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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
ATC ATC '9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-' non-polymer 67 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATC
#
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
ATC O91 O O 0.000 0.000 0.000 0.000
ATC C91 C C 0.000 -0.666 1.043 0.005
ATC C92 C CH2 0.000 -0.462 1.956 -1.197
ATC H921 H H 0.000 0.494 2.474 -1.095
ATC H922 H H 0.000 -1.270 2.690 -1.232
ATC N92 N NT 0.000 -0.463 1.096 -2.546
ATC C94 C CH3 0.000 -1.814 0.260 -2.711
ATC H943 H H 0.000 -1.948 -0.418 -1.895
ATC H942 H H 0.000 -2.665 0.908 -2.741
ATC H941 H H 0.000 -1.805 -0.311 -3.615
ATC C93 C CH3 0.000 0.883 0.284 -2.849
ATC H933 H H 0.000 1.720 0.946 -2.935
ATC H932 H H 0.000 1.096 -0.413 -2.066
ATC H931 H H 0.000 0.804 -0.265 -3.764
ATC N9 N NH1 0.000 -1.528 1.313 0.986
ATC HN9 H H 0.000 -1.797 2.277 1.126
ATC C9 C CR6 0.000 -2.075 0.367 1.819
ATC C8 C CR16 0.000 -1.570 0.251 3.124
ATC H8 H H 0.000 -0.716 0.848 3.419
ATC C7 C CR16 0.000 -2.150 -0.621 4.047
ATC H7 H H 0.000 -1.752 -0.697 5.051
ATC C10 C CR6 0.000 -3.176 -0.426 1.435
ATC O10 O OH1 0.000 -3.659 -0.337 0.103
ATC H10 H H 0.000 -4.416 -0.934 -0.020
ATC C1A C CR6 0.000 -3.773 -1.322 2.357
ATC C61 C CR6 0.000 -3.246 -1.393 3.667
ATC C6 C CH2 0.000 -3.902 -2.290 4.747
ATC H62 H H 0.000 -4.699 -1.725 5.235
ATC H61 H H 0.000 -3.144 -2.561 5.485
ATC C11 C C 0.000 -4.919 -2.071 2.056
ATC O11 O O 0.000 -5.445 -1.893 0.962
ATC C1B C C 0.000 -5.400 -3.112 2.908
ATC C51 C CH1 0.000 -4.488 -3.571 4.116
ATC H51 H H 0.000 -3.649 -4.139 3.692
ATC C5 C CH2 0.000 -5.221 -4.492 5.059
ATC H52 H H 0.000 -5.889 -3.860 5.648
ATC H51A H H 0.000 -4.463 -4.927 5.713
ATC C12 C C 0.000 -6.598 -3.818 2.696
ATC O12 O OH1 0.000 -7.407 -3.617 1.506
ATC HO2 H H 0.000 -8.202 -4.186 1.521
ATC C1C C CT 0.000 -7.148 -4.918 3.621
ATC C1 C C 0.000 -8.196 -4.415 4.638
ATC O1 O O 0.000 -8.672 -3.268 4.424
ATC O1C O OH1 0.000 -7.732 -5.907 2.768
ATC HOC1 H H 0.000 -7.070 -6.217 2.135
ATC C41 C CH1 0.000 -6.016 -5.595 4.404
ATC H41 H H 0.000 -5.366 -6.127 3.696
ATC C4 C CH1 0.000 -6.550 -6.613 5.456
ATC H4 H H 0.000 -6.070 -6.389 6.419
ATC N4 N NT 0.000 -6.250 -8.089 5.105
ATC C43 C CH3 0.000 -6.993 -8.623 3.854
ATC H433 H H 0.000 -8.048 -8.559 3.993
ATC H432 H H 0.000 -6.731 -8.053 2.993
ATC H431 H H 0.000 -6.737 -9.642 3.676
ATC C42 C CH3 0.000 -4.703 -8.342 5.052
ATC H423 H H 0.000 -4.245 -7.723 4.313
ATC H422 H H 0.000 -4.253 -8.125 5.995
ATC H421 H H 0.000 -4.496 -9.360 4.809
ATC C3 C C 0.000 -8.060 -6.530 5.652
ATC O3 O OH1 0.000 -8.686 -7.699 6.098
ATC HO3 H H 0.000 -8.050 -8.434 6.131
ATC C2 C C 0.000 -8.759 -5.338 5.518
ATC C21 C C 0.000 -9.931 -5.067 6.236
ATC O21 O O 0.000 -10.456 -5.945 6.964
ATC N21 N NH2 0.000 -10.594 -3.868 6.174
ATC HN22 H H 0.000 -11.444 -3.715 6.714
ATC HN21 H H 0.000 -10.248 -3.111 5.588
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
ATC O91 n/a C91 START
ATC C91 O91 N9 .
