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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
TS5 TS5 'GLUTATHIONYLSPERMIDINE ' non-polymer 62 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TS5
#
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
TS5 O3 O O 0.000 0.000 0.000 0.000
TS5 C3 C C 0.000 -0.140 -0.690 -0.986
TS5 "N1'" N NH1 0.000 0.932 -1.269 -1.561
TS5 "HN1'" H H 0.000 0.815 -1.845 -2.382
TS5 "C1'" C CH2 0.000 2.267 -1.064 -0.996
TS5 "H1'1" H H 0.000 2.286 -1.432 0.032
TS5 "H1'2" H H 0.000 2.504 0.002 -1.004
TS5 "C2'" C CH2 0.000 3.299 -1.824 -1.831
TS5 "H2'1" H H 0.000 3.277 -1.455 -2.859
TS5 "H2'2" H H 0.000 3.058 -2.889 -1.823
TS5 "C3'" C CH2 0.000 4.694 -1.610 -1.241
TS5 "H3'1" H H 0.000 4.713 -1.979 -0.213
TS5 "H3'2" H H 0.000 4.931 -0.544 -1.249
TS5 "N2'" N NH1 0.000 5.684 -2.339 -2.043
TS5 "HN2'" H H 0.000 5.500 -2.902 -2.861
TS5 "C4'" C CH2 0.000 6.993 -2.094 -1.426
TS5 "H4'1" H H 0.000 6.982 -2.457 -0.396
TS5 "H4'2" H H 0.000 7.201 -1.022 -1.432
TS5 "C5'" C CH2 0.000 8.077 -2.829 -2.215
TS5 "H5'1" H H 0.000 8.084 -2.466 -3.245
TS5 "H5'2" H H 0.000 7.866 -3.900 -2.209
TS5 "C6'" C CH2 0.000 9.441 -2.573 -1.573
TS5 "H6'1" H H 0.000 9.430 -2.934 -0.543
TS5 "H6'2" H H 0.000 9.649 -1.501 -1.580
TS5 "C7'" C CH2 0.000 10.524 -3.309 -2.362
TS5 "H7'1" H H 0.000 10.532 -2.947 -3.393
TS5 "H7'2" H H 0.000 10.314 -4.380 -2.356
TS5 "N3'" N NH2 0.000 11.834 -3.061 -1.745
TS5 HN32 H H 0.000 11.909 -2.477 -0.921
TS5 HN31 H H 0.000 12.671 -3.474 -2.139
TS5 CA3 C CH2 0.000 -1.514 -0.902 -1.567
TS5 HA31 H H 0.000 -1.752 -1.967 -1.559
TS5 HA32 H H 0.000 -1.534 -0.534 -2.595
TS5 N3 N NH1 0.000 -2.500 -0.173 -0.768
TS5 HN3 H H 0.000 -2.203 0.362 0.035
TS5 C2 C C 0.000 -3.805 -0.217 -1.103
TS5 O2 O O 0.000 -4.162 -0.860 -2.067
TS5 CA2 C CH1 0.000 -4.820 0.532 -0.280
TS5 HA2 H H 0.000 -4.579 1.604 -0.288
TS5 CB2 C CH2 0.000 -4.791 0.015 1.159
TS5 HB21 H H 0.000 -3.795 0.168 1.580
TS5 HB22 H H 0.000 -5.029 -1.051 1.167
TS5 SG2 S SH1 0.000 -6.013 0.917 2.151
TS5 HG2 H H 0.000 -5.765 0.279 3.292
TS5 N2 N NH1 0.000 -6.156 0.327 -0.845
TS5 HN2 H H 0.000 -6.373 -0.533 -1.328
TS5 CD1 C C 0.000 -7.095 1.285 -0.722
TS5 O1 O O 0.000 -6.835 2.317 -0.141
TS5 CG1 C CH2 0.000 -8.469 1.074 -1.303
TS5 HG11 H H 0.000 -8.925 0.193 -0.845
TS5 HG12 H H 0.000 -8.388 0.921 -2.381
TS5 CB1 C CH2 0.000 -9.336 2.302 -1.024
TS5 HB11 H H 0.000 -8.877 3.181 -1.481
TS5 HB12 H H 0.000 -9.416 2.453 0.055
TS5 CA1 C CH1 0.000 -10.731 2.088 -1.615
TS5 HA1 H H 0.000 -11.192 1.203 -1.155
TS5 N1 N NH2 0.000 -10.621 1.885 -3.066
TS5 HN12 H H 0.000 -10.950 1.024 -3.489
TS5 HN11 H H 0.000 -10.217 2.603 -3.655
TS5 C1 C C 0.000 -11.585 3.299 -1.341
TS5 OE1 O OC -0.500 -11.612 4.244 -2.161
TS5 OE2 O OC -0.500 -12.267 3.359 -0.294
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
TS5 O3 n/a C3 START
TS5 C3 O3 CA3 .
