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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
P90 P90 '"{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-Y' non-polymer 67 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P90
#
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
P90 O42 O O 0.000 0.000 0.000 0.000
P90 P40 P P 0.000 -1.323 0.650 -0.127
P90 O41 O OH1 0.000 -1.422 1.871 0.917
P90 H41 H H 0.000 -0.795 2.605 0.864
P90 O43 O OH1 0.000 -1.504 1.209 -1.624
P90 H43 H H 0.000 -2.320 1.664 -1.875
P90 C37 C CT 0.000 -2.635 -0.563 0.232
P90 F38 F F 0.000 -2.618 -1.568 -0.740
P90 F39 F F 0.000 -2.413 -1.130 1.491
P90 C36 C CR6 0.000 -3.975 0.126 0.220
P90 C5A C CR16 0.000 -4.737 0.133 -0.933
P90 H5A H H 0.000 -4.372 -0.357 -1.827
P90 C4A C CR16 0.000 -5.967 0.765 -0.944
P90 H4A H H 0.000 -6.565 0.770 -1.847
P90 C5B C CR16 0.000 -4.443 0.746 1.361
P90 H5B H H 0.000 -3.848 0.734 2.266
P90 C4B C CR16 0.000 -5.671 1.382 1.350
P90 H4B H H 0.000 -6.035 1.874 2.243
P90 C33 C CR6 0.000 -6.432 1.390 0.197
P90 C32 C CH2 0.000 -7.772 2.080 0.184
P90 H321 H H 0.000 -7.967 2.479 -0.813
P90 H322 H H 0.000 -7.766 2.898 0.907
P90 C1 C CT 0.000 -8.865 1.077 0.556
P90 N61 N NR5 0.000 -8.850 -0.036 -0.396
P90 C7B C CR56 0.000 -9.047 0.039 -1.755
P90 C8B C CR16 0.000 -9.292 1.085 -2.638
P90 H8B H H 0.000 -9.369 2.101 -2.270
P90 C9B C CR16 0.000 -9.439 0.823 -3.982
P90 H9B H H 0.000 -9.634 1.636 -4.670
P90 C9A C CR16 0.000 -9.338 -0.476 -4.460
P90 H9A H H 0.000 -9.456 -0.668 -5.519
P90 C8A C CR16 0.000 -9.092 -1.516 -3.610
P90 H8A H H 0.000 -9.015 -2.525 -3.996
P90 C7A C CR56 0.000 -8.939 -1.275 -2.238
P90 N63 N NRD5 0.000 -8.696 -2.079 -1.184
P90 N62 N NRD5 0.000 -8.639 -1.390 -0.100
P90 C51 C CR5 0.000 -8.616 0.554 1.945
P90 N53 N NRD5 0.000 -8.547 1.223 3.061
P90 C54 C CR56 0.000 -8.320 0.627 4.251
P90 C59 C CR16 0.000 -8.223 1.210 5.534
P90 H59 H H 0.000 -8.344 2.281 5.647
P90 C58 C CR16 0.000 -7.981 0.441 6.630
P90 H58 H H 0.000 -7.911 0.913 7.602
P90 C57 C CR16 0.000 -7.820 -0.934 6.532
P90 H57 H H 0.000 -7.628 -1.525 7.419
P90 C56 C CR16 0.000 -7.907 -1.541 5.294
P90 H56 H H 0.000 -7.784 -2.613 5.201
P90 C55 C CR56 0.000 -8.152 -0.773 4.182
P90 S52 S S2 0.000 -8.341 -1.086 2.445
P90 C12 C CH2 0.000 -10.229 1.769 0.509
P90 H121 H H 0.000 -10.420 2.127 -0.505
P90 H122 H H 0.000 -10.230 2.616 1.199
P90 C13 C C1 0.000 -11.303 0.791 0.909
P90 H13 H H 0.000 -11.394 -0.150 0.394
P90 C14 C C1 0.000 -12.136 1.089 1.897
P90 H14 H H 0.000 -12.106 2.066 2.350
P90 C15 C CR6 0.000 -13.106 0.081 2.375
P90 C1B C CR16 0.000 -14.052 0.423 3.341
P90 H1B H H 0.000 -14.078 1.428 3.743
P90 C2B C CR16 0.000 -14.955 -0.522 3.783
P90 H2B H H 0.000 -15.691 -0.258 4.533
P90 C16 C CR16 0.000 -14.923 -1.806 3.271
P90 H16 H H 0.000 -15.634 -2.544 3.621
P90 C2A C CR16 0.000 -13.986 -2.152 2.314
P90 H2A H H 0.000 -13.962 -3.160 1.921
P90 C1A C CR16 0.000 -13.082 -1.213 1.858
P90 H1A H H 0.000 -12.356 -1.482 1.101
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
P90 O42 n/a P40 START
P90 P40 O42 C37 .