ATC C92 C91 N92 .
ATC H921 C92 . .
ATC H922 C92 . .
ATC N92 C92 C93 .
ATC C94 N92 H941 .
ATC H943 C94 . .
ATC H942 C94 . .
ATC H941 C94 . .
ATC C93 N92 H931 .
ATC H933 C93 . .
ATC H932 C93 . .
ATC H931 C93 . .
ATC N9 C91 C9 .
ATC HN9 N9 . .
ATC C9 N9 C10 .
ATC C8 C9 C7 .
ATC H8 C8 . .
ATC C7 C8 H7 .
ATC H7 C7 . .
ATC C10 C9 C1A .
ATC O10 C10 H10 .
ATC H10 O10 . .
ATC C1A C10 C11 .
ATC C61 C1A C6 .
ATC C6 C61 H61 .
ATC H62 C6 . .
ATC H61 C6 . .
ATC C11 C1A C1B .
ATC O11 C11 . .
ATC C1B C11 C12 .
ATC C51 C1B C5 .
ATC H51 C51 . .
ATC C5 C51 H51A .
ATC H52 C5 . .
ATC H51A C5 . .
ATC C12 C1B C1C .
ATC O12 C12 HO2 .
ATC HO2 O12 . .
ATC C1C C12 C41 .
ATC C1 C1C O1 .
ATC O1 C1 . .
ATC O1C C1C HOC1 .
ATC HOC1 O1C . .
ATC C41 C1C C4 .
ATC H41 C41 . .
ATC C4 C41 C3 .
ATC H4 C4 . .
ATC N4 C4 C42 .
ATC C43 N4 H431 .
ATC H433 C43 . .
ATC H432 C43 . .
ATC H431 C43 . .
ATC C42 N4 H421 .
ATC H423 C42 . .
ATC H422 C42 . .
ATC H421 C42 . .
ATC C3 C4 C2 .
ATC O3 C3 HO3 .
ATC HO3 O3 . .
ATC C2 C3 C21 .
ATC C21 C2 N21 .
ATC O21 C21 . .
ATC N21 C21 HN21 .
ATC HN22 N21 . .
ATC HN21 N21 . END
ATC C1 C2 . ADD
ATC C41 C5 . ADD
ATC C51 C6 . ADD
ATC C61 C7 . 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
ATC O1 C1 double 1.220 0.020
ATC C1 C2 single 1.460 0.020
ATC C1 C1C single 1.507 0.020
ATC C21 C2 single 1.460 0.020
ATC C2 C3 double 1.330 0.020
ATC O21 C21 double 1.220 0.020
ATC N21 C21 single 1.332 0.020
ATC HN21 N21 single 1.010 0.020
ATC HN22 N21 single 1.010 0.020
ATC O3 C3 single 1.330 0.020
ATC C3 C4 single 1.500 0.020
ATC HO3 O3 single 0.967 0.020
ATC N4 C4 single 1.469 0.020
ATC C4 C41 single 1.524 0.020
ATC H4 C4 single 1.099 0.020
ATC C42 N4 single 1.469 0.020
ATC C43 N4 single 1.469 0.020
ATC H421 C42 single 1.059 0.020
ATC H422 C42 single 1.059 0.020
ATC H423 C42 single 1.059 0.020
ATC H431 C43 single 1.059 0.020
ATC H432 C43 single 1.059 0.020
ATC H433 C43 single 1.059 0.020
ATC C41 C5 single 1.524 0.020
ATC C41 C1C single 1.524 0.020
ATC H41 C41 single 1.099 0.020
ATC C5 C51 single 1.524 0.020
ATC H51A C5 single 1.092 0.020
ATC H52 C5 single 1.092 0.020
ATC C51 C6 single 1.524 0.020
ATC C51 C1B single 1.500 0.020
ATC H51 C51 single 1.099 0.020
ATC C6 C61 single 1.511 0.020
ATC H61 C6 single 1.092 0.020
ATC H62 C6 single 1.092 0.020
ATC C61 C7 double 1.390 0.020
ATC C61 C1A single 1.487 0.020
ATC C7 C8 single 1.390 0.020
ATC H7 C7 single 1.083 0.020
ATC C8 C9 double 1.390 0.020
ATC H8 C8 single 1.083 0.020
ATC C10 C9 single 1.487 0.020
ATC C9 N9 single 1.350 0.020
ATC O10 C10 single 1.362 0.020