TS5 "N1'" C3 "C1'" .
TS5 "HN1'" "N1'" . .
TS5 "C1'" "N1'" "C2'" .
TS5 "H1'1" "C1'" . .
TS5 "H1'2" "C1'" . .
TS5 "C2'" "C1'" "C3'" .
TS5 "H2'1" "C2'" . .
TS5 "H2'2" "C2'" . .
TS5 "C3'" "C2'" "N2'" .
TS5 "H3'1" "C3'" . .
TS5 "H3'2" "C3'" . .
TS5 "N2'" "C3'" "C4'" .
TS5 "HN2'" "N2'" . .
TS5 "C4'" "N2'" "C5'" .
TS5 "H4'1" "C4'" . .
TS5 "H4'2" "C4'" . .
TS5 "C5'" "C4'" "C6'" .
TS5 "H5'1" "C5'" . .
TS5 "H5'2" "C5'" . .
TS5 "C6'" "C5'" "C7'" .
TS5 "H6'1" "C6'" . .
TS5 "H6'2" "C6'" . .
TS5 "C7'" "C6'" "N3'" .
TS5 "H7'1" "C7'" . .
TS5 "H7'2" "C7'" . .
TS5 "N3'" "C7'" HN31 .
TS5 HN32 "N3'" . .
TS5 HN31 "N3'" . .
TS5 CA3 C3 N3 .
TS5 HA31 CA3 . .
TS5 HA32 CA3 . .
TS5 N3 CA3 C2 .
TS5 HN3 N3 . .
TS5 C2 N3 CA2 .
TS5 O2 C2 . .
TS5 CA2 C2 N2 .
TS5 HA2 CA2 . .
TS5 CB2 CA2 SG2 .
TS5 HB21 CB2 . .
TS5 HB22 CB2 . .
TS5 SG2 CB2 HG2 .
TS5 HG2 SG2 . .
TS5 N2 CA2 CD1 .
TS5 HN2 N2 . .
TS5 CD1 N2 CG1 .
TS5 O1 CD1 . .
TS5 CG1 CD1 CB1 .
TS5 HG11 CG1 . .
TS5 HG12 CG1 . .
TS5 CB1 CG1 CA1 .
TS5 HB11 CB1 . .
TS5 HB12 CB1 . .
TS5 CA1 CB1 C1 .
TS5 HA1 CA1 . .
TS5 N1 CA1 HN11 .
TS5 HN12 N1 . .
TS5 HN11 N1 . .
TS5 C1 CA1 OE2 .
TS5 OE1 C1 . .
TS5 OE2 C1 . END
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
TS5 N1 CA1 single 1.450 0.020
TS5 HN11 N1 single 1.010 0.020
TS5 HN12 N1 single 1.010 0.020
TS5 C1 CA1 single 1.500 0.020
TS5 CA1 CB1 single 1.524 0.020
TS5 HA1 CA1 single 1.099 0.020
TS5 OE1 C1 deloc 1.250 0.020
TS5 OE2 C1 deloc 1.250 0.020
TS5 CB1 CG1 single 1.524 0.020
TS5 HB11 CB1 single 1.092 0.020
TS5 HB12 CB1 single 1.092 0.020
TS5 CG1 CD1 single 1.510 0.020
TS5 HG11 CG1 single 1.092 0.020
TS5 HG12 CG1 single 1.092 0.020
TS5 O1 CD1 double 1.220 0.020
TS5 CD1 N2 single 1.330 0.020
TS5 N2 CA2 single 1.450 0.020
TS5 HN2 N2 single 1.010 0.020
TS5 CA2 C2 single 1.500 0.020
TS5 CB2 CA2 single 1.524 0.020
TS5 HA2 CA2 single 1.099 0.020
TS5 O2 C2 double 1.220 0.020
TS5 C2 N3 single 1.330 0.020
TS5 SG2 CB2 single 1.810 0.020
TS5 HB21 CB2 single 1.092 0.020
TS5 HB22 CB2 single 1.092 0.020
TS5 HG2 SG2 single 1.330 0.020
TS5 N3 CA3 single 1.450 0.020
TS5 HN3 N3 single 1.010 0.020
TS5 CA3 C3 single 1.510 0.020
TS5 HA31 CA3 single 1.092 0.020
TS5 HA32 CA3 single 1.092 0.020
TS5 C3 O3 double 1.220 0.020
TS5 "N1'" C3 single 1.330 0.020
TS5 "C1'" "N1'" single 1.450 0.020
