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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
SII SII 'N-(4-{[4-(cyclohexylamino)-1-(3-fluo' non-polymer 70 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SII
#
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
SII O2 O O 0.000 0.000 0.000 0.000
SII C22 C CR5 0.000 -1.023 -0.556 0.355
SII N4 N NRD5 0.000 -1.114 -1.868 0.598
SII C21 C CR5 0.000 -2.320 -2.226 0.967
SII N5 N NH1 0.000 -2.738 -3.471 1.283
SII HN5 H H 0.000 -3.698 -3.628 1.556
SII C25 C CH1 0.000 -1.799 -4.595 1.232
SII H25 H H 0.000 -1.093 -4.443 0.404
SII C26 C CH2 0.000 -1.029 -4.676 2.552
SII H26 H H 0.000 -1.731 -4.825 3.374
SII H26A H H 0.000 -0.478 -3.746 2.709
SII C27 C CH2 0.000 -0.048 -5.849 2.498
SII H27 H H 0.000 0.502 -5.906 3.439
SII H27A H H 0.000 0.655 -5.698 1.676
SII C28 C CH2 0.000 -0.821 -7.151 2.277
SII H28 H H 0.000 -1.523 -7.301 3.100
SII H28A H H 0.000 -0.121 -7.988 2.240
SII C23 C CH2 0.000 -1.592 -7.069 0.957
SII H23A H H 0.000 -2.142 -7.998 0.799
SII H23 H H 0.000 -0.888 -6.920 0.135
SII C24 C CH2 0.000 -2.572 -5.896 1.011
SII H24A H H 0.000 -3.122 -5.836 0.070
SII H24 H H 0.000 -3.275 -6.045 1.833
SII C17 C CT 0.000 -3.146 -0.962 0.965
SII C16 C CH2 0.000 -4.292 -1.072 -0.034
SII H16A H H 0.000 -4.923 -1.925 0.228
SII H16 H H 0.000 -3.888 -1.215 -1.038
SII N3 N NR5 0.000 -2.197 0.080 0.548
SII C11 C CR6 0.000 -2.456 1.444 0.386
SII C12 C CR16 0.000 -3.730 1.943 0.627
SII H12 H H 0.000 -4.523 1.276 0.940
SII C13 C CR16 0.000 -3.985 3.292 0.466
SII H13 H H 0.000 -4.978 3.681 0.654
SII C14 C CR16 0.000 -2.973 4.145 0.065
SII H14 H H 0.000 -3.175 5.201 -0.061
SII C15 C CR6 0.000 -1.703 3.651 -0.177
SII F1 F F 0.000 -0.716 4.487 -0.569
SII C10 C CR16 0.000 -1.442 2.302 -0.017
SII H10 H H 0.000 -0.448 1.916 -0.205
SII C18 C CH2 0.000 -3.681 -0.670 2.364
SII H18 H H 0.000 -2.845 -0.527 3.052
SII H18A H H 0.000 -4.291 -1.509 2.704
SII C19 C CH2 0.000 -4.534 0.602 2.325
SII H19 H H 0.000 -3.915 1.447 2.016
SII H19A H H 0.000 -4.944 0.796 3.318
SII N2 N NT 0.000 -5.634 0.424 1.367
SII C20 C CH2 0.000 -5.126 0.212 0.006
SII H20A H H 0.000 -4.503 1.061 -0.286
SII H20 H H 0.000 -5.966 0.124 -0.686
SII C7 C CH2 0.000 -6.561 1.562 1.413
SII H7 H H 0.000 -6.072 2.445 0.995
SII H7A H H 0.000 -6.842 1.760 2.449
SII C5 C CR6 0.000 -7.793 1.239 0.608
SII C6 C CR16 0.000 -7.840 1.551 -0.739
SII H6 H H 0.000 -6.991 2.027 -1.214
SII C1 C CR16 0.000 -8.968 1.256 -1.479
SII H1 H H 0.000 -9.004 1.501 -2.533
SII C4 C CR16 0.000 -8.875 0.631 1.217
SII H4 H H 0.000 -8.835 0.386 2.271
SII C3 C CR16 0.000 -10.006 0.334 0.483
SII H3 H H 0.000 -10.853 -0.142 0.961
SII C2 C CR6 0.000 -10.057 0.647 -0.869
SII N1 N NH1 0.000 -11.201 0.348 -1.616
SII HN1 H H 0.000 -12.099 0.282 -1.158
SII C8 C C 0.000 -11.105 0.147 -2.946
SII O1 O O 0.000 -10.016 0.121 -3.478
SII C9 C CH3 0.000 -12.352 -0.045 -3.770
SII H9B H H 0.000 -12.410 0.715 -4.507
SII H9A H H 0.000 -12.323 -0.992 -4.243
SII H9 H H 0.000 -13.204 0.009 -3.142
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
SII O2 n/a C22 START
SII C22 O2 N4 .