ATC C1A C10 double 1.487 0.020
ATC H10 O10 single 0.967 0.020
ATC C11 C1A single 1.500 0.020
ATC O11 C11 double 1.220 0.020
ATC C1B C11 single 1.460 0.020
ATC C12 C1B double 1.330 0.020
ATC O12 C12 single 1.330 0.020
ATC C1C C12 single 1.507 0.020
ATC HO2 O12 single 0.967 0.020
ATC O1C C1C single 1.432 0.020
ATC HOC1 O1C single 0.967 0.020
ATC N9 C91 single 1.330 0.020
ATC HN9 N9 single 1.010 0.020
ATC C91 O91 double 1.220 0.020
ATC C92 C91 single 1.510 0.020
ATC N92 C92 single 1.469 0.020
ATC H921 C92 single 1.092 0.020
ATC H922 C92 single 1.092 0.020
ATC C93 N92 single 1.469 0.020
ATC C94 N92 single 1.469 0.020
ATC H931 C93 single 1.059 0.020
ATC H932 C93 single 1.059 0.020
ATC H933 C93 single 1.059 0.020
ATC H941 C94 single 1.059 0.020
ATC H942 C94 single 1.059 0.020
ATC H943 C94 single 1.059 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
ATC O91 C91 C92 120.500 3.000
ATC O91 C91 N9 123.000 3.000
ATC C92 C91 N9 116.500 3.000
ATC C91 C92 H921 109.470 3.000
ATC C91 C92 H922 109.470 3.000
ATC C91 C92 N92 109.500 3.000
ATC H921 C92 H922 107.900 3.000
ATC H921 C92 N92 109.470 3.000
ATC H922 C92 N92 109.470 3.000
ATC C92 N92 C94 109.470 3.000
ATC C92 N92 C93 109.470 3.000
ATC C94 N92 C93 109.470 3.000
ATC N92 C94 H943 109.470 3.000
ATC N92 C94 H942 109.470 3.000
ATC N92 C94 H941 109.470 3.000
ATC H943 C94 H942 109.470 3.000
ATC H943 C94 H941 109.470 3.000
ATC H942 C94 H941 109.470 3.000
ATC N92 C93 H933 109.470 3.000
ATC N92 C93 H932 109.470 3.000
ATC N92 C93 H931 109.470 3.000
ATC H933 C93 H932 109.470 3.000
ATC H933 C93 H931 109.470 3.000
ATC H932 C93 H931 109.470 3.000
ATC C91 N9 HN9 120.000 3.000
ATC C91 N9 C9 120.000 3.000
ATC HN9 N9 C9 120.000 3.000
ATC N9 C9 C8 120.000 3.000
ATC N9 C9 C10 120.000 3.000
ATC C8 C9 C10 120.000 3.000
ATC C9 C8 H8 120.000 3.000
ATC C9 C8 C7 120.000 3.000
ATC H8 C8 C7 120.000 3.000
ATC C8 C7 H7 120.000 3.000
ATC C8 C7 C61 120.000 3.000
ATC H7 C7 C61 120.000 3.000
ATC C9 C10 O10 120.000 3.000
ATC C9 C10 C1A 120.000 3.000
ATC O10 C10 C1A 120.000 3.000
ATC C10 O10 H10 109.470 3.000
ATC C10 C1A C61 120.000 3.000
ATC C10 C1A C11 120.000 3.000
ATC C61 C1A C11 120.000 3.000
ATC C1A C61 C6 120.000 3.000
ATC C1A C61 C7 120.000 3.000
ATC C6 C61 C7 120.000 3.000
ATC C61 C6 H62 109.470 3.000
ATC C61 C6 H61 109.470 3.000
ATC C61 C6 C51 109.470 3.000
ATC H62 C6 H61 107.900 3.000
ATC H62 C6 C51 109.470 3.000
ATC H61 C6 C51 109.470 3.000
ATC C1A C11 O11 120.500 3.000
ATC C1A C11 C1B 120.000 3.000
ATC O11 C11 C1B 120.500 3.000
ATC C11 C1B C51 120.000 3.000