TS5 "HN1'" "N1'" single 1.010 0.020
TS5 "C2'" "C1'" single 1.524 0.020
TS5 "H1'1" "C1'" single 1.092 0.020
TS5 "H1'2" "C1'" single 1.092 0.020
TS5 "C3'" "C2'" single 1.524 0.020
TS5 "H2'1" "C2'" single 1.092 0.020
TS5 "H2'2" "C2'" single 1.092 0.020
TS5 "N2'" "C3'" single 1.450 0.020
TS5 "C4'" "N2'" single 1.450 0.020
TS5 "HN2'" "N2'" single 1.010 0.020
TS5 "H3'1" "C3'" single 1.092 0.020
TS5 "H3'2" "C3'" single 1.092 0.020
TS5 "C5'" "C4'" single 1.524 0.020
TS5 "H4'1" "C4'" single 1.092 0.020
TS5 "H4'2" "C4'" single 1.092 0.020
TS5 "C6'" "C5'" single 1.524 0.020
TS5 "H5'1" "C5'" single 1.092 0.020
TS5 "H5'2" "C5'" single 1.092 0.020
TS5 "C7'" "C6'" single 1.524 0.020
TS5 "H6'1" "C6'" single 1.092 0.020
TS5 "H6'2" "C6'" single 1.092 0.020
TS5 "N3'" "C7'" single 1.450 0.020
TS5 "H7'1" "C7'" single 1.092 0.020
TS5 "H7'2" "C7'" single 1.092 0.020
TS5 HN31 "N3'" single 1.010 0.020
TS5 HN32 "N3'" single 1.010 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
TS5 O3 C3 "N1'" 123.000 3.000
TS5 O3 C3 CA3 120.500 3.000
TS5 "N1'" C3 CA3 116.500 3.000
TS5 C3 "N1'" "HN1'" 120.000 3.000
TS5 C3 "N1'" "C1'" 121.500 3.000
TS5 "HN1'" "N1'" "C1'" 118.500 3.000
TS5 "N1'" "C1'" "H1'1" 109.470 3.000
TS5 "N1'" "C1'" "H1'2" 109.470 3.000
TS5 "N1'" "C1'" "C2'" 112.000 3.000
TS5 "H1'1" "C1'" "H1'2" 107.900 3.000
TS5 "H1'1" "C1'" "C2'" 109.470 3.000
TS5 "H1'2" "C1'" "C2'" 109.470 3.000
TS5 "C1'" "C2'" "H2'1" 109.470 3.000
TS5 "C1'" "C2'" "H2'2" 109.470 3.000
TS5 "C1'" "C2'" "C3'" 111.000 3.000
TS5 "H2'1" "C2'" "H2'2" 107.900 3.000
TS5 "H2'1" "C2'" "C3'" 109.470 3.000
TS5 "H2'2" "C2'" "C3'" 109.470 3.000
TS5 "C2'" "C3'" "H3'1" 109.470 3.000
TS5 "C2'" "C3'" "H3'2" 109.470 3.000
TS5 "C2'" "C3'" "N2'" 112.000 3.000
TS5 "H3'1" "C3'" "H3'2" 107.900 3.000
TS5 "H3'1" "C3'" "N2'" 109.470 3.000
TS5 "H3'2" "C3'" "N2'" 109.470 3.000
TS5 "C3'" "N2'" "HN2'" 118.500 3.000
TS5 "C3'" "N2'" "C4'" 120.000 3.000
TS5 "HN2'" "N2'" "C4'" 118.500 3.000
TS5 "N2'" "C4'" "H4'1" 109.470 3.000
TS5 "N2'" "C4'" "H4'2" 109.470 3.000
TS5 "N2'" "C4'" "C5'" 112.000 3.000
TS5 "H4'1" "C4'" "H4'2" 107.900 3.000
TS5 "H4'1" "C4'" "C5'" 109.470 3.000
TS5 "H4'2" "C4'" "C5'" 109.470 3.000
TS5 "C4'" "C5'" "H5'1" 109.470 3.000
TS5 "C4'" "C5'" "H5'2" 109.470 3.000
TS5 "C4'" "C5'" "C6'" 111.000 3.000
