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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
P27 P27 '"{[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-' non-polymer 69 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P27
#
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
P27 F57 F F 0.000 0.000 0.000 0.000
P27 C55 C CR6 0.000 -1.312 -0.046 -0.319
P27 C53 C CR6 0.000 -1.901 -1.255 -0.658
P27 F56 F F 0.000 -1.164 -2.386 -0.670
P27 C6A C CR16 0.000 -3.248 -1.301 -0.978
P27 H6A H H 0.000 -3.711 -2.246 -1.233
P27 C54 C CR16 0.000 -2.069 1.111 -0.306
P27 H54 H H 0.000 -1.610 2.055 -0.042
P27 C6B C CR16 0.000 -3.412 1.062 -0.632
P27 H6B H H 0.000 -4.004 1.969 -0.621
P27 C51 C CR6 0.000 -4.000 -0.142 -0.970
P27 C1 C CT 0.000 -5.463 -0.192 -1.324
P27 C12 C CH2 0.000 -5.636 -0.876 -2.682
P27 H121 H H 0.000 -5.313 -1.916 -2.608
P27 H122 H H 0.000 -5.030 -0.359 -3.428
P27 C13 C CR6 0.000 -7.086 -0.826 -3.088
P27 C1B C CR16 0.000 -7.962 -1.798 -2.644
P27 H1B H H 0.000 -7.606 -2.598 -2.006
P27 C2B C CR16 0.000 -9.293 -1.749 -3.014
P27 H2B H H 0.000 -9.981 -2.507 -2.661
P27 C16 C CR6 0.000 -9.746 -0.734 -3.835
P27 C17 C CT 0.000 -11.196 -0.685 -4.241
P27 F19 F F 0.000 -11.549 0.634 -4.549
P27 P20 P P 0.000 -11.455 -1.739 -5.705
P27 O23 O O 0.000 -12.850 -1.595 -6.178
P27 O22 O OH1 0.000 -11.177 -3.276 -5.315
P27 H22 H H 0.000 -10.331 -3.530 -4.920
P27 O21 O OH1 0.000 -10.444 -1.291 -6.875
P27 H21 H H 0.000 -10.453 -1.753 -7.725
P27 F18 F F 0.000 -11.992 -1.146 -3.187
P27 C2A C CR16 0.000 -8.869 0.234 -4.284
P27 H2A H H 0.000 -9.224 1.029 -4.928
P27 C1A C CR16 0.000 -7.538 0.188 -3.910
P27 H1A H H 0.000 -6.851 0.947 -4.263
P27 C32 C CH2 0.000 -6.220 -0.982 -0.256
P27 H321 H H 0.000 -5.896 -2.025 -0.278
P27 H322 H H 0.000 -7.292 -0.931 -0.458
P27 C33 C CR6 0.000 -5.934 -0.393 1.101
P27 C4B C CR16 0.000 -4.777 -0.739 1.775
P27 H4B H H 0.000 -4.077 -1.435 1.329
P27 C5B C CR16 0.000 -4.513 -0.196 3.018
P27 H5B H H 0.000 -3.604 -0.461 3.543
P27 C36 C CR6 0.000 -5.410 0.686 3.591
P27 C37 C CT 0.000 -5.124 1.276 4.949
P27 F39 F F 0.000 -3.746 1.477 5.089
P27 P40 P P 0.000 -5.706 0.132 6.243
P27 O43 O O 0.000 -5.318 0.652 7.572
P27 O42 O OH1 0.000 -7.309 0.002 6.163
P27 H42 H H 0.000 -7.727 -0.325 5.355
P27 O41 O OH1 0.000 -5.039 -1.316 6.018
P27 H41 H H 0.000 -5.244 -2.043 6.622
P27 F38 F F 0.000 -5.789 2.500 5.075
P27 C5A C CR16 0.000 -6.565 1.033 2.917
P27 H5A H H 0.000 -7.265 1.728 3.363
P27 C4A C CR16 0.000 -6.827 0.493 1.672
P27 H4A H H 0.000 -7.732 0.765 1.143
P27 N61 N NR5 0.000 -5.996 1.170 -1.392
P27 C7B C CR56 0.000 -5.618 2.158 -2.271
P27 C8B C CR16 0.000 -4.702 2.223 -3.315
P27 H8B H H 0.000 -4.101 1.358 -3.566
P27 C9B C CR16 0.000 -4.563 3.393 -4.027
P27 H9B H H 0.000 -3.847 3.447 -4.838
P27 C9A C CR16 0.000 -5.334 4.505 -3.713
P27 H9A H H 0.000 -5.213 5.418 -4.281
P27 C8A C CR16 0.000 -6.242 4.459 -2.696
P27 H8A H H 0.000 -6.837 5.332 -2.461
P27 C7A C CR56 0.000 -6.404 3.281 -1.955
P27 N63 N NRD5 0.000 -7.200 2.946 -0.921
P27 N62 N NRD5 0.000 -6.987 1.725 -0.571
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
P27 F57 n/a C55 START
P27 C55 F57 C54 .
