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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
ILI ILI 'N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-' non-polymer 70 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ILI
#
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
ILI O29 O O 0.000 0.000 0.000 0.000
ILI C28 C C 0.000 -0.046 -1.216 0.039
ILI C30 C CR5 0.000 1.119 -1.979 0.510
ILI O34 O O2 0.000 1.181 -3.325 0.596
ILI C33 C CR56 0.000 2.381 -3.720 1.062
ILI C38 C CR16 0.000 2.937 -4.966 1.327
ILI H38 H H 0.000 2.359 -5.865 1.153
ILI C37 C CR16 0.000 4.224 -5.054 1.812
ILI H37 H H 0.000 4.653 -6.028 2.018
ILI C36 C CR16 0.000 4.977 -3.911 2.041
ILI H36 H H 0.000 5.987 -3.999 2.423
ILI C35 C CR16 0.000 4.452 -2.674 1.786
ILI H35 H H 0.000 5.044 -1.785 1.965
ILI C32 C CR56 0.000 3.149 -2.563 1.295
ILI C31 C CR15 0.000 2.296 -1.438 0.917
ILI H31 H H 0.000 2.550 -0.386 0.955
ILI N27 N NH1 0.000 -1.164 -1.861 -0.347
ILI HN27 H H 0.000 -1.234 -2.862 -0.233
ILI C22 C CH1 0.000 -2.279 -1.110 -0.931
ILI H22 H H 0.000 -2.342 -0.120 -0.458
ILI C23 C CH2 0.000 -2.049 -0.943 -2.435
ILI H231 H H 0.000 -2.050 -1.925 -2.913
ILI H232 H H 0.000 -1.085 -0.459 -2.603
ILI C24 C CH1 0.000 -3.166 -0.083 -3.029
ILI H24 H H 0.000 -4.141 -0.517 -2.768
ILI C25 C CH3 0.000 -3.019 -0.038 -4.552
ILI H253 H H 0.000 -3.084 -1.020 -4.943
ILI H252 H H 0.000 -3.792 0.558 -4.965
ILI H251 H H 0.000 -2.079 0.380 -4.805
ILI C26 C CH3 0.000 -3.071 1.336 -2.465
ILI H263 H H 0.000 -2.096 1.717 -2.626
ILI H262 H H 0.000 -3.778 1.958 -2.950
ILI H261 H H 0.000 -3.274 1.318 -1.425
ILI C20 C C 0.000 -3.565 -1.860 -0.701
ILI O21 O O 0.000 -3.539 -3.049 -0.460
ILI N19 N NH1 0.000 -4.744 -1.210 -0.760
ILI HN19 H H 0.000 -4.765 -0.219 -0.954
ILI C13 C CH1 0.000 -5.992 -1.939 -0.546
ILI H13 H H 0.000 -5.860 -2.946 -0.966
ILI C14 C C1 0.000 -6.291 -2.099 0.910
ILI H14 H H 0.000 -6.212 -3.102 1.293
ILI C12 C CH1 0.000 -7.153 -1.285 -1.284
ILI H12 H H 0.000 -7.024 -1.450 -2.363
ILI O17 O OH1 0.000 -8.384 -1.887 -0.869
ILI HO17 H H 0.000 -9.117 -1.499 -1.367
ILI C11 C CH2 0.000 -7.211 0.212 -1.023
ILI H111 H H 0.000 -7.901 0.662 -1.740
ILI H112 H H 0.000 -6.212 0.627 -1.172
ILI N10 N N 0.000 -7.661 0.501 0.336
ILI C16 C CH1 0.000 -6.815 0.266 1.501
ILI H16 H H 0.000 -7.333 0.693 2.371
ILI C18 C CH3 0.000 -5.475 0.986 1.374
ILI H183 H H 0.000 -5.643 2.015 1.187
ILI H182 H H 0.000 -4.928 0.875 2.274
ILI H181 H H 0.000 -4.924 0.567 0.572
ILI C15 C C1 0.000 -6.631 -1.201 1.768
ILI H15 H H 0.000 -6.800 -1.535 2.778
ILI S7 S ST 0.000 -9.188 1.116 0.558
ILI O8 O OS 0.000 -9.541 0.799 1.897
ILI O9 O OS 0.000 -9.927 0.743 -0.598
ILI C4 C CR6 0.000 -9.062 2.873 0.499
ILI C5 C CR16 0.000 -9.197 3.527 -0.711
ILI H5 H H 0.000 -9.380 2.967 -1.620
ILI C6 C CR16 0.000 -9.096 4.909 -0.746
ILI H6 H H 0.000 -9.198 5.448 -1.680
ILI C1 C CR16 0.000 -8.862 5.584 0.442
ILI H1 H H 0.000 -8.778 6.664 0.451
ILI C2 C CR16 0.000 -8.739 4.862 1.614
ILI H2 H H 0.000 -8.553 5.382 2.546
ILI N3 N NRD6 0.000 -8.846 3.548 1.610
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
ILI O29 n/a C28 START
ILI C28 O29 N27 .
