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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
CKK CKK 'N-{[4-({5-[(4-aminopiperidin-1-yl)me' non-polymer 66 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CKK
#
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
CKK F18 F F 0.000 0.000 0.000 0.000
CKK C17 C CR6 0.000 -1.282 -0.352 0.243
CKK C21 C CR6 0.000 -2.230 -0.268 -0.770
CKK C20 C CR16 0.000 -3.546 -0.623 -0.518
CKK H20 H H 0.000 -4.285 -0.557 -1.308
CKK C19 C CR16 0.000 -3.916 -1.061 0.738
CKK H19 H H 0.000 -4.945 -1.338 0.934
CKK C15 C CR6 0.000 -2.971 -1.145 1.751
CKK C16 C CR16 0.000 -1.651 -0.789 1.501
CKK H16 H H 0.000 -0.913 -0.855 2.291
CKK N14 N NH1 0.000 -3.346 -1.590 3.026
CKK HN14 H H 0.000 -4.140 -2.205 3.132
CKK C12 C C 0.000 -2.647 -1.198 4.109
CKK O13 O O 0.000 -1.762 -0.373 3.996
CKK N11 N NH1 0.000 -2.930 -1.721 5.319
CKK HN11 H H 0.000 -3.666 -2.406 5.414
CKK C9 C C 0.000 -2.231 -1.329 6.403
CKK O10 O O 0.000 -1.348 -0.506 6.289
CKK C8 C CH2 0.000 -2.547 -1.913 7.754
CKK H8 H H 0.000 -2.406 -2.996 7.724
CKK H8A H H 0.000 -3.585 -1.690 8.013
CKK C7 C CR6 0.000 -1.630 -1.314 8.789
CKK C4 C CR16 0.000 -2.001 -0.161 9.457
CKK H4 H H 0.000 -2.951 0.310 9.236
CKK C3 C CR16 0.000 -1.161 0.389 10.406
CKK H3 H H 0.000 -1.452 1.291 10.929
CKK C6 C CR16 0.000 -0.414 -1.913 9.065
CKK H6 H H 0.000 -0.122 -2.812 8.538
CKK C5 C CR16 0.000 0.428 -1.363 10.014
CKK H5 H H 0.000 1.379 -1.833 10.231
CKK C2 C CR6 0.000 0.053 -0.212 10.687
CKK F1 F F 0.000 0.876 0.325 11.614
CKK O22 O O2 0.000 -1.866 0.163 -2.007
CKK C23 C CR6 0.000 -1.656 1.488 -2.183
CKK N24 N NRD6 0.000 -1.897 2.339 -1.201
CKK C25 C CR16 0.000 -1.694 3.647 -1.345
CKK H25 H H 0.000 -1.906 4.304 -0.510
CKK N26 N NRD6 0.000 -1.249 4.166 -2.456
CKK N28 N NR56 0.000 -0.972 3.339 -3.554
CKK C29 C CR15 0.000 -0.513 3.580 -4.796
CKK H29 H H 0.000 -0.265 4.555 -5.196
CKK C30 C CR15 0.000 -0.410 2.402 -5.469
CKK H30 H H 0.000 -0.069 2.279 -6.489
CKK C31 C CR5 0.000 -0.824 1.381 -4.612
CKK C27 C CR56 0.000 -1.173 1.978 -3.416
CKK C32 C CH2 0.000 -0.877 -0.091 -4.930
CKK H32 H H 0.000 -0.537 -0.663 -4.064
CKK H32A H H 0.000 -0.228 -0.302 -5.782
CKK N34 N NT 0.000 -2.258 -0.471 -5.258
CKK C35 C CH2 0.000 -3.134 -0.329 -4.088
CKK H35 H H 0.000 -3.045 0.683 -3.688
CKK H35A H H 0.000 -2.837 -1.049 -3.322
CKK C36 C CH2 0.000 -4.584 -0.591 -4.500
CKK H36 H H 0.000 -4.887 0.137 -5.255
CKK H36A H H 0.000 -5.234 -0.500 -3.628
CKK C37 C CH1 0.000 -4.698 -2.005 -5.078
CKK H37 H H 0.000 -4.433 -2.740 -4.305
CKK N39 N NH2 0.000 -6.075 -2.242 -5.529
CKK HN3A H H 0.000 -6.777 -1.518 -5.431
CKK HN39 H H 0.000 -6.332 -3.131 -5.940
CKK C38 C CH2 0.000 -3.740 -2.142 -6.265
CKK H38 H H 0.000 -4.028 -1.440 -7.050
CKK H38A H H 0.000 -3.784 -3.161 -6.655
CKK C33 C CH2 0.000 -2.314 -1.834 -5.800
CKK H33A H H 0.000 -1.631 -1.919 -6.648
CKK H33 H H 0.000 -2.023 -2.547 -5.027
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
CKK F18 n/a C17 START
CKK C17 F18 C21 .