SII N4 C22 C21 .
SII C21 N4 C17 .
SII N5 C21 C25 .
SII HN5 N5 . .
SII C25 N5 C24 .
SII H25 C25 . .
SII C26 C25 C27 .
SII H26 C26 . .
SII H26A C26 . .
SII C27 C26 C28 .
SII H27 C27 . .
SII H27A C27 . .
SII C28 C27 C23 .
SII H28 C28 . .
SII H28A C28 . .
SII C23 C28 H23 .
SII H23A C23 . .
SII H23 C23 . .
SII C24 C25 H24 .
SII H24A C24 . .
SII H24 C24 . .
SII C17 C21 C18 .
SII C16 C17 H16 .
SII H16A C16 . .
SII H16 C16 . .
SII N3 C17 C11 .
SII C11 N3 C12 .
SII C12 C11 C13 .
SII H12 C12 . .
SII C13 C12 C14 .
SII H13 C13 . .
SII C14 C13 C15 .
SII H14 C14 . .
SII C15 C14 C10 .
SII F1 C15 . .
SII C10 C15 H10 .
SII H10 C10 . .
SII C18 C17 C19 .
SII H18 C18 . .
SII H18A C18 . .
SII C19 C18 N2 .
SII H19 C19 . .
SII H19A C19 . .
SII N2 C19 C7 .
SII C20 N2 H20 .
SII H20A C20 . .
SII H20 C20 . .
SII C7 N2 C5 .
SII H7 C7 . .
SII H7A C7 . .
SII C5 C7 C4 .
SII C6 C5 C1 .
SII H6 C6 . .
SII C1 C6 H1 .
SII H1 C1 . .
SII C4 C5 C3 .
SII H4 C4 . .
SII C3 C4 C2 .
SII H3 C3 . .
SII C2 C3 N1 .
SII N1 C2 C8 .
SII HN1 N1 . .
SII C8 N1 C9 .
SII O1 C8 . .
SII C9 C8 H9 .
SII H9B C9 . .
SII H9A C9 . .
SII H9 C9 . END
SII C1 C2 . ADD
SII C10 C11 . ADD
SII C16 C20 . ADD
SII C22 N3 . ADD
SII C24 C23 . 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
SII C1 C2 double 1.390 0.020
SII C1 C6 single 1.390 0.020
SII C2 C3 single 1.390 0.020
SII N1 C2 single 1.350 0.020
SII C3 C4 double 1.390 0.020
SII C7 N2 single 1.469 0.020
SII C5 C7 single 1.511 0.020
SII C9 C8 single 1.500 0.020
SII C8 N1 single 1.330 0.020
SII O1 C8 double 1.220 0.020
SII C10 C11 double 1.390 0.020
SII C10 C15 single 1.390 0.020
SII C12 C11 single 1.390 0.020
SII C11 N3 single 1.337 0.020
SII C13 C12 double 1.390 0.020
SII C14 C13 single 1.390 0.020
SII C15 C14 double 1.390 0.020
SII F1 C15 single 1.345 0.020
SII C16 C20 single 1.524 0.020
SII C16 C17 single 1.524 0.020
SII N2 C19 single 1.469 0.020
SII C19 C18 single 1.524 0.020
SII C20 N2 single 1.469 0.020
SII C21 N4 double 1.350 0.020
SII N5 C21 single 1.350 0.020
SII C17 C21 single 1.500 0.020
SII C22 O2 double 1.285 0.020
SII C22 N3 single 1.337 0.020
SII N4 C22 single 1.350 0.020
SII C24 C23 single 1.524 0.020
SII C24 C25 single 1.524 0.020
SII C27 C26 single 1.524 0.020
SII C28 C27 single 1.524 0.020
SII N3 C17 single 1.485 0.020
SII C4 C5 single 1.390 0.020
SII C6 C5 double 1.390 0.020
SII C25 N5 single 1.450 0.020
SII C18 C17 single 1.524 0.020
SII C23 C28 single 1.524 0.020
SII C26 C25 single 1.524 0.020
SII H1 C1 single 1.083 0.020
SII H3 C3 single 1.083 0.020
SII H7 C7 single 1.092 0.020
SII H7A C7 single 1.092 0.020
SII H9 C9 single 1.059 0.020