ILI C30 C28 O34 .
ILI O34 C30 C33 .
ILI C33 O34 C38 .
ILI C38 C33 C37 .
ILI H38 C38 . .
ILI C37 C38 C36 .
ILI H37 C37 . .
ILI C36 C37 C35 .
ILI H36 C36 . .
ILI C35 C36 C32 .
ILI H35 C35 . .
ILI C32 C35 C31 .
ILI C31 C32 H31 .
ILI H31 C31 . .
ILI N27 C28 C22 .
ILI HN27 N27 . .
ILI C22 N27 C20 .
ILI H22 C22 . .
ILI C23 C22 C24 .
ILI H231 C23 . .
ILI H232 C23 . .
ILI C24 C23 C26 .
ILI H24 C24 . .
ILI C25 C24 H251 .
ILI H253 C25 . .
ILI H252 C25 . .
ILI H251 C25 . .
ILI C26 C24 H261 .
ILI H263 C26 . .
ILI H262 C26 . .
ILI H261 C26 . .
ILI C20 C22 N19 .
ILI O21 C20 . .
ILI N19 C20 C13 .
ILI HN19 N19 . .
ILI C13 N19 C12 .
ILI H13 C13 . .
ILI C14 C13 H14 .
ILI H14 C14 . .
ILI C12 C13 C11 .
ILI H12 C12 . .
ILI O17 C12 HO17 .
ILI HO17 O17 . .
ILI C11 C12 N10 .
ILI H111 C11 . .
ILI H112 C11 . .
ILI N10 C11 S7 .
ILI C16 N10 C15 .
ILI H16 C16 . .
ILI C18 C16 H181 .
ILI H183 C18 . .
ILI H182 C18 . .
ILI H181 C18 . .
ILI C15 C16 H15 .
ILI H15 C15 . .
ILI S7 N10 C4 .
ILI O8 S7 . .
ILI O9 S7 . .
ILI C4 S7 C5 .
ILI C5 C4 C6 .
ILI H5 C5 . .
ILI C6 C5 C1 .
ILI H6 C6 . .
ILI C1 C6 C2 .
ILI H1 C1 . .
ILI C2 C1 N3 .
ILI H2 C2 . .
ILI N3 C2 . END
ILI N3 C4 . ADD
ILI C15 C14 . ADD
ILI C30 C31 . ADD
ILI C32 C33 . 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
ILI N3 C4 single 1.350 0.020
ILI N3 C2 double 1.337 0.020
ILI C5 C4 double 1.390 0.020
ILI C4 S7 single 1.595 0.020
ILI C6 C5 single 1.390 0.020
ILI H5 C5 single 1.083 0.020
ILI C1 C6 double 1.390 0.020
ILI H6 C6 single 1.083 0.020
ILI C12 C13 single 1.524 0.020
ILI C14 C13 single 1.510 0.020
ILI C13 N19 single 1.450 0.020
ILI H13 C13 single 1.099 0.020
ILI C15 C14 double 1.330 0.020
ILI C15 C16 single 1.510 0.020
ILI H15 C15 single 1.077 0.020
ILI C20 C22 single 1.500 0.020
ILI N19 C20 single 1.330 0.020
ILI O21 C20 double 1.220 0.020
ILI C23 C22 single 1.524 0.020
ILI C22 N27 single 1.450 0.020
ILI H22 C22 single 1.099 0.020
ILI C26 C24 single 1.524 0.020
ILI C24 C23 single 1.524 0.020
ILI C25 C24 single 1.524 0.020
ILI H24 C24 single 1.099 0.020
ILI H261 C26 single 1.059 0.020
ILI H262 C26 single 1.059 0.020
ILI H263 C26 single 1.059 0.020
ILI N27 C28 single 1.330 0.020
ILI C28 O29 double 1.220 0.020
ILI C30 C28 single 1.490 0.020
ILI C2 C1 single 1.390 0.020
ILI H1 C1 single 1.083 0.020
ILI H2 C2 single 1.083 0.020
ILI O8 S7 double 1.436 0.020
ILI O9 S7 double 1.436 0.020
ILI S7 N10 single 1.520 0.020
ILI N10 C11 single 1.455 0.020
ILI C16 N10 single 1.455 0.020
ILI C11 C12 single 1.524 0.020
ILI H111 C11 single 1.092 0.020
ILI H112 C11 single 1.092 0.020
ILI O17 C12 single 1.432 0.020
ILI H12 C12 single 1.099 0.020
ILI H14 C14 single 1.077 0.020