CKK C21 C17 O22 .
CKK C20 C21 C19 .
CKK H20 C20 . .
CKK C19 C20 C15 .
CKK H19 C19 . .
CKK C15 C19 N14 .
CKK C16 C15 H16 .
CKK H16 C16 . .
CKK N14 C15 C12 .
CKK HN14 N14 . .
CKK C12 N14 N11 .
CKK O13 C12 . .
CKK N11 C12 C9 .
CKK HN11 N11 . .
CKK C9 N11 C8 .
CKK O10 C9 . .
CKK C8 C9 C7 .
CKK H8 C8 . .
CKK H8A C8 . .
CKK C7 C8 C6 .
CKK C4 C7 C3 .
CKK H4 C4 . .
CKK C3 C4 H3 .
CKK H3 C3 . .
CKK C6 C7 C5 .
CKK H6 C6 . .
CKK C5 C6 C2 .
CKK H5 C5 . .
CKK C2 C5 F1 .
CKK F1 C2 . .
CKK O22 C21 C23 .
CKK C23 O22 N24 .
CKK N24 C23 C25 .
CKK C25 N24 N26 .
CKK H25 C25 . .
CKK N26 C25 N28 .
CKK N28 N26 C29 .
CKK C29 N28 C30 .
CKK H29 C29 . .
CKK C30 C29 C31 .
CKK H30 C30 . .
CKK C31 C30 C32 .
CKK C27 C31 . .
CKK C32 C31 N34 .
CKK H32 C32 . .
CKK H32A C32 . .
CKK N34 C32 C35 .
CKK C35 N34 C36 .
CKK H35 C35 . .
CKK H35A C35 . .
CKK C36 C35 C37 .
CKK H36 C36 . .
CKK H36A C36 . .
CKK C37 C36 C38 .
CKK H37 C37 . .
CKK N39 C37 HN39 .
CKK HN3A N39 . .
CKK HN39 N39 . .
CKK C38 C37 C33 .
CKK H38 C38 . .
CKK H38A C38 . .
CKK C33 C38 H33 .
CKK H33A C33 . .
CKK H33 C33 . END
CKK C17 C16 . ADD
CKK C23 C27 . ADD
CKK C27 N28 . ADD
CKK C33 N34 . ADD
CKK C2 C3 . 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
CKK N14 C15 single 1.350 0.020
CKK C12 N14 single 1.330 0.020
CKK C17 C16 double 1.390 0.020
CKK C21 C17 single 1.487 0.020
CKK C17 F18 single 1.345 0.020
CKK C16 C15 single 1.390 0.020
CKK C15 C19 double 1.390 0.020
CKK C19 C20 single 1.390 0.020
CKK C20 C21 double 1.390 0.020
CKK O22 C21 single 1.370 0.020
CKK C23 C27 single 1.490 0.020
CKK C23 O22 single 1.370 0.020
CKK N24 C23 double 1.350 0.020
CKK N11 C12 single 1.330 0.020
CKK O13 C12 double 1.220 0.020
CKK C27 N28 single 1.337 0.020
CKK C27 C31 double 1.490 0.020
CKK C33 N34 single 1.469 0.020
CKK C33 C38 single 1.524 0.020
CKK F1 C2 single 1.345 0.020
CKK C2 C3 double 1.390 0.020
CKK C2 C5 single 1.390 0.020
CKK C3 C4 single 1.390 0.020
CKK C4 C7 double 1.390 0.020
CKK C5 C6 double 1.390 0.020
CKK C6 C7 single 1.390 0.020
CKK C7 C8 single 1.511 0.020
CKK C8 C9 single 1.510 0.020
CKK O10 C9 double 1.220 0.020
CKK C9 N11 single 1.330 0.020
CKK C25 N24 single 1.337 0.020
CKK N26 C25 double 1.337 0.020
CKK N28 N26 single 1.400 0.020
CKK C29 N28 single 1.337 0.020
CKK C30 C29 double 1.380 0.020
CKK C31 C30 single 1.387 0.020
CKK C32 C31 single 1.510 0.020
CKK N34 C32 single 1.469 0.020
CKK C35 N34 single 1.469 0.020
CKK C36 C35 single 1.524 0.020
CKK C37 C36 single 1.524 0.020
CKK C38 C37 single 1.524 0.020
CKK N39 C37 single 1.450 0.020
CKK HN14 N14 single 1.010 0.020