ATC C11 C1B C12 120.000 3.000
ATC C51 C1B C12 120.000 3.000
ATC C1B C51 H51 108.810 3.000
ATC C1B C51 C5 109.470 3.000
ATC C1B C51 C6 109.470 3.000
ATC H51 C51 C5 108.340 3.000
ATC H51 C51 C6 108.340 3.000
ATC C5 C51 C6 109.470 3.000
ATC C51 C5 H52 109.470 3.000
ATC C51 C5 H51A 109.470 3.000
ATC C51 C5 C41 111.000 3.000
ATC H52 C5 H51A 107.900 3.000
ATC H52 C5 C41 109.470 3.000
ATC H51A C5 C41 109.470 3.000
ATC C1B C12 O12 120.000 3.000
ATC C1B C12 C1C 120.000 3.000
ATC O12 C12 C1C 120.000 3.000
ATC C12 O12 HO2 109.470 3.000
ATC C12 C1C C1 109.500 3.000
ATC C12 C1C O1C 109.470 3.000
ATC C12 C1C C41 109.470 3.000
ATC C1 C1C O1C 109.470 3.000
ATC C1 C1C C41 109.470 3.000
ATC O1C C1C C41 109.470 3.000
ATC C1C C1 O1 120.500 3.000
ATC C1C C1 C2 120.000 3.000
ATC O1 C1 C2 120.500 3.000
ATC C1C O1C HOC1 109.470 3.000
ATC C1C C41 H41 108.340 3.000
ATC C1C C41 C4 111.000 3.000
ATC C1C C41 C5 111.000 3.000
ATC H41 C41 C4 108.340 3.000
ATC H41 C41 C5 108.340 3.000
ATC C4 C41 C5 111.000 3.000
ATC C41 C4 H4 108.340 3.000
ATC C41 C4 N4 109.500 3.000
ATC C41 C4 C3 109.470 3.000
ATC H4 C4 N4 109.500 3.000
ATC H4 C4 C3 108.810 3.000
ATC N4 C4 C3 109.500 3.000
ATC C4 N4 C43 109.470 3.000
ATC C4 N4 C42 109.470 3.000
ATC C43 N4 C42 109.470 3.000
ATC N4 C43 H433 109.470 3.000
ATC N4 C43 H432 109.470 3.000
ATC N4 C43 H431 109.470 3.000
ATC H433 C43 H432 109.470 3.000
ATC H433 C43 H431 109.470 3.000
ATC H432 C43 H431 109.470 3.000
ATC N4 C42 H423 109.470 3.000
ATC N4 C42 H422 109.470 3.000
ATC N4 C42 H421 109.470 3.000
ATC H423 C42 H422 109.470 3.000
ATC H423 C42 H421 109.470 3.000
ATC H422 C42 H421 109.470 3.000
ATC C4 C3 O3 120.000 3.000
ATC C4 C3 C2 120.000 3.000
ATC O3 C3 C2 120.000 3.000
ATC C3 O3 HO3 109.470 3.000
ATC C3 C2 C21 120.000 3.000
ATC C3 C2 C1 120.000 3.000
ATC C21 C2 C1 120.000 3.000
ATC C2 C21 O21 120.500 3.000
ATC C2 C21 N21 120.000 3.000
ATC O21 C21 N21 123.000 3.000
ATC C21 N21 HN22 120.000 3.000
ATC C21 N21 HN21 120.000 3.000
ATC HN22 N21 HN21 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
ATC var_1 O91 C91 C92 N92 44.640 20.000 3
ATC var_2 C91 C92 N92 C93 -77.070 20.000 1
ATC var_3 C92 N92 C94 H941 -179.998 20.000 1
ATC var_4 C92 N92 C93 H931 179.961 20.000 1
ATC CONST_1 O91 C91 N9 C9 0.000 0.000 0
ATC var_5 C91 N9 C9 C10 -80.948 20.000 1
ATC CONST_2 N9 C9 C8 C7 180.000 0.000 0
ATC CONST_3 C9 C8 C7 C61 0.000 0.000 0
ATC CONST_4 N9 C9 C10 C1A 180.000 0.000 0
ATC var_6 C9 C10 O10 H10 -179.946 20.000 1
ATC CONST_5 C9 C10 C1A C11 180.000 0.000 0
ATC CONST_6 C10 C1A C61 C6 180.000 0.000 0