ILI C18 C16 single 1.524 0.020
ILI H16 C16 single 1.099 0.020
ILI HO17 O17 single 0.967 0.020
ILI H181 C18 single 1.059 0.020
ILI H182 C18 single 1.059 0.020
ILI H183 C18 single 1.059 0.020
ILI HN19 N19 single 1.010 0.020
ILI H231 C23 single 1.092 0.020
ILI H232 C23 single 1.092 0.020
ILI H251 C25 single 1.059 0.020
ILI H252 C25 single 1.059 0.020
ILI H253 C25 single 1.059 0.020
ILI HN27 N27 single 1.010 0.020
ILI C30 C31 double 1.387 0.020
ILI O34 C30 single 1.370 0.020
ILI C31 C32 single 1.440 0.020
ILI H31 C31 single 1.083 0.020
ILI C32 C33 single 1.490 0.020
ILI C32 C35 double 1.390 0.020
ILI C33 O34 single 1.329 0.020
ILI C38 C33 double 1.390 0.020
ILI C35 C36 single 1.390 0.020
ILI H35 C35 single 1.083 0.020
ILI C36 C37 double 1.390 0.020
ILI H36 C36 single 1.083 0.020
ILI C37 C38 single 1.390 0.020
ILI H37 C37 single 1.083 0.020
ILI H38 C38 single 1.083 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
ILI O29 C28 C30 120.500 3.000
ILI O29 C28 N27 123.000 3.000
ILI C30 C28 N27 120.000 3.000
ILI C28 C30 O34 108.000 3.000
ILI C28 C30 C31 126.000 3.000
ILI O34 C30 C31 108.000 3.000
ILI C30 O34 C33 120.000 3.000
ILI O34 C33 C38 120.000 3.000
ILI O34 C33 C32 120.000 3.000
ILI C38 C33 C32 120.000 3.000
ILI C33 C38 H38 120.000 3.000
ILI C33 C38 C37 120.000 3.000
ILI H38 C38 C37 120.000 3.000
ILI C38 C37 H37 120.000 3.000
ILI C38 C37 C36 120.000 3.000
ILI H37 C37 C36 120.000 3.000
ILI C37 C36 H36 120.000 3.000
ILI C37 C36 C35 120.000 3.000
ILI H36 C36 C35 120.000 3.000
ILI C36 C35 H35 120.000 3.000
ILI C36 C35 C32 120.000 3.000
ILI H35 C35 C32 120.000 3.000
ILI C35 C32 C31 126.000 3.000
ILI C35 C32 C33 120.000 3.000
ILI C31 C32 C33 120.000 3.000
ILI C32 C31 H31 108.000 3.000
ILI C32 C31 C30 108.000 3.000
ILI H31 C31 C30 126.000 3.000
ILI C28 N27 HN27 120.000 3.000
ILI C28 N27 C22 121.500 3.000
ILI HN27 N27 C22 118.500 3.000
ILI N27 C22 H22 108.550 3.000
ILI N27 C22 C23 110.000 3.000
ILI N27 C22 C20 111.600 3.000
ILI H22 C22 C23 108.340 3.000
ILI H22 C22 C20 108.810 3.000
ILI C23 C22 C20 109.470 3.000
ILI C22 C23 H231 109.470 3.000
ILI C22 C23 H232 109.470 3.000
ILI C22 C23 C24 111.000 3.000
ILI H231 C23 H232 107.900 3.000
ILI H231 C23 C24 109.470 3.000
ILI H232 C23 C24 109.470 3.000
ILI C23 C24 H24 108.340 3.000
ILI C23 C24 C25 111.000 3.000
ILI C23 C24 C26 111.000 3.000
ILI H24 C24 C25 108.340 3.000
ILI H24 C24 C26 108.340 3.000
ILI C25 C24 C26 111.000 3.000
ILI C24 C25 H253 109.470 3.000
ILI C24 C25 H252 109.470 3.000
ILI C24 C25 H251 109.470 3.000
ILI H253 C25 H252 109.470 3.000
ILI H253 C25 H251 109.470 3.000
ILI H252 C25 H251 109.470 3.000
ILI C24 C26 H263 109.470 3.000
ILI C24 C26 H262 109.470 3.000