TS5 "H5'1" "C5'" "H5'2" 107.900 3.000
TS5 "H5'1" "C5'" "C6'" 109.470 3.000
TS5 "H5'2" "C5'" "C6'" 109.470 3.000
TS5 "C5'" "C6'" "H6'1" 109.470 3.000
TS5 "C5'" "C6'" "H6'2" 109.470 3.000
TS5 "C5'" "C6'" "C7'" 111.000 3.000
TS5 "H6'1" "C6'" "H6'2" 107.900 3.000
TS5 "H6'1" "C6'" "C7'" 109.470 3.000
TS5 "H6'2" "C6'" "C7'" 109.470 3.000
TS5 "C6'" "C7'" "H7'1" 109.470 3.000
TS5 "C6'" "C7'" "H7'2" 109.470 3.000
TS5 "C6'" "C7'" "N3'" 109.470 3.000
TS5 "H7'1" "C7'" "H7'2" 107.900 3.000
TS5 "H7'1" "C7'" "N3'" 109.470 3.000
TS5 "H7'2" "C7'" "N3'" 109.470 3.000
TS5 "C7'" "N3'" HN32 120.000 3.000
TS5 "C7'" "N3'" HN31 120.000 3.000
TS5 HN32 "N3'" HN31 120.000 3.000
TS5 C3 CA3 HA31 109.470 3.000
TS5 C3 CA3 HA32 109.470 3.000
TS5 C3 CA3 N3 111.600 3.000
TS5 HA31 CA3 HA32 107.900 3.000
TS5 HA31 CA3 N3 109.470 3.000
TS5 HA32 CA3 N3 109.470 3.000
TS5 CA3 N3 HN3 118.500 3.000
TS5 CA3 N3 C2 121.500 3.000
TS5 HN3 N3 C2 120.000 3.000
TS5 N3 C2 O2 123.000 3.000
TS5 N3 C2 CA2 116.500 3.000
TS5 O2 C2 CA2 120.500 3.000
TS5 C2 CA2 HA2 108.810 3.000
TS5 C2 CA2 CB2 109.470 3.000
TS5 C2 CA2 N2 111.600 3.000
TS5 HA2 CA2 CB2 108.340 3.000
TS5 HA2 CA2 N2 108.550 3.000
TS5 CB2 CA2 N2 110.000 3.000
TS5 CA2 CB2 HB21 109.470 3.000
TS5 CA2 CB2 HB22 109.470 3.000
TS5 CA2 CB2 SG2 112.500 3.000
TS5 HB21 CB2 HB22 107.900 3.000
TS5 HB21 CB2 SG2 109.470 3.000
TS5 HB22 CB2 SG2 109.470 3.000
TS5 CB2 SG2 HG2 96.000 3.000
TS5 CA2 N2 HN2 118.500 3.000
TS5 CA2 N2 CD1 121.500 3.000
TS5 HN2 N2 CD1 120.000 3.000
TS5 N2 CD1 O1 123.000 3.000
TS5 N2 CD1 CG1 116.500 3.000
TS5 O1 CD1 CG1 120.500 3.000
TS5 CD1 CG1 HG11 109.470 3.000
TS5 CD1 CG1 HG12 109.470 3.000
TS5 CD1 CG1 CB1 109.470 3.000
TS5 HG11 CG1 HG12 107.900 3.000
TS5 HG11 CG1 CB1 109.470 3.000
TS5 HG12 CG1 CB1 109.470 3.000
TS5 CG1 CB1 HB11 109.470 3.000
TS5 CG1 CB1 HB12 109.470 3.000
TS5 CG1 CB1 CA1 111.000 3.000
TS5 HB11 CB1 HB12 107.900 3.000
TS5 HB11 CB1 CA1 109.470 3.000
TS5 HB12 CB1 CA1 109.470 3.000
TS5 CB1 CA1 HA1 108.340 3.000
TS5 CB1 CA1 N1 109.470 3.000
TS5 CB1 CA1 C1 109.470 3.000
TS5 HA1 CA1 N1 109.470 3.000
TS5 HA1 CA1 C1 108.810 3.000
TS5 N1 CA1 C1 109.470 3.000
TS5 CA1 N1 HN12 120.000 3.000
TS5 CA1 N1 HN11 120.000 3.000
TS5 HN12 N1 HN11 120.000 3.000
TS5 CA1 C1 OE1 118.500 3.000
TS5 CA1 C1 OE2 118.500 3.000