CKK H16 C16 single 1.083 0.020
CKK H19 C19 single 1.083 0.020
CKK H20 C20 single 1.083 0.020
CKK H33 C33 single 1.092 0.020
CKK H33A C33 single 1.092 0.020
CKK H3 C3 single 1.083 0.020
CKK H4 C4 single 1.083 0.020
CKK H5 C5 single 1.083 0.020
CKK H6 C6 single 1.083 0.020
CKK H8 C8 single 1.092 0.020
CKK H8A C8 single 1.092 0.020
CKK HN11 N11 single 1.010 0.020
CKK H25 C25 single 1.083 0.020
CKK H29 C29 single 1.083 0.020
CKK H30 C30 single 1.083 0.020
CKK H32 C32 single 1.092 0.020
CKK H32A C32 single 1.092 0.020
CKK H35 C35 single 1.092 0.020
CKK H35A C35 single 1.092 0.020
CKK H36 C36 single 1.092 0.020
CKK H36A C36 single 1.092 0.020
CKK H37 C37 single 1.099 0.020
CKK H38 C38 single 1.092 0.020
CKK H38A C38 single 1.092 0.020
CKK HN39 N39 single 1.010 0.020
CKK HN3A N39 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
CKK F18 C17 C21 120.000 3.000
CKK F18 C17 C16 120.000 3.000
CKK C21 C17 C16 120.000 3.000
CKK C17 C21 C20 120.000 3.000
CKK C17 C21 O22 120.000 3.000
CKK C20 C21 O22 120.000 3.000
CKK C21 C20 H20 120.000 3.000
CKK C21 C20 C19 120.000 3.000
CKK H20 C20 C19 120.000 3.000
CKK C20 C19 H19 120.000 3.000
CKK C20 C19 C15 120.000 3.000
CKK H19 C19 C15 120.000 3.000
CKK C19 C15 C16 120.000 3.000
CKK C19 C15 N14 120.000 3.000
CKK C16 C15 N14 120.000 3.000
CKK C15 C16 H16 120.000 3.000
CKK C15 C16 C17 120.000 3.000
CKK H16 C16 C17 120.000 3.000
CKK C15 N14 HN14 120.000 3.000
CKK C15 N14 C12 120.000 3.000
CKK HN14 N14 C12 120.000 3.000
CKK N14 C12 O13 123.000 3.000
CKK N14 C12 N11 120.000 3.000
CKK O13 C12 N11 123.000 3.000
CKK C12 N11 HN11 120.000 3.000
CKK C12 N11 C9 120.000 3.000
CKK HN11 N11 C9 120.000 3.000
CKK N11 C9 O10 123.000 3.000
CKK N11 C9 C8 116.500 3.000
CKK O10 C9 C8 120.500 3.000
CKK C9 C8 H8 109.470 3.000
CKK C9 C8 H8A 109.470 3.000
CKK C9 C8 C7 109.470 3.000
CKK H8 C8 H8A 107.900 3.000
CKK H8 C8 C7 109.470 3.000
CKK H8A C8 C7 109.470 3.000
CKK C8 C7 C4 120.000 3.000
CKK C8 C7 C6 120.000 3.000
CKK C4 C7 C6 120.000 3.000
CKK C7 C4 H4 120.000 3.000
CKK C7 C4 C3 120.000 3.000
CKK H4 C4 C3 120.000 3.000
CKK C4 C3 H3 120.000 3.000
CKK C4 C3 C2 120.000 3.000
CKK H3 C3 C2 120.000 3.000
CKK C7 C6 H6 120.000 3.000
CKK C7 C6 C5 120.000 3.000
CKK H6 C6 C5 120.000 3.000
CKK C6 C5 H5 120.000 3.000
CKK C6 C5 C2 120.000 3.000
CKK H5 C5 C2 120.000 3.000
CKK C5 C2 F1 120.000 3.000
CKK C5 C2 C3 120.000 3.000
CKK F1 C2 C3 120.000 3.000
CKK C21 O22 C23 120.000 3.000
CKK O22 C23 N24 120.000 3.000
CKK O22 C23 C27 120.000 3.000
CKK N24 C23 C27 120.000 3.000
CKK C23 N24 C25 120.000 3.000
CKK N24 C25 H25 120.000 3.000
