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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
335 335 '"[4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-' non-polymer 69 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_335
#
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
335 O23 O O 0.000 0.000 0.000 0.000
335 P20 P P 0.000 -1.317 -0.350 0.576
335 O21 O OH1 0.000 -1.547 0.483 1.935
335 H21 H H 0.000 -2.364 0.370 2.439
335 O22 O OH1 0.000 -1.360 -1.926 0.899
335 H22 H H 0.000 -0.725 -2.310 1.519
335 C17 C CT 0.000 -2.631 0.062 -0.618
335 F18 F F 0.000 -2.499 -0.743 -1.754
335 F19 F F 0.000 -2.524 1.407 -0.984
335 C16 C CR6 0.000 -3.978 -0.180 0.014
335 C2A C CR16 0.000 -4.656 0.862 0.619
335 H2A H H 0.000 -4.219 1.853 0.638
335 C1A C CR16 0.000 -5.891 0.641 1.197
335 H1A H H 0.000 -6.421 1.458 1.671
335 C2B C CR16 0.000 -4.536 -1.445 -0.011
335 H2B H H 0.000 -4.007 -2.261 -0.488
335 C1B C CR16 0.000 -5.769 -1.667 0.572
335 H1B H H 0.000 -6.202 -2.660 0.560
335 C13 C CR6 0.000 -6.450 -0.624 1.171
335 C12 C CH2 0.000 -7.797 -0.865 1.803
335 H121 H H 0.000 -7.825 -0.398 2.789
335 H122 H H 0.000 -7.963 -1.940 1.905
335 C1 C CT 0.000 -8.889 -0.261 0.919
335 C51 C CR6 0.000 -8.578 1.190 0.656
335 C6B C CR16 0.000 -8.448 1.644 -0.643
335 H6B H H 0.000 -8.567 0.957 -1.472
335 C54 C CR16 0.000 -8.166 2.975 -0.885
335 H54 H H 0.000 -8.071 3.332 -1.903
335 C55 C CR16 0.000 -8.004 3.851 0.172
335 H55 H H 0.000 -7.781 4.894 -0.018
335 C53 C CR16 0.000 -8.129 3.396 1.472
335 H53 H H 0.000 -8.001 4.082 2.301
335 C6A C CR16 0.000 -8.416 2.065 1.713
335 H6A H H 0.000 -8.514 1.708 2.731
335 C32 C CH2 0.000 -10.239 -0.371 1.631
335 H321 H H 0.000 -10.193 0.164 2.583
335 H322 H H 0.000 -10.468 -1.422 1.817
335 C33 C CR6 0.000 -11.315 0.234 0.765
335 C4B C CR16 0.000 -11.561 1.593 0.817
335 H4B H H 0.000 -10.984 2.223 1.482
335 C5B C CR16 0.000 -12.545 2.148 0.020
335 H5B H H 0.000 -12.734 3.213 0.056
335 C36 C CR6 0.000 -13.288 1.342 -0.823
335 C37 C CT 0.000 -14.363 1.946 -1.689
335 F39 F F 0.000 -13.968 3.224 -2.099
335 P40 P P 0.000 -15.914 2.065 -0.736
335 O43 O O 0.000 -16.936 2.768 -1.544
335 O42 O OH1 0.000 -16.437 0.587 -0.376
335 H42 H H 0.000 -15.885 -0.007 0.151
335 O41 O OH1 0.000 -15.647 2.887 0.622
335 H41 H H 0.000 -16.371 3.040 1.244
335 F38 F F 0.000 -14.567 1.137 -2.811
335 C5A C CR16 0.000 -13.040 -0.017 -0.876
335 H5A H H 0.000 -13.618 -0.647 -1.541
335 C4A C CR16 0.000 -12.054 -0.571 -0.081
335 H4A H H 0.000 -11.861 -1.636 -0.122
335 N61 N NT 0.000 -8.947 -0.988 -0.355
335 C7B C CR56 0.000 -9.070 -2.361 -0.118
335 C8B C CR16 0.000 -9.993 -3.157 0.510
335 H8B H H 0.000 -10.872 -2.714 0.962
335 C9B C CR16 0.000 -9.800 -4.528 0.566