TS5 OE1 C1 OE2 123.000 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
TS5 CONST_1 O3 C3 "N1'" "C1'" 0.000 0.000 0
TS5 var_1 C3 "N1'" "C1'" "C2'" -179.980 20.000 3
TS5 var_2 "N1'" "C1'" "C2'" "C3'" -179.983 20.000 3
TS5 var_3 "C1'" "C2'" "C3'" "N2'" -179.983 20.000 3
TS5 var_4 "C2'" "C3'" "N2'" "C4'" -179.979 20.000 3
TS5 var_5 "C3'" "N2'" "C4'" "C5'" 179.985 20.000 3
TS5 var_6 "N2'" "C4'" "C5'" "C6'" 179.971 20.000 3
TS5 var_7 "C4'" "C5'" "C6'" "C7'" 179.968 20.000 3
TS5 var_8 "C5'" "C6'" "C7'" "N3'" 179.987 20.000 3
TS5 var_9 "C6'" "C7'" "N3'" HN31 -179.961 20.000 1
TS5 var_10 O3 C3 CA3 N3 0.073 20.000 3
TS5 var_11 C3 CA3 N3 C2 179.991 20.000 3
TS5 CONST_2 CA3 N3 C2 CA2 180.000 0.000 0
TS5 var_12 N3 C2 CA2 N2 179.984 20.000 3
TS5 var_13 C2 CA2 CB2 SG2 179.976 20.000 3
TS5 var_14 CA2 CB2 SG2 HG2 179.962 20.000 1
TS5 var_15 C2 CA2 N2 CD1 -149.933 20.000 3
TS5 CONST_3 CA2 N2 CD1 CG1 180.000 0.000 0
TS5 var_16 N2 CD1 CG1 CB1 179.931 20.000 3
TS5 var_17 CD1 CG1 CB1 CA1 179.949 20.000 3
TS5 var_18 CG1 CB1 CA1 C1 -179.975 20.000 3
TS5 var_19 CB1 CA1 N1 HN11 -59.993 20.000 1
TS5 var_20 CB1 CA1 C1 OE2 -89.979 20.000 3
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
TS5 chir_01 CA1 N1 C1 CB1 positiv
TS5 chir_02 CA2 N2 C2 CB2 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
TS5 plan-1 N1 0.020
TS5 plan-1 CA1 0.020
TS5 plan-1 HN11 0.020
TS5 plan-1 HN12 0.020
TS5 plan-2 C1 0.020
TS5 plan-2 CA1 0.020
TS5 plan-2 OE1 0.020
TS5 plan-2 OE2 0.020
TS5 plan-3 CD1 0.020
TS5 plan-3 CG1 0.020
TS5 plan-3 O1 0.020
TS5 plan-3 N2 0.020
TS5 plan-3 HN2 0.020
TS5 plan-4 N2 0.020
TS5 plan-4 CD1 0.020
TS5 plan-4 CA2 0.020
TS5 plan-4 HN2 0.020
TS5 plan-5 C2 0.020
TS5 plan-5 CA2 0.020
TS5 plan-5 O2 0.020
TS5 plan-5 N3 0.020
TS5 plan-5 HN3 0.020
TS5 plan-6 N3 0.020
TS5 plan-6 C2 0.020
TS5 plan-6 CA3 0.020
TS5 plan-6 HN3 0.020
TS5 plan-7 C3 0.020
TS5 plan-7 CA3 0.020
TS5 plan-7 O3 0.020
TS5 plan-7 "N1'" 0.020
TS5 plan-7 "HN1'" 0.020
TS5 plan-8 "N1'" 0.020
TS5 plan-8 C3 0.020
TS5 plan-8 "C1'" 0.020
TS5 plan-8 "HN1'" 0.020
TS5 plan-9 "N2'" 0.020
TS5 plan-9 "C3'" 0.020
TS5 plan-9 "C4'" 0.020
TS5 plan-9 "HN2'" 0.020
TS5 plan-10 "N3'" 0.020
TS5 plan-10 "C7'" 0.020
TS5 plan-10 HN31 0.020
TS5 plan-10 HN32 0.020
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