CKK N24 C25 N26 120.000 3.000
CKK H25 C25 N26 120.000 3.000
CKK C25 N26 N28 120.000 3.000
CKK N26 N28 C29 120.000 3.000
CKK N26 N28 C27 120.000 3.000
CKK C29 N28 C27 108.000 3.000
CKK N28 C29 H29 108.000 3.000
CKK N28 C29 C30 108.000 3.000
CKK H29 C29 C30 126.000 3.000
CKK C29 C30 H30 126.000 3.000
CKK C29 C30 C31 108.000 3.000
CKK H30 C30 C31 126.000 3.000
CKK C30 C31 C27 108.000 3.000
CKK C30 C31 C32 126.000 3.000
CKK C27 C31 C32 126.000 3.000
CKK C31 C27 C23 132.000 3.000
CKK C31 C27 N28 108.000 3.000
CKK C23 C27 N28 120.000 3.000
CKK C31 C32 H32 109.470 3.000
CKK C31 C32 H32A 109.470 3.000
CKK C31 C32 N34 109.500 3.000
CKK H32 C32 H32A 107.900 3.000
CKK H32 C32 N34 109.470 3.000
CKK H32A C32 N34 109.470 3.000
CKK C32 N34 C35 109.470 3.000
CKK C32 N34 C33 109.470 3.000
CKK C35 N34 C33 109.470 3.000
CKK N34 C35 H35 109.470 3.000
CKK N34 C35 H35A 109.470 3.000
CKK N34 C35 C36 109.470 3.000
CKK H35 C35 H35A 107.900 3.000
CKK H35 C35 C36 109.470 3.000
CKK H35A C35 C36 109.470 3.000
CKK C35 C36 H36 109.470 3.000
CKK C35 C36 H36A 109.470 3.000
CKK C35 C36 C37 111.000 3.000
CKK H36 C36 H36A 107.900 3.000
CKK H36 C36 C37 109.470 3.000
CKK H36A C36 C37 109.470 3.000
CKK C36 C37 H37 108.340 3.000
CKK C36 C37 N39 109.470 3.000
CKK C36 C37 C38 109.470 3.000
CKK H37 C37 N39 109.470 3.000
CKK H37 C37 C38 108.340 3.000
CKK N39 C37 C38 109.470 3.000
CKK C37 N39 HN3A 120.000 3.000
CKK C37 N39 HN39 120.000 3.000
CKK HN3A N39 HN39 120.000 3.000
CKK C37 C38 H38 109.470 3.000
CKK C37 C38 H38A 109.470 3.000
CKK C37 C38 C33 111.000 3.000
CKK H38 C38 H38A 107.900 3.000
CKK H38 C38 C33 109.470 3.000
CKK H38A C38 C33 109.470 3.000
CKK C38 C33 H33A 109.470 3.000
CKK C38 C33 H33 109.470 3.000
CKK C38 C33 N34 109.470 3.000
CKK H33A C33 H33 107.900 3.000
CKK H33A C33 N34 109.470 3.000
CKK H33 C33 N34 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
CKK CONST_1 F18 C17 C16 C15 180.000 0.000 0
CKK CONST_2 F18 C17 C21 O22 0.000 0.000 0
CKK CONST_3 C17 C21 C20 C19 0.000 0.000 0
CKK CONST_4 C21 C20 C19 C15 0.000 0.000 0
CKK CONST_5 C20 C19 C15 N14 180.000 0.000 0
CKK CONST_6 C19 C15 C16 C17 0.000 0.000 0
CKK var_1 C19 C15 N14 C12 -153.660 20.000 1
CKK CONST_7 C15 N14 C12 N11 180.000 0.000 0
CKK CONST_8 N14 C12 N11 C9 180.000 0.000 0
CKK CONST_9 C12 N11 C9 C8 180.000 0.000 0
CKK var_2 N11 C9 C8 C7 179.995 20.000 3
CKK var_3 C9 C8 C7 C6 -89.701 20.000 2
CKK CONST_10 C8 C7 C4 C3 180.000 0.000 0
CKK CONST_11 C7 C4 C3 C2 0.000 0.000 0
CKK CONST_12 C8 C7 C6 C5 180.000 0.000 0
CKK CONST_13 C7 C6 C5 C2 0.000 0.000 0