335 H9B H H 0.000 -10.529 -5.156 1.062
335 C9A C CR16 0.000 -8.678 -5.097 -0.009
335 H9A H H 0.000 -8.534 -6.170 0.038
335 C8A C CR16 0.000 -7.741 -4.306 -0.643
335 H8A H H 0.000 -6.863 -4.755 -1.092
335 C7A C CR56 0.000 -7.930 -2.928 -0.703
335 N63 N NRD5 0.000 -7.214 -1.895 -1.241
335 N62 N NRD5 0.000 -7.780 -0.816 -1.047
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
335 O23 n/a P20 START
335 P20 O23 C17 .
335 O21 P20 H21 .
335 H21 O21 . .
335 O22 P20 H22 .
335 H22 O22 . .
335 C17 P20 C16 .
335 F18 C17 . .
335 F19 C17 . .
335 C16 C17 C2B .
335 C2A C16 C1A .
335 H2A C2A . .
335 C1A C2A H1A .
335 H1A C1A . .
335 C2B C16 C1B .
335 H2B C2B . .
335 C1B C2B C13 .
335 H1B C1B . .
335 C13 C1B C12 .
335 C12 C13 C1 .
335 H121 C12 . .
335 H122 C12 . .
335 C1 C12 N61 .
335 C51 C1 C6B .
335 C6B C51 C54 .
335 H6B C6B . .
335 C54 C6B C55 .
335 H54 C54 . .
335 C55 C54 C53 .
335 H55 C55 . .
335 C53 C55 C6A .
335 H53 C53 . .
335 C6A C53 H6A .
335 H6A C6A . .
335 C32 C1 C33 .
335 H321 C32 . .
335 H322 C32 . .
335 C33 C32 C4B .
335 C4B C33 C5B .
335 H4B C4B . .
335 C5B C4B C36 .
335 H5B C5B . .
335 C36 C5B C5A .
335 C37 C36 F38 .
335 F39 C37 . .
335 P40 C37 O41 .
335 O43 P40 . .
335 O42 P40 H42 .
335 H42 O42 . .
335 O41 P40 H41 .
335 H41 O41 . .
335 F38 C37 . .
335 C5A C36 C4A .
335 H5A C5A . .
335 C4A C5A H4A .
335 H4A C4A . .
335 N61 C1 C7B .
335 C7B N61 C8B .
335 C8B C7B C9B .
335 H8B C8B . .
335 C9B C8B C9A .
335 H9B C9B . .
335 C9A C9B C8A .
335 H9A C9A . .
335 C8A C9A C7A .
335 H8A C8A . .
335 C7A C8A N63 .
335 N63 C7A N62 .
335 N62 N63 . END
335 C33 C4A . ADD
335 C13 C1A . ADD
335 C51 C6A . ADD
335 N61 N62 . ADD
335 C7A C7B . 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
335 C33 C32 single 1.511 0.020
335 C32 C1 single 1.524 0.020
335 H321 C32 single 1.092 0.020
335 H322 C32 single 1.092 0.020
335 C33 C4A double 1.390 0.020
335 C4B C33 single 1.390 0.020
335 C4A C5A single 1.390 0.020
335 H4A C4A single 1.083 0.020
335 C5B C4B double 1.390 0.020
335 H4B C4B single 1.083 0.020
335 C5A C36 double 1.390 0.020
335 H5A C5A single 1.083 0.020
335 C36 C5B single 1.390 0.020
335 H5B C5B single 1.083 0.020
335 C37 C36 single 1.500 0.020
335 F38 C37 single 1.320 0.020
335 F39 C37 single 1.320 0.020
335 P40 C37 single 1.812 0.020
335 O41 P40 single 1.610 0.020
335 O42 P40 single 1.610 0.020
335 O43 P40 double 1.480 0.020
335 H41 O41 single 0.967 0.020
335 H42 O42 single 0.967 0.020
335 C1 C12 single 1.524 0.020
335 C51 C1 single 1.500 0.020
335 N61 C1 single 1.472 0.020
335 C12 C13 single 1.511 0.020
335 H121 C12 single 1.092 0.020
335 H122 C12 single 1.092 0.020
335 C13 C1A double 1.390 0.020
335 C13 C1B single 1.390 0.020
335 C1A C2A single 1.390 0.020
335 H1A C1A single 1.083 0.020
