q CONST_4 N1 C6 C5 C4 0.000 0.000 0
T3Q var_25 C6 C5 C5M H5M -179.974 20.000 1
T3Q CONST_5 C6 C5 C4 O4 180.000 0.000 0
T3Q CONST_6 C5 C4 N3 C2 0.000 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
T3Q chir_01 "C1'" N1 "O4'" "C2'" positiv
T3Q chir_02 "C3'" "C2'" "O3'" "C4'" positiv
T3Q chir_03 "C4'" "O4'" "C3'" "C5'" negativ
T3Q chir_04 C4Q O4Q C5Q C3Q positiv
T3Q chir_05 C5Q C4Q O5Q C6Q positiv
T3Q chir_06 C3Q C4Q N3Q C2Q positiv
T3Q chir_07 C2Q C3Q O2Q C1Q negativ
T3Q chir_08 C1Q O3B O5Q C2Q 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
T3Q plan-1 C4 0.020
T3Q plan-1 O4 0.020
T3Q plan-1 N3 0.020
T3Q plan-1 C5 0.020
T3Q plan-1 C2 0.020
T3Q plan-1 C6 0.020
T3Q plan-1 N1 0.020
T3Q plan-1 HN3 0.020
T3Q plan-1 O2 0.020
T3Q plan-1 C5M 0.020
T3Q plan-1 H6 0.020
T3Q plan-1 "C1'" 0.020
T3Q plan-2 N3Q 0.020
T3Q plan-2 C3Q 0.020
T3Q plan-2 HN3Q 0.020
T3Q plan-2 HN3A 0.020
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