ATC CONST_7 C1A C61 C7 C8 0.000 0.000 0
ATC var_7 C1A C61 C6 C51 30.000 20.000 2
ATC var_8 C10 C1A C11 C1B 180.000 20.000 1
ATC var_9 C1A C11 C1B C12 180.000 20.000 1
ATC var_10 C11 C1B C51 C5 180.000 20.000 3
ATC var_11 C1B C51 C6 C61 -60.000 20.000 3
ATC var_12 C1B C51 C5 C41 60.000 20.000 3
ATC var_13 C11 C1B C12 C1C 180.000 20.000 1
ATC var_14 C1B C12 O12 HO2 -179.934 20.000 1
ATC var_15 C1B C12 C1C C41 -30.000 20.000 1
ATC var_16 C12 C1C C1 O1 0.000 20.000 1
ATC var_17 C1C C1 C2 C3 30.000 20.000 1
ATC var_18 C12 C1C O1C HOC1 56.222 20.000 1
ATC var_19 C12 C1C C41 C4 180.000 20.000 1
ATC var_20 C1C C41 C5 C51 -60.000 20.000 3
ATC var_21 C1C C41 C4 C3 0.000 20.000 3
ATC var_22 C41 C4 N4 C42 62.310 20.000 1
ATC var_23 C4 N4 C43 H431 -179.988 20.000 1
ATC var_24 C4 N4 C42 H421 -179.997 20.000 1
ATC var_25 C41 C4 C3 C2 -30.000 20.000 3
ATC var_26 C4 C3 O3 HO3 -5.835 20.000 1
ATC var_27 C4 C3 C2 C21 -150.000 20.000 1
ATC var_28 C3 C2 C21 N21 176.289 20.000 1
ATC CONST_8 C2 C21 N21 HN21 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
ATC chir_01 C4 C3 N4 C41 negativ
ATC chir_02 N4 C4 C42 C43 positiv
ATC chir_03 C41 C4 C5 C1C positiv
ATC chir_04 C51 C5 C6 C1B positiv
ATC chir_05 C1C C1 C41 C12 positiv
ATC chir_06 N92 C92 C93 C94 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
ATC plan-1 C1 0.020
ATC plan-1 O1 0.020
ATC plan-1 C2 0.020
ATC plan-1 C1C 0.020
ATC plan-2 C2 0.020
ATC plan-2 C1 0.020
ATC plan-2 C21 0.020
ATC plan-2 C3 0.020
ATC plan-3 C21 0.020
ATC plan-3 C2 0.020
ATC plan-3 O21 0.020
ATC plan-3 N21 0.020
ATC plan-3 HN22 0.020
ATC plan-3 HN21 0.020
ATC plan-4 N21 0.020
ATC plan-4 C21 0.020
ATC plan-4 HN21 0.020
ATC plan-4 HN22 0.020
ATC plan-5 C3 0.020
ATC plan-5 C2 0.020
ATC plan-5 O3 0.020
ATC plan-5 C4 0.020
ATC plan-6 C61 0.020
ATC plan-6 C6 0.020
ATC plan-6 C7 0.020
ATC plan-6 C1A 0.020
ATC plan-6 C8 0.020
ATC plan-6 C9 0.020
ATC plan-6 C10 0.020
ATC plan-6 H7 0.020
ATC plan-6 H8 0.020
ATC plan-6 N9 0.020
ATC plan-6 O10 0.020
ATC plan-6 C11 0.020
ATC plan-6 HN9 0.020
ATC plan-7 C11 0.020
ATC plan-7 C1A 0.020
ATC plan-7 O11 0.020
ATC plan-7 C1B 0.020
ATC plan-8 C1B 0.020
ATC plan-8 C51 0.020
ATC plan-8 C11 0.020
ATC plan-8 C12 0.020
ATC plan-9 C12 0.020
ATC plan-9 C1B 0.020
ATC plan-9 O12 0.020
ATC plan-9 C1C 0.020
ATC plan-10 N9 0.020
ATC plan-10 C9 0.020
ATC plan-10 C91 0.020
ATC plan-10 HN9 0.020
ATC plan-11 C91 0.020
ATC plan-11 N9 0.020
ATC plan-11 O91 0.020
ATC plan-11 C92 0.020
ATC plan-11 HN9 0.020
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