335 C1B C2B double 1.390 0.020
335 H1B C1B single 1.083 0.020
335 C2A C16 double 1.390 0.020
335 H2A C2A single 1.083 0.020
335 C2B C16 single 1.390 0.020
335 H2B C2B single 1.083 0.020
335 C16 C17 single 1.500 0.020
335 F18 C17 single 1.320 0.020
335 F19 C17 single 1.320 0.020
335 C17 P20 single 1.812 0.020
335 O21 P20 single 1.610 0.020
335 O22 P20 single 1.610 0.020
335 P20 O23 double 1.480 0.020
335 H21 O21 single 0.967 0.020
335 H22 O22 single 0.967 0.020
335 C51 C6A double 1.390 0.020
335 C6B C51 single 1.390 0.020
335 C6A C53 single 1.390 0.020
335 H6A C6A single 1.083 0.020
335 C54 C6B double 1.390 0.020
335 H6B C6B single 1.083 0.020
335 C53 C55 double 1.390 0.020
335 C55 C54 single 1.390 0.020
335 H55 C55 single 1.083 0.020
335 H53 C53 single 1.083 0.020
335 H54 C54 single 1.083 0.020
335 N61 N62 single 1.412 0.020
335 C7B N61 single 1.405 0.020
335 N62 N63 double 1.404 0.020
335 N63 C7A single 1.350 0.020
335 C7A C7B double 1.490 0.020
335 C7A C8A single 1.390 0.020
335 C8B C7B single 1.390 0.020
335 C8A C9A double 1.390 0.020
335 H8A C8A single 1.083 0.020
335 C9B C8B double 1.390 0.020
335 H8B C8B single 1.083 0.020
335 C9A C9B single 1.390 0.020
335 H9A C9A single 1.083 0.020
335 H9B C9B 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
335 O23 P20 O21 109.500 3.000
335 O23 P20 O22 109.500 3.000
335 O23 P20 C17 109.500 3.000
335 O21 P20 O22 109.500 3.000
335 O21 P20 C17 109.500 3.000
335 O22 P20 C17 109.500 3.000
335 P20 O21 H21 120.000 3.000
335 P20 O22 H22 120.000 3.000
335 P20 C17 F18 109.500 3.000
335 P20 C17 F19 109.500 3.000
335 P20 C17 C16 109.500 3.000
335 F18 C17 F19 109.470 3.000
335 F18 C17 C16 109.470 3.000
335 F19 C17 C16 109.470 3.000
335 C17 C16 C2A 120.000 3.000
335 C17 C16 C2B 120.000 3.000
335 C2A C16 C2B 120.000 3.000
335 C16 C2A H2A 120.000 3.000
335 C16 C2A C1A 120.000 3.000
335 H2A C2A C1A 120.000 3.000
335 C2A C1A H1A 120.000 3.000
335 C2A C1A C13 120.000 3.000
335 H1A C1A C13 120.000 3.000
335 C16 C2B H2B 120.000 3.000
335 C16 C2B C1B 120.000 3.000
335 H2B C2B C1B 120.000 3.000
335 C2B C1B H1B 120.000 3.000
335 C2B C1B C13 120.000 3.000
335 H1B C1B C13 120.000 3.000
335 C1B C13 C12 120.000 3.000
335 C1B C13 C1A 120.000 3.000
335 C12 C13 C1A 120.000 3.000
335 C13 C12 H121 109.470 3.000
335 C13 C12 H122 109.470 3.000
335 C13 C12 C1 109.470 3.000
335 H121 C12 H122 107.900 3.000
335 H121 C12 C1 109.470 3.000
335 H122 C12 C1 109.470 3.000
335 C12 C1 C51 109.500 3.000
335 C12 C1 C32 111.000 3.000
335 C12 C1 N61 109.500 3.000
335 C51 C1 C32 109.500 3.000
335 C51 C1 N61 109.500 3.000
335 C32 C1 N61 109.500 3.000
335 C1 C51 C6B 120.000 3.000
335 C1 C51 C6A 120.000 3.000
335 C6B C51 C6A 120.000 3.000
335 C51 C6B H6B 120.000 3.000
335 C51 C6B C54 120.000 3.000