P90 O41 P40 H41 .
P90 H41 O41 . .
P90 O43 P40 H43 .
P90 H43 O43 . .
P90 C37 P40 C36 .
P90 F38 C37 . .
P90 F39 C37 . .
P90 C36 C37 C5B .
P90 C5A C36 C4A .
P90 H5A C5A . .
P90 C4A C5A H4A .
P90 H4A C4A . .
P90 C5B C36 C4B .
P90 H5B C5B . .
P90 C4B C5B C33 .
P90 H4B C4B . .
P90 C33 C4B C32 .
P90 C32 C33 C1 .
P90 H321 C32 . .
P90 H322 C32 . .
P90 C1 C32 C12 .
P90 N61 C1 C7B .
P90 C7B N61 C8B .
P90 C8B C7B C9B .
P90 H8B C8B . .
P90 C9B C8B C9A .
P90 H9B C9B . .
P90 C9A C9B C8A .
P90 H9A C9A . .
P90 C8A C9A C7A .
P90 H8A C8A . .
P90 C7A C8A N63 .
P90 N63 C7A N62 .
P90 N62 N63 . .
P90 C51 C1 N53 .
P90 N53 C51 C54 .
P90 C54 N53 C59 .
P90 C59 C54 C58 .
P90 H59 C59 . .
P90 C58 C59 C57 .
P90 H58 C58 . .
P90 C57 C58 C56 .
P90 H57 C57 . .
P90 C56 C57 C55 .
P90 H56 C56 . .
P90 C55 C56 S52 .
P90 S52 C55 . .
P90 C12 C1 C13 .
P90 H121 C12 . .
P90 H122 C12 . .
P90 C13 C12 C14 .
P90 H13 C13 . .
P90 C14 C13 C15 .
P90 H14 C14 . .
P90 C15 C14 C1B .
P90 C1B C15 C2B .
P90 H1B C1B . .
P90 C2B C1B C16 .
P90 H2B C2B . .
P90 C16 C2B C2A .
P90 H16 C16 . .
P90 C2A C16 C1A .
P90 H2A C2A . .
P90 C1A C2A H1A .
P90 H1A C1A . END
P90 C33 C4A . ADD
P90 N61 N62 . ADD
P90 C7A C7B . ADD
P90 C51 S52 . ADD
P90 C54 C55 . ADD
P90 C15 C1A . 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
P90 C1 C32 single 1.524 0.020
P90 N61 C1 single 1.485 0.020
P90 C51 C1 single 1.500 0.020
P90 C12 C1 single 1.524 0.020
P90 C32 C33 single 1.511 0.020
P90 H321 C32 single 1.092 0.020
P90 H322 C32 single 1.092 0.020
P90 C33 C4A double 1.390 0.020
P90 C33 C4B single 1.390 0.020
P90 C4A C5A single 1.390 0.020
P90 H4A C4A single 1.083 0.020
P90 C4B C5B double 1.390 0.020
P90 H4B C4B single 1.083 0.020
P90 C5A C36 double 1.390 0.020
P90 H5A C5A single 1.083 0.020
P90 C5B C36 single 1.390 0.020
P90 H5B C5B single 1.083 0.020
P90 C36 C37 single 1.500 0.020
P90 F38 C37 single 1.320 0.020
P90 F39 C37 single 1.320 0.020
P90 C37 P40 single 1.812 0.020
P90 O41 P40 single 1.610 0.020
P90 P40 O42 double 1.480 0.020
P90 O43 P40 single 1.610 0.020
P90 H41 O41 single 0.967 0.020
P90 H43 O43 single 0.967 0.020
P90 N61 N62 single 1.402 0.020
P90 C7B N61 single 1.337 0.020
P90 N62 N63 double 1.404 0.020
P90 N63 C7A single 1.350 0.020
P90 C7A C7B double 1.490 0.020
P90 C7A C8A single 1.390 0.020
P90 C8B C7B single 1.390 0.020
P90 C8A C9A double 1.390 0.020
P90 H8A C8A single 1.083 0.020
P90 C9B C8B double 1.390 0.020
P90 H8B C8B single 1.083 0.020
P90 C9A C9B single 1.390 0.020
P90 H9A C9A single 1.083 0.020
P90 H9B C9B single 1.083 0.020
P90 C51 S52 single 1.745 0.020
P90 N53 C51 double 1.350 0.020
P90 S52 C55 single 1.695 0.020
P90 C54 N53 single 1.350 0.020