CKK CONST_14 C6 C5 C2 F1 180.000 0.000 0
CKK CONST_15 C5 C2 C3 C4 0.000 0.000 0
CKK var_4 C17 C21 O22 C23 -75.824 20.000 1
CKK var_5 C21 O22 C23 N24 -4.938 20.000 1
CKK CONST_16 O22 C23 C27 C31 0.000 0.000 0
CKK CONST_17 O22 C23 N24 C25 180.000 0.000 0
CKK CONST_18 C23 N24 C25 N26 0.000 0.000 0
CKK CONST_19 N24 C25 N26 N28 0.000 0.000 0
CKK CONST_20 C25 N26 N28 C29 180.000 0.000 0
CKK CONST_21 N26 N28 C29 C30 180.000 0.000 0
CKK CONST_22 N28 C29 C30 C31 0.000 0.000 0
CKK CONST_23 C29 C30 C31 C32 180.000 0.000 0
CKK CONST_24 C30 C31 C27 C23 180.000 0.000 0
CKK CONST_25 C31 C27 N28 N26 180.000 0.000 0
CKK var_6 C30 C31 C32 N34 -100.044 20.000 2
CKK var_7 C31 C32 N34 C35 -65.805 20.000 1
CKK var_8 C32 N34 C35 C36 180.000 20.000 1
CKK var_9 N34 C35 C36 C37 60.000 20.000 3
CKK var_10 C35 C36 C37 C38 -60.000 20.000 3
CKK var_11 C36 C37 N39 HN39 -180.000 20.000 1
CKK var_12 C36 C37 C38 C33 60.000 20.000 3
CKK var_13 C37 C38 C33 N34 -60.000 20.000 3
CKK var_14 C38 C33 N34 C32 180.000 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
CKK chir_01 N34 C33 C32 C35 positiv
CKK chir_02 C37 C36 C38 N39 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
CKK plan-1 N14 0.020
CKK plan-1 C15 0.020
CKK plan-1 C12 0.020
CKK plan-1 HN14 0.020
CKK plan-2 C17 0.020
CKK plan-2 C16 0.020
CKK plan-2 C21 0.020
CKK plan-2 F18 0.020
CKK plan-2 C15 0.020
CKK plan-2 C19 0.020
CKK plan-2 C20 0.020
CKK plan-2 H16 0.020
CKK plan-2 N14 0.020
CKK plan-2 H19 0.020
CKK plan-2 H20 0.020
CKK plan-2 O22 0.020
CKK plan-2 HN14 0.020
CKK plan-3 C23 0.020
CKK plan-3 C27 0.020
CKK plan-3 O22 0.020
CKK plan-3 N24 0.020
CKK plan-3 C25 0.020
CKK plan-3 N26 0.020
CKK plan-3 N28 0.020
CKK plan-3 C31 0.020
CKK plan-3 C29 0.020
CKK plan-3 C30 0.020
CKK plan-3 H25 0.020
CKK plan-3 H29 0.020
CKK plan-3 H30 0.020
CKK plan-3 C32 0.020
CKK plan-4 C12 0.020
CKK plan-4 N14 0.020
CKK plan-4 N11 0.020
CKK plan-4 O13 0.020
CKK plan-4 HN14 0.020
CKK plan-4 HN11 0.020
CKK plan-5 C2 0.020
CKK plan-5 F1 0.020
CKK plan-5 C3 0.020
CKK plan-5 C5 0.020
CKK plan-5 C4 0.020
CKK plan-5 C6 0.020
CKK plan-5 C7 0.020
CKK plan-5 H3 0.020
CKK plan-5 H4 0.020
CKK plan-5 H5 0.020
CKK plan-5 H6 0.020
CKK plan-5 C8 0.020
CKK plan-6 C9 0.020
CKK plan-6 C8 0.020
CKK plan-6 O10 0.020
CKK plan-6 N11 0.020
CKK plan-6 HN11 0.020
CKK plan-7 N11 0.020
CKK plan-7 C12 0.020
CKK plan-7 C9 0.020
CKK plan-7 HN11 0.020
CKK plan-8 N39 0.020
CKK plan-8 C37 0.020
CKK plan-8 HN39 0.020
CKK plan-8 HN3A 0.020
# ------------------------------------------------------
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