SII H9A C9 single 1.059 0.020
SII H9B C9 single 1.059 0.020
SII H10 C10 single 1.083 0.020
SII H12 C12 single 1.083 0.020
SII H13 C13 single 1.083 0.020
SII H14 C14 single 1.083 0.020
SII H16 C16 single 1.092 0.020
SII H16A C16 single 1.092 0.020
SII H19 C19 single 1.092 0.020
SII H19A C19 single 1.092 0.020
SII H20 C20 single 1.092 0.020
SII H20A C20 single 1.092 0.020
SII H24 C24 single 1.092 0.020
SII H24A C24 single 1.092 0.020
SII H27 C27 single 1.092 0.020
SII H27A C27 single 1.092 0.020
SII HN1 N1 single 1.010 0.020
SII H4 C4 single 1.083 0.020
SII HN5 N5 single 1.010 0.020
SII H6 C6 single 1.083 0.020
SII H18 C18 single 1.092 0.020
SII H18A C18 single 1.092 0.020
SII H23 C23 single 1.092 0.020
SII H23A C23 single 1.092 0.020
SII H25 C25 single 1.099 0.020
SII H26 C26 single 1.092 0.020
SII H26A C26 single 1.092 0.020
SII H28 C28 single 1.092 0.020
SII H28A C28 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
SII O2 C22 N4 108.000 3.000
SII O2 C22 N3 108.000 3.000
SII N4 C22 N3 108.000 3.000
SII C22 N4 C21 108.000 3.000
SII N4 C21 N5 108.000 3.000
SII N4 C21 C17 108.000 3.000
SII N5 C21 C17 108.000 3.000
SII C21 N5 HN5 120.000 3.000
SII C21 N5 C25 120.000 3.000
SII HN5 N5 C25 118.500 3.000
SII N5 C25 H25 108.550 3.000
SII N5 C25 C26 110.000 3.000
SII N5 C25 C24 110.000 3.000
SII H25 C25 C26 108.340 3.000
SII H25 C25 C24 108.340 3.000
SII C26 C25 C24 109.470 3.000
SII C25 C26 H26 109.470 3.000
SII C25 C26 H26A 109.470 3.000
SII C25 C26 C27 111.000 3.000
SII H26 C26 H26A 107.900 3.000
SII H26 C26 C27 109.470 3.000
SII H26A C26 C27 109.470 3.000
SII C26 C27 H27 109.470 3.000
SII C26 C27 H27A 109.470 3.000
SII C26 C27 C28 111.000 3.000
SII H27 C27 H27A 107.900 3.000
SII H27 C27 C28 109.470 3.000
SII H27A C27 C28 109.470 3.000
SII C27 C28 H28 109.470 3.000
SII C27 C28 H28A 109.470 3.000
SII C27 C28 C23 111.000 3.000
SII H28 C28 H28A 107.900 3.000
SII H28 C28 C23 109.470 3.000
SII H28A C28 C23 109.470 3.000
SII C28 C23 H23A 109.470 3.000
SII C28 C23 H23 109.470 3.000
SII C28 C23 C24 111.000 3.000
SII H23A C23 H23 107.900 3.000
SII H23A C23 C24 109.470 3.000
SII H23 C23 C24 109.470 3.000
SII C25 C24 H24A 109.470 3.000
SII C25 C24 H24 109.470 3.000
SII C25 C24 C23 111.000 3.000
SII H24A C24 H24 107.900 3.000
SII H24A C24 C23 109.470 3.000
SII H24 C24 C23 109.470 3.000
SII C21 C17 C16 109.470 3.000
SII C21 C17 N3 109.500 3.000
SII C21 C17 C18 109.470 3.000
SII C16 C17 N3 109.500 3.000
SII C16 C17 C18 111.000 3.000
SII N3 C17 C18 109.500 3.000
SII C17 C16 H16A 109.470 3.000
SII C17 C16 H16 109.470 3.000
SII C17 C16 C20 111.000 3.000