P90 C54 C55 double 1.490 0.020
P90 C59 C54 single 1.390 0.020
P90 C55 C56 single 1.390 0.020
P90 C56 C57 double 1.390 0.020
P90 H56 C56 single 1.083 0.020
P90 C57 C58 single 1.390 0.020
P90 H57 C57 single 1.083 0.020
P90 C58 C59 double 1.390 0.020
P90 H58 C58 single 1.083 0.020
P90 H59 C59 single 1.083 0.020
P90 C13 C12 single 1.510 0.020
P90 H121 C12 single 1.092 0.020
P90 H122 C12 single 1.092 0.020
P90 C14 C13 double 1.330 0.020
P90 H13 C13 single 1.077 0.020
P90 C15 C14 single 1.480 0.020
P90 H14 C14 single 1.077 0.020
P90 C15 C1A double 1.390 0.020
P90 C1B C15 single 1.390 0.020
P90 C1A C2A single 1.390 0.020
P90 H1A C1A single 1.083 0.020
P90 C2B C1B double 1.390 0.020
P90 H1B C1B single 1.083 0.020
P90 C2A C16 double 1.390 0.020
P90 H2A C2A single 1.083 0.020
P90 C16 C2B single 1.390 0.020
P90 H2B C2B single 1.083 0.020
P90 H16 C16 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
P90 O42 P40 O41 109.500 3.000
P90 O42 P40 O43 109.500 3.000
P90 O42 P40 C37 109.500 3.000
P90 O41 P40 O43 109.500 3.000
P90 O41 P40 C37 109.500 3.000
P90 O43 P40 C37 109.500 3.000
P90 P40 O41 H41 120.000 3.000
P90 P40 O43 H43 120.000 3.000
P90 P40 C37 F38 109.500 3.000
P90 P40 C37 F39 109.500 3.000
P90 P40 C37 C36 109.500 3.000
P90 F38 C37 F39 109.470 3.000
P90 F38 C37 C36 109.470 3.000
P90 F39 C37 C36 109.470 3.000
P90 C37 C36 C5A 120.000 3.000
P90 C37 C36 C5B 120.000 3.000
P90 C5A C36 C5B 120.000 3.000
P90 C36 C5A H5A 120.000 3.000
P90 C36 C5A C4A 120.000 3.000
P90 H5A C5A C4A 120.000 3.000
P90 C5A C4A H4A 120.000 3.000
P90 C5A C4A C33 120.000 3.000
P90 H4A C4A C33 120.000 3.000
P90 C36 C5B H5B 120.000 3.000
P90 C36 C5B C4B 120.000 3.000
P90 H5B C5B C4B 120.000 3.000
P90 C5B C4B H4B 120.000 3.000
P90 C5B C4B C33 120.000 3.000
P90 H4B C4B C33 120.000 3.000
P90 C4B C33 C32 120.000 3.000
P90 C4B C33 C4A 120.000 3.000
P90 C32 C33 C4A 120.000 3.000
P90 C33 C32 H321 109.470 3.000
P90 C33 C32 H322 109.470 3.000
P90 C33 C32 C1 109.470 3.000
P90 H321 C32 H322 107.900 3.000
P90 H321 C32 C1 109.470 3.000
P90 H322 C32 C1 109.470 3.000
P90 C32 C1 N61 109.500 3.000
P90 C32 C1 C51 109.470 3.000
P90 C32 C1 C12 111.000 3.000
P90 N61 C1 C51 109.500 3.000
P90 N61 C1 C12 109.500 3.000
P90 C51 C1 C12 109.470 3.000
P90 C1 N61 C7B 108.000 3.000
P90 C1 N61 N62 108.000 3.000
P90 C7B N61 N62 108.000 3.000
P90 N61 C7B C8B 132.000 3.000
P90 N61 C7B C7A 108.000 3.000
P90 C8B C7B C7A 120.000 3.000
P90 C7B C8B H8B 120.000 3.000
P90 C7B C8B C9B 120.000 3.000
P90 H8B C8B C9B 120.000 3.000
P90 C8B C9B H9B 120.000 3.000
P90 C8B C9B C9A 120.000 3.000
P90 H9B C9B C9A 120.000 3.000
P90 C9B C9A H9A 120.000 3.000
P90 C9B C9A C8A 120.000 3.000
P90 H9A C9A C8A 120.000 3.000