335 H6B C6B C54 120.000 3.000
335 C6B C54 H54 120.000 3.000
335 C6B C54 C55 120.000 3.000
335 H54 C54 C55 120.000 3.000
335 C54 C55 H55 120.000 3.000
335 C54 C55 C53 120.000 3.000
335 H55 C55 C53 120.000 3.000
335 C55 C53 H53 120.000 3.000
335 C55 C53 C6A 120.000 3.000
335 H53 C53 C6A 120.000 3.000
335 C53 C6A H6A 120.000 3.000
335 C53 C6A C51 120.000 3.000
335 H6A C6A C51 120.000 3.000
335 C1 C32 H321 109.470 3.000
335 C1 C32 H322 109.470 3.000
335 C1 C32 C33 109.470 3.000
335 H321 C32 H322 107.900 3.000
335 H321 C32 C33 109.470 3.000
335 H322 C32 C33 109.470 3.000
335 C32 C33 C4B 120.000 3.000
335 C32 C33 C4A 120.000 3.000
335 C4B C33 C4A 120.000 3.000
335 C33 C4B H4B 120.000 3.000
335 C33 C4B C5B 120.000 3.000
335 H4B C4B C5B 120.000 3.000
335 C4B C5B H5B 120.000 3.000
335 C4B C5B C36 120.000 3.000
335 H5B C5B C36 120.000 3.000
335 C5B C36 C37 120.000 3.000
335 C5B C36 C5A 120.000 3.000
335 C37 C36 C5A 120.000 3.000
335 C36 C37 P40 109.500 3.000
335 C36 C37 F39 109.470 3.000
335 C36 C37 F38 109.470 3.000
335 P40 C37 F39 109.500 3.000
335 P40 C37 F38 109.500 3.000
335 F39 C37 F38 109.470 3.000
335 C37 P40 O43 109.500 3.000
335 C37 P40 O42 109.500 3.000
335 C37 P40 O41 109.500 3.000
335 O43 P40 O42 109.500 3.000
335 O43 P40 O41 109.500 3.000
335 O42 P40 O41 109.500 3.000
335 P40 O42 H42 120.000 3.000
335 P40 O41 H41 120.000 3.000
335 C36 C5A H5A 120.000 3.000
335 C36 C5A C4A 120.000 3.000
335 H5A C5A C4A 120.000 3.000
335 C5A C4A H4A 120.000 3.000
335 C5A C4A C33 120.000 3.000
335 H4A C4A C33 120.000 3.000
335 C1 N61 C7B 109.500 3.000
335 C1 N61 N62 109.500 3.000
335 C7B N61 N62 109.500 3.000
335 N61 C7B C8B 120.000 3.000
335 N61 C7B C7A 120.000 3.000
335 C8B C7B C7A 120.000 3.000
335 C7B C8B H8B 120.000 3.000
335 C7B C8B C9B 120.000 3.000
335 H8B C8B C9B 120.000 3.000
335 C8B C9B H9B 120.000 3.000
335 C8B C9B C9A 120.000 3.000
335 H9B C9B C9A 120.000 3.000
335 C9B C9A H9A 120.000 3.000
335 C9B C9A C8A 120.000 3.000
335 H9A C9A C8A 120.000 3.000
335 C9A C8A H8A 120.000 3.000
335 C9A C8A C7A 120.000 3.000
335 H8A C8A C7A 120.000 3.000
335 C8A C7A N63 132.000 3.000
335 C8A C7A C7B 120.000 3.000
335 N63 C7A C7B 108.000 3.000
335 C7A N63 N62 108.000 3.000
335 N63 N62 N61 108.000 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
335 var_1 O23 P20 O21 H21 -179.937 20.000 1
335 var_2 O23 P20 O22 H22 60.021 20.000 1
335 var_3 O23 P20 C17 C16 -175.031 20.000 1
335 var_4 P20 C17 C16 C2B -85.078 20.000 1
335 CONST_1 C17 C16 C2A C1A 180.000 0.000 0
335 CONST_2 C16 C2A C1A C13 0.000 0.000 0
335 CONST_3 C17 C16 C2B C1B 180.000 0.000 0
335 CONST_4 C16 C2B C1B C13 0.000 0.000 0
335 CONST_5 C2B C1B C13 C12 180.000 0.000 0
335 CONST_6 C1B C13 C1A C2A 0.000 0.000 0
335 var_5 C1B C13 C12 C1 -106.583 20.000 2