ILI C24 C26 H261 109.470 3.000
ILI H263 C26 H262 109.470 3.000
ILI H263 C26 H261 109.470 3.000
ILI H262 C26 H261 109.470 3.000
ILI C22 C20 O21 120.500 3.000
ILI C22 C20 N19 116.500 3.000
ILI O21 C20 N19 123.000 3.000
ILI C20 N19 HN19 120.000 3.000
ILI C20 N19 C13 121.500 3.000
ILI HN19 N19 C13 118.500 3.000
ILI N19 C13 H13 108.550 3.000
ILI N19 C13 C14 111.600 3.000
ILI N19 C13 C12 110.000 3.000
ILI H13 C13 C14 108.810 3.000
ILI H13 C13 C12 108.340 3.000
ILI C14 C13 C12 109.470 3.000
ILI C13 C14 H14 120.000 3.000
ILI C13 C14 C15 120.000 3.000
ILI H14 C14 C15 120.000 3.000
ILI C13 C12 H12 108.340 3.000
ILI C13 C12 O17 109.470 3.000
ILI C13 C12 C11 111.000 3.000
ILI H12 C12 O17 109.470 3.000
ILI H12 C12 C11 108.340 3.000
ILI O17 C12 C11 109.470 3.000
ILI C12 O17 HO17 109.470 3.000
ILI C12 C11 H111 109.470 3.000
ILI C12 C11 H112 109.470 3.000
ILI C12 C11 N10 105.000 3.000
ILI H111 C11 H112 107.900 3.000
ILI H111 C11 N10 109.470 3.000
ILI H112 C11 N10 109.470 3.000
ILI C11 N10 C16 112.000 3.000
ILI C11 N10 S7 120.000 3.000
ILI C16 N10 S7 120.000 3.000
ILI N10 C16 H16 109.470 3.000
ILI N10 C16 C18 109.500 3.000
ILI N10 C16 C15 111.600 3.000
ILI H16 C16 C18 108.340 3.000
ILI H16 C16 C15 108.810 3.000
ILI C18 C16 C15 109.470 3.000
ILI C16 C18 H183 109.470 3.000
ILI C16 C18 H182 109.470 3.000
ILI C16 C18 H181 109.470 3.000
ILI H183 C18 H182 109.470 3.000
ILI H183 C18 H181 109.470 3.000
ILI H182 C18 H181 109.470 3.000
ILI C16 C15 H15 120.000 3.000
ILI C16 C15 C14 120.000 3.000
ILI H15 C15 C14 120.000 3.000
ILI N10 S7 O8 109.500 3.000
ILI N10 S7 O9 109.500 3.000
ILI N10 S7 C4 109.500 3.000
ILI O8 S7 O9 109.500 3.000
ILI O8 S7 C4 109.500 3.000
ILI O9 S7 C4 109.500 3.000
ILI S7 C4 C5 120.000 3.000
ILI S7 C4 N3 120.000 3.000
ILI C5 C4 N3 120.000 3.000
ILI C4 C5 H5 120.000 3.000
ILI C4 C5 C6 120.000 3.000
ILI H5 C5 C6 120.000 3.000
ILI C5 C6 H6 120.000 3.000
ILI C5 C6 C1 120.000 3.000
ILI H6 C6 C1 120.000 3.000
ILI C6 C1 H1 120.000 3.000
ILI C6 C1 C2 120.000 3.000
ILI H1 C1 C2 120.000 3.000
ILI C1 C2 H2 120.000 3.000
ILI C1 C2 N3 120.000 3.000
ILI H2 C2 N3 120.000 3.000
ILI C2 N3 C4 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
ILI var_1 O29 C28 C30 O34 -179.999 20.000 1
ILI CONST_1 C28 C30 C31 C32 180.000 0.000 0
ILI CONST_2 C28 C30 O34 C33 180.000 0.000 0
ILI CONST_3 C30 O34 C33 C38 180.000 0.000 0
ILI CONST_4 O34 C33 C38 C37 180.000 0.000 0
ILI CONST_5 C33 C38 C37 C36 0.000 0.000 0
ILI CONST_6 C38 C37 C36 C35 0.000 0.000 0
ILI CONST_7 C37 C36 C35 C32 0.000 0.000 0
ILI CONST_8 C36 C35 C32 C31 180.000 0.000 0
ILI CONST_9 C35 C32 C33 O34 180.000 0.000 0
ILI CONST_10 C35 C32 C31 C30 180.000 0.000 0