SII H16A C16 H16 107.900 3.000
SII H16A C16 C20 109.470 3.000
SII H16 C16 C20 109.470 3.000
SII C17 N3 C11 108.000 3.000
SII C17 N3 C22 108.000 3.000
SII C11 N3 C22 108.000 3.000
SII N3 C11 C12 132.000 3.000
SII N3 C11 C10 132.000 3.000
SII C12 C11 C10 120.000 3.000
SII C11 C12 H12 120.000 3.000
SII C11 C12 C13 120.000 3.000
SII H12 C12 C13 120.000 3.000
SII C12 C13 H13 120.000 3.000
SII C12 C13 C14 120.000 3.000
SII H13 C13 C14 120.000 3.000
SII C13 C14 H14 120.000 3.000
SII C13 C14 C15 120.000 3.000
SII H14 C14 C15 120.000 3.000
SII C14 C15 F1 120.000 3.000
SII C14 C15 C10 120.000 3.000
SII F1 C15 C10 120.000 3.000
SII C15 C10 H10 120.000 3.000
SII C15 C10 C11 120.000 3.000
SII H10 C10 C11 120.000 3.000
SII C17 C18 H18 109.470 3.000
SII C17 C18 H18A 109.470 3.000
SII C17 C18 C19 111.000 3.000
SII H18 C18 H18A 107.900 3.000
SII H18 C18 C19 109.470 3.000
SII H18A C18 C19 109.470 3.000
SII C18 C19 H19 109.470 3.000
SII C18 C19 H19A 109.470 3.000
SII C18 C19 N2 109.470 3.000
SII H19 C19 H19A 107.900 3.000
SII H19 C19 N2 109.470 3.000
SII H19A C19 N2 109.470 3.000
SII C19 N2 C20 109.470 3.000
SII C19 N2 C7 109.470 3.000
SII C20 N2 C7 109.470 3.000
SII N2 C20 H20A 109.470 3.000
SII N2 C20 H20 109.470 3.000
SII N2 C20 C16 109.470 3.000
SII H20A C20 H20 107.900 3.000
SII H20A C20 C16 109.470 3.000
SII H20 C20 C16 109.470 3.000
SII N2 C7 H7 109.470 3.000
SII N2 C7 H7A 109.470 3.000
SII N2 C7 C5 109.500 3.000
SII H7 C7 H7A 107.900 3.000
SII H7 C7 C5 109.470 3.000
SII H7A C7 C5 109.470 3.000
SII C7 C5 C6 120.000 3.000
SII C7 C5 C4 120.000 3.000
SII C6 C5 C4 120.000 3.000
SII C5 C6 H6 120.000 3.000
SII C5 C6 C1 120.000 3.000
SII H6 C6 C1 120.000 3.000
SII C6 C1 H1 120.000 3.000
SII C6 C1 C2 120.000 3.000
SII H1 C1 C2 120.000 3.000
SII C5 C4 H4 120.000 3.000
SII C5 C4 C3 120.000 3.000
SII H4 C4 C3 120.000 3.000
SII C4 C3 H3 120.000 3.000
SII C4 C3 C2 120.000 3.000
SII H3 C3 C2 120.000 3.000
SII C3 C2 N1 120.000 3.000
SII C3 C2 C1 120.000 3.000
SII N1 C2 C1 120.000 3.000
SII C2 N1 HN1 120.000 3.000
SII C2 N1 C8 120.000 3.000
SII HN1 N1 C8 120.000 3.000
SII N1 C8 O1 123.000 3.000
SII N1 C8 C9 116.500 3.000
SII O1 C8 C9 123.000 3.000
SII C8 C9 H9B 109.470 3.000
SII C8 C9 H9A 109.470 3.000
SII C8 C9 H9 109.470 3.000
SII H9B C9 H9A 109.470 3.000
SII H9B C9 H9 109.470 3.000
SII H9A C9 H9 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
SII CONST_1 O2 C22 N3 C17 180.000 0.000 0
SII CONST_2 O2 C22 N4 C21 180.000 0.000 0
SII CONST_3 C22 N4 C21 C17 0.000 0.000 0
SII var_1 N4 C21 N5 C25 -0.060 20.000 1
SII var_2 C21 N5 C25 C24 -154.980 20.000 3