P90 C9A C8A H8A 120.000 3.000
P90 C9A C8A C7A 120.000 3.000
P90 H8A C8A C7A 120.000 3.000
P90 C8A C7A N63 132.000 3.000
P90 C8A C7A C7B 120.000 3.000
P90 N63 C7A C7B 108.000 3.000
P90 C7A N63 N62 108.000 3.000
P90 N63 N62 N61 108.000 3.000
P90 C1 C51 N53 108.000 3.000
P90 C1 C51 S52 108.000 3.000
P90 N53 C51 S52 108.000 3.000
P90 C51 N53 C54 108.000 3.000
P90 N53 C54 C59 132.000 3.000
P90 N53 C54 C55 108.000 3.000
P90 C59 C54 C55 120.000 3.000
P90 C54 C59 H59 120.000 3.000
P90 C54 C59 C58 120.000 3.000
P90 H59 C59 C58 120.000 3.000
P90 C59 C58 H58 120.000 3.000
P90 C59 C58 C57 120.000 3.000
P90 H58 C58 C57 120.000 3.000
P90 C58 C57 H57 120.000 3.000
P90 C58 C57 C56 120.000 3.000
P90 H57 C57 C56 120.000 3.000
P90 C57 C56 H56 120.000 3.000
P90 C57 C56 C55 120.000 3.000
P90 H56 C56 C55 120.000 3.000
P90 C56 C55 S52 120.000 3.000
P90 C56 C55 C54 120.000 3.000
P90 S52 C55 C54 120.000 3.000
P90 C55 S52 C51 97.593 3.000
P90 C1 C12 H121 109.470 3.000
P90 C1 C12 H122 109.470 3.000
P90 C1 C12 C13 109.470 3.000
P90 H121 C12 H122 107.900 3.000
P90 H121 C12 C13 109.470 3.000
P90 H122 C12 C13 109.470 3.000
P90 C12 C13 H13 120.000 3.000
P90 C12 C13 C14 120.000 3.000
P90 H13 C13 C14 120.000 3.000
P90 C13 C14 H14 120.000 3.000
P90 C13 C14 C15 120.000 3.000
P90 H14 C14 C15 120.000 3.000
P90 C14 C15 C1B 120.000 3.000
P90 C14 C15 C1A 120.000 3.000
P90 C1B C15 C1A 120.000 3.000
P90 C15 C1B H1B 120.000 3.000
P90 C15 C1B C2B 120.000 3.000
P90 H1B C1B C2B 120.000 3.000
P90 C1B C2B H2B 120.000 3.000
P90 C1B C2B C16 120.000 3.000
P90 H2B C2B C16 120.000 3.000
P90 C2B C16 H16 120.000 3.000
P90 C2B C16 C2A 120.000 3.000
P90 H16 C16 C2A 120.000 3.000
P90 C16 C2A H2A 120.000 3.000
P90 C16 C2A C1A 120.000 3.000
P90 H2A C2A C1A 120.000 3.000
P90 C2A C1A H1A 120.000 3.000
P90 C2A C1A C15 120.000 3.000
P90 H1A C1A C15 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
P90 var_1 O42 P40 O41 H41 60.021 20.000 1
P90 var_2 O42 P40 O43 H43 -179.998 20.000 1
P90 var_3 O42 P40 C37 C36 175.158 20.000 1
P90 var_4 P40 C37 C36 C5B -85.859 20.000 1
P90 CONST_1 C37 C36 C5A C4A 180.000 0.000 0
P90 CONST_2 C36 C5A C4A C33 0.000 0.000 0
P90 CONST_3 C37 C36 C5B C4B 180.000 0.000 0
P90 CONST_4 C36 C5B C4B C33 0.000 0.000 0
P90 CONST_5 C5B C4B C33 C32 180.000 0.000 0
P90 CONST_6 C4B C33 C4A C5A 0.000 0.000 0
P90 var_5 C4B C33 C32 C1 -91.480 20.000 2
P90 var_6 C33 C32 C1 C12 -178.596 20.000 1
P90 var_7 C32 C1 N61 C7B -60.330 20.000 1
P90 CONST_7 C1 N61 N62 N63 180.000 0.000 0
P90 CONST_8 C1 N61 C7B C8B 0.000 0.000 0
P90 CONST_9 N61 C7B C8B C9B 180.000 0.000 0
P90 CONST_10 C7B C8B C9B C9A 0.000 0.000 0
P90 CONST_11 C8B C9B C9A C8A 0.000 0.000 0