335 var_6 C13 C12 C1 N61 66.101 20.000 1
335 var_7 C12 C1 C51 C6B 122.504 20.000 1
335 CONST_7 C1 C51 C6A C53 180.000 0.000 0
335 CONST_8 C1 C51 C6B C54 180.000 0.000 0
335 CONST_9 C51 C6B C54 C55 0.000 0.000 0
335 CONST_10 C6B C54 C55 C53 0.000 0.000 0
335 CONST_11 C54 C55 C53 C6A 0.000 0.000 0
335 CONST_12 C55 C53 C6A C51 0.000 0.000 0
335 var_8 C12 C1 C32 C33 179.599 20.000 1
335 var_9 C1 C32 C33 C4B -85.612 20.000 2
335 CONST_13 C32 C33 C4A C5A 180.000 0.000 0
335 CONST_14 C32 C33 C4B C5B 180.000 0.000 0
335 CONST_15 C33 C4B C5B C36 0.000 0.000 0
335 CONST_16 C4B C5B C36 C5A 0.000 0.000 0
335 var_10 C5B C36 C37 F38 154.668 20.000 1
335 var_11 C36 C37 P40 O41 55.067 20.000 1
335 var_12 C37 P40 O42 H42 60.016 20.000 1
335 var_13 C37 P40 O41 H41 -179.962 20.000 1
335 CONST_17 C5B C36 C5A C4A 0.000 0.000 0
335 CONST_18 C36 C5A C4A C33 0.000 0.000 0
335 var_14 C12 C1 N61 C7B 52.653 20.000 1
335 CONST_19 C1 N61 N62 N63 120.000 0.000 0
335 var_15 C1 N61 C7B C8B 60.000 20.000 1
335 CONST_20 N61 C7B C8B C9B 180.000 0.000 0
335 CONST_21 C7B C8B C9B C9A 0.000 0.000 0
335 CONST_22 C8B C9B C9A C8A 0.000 0.000 0
335 CONST_23 C9B C9A C8A C7A 0.000 0.000 0
335 CONST_24 C9A C8A C7A N63 180.000 0.000 0
335 CONST_25 C8A C7A C7B N61 180.000 0.000 0
335 CONST_26 C8A C7A N63 N62 180.000 0.000 0
335 CONST_27 C7A N63 N62 N61 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
335 chir_01 C37 C36 F38 F39 positiv
335 chir_02 C1 C32 C12 C51 positiv
335 chir_03 C17 C16 F18 F19 negativ
335 chir_04 N61 C1 N62 C7B 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
335 plan-1 C33 0.020
335 plan-1 C32 0.020
335 plan-1 C4A 0.020
335 plan-1 C4B 0.020
335 plan-1 C5A 0.020
335 plan-1 C5B 0.020
335 plan-1 C36 0.020
335 plan-1 H4A 0.020
335 plan-1 H4B 0.020
335 plan-1 H5A 0.020
335 plan-1 H5B 0.020
335 plan-1 C37 0.020
335 plan-2 C13 0.020
335 plan-2 C12 0.020
335 plan-2 C1A 0.020
335 plan-2 C1B 0.020
335 plan-2 C2A 0.020
335 plan-2 C2B 0.020
335 plan-2 C16 0.020
335 plan-2 H1A 0.020
335 plan-2 H1B 0.020
335 plan-2 H2A 0.020
335 plan-2 H2B 0.020
335 plan-2 C17 0.020
335 plan-3 C51 0.020
335 plan-3 C1 0.020
335 plan-3 C6A 0.020
335 plan-3 C6B 0.020
335 plan-3 C55 0.020
335 plan-3 C53 0.020
335 plan-3 C54 0.020
335 plan-3 H6A 0.020
335 plan-3 H6B 0.020
335 plan-3 H55 0.020
335 plan-3 H53 0.020
335 plan-3 H54 0.020
335 plan-4 N62 0.020
335 plan-4 N61 0.020
335 plan-4 N63 0.020
335 plan-4 C7A 0.020
335 plan-4 C7B 0.020
335 plan-4 C8A 0.020
335 plan-4 C8B 0.020
335 plan-4 C9A 0.020
335 plan-4 C9B 0.020
335 plan-4 H8A 0.020
335 plan-4 H8B 0.020
335 plan-4 H9A 0.020
335 plan-4 H9B 0.020
# ------------------------------------------------------
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