SII var_3 N5 C25 C26 C27 180.000 20.000 3
SII var_4 C25 C26 C27 C28 -60.000 20.000 3
SII var_5 C26 C27 C28 C23 60.000 20.000 3
SII var_6 C27 C28 C23 C24 -60.000 20.000 3
SII var_7 N5 C25 C24 C23 180.000 20.000 3
SII var_8 C25 C24 C23 C28 60.000 20.000 3
SII CONST_4 N4 C21 C17 C18 -120.000 0.000 0
SII var_9 C21 C17 C16 C20 180.000 20.000 1
SII var_10 C17 C16 C20 N2 -60.000 20.000 3
SII CONST_5 C21 C17 N3 C11 180.000 0.000 0
SII var_11 C17 N3 C11 C12 -0.083 20.000 1
SII CONST_6 N3 C11 C12 C13 180.000 0.000 0
SII CONST_7 C11 C12 C13 C14 0.000 0.000 0
SII CONST_8 C12 C13 C14 C15 0.000 0.000 0
SII CONST_9 C13 C14 C15 C10 0.000 0.000 0
SII CONST_10 C14 C15 C10 C11 0.000 0.000 0
SII CONST_11 C15 C10 C11 N3 180.000 0.000 0
SII var_12 C21 C17 C18 C19 180.000 20.000 1
SII var_13 C17 C18 C19 N2 60.000 20.000 3
SII var_14 C18 C19 N2 C7 180.000 20.000 1
SII var_15 C19 N2 C20 C16 60.000 20.000 1
SII var_16 C19 N2 C7 C5 -170.012 20.000 1
SII var_17 N2 C7 C5 C4 89.979 20.000 2
SII CONST_12 C7 C5 C6 C1 180.000 0.000 0
SII CONST_13 C5 C6 C1 C2 0.000 0.000 0
SII CONST_14 C6 C1 C2 C3 0.000 0.000 0
SII CONST_15 C7 C5 C4 C3 180.000 0.000 0
SII CONST_16 C5 C4 C3 C2 0.000 0.000 0
SII CONST_17 C4 C3 C2 N1 180.000 0.000 0
SII var_18 C3 C2 N1 C8 -153.997 20.000 1
SII CONST_18 C2 N1 C8 C9 180.000 0.000 0
SII var_19 N1 C8 C9 H9 -0.023 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
SII chir_01 N2 C7 C19 C20 positiv
SII chir_02 C17 C16 C21 N3 negativ
SII chir_03 C25 C24 N5 C26 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
SII plan-1 C1 0.020
SII plan-1 C2 0.020
SII plan-1 C6 0.020
SII plan-1 H1 0.020
SII plan-1 C3 0.020
SII plan-1 C4 0.020
SII plan-1 C5 0.020
SII plan-1 N1 0.020
SII plan-1 H3 0.020
SII plan-1 H4 0.020
SII plan-1 C7 0.020
SII plan-1 H6 0.020
SII plan-1 HN1 0.020
SII plan-2 C8 0.020
SII plan-2 C9 0.020
SII plan-2 N1 0.020
SII plan-2 O1 0.020
SII plan-2 HN1 0.020
SII plan-3 C10 0.020
SII plan-3 C11 0.020
SII plan-3 C15 0.020
SII plan-3 H10 0.020
SII plan-3 C12 0.020
SII plan-3 C13 0.020
SII plan-3 C14 0.020
SII plan-3 N3 0.020
SII plan-3 H12 0.020
SII plan-3 H13 0.020
SII plan-3 H14 0.020
SII plan-3 F1 0.020
SII plan-4 C21 0.020
SII plan-4 N4 0.020
SII plan-4 N5 0.020
SII plan-4 C17 0.020
SII plan-4 C22 0.020
SII plan-4 N3 0.020
SII plan-4 O2 0.020
SII plan-4 C11 0.020
SII plan-4 HN5 0.020
SII plan-5 N1 0.020
SII plan-5 C2 0.020
SII plan-5 C8 0.020
SII plan-5 HN1 0.020
SII plan-6 N5 0.020
SII plan-6 C21 0.020
SII plan-6 C25 0.020
SII plan-6 HN5 0.020
# ------------------------------------------------------
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