P90 CONST_12 C9B C9A C8A C7A 0.000 0.000 0
P90 CONST_13 C9A C8A C7A N63 180.000 0.000 0
P90 CONST_14 C8A C7A C7B N61 180.000 0.000 0
P90 CONST_15 C8A C7A N63 N62 180.000 0.000 0
P90 CONST_16 C7A N63 N62 N61 0.000 0.000 0
P90 var_8 C32 C1 C51 N53 59.644 20.000 1
P90 CONST_17 C1 C51 S52 C55 180.000 0.000 0
P90 CONST_18 C1 C51 N53 C54 180.000 0.000 0
P90 CONST_19 C51 N53 C54 C59 180.000 0.000 0
P90 CONST_20 N53 C54 C55 C56 180.000 0.000 0
P90 CONST_21 N53 C54 C59 C58 180.000 0.000 0
P90 CONST_22 C54 C59 C58 C57 0.000 0.000 0
P90 CONST_23 C59 C58 C57 C56 0.000 0.000 0
P90 CONST_24 C58 C57 C56 C55 0.000 0.000 0
P90 CONST_25 C57 C56 C55 S52 180.000 0.000 0
P90 CONST_26 C56 C55 S52 C51 180.000 0.000 0
P90 var_9 C32 C1 C12 C13 -178.559 20.000 1
P90 var_10 C1 C12 C13 C14 125.355 20.000 1
P90 CONST_27 C12 C13 C14 C15 -174.222 0.000 0
P90 var_11 C13 C14 C15 C1B -175.055 20.000 1
P90 CONST_28 C14 C15 C1A C2A 180.000 0.000 0
P90 CONST_29 C14 C15 C1B C2B 180.000 0.000 0
P90 CONST_30 C15 C1B C2B C16 0.000 0.000 0
P90 CONST_31 C1B C2B C16 C2A 0.000 0.000 0
P90 CONST_32 C2B C16 C2A C1A 0.000 0.000 0
P90 CONST_33 C16 C2A C1A C15 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
P90 chir_01 C1 C32 N61 C51 negativ
P90 chir_02 C37 C36 F38 F39 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
P90 plan-1 C33 0.020
P90 plan-1 C32 0.020
P90 plan-1 C4A 0.020
P90 plan-1 C4B 0.020
P90 plan-1 C5A 0.020
P90 plan-1 C5B 0.020
P90 plan-1 C36 0.020
P90 plan-1 H4A 0.020
P90 plan-1 H4B 0.020
P90 plan-1 H5A 0.020
P90 plan-1 H5B 0.020
P90 plan-1 C37 0.020
P90 plan-2 N61 0.020
P90 plan-2 C1 0.020
P90 plan-2 N62 0.020
P90 plan-2 C7B 0.020
P90 plan-2 N63 0.020
P90 plan-2 C7A 0.020
P90 plan-2 C8A 0.020
P90 plan-2 C8B 0.020
P90 plan-2 C9A 0.020
P90 plan-2 C9B 0.020
P90 plan-2 H8A 0.020
P90 plan-2 H8B 0.020
P90 plan-2 H9A 0.020
P90 plan-2 H9B 0.020
P90 plan-3 C51 0.020
P90 plan-3 C1 0.020
P90 plan-3 S52 0.020
P90 plan-3 N53 0.020
P90 plan-3 C54 0.020
P90 plan-3 C55 0.020
P90 plan-3 C59 0.020
P90 plan-3 C56 0.020
P90 plan-3 C57 0.020
P90 plan-3 C58 0.020
P90 plan-3 H56 0.020
P90 plan-3 H57 0.020
P90 plan-3 H58 0.020
P90 plan-3 H59 0.020
P90 plan-4 C13 0.020
P90 plan-4 C12 0.020
P90 plan-4 C14 0.020
P90 plan-4 H13 0.020
P90 plan-4 C15 0.020
P90 plan-4 H14 0.020
P90 plan-5 C15 0.020
P90 plan-5 C14 0.020
P90 plan-5 C1A 0.020
P90 plan-5 C1B 0.020
P90 plan-5 C2A 0.020
P90 plan-5 C2B 0.020
P90 plan-5 C16 0.020
P90 plan-5 H1A 0.020
P90 plan-5 H1B 0.020
P90 plan-5 H2A 0.020
P90 plan-5 H2B 0.020
P90 plan-5 H16 0.020
P90 plan-5 H14 0.020
# ------------------------------------------------------
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