ILI CONST_11 O29 C28 N27 C22 0.000 0.000 0
ILI var_2 C28 N27 C22 C20 -154.385 20.000 3
ILI var_3 N27 C22 C23 C24 -176.373 20.000 3
ILI var_4 C22 C23 C24 C26 65.875 20.000 3
ILI var_5 C23 C24 C25 H251 -60.009 20.000 3
ILI var_6 C23 C24 C26 H261 -65.921 20.000 3
ILI var_7 N27 C22 C20 N19 159.244 20.000 3
ILI CONST_12 C22 C20 N19 C13 180.000 0.000 0
ILI var_8 C20 N19 C13 C12 -152.114 20.000 3
ILI var_9 N19 C13 C14 C15 69.373 20.000 1
ILI var_10 N19 C13 C12 C11 -48.996 20.000 3
ILI var_11 C13 C12 O17 HO17 -177.506 20.000 1
ILI var_12 C13 C12 C11 N10 -72.117 20.000 3
ILI var_13 C12 C11 N10 S7 -107.576 20.000 1
ILI var_14 C11 N10 C16 C15 -70.520 20.000 3
ILI var_15 N10 C16 C18 H181 -65.641 20.000 3
ILI var_16 N10 C16 C15 C14 49.273 20.000 1
ILI CONST_13 C16 C15 C14 C13 0.130 0.000 0
ILI var_17 C11 N10 S7 C4 -89.967 20.000 1
ILI var_18 N10 S7 C4 C5 90.001 20.000 1
ILI CONST_14 S7 C4 C5 C6 180.000 0.000 0
ILI CONST_15 C4 C5 C6 C1 0.000 0.000 0
ILI CONST_16 C5 C6 C1 C2 0.000 0.000 0
ILI CONST_17 C6 C1 C2 N3 0.000 0.000 0
ILI CONST_18 C1 C2 N3 C4 0.000 0.000 0
ILI CONST_19 C2 N3 C4 S7 180.000 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
ILI chir_01 C13 C12 C14 N19 positiv
ILI chir_02 C22 C20 C23 N27 positiv
ILI chir_03 C24 C26 C23 C25 positiv
ILI chir_04 S7 C4 O8 O9 negativ
ILI chir_05 C12 C13 C11 O17 positiv
ILI chir_06 C16 C15 N10 C18 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
ILI plan-1 N3 0.020
ILI plan-1 C4 0.020
ILI plan-1 C2 0.020
ILI plan-1 C5 0.020
ILI plan-1 C6 0.020
ILI plan-1 C1 0.020
ILI plan-1 S7 0.020
ILI plan-1 H5 0.020
ILI plan-1 H6 0.020
ILI plan-1 H1 0.020
ILI plan-1 H2 0.020
ILI plan-2 C15 0.020
ILI plan-2 C14 0.020
ILI plan-2 C16 0.020
ILI plan-2 H15 0.020
ILI plan-2 C13 0.020
ILI plan-2 H14 0.020
ILI plan-3 C20 0.020
ILI plan-3 C22 0.020
ILI plan-3 N19 0.020
ILI plan-3 O21 0.020
ILI plan-3 HN19 0.020
ILI plan-4 C28 0.020
ILI plan-4 N27 0.020
ILI plan-4 O29 0.020
ILI plan-4 C30 0.020
ILI plan-4 HN27 0.020
ILI plan-5 N10 0.020
ILI plan-5 S7 0.020
ILI plan-5 C11 0.020
ILI plan-5 C16 0.020
ILI plan-6 N19 0.020
ILI plan-6 C13 0.020
ILI plan-6 C20 0.020
ILI plan-6 HN19 0.020
ILI plan-7 N27 0.020
ILI plan-7 C22 0.020
ILI plan-7 C28 0.020
ILI plan-7 HN27 0.020
ILI plan-8 C30 0.020
ILI plan-8 C28 0.020
ILI plan-8 C31 0.020
ILI plan-8 O34 0.020
ILI plan-8 C32 0.020
ILI plan-8 H31 0.020
ILI plan-8 C33 0.020
ILI plan-8 C35 0.020
ILI plan-8 C36 0.020
ILI plan-8 C37 0.020
ILI plan-8 C38 0.020
ILI plan-8 H35 0.020
ILI plan-8 H36 0.020
ILI plan-8 H37 0.020
ILI plan-8 H38 0.020
# ------------------------------------------------------
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