P27 C53 C55 C6A .
P27 F56 C53 . .
P27 C6A C53 H6A .
P27 H6A C6A . .
P27 C54 C55 C6B .
P27 H54 C54 . .
P27 C6B C54 C51 .
P27 H6B C6B . .
P27 C51 C6B C1 .
P27 C1 C51 N61 .
P27 C12 C1 C13 .
P27 H121 C12 . .
P27 H122 C12 . .
P27 C13 C12 C1B .
P27 C1B C13 C2B .
P27 H1B C1B . .
P27 C2B C1B C16 .
P27 H2B C2B . .
P27 C16 C2B C2A .
P27 C17 C16 F18 .
P27 F19 C17 . .
P27 P20 C17 O21 .
P27 O23 P20 . .
P27 O22 P20 H22 .
P27 H22 O22 . .
P27 O21 P20 H21 .
P27 H21 O21 . .
P27 F18 C17 . .
P27 C2A C16 C1A .
P27 H2A C2A . .
P27 C1A C2A H1A .
P27 H1A C1A . .
P27 C32 C1 C33 .
P27 H321 C32 . .
P27 H322 C32 . .
P27 C33 C32 C4B .
P27 C4B C33 C5B .
P27 H4B C4B . .
P27 C5B C4B C36 .
P27 H5B C5B . .
P27 C36 C5B C5A .
P27 C37 C36 F38 .
P27 F39 C37 . .
P27 P40 C37 O41 .
P27 O43 P40 . .
P27 O42 P40 H42 .
P27 H42 O42 . .
P27 O41 P40 H41 .
P27 H41 O41 . .
P27 F38 C37 . .
P27 C5A C36 C4A .
P27 H5A C5A . .
P27 C4A C5A H4A .
P27 H4A C4A . .
P27 N61 C1 C7B .
P27 C7B N61 C8B .
P27 C8B C7B C9B .
P27 H8B C8B . .
P27 C9B C8B C9A .
P27 H9B C9B . .
P27 C9A C9B C8A .
P27 H9A C9A . .
P27 C8A C9A C7A .
P27 H8A C8A . .
P27 C7A C8A N63 .
P27 N63 C7A N62 .
P27 N62 N63 . END
P27 C33 C4A . ADD
P27 C13 C1A . ADD
P27 C51 C6A . ADD
P27 N61 N62 . ADD
P27 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
P27 C33 C32 single 1.511 0.020
P27 C32 C1 single 1.524 0.020
P27 H321 C32 single 1.092 0.020
P27 H322 C32 single 1.092 0.020
P27 C33 C4A double 1.390 0.020
P27 C4B C33 single 1.390 0.020
P27 C4A C5A single 1.390 0.020
P27 H4A C4A single 1.083 0.020
P27 C5B C4B double 1.390 0.020
P27 H4B C4B single 1.083 0.020
P27 C5A C36 double 1.390 0.020
P27 H5A C5A single 1.083 0.020
P27 C36 C5B single 1.390 0.020
P27 H5B C5B single 1.083 0.020
P27 C37 C36 single 1.500 0.020
P27 F38 C37 single 1.320 0.020
P27 F39 C37 single 1.320 0.020
P27 P40 C37 single 1.812 0.020
P27 O41 P40 single 1.610 0.020
P27 O42 P40 single 1.610 0.020
P27 O43 P40 double 1.480 0.020
P27 H41 O41 single 0.967 0.020
P27 H42 O42 single 0.967 0.020
P27 C12 C1 single 1.524 0.020
P27 C1 C51 single 1.500 0.020
P27 N61 C1 single 1.485 0.020
P27 C13 C12 single 1.511 0.020
P27 H121 C12 single 1.092 0.020
P27 H122 C12 single 1.092 0.020
P27 C13 C1A double 1.390 0.020
P27 C1B C13 single 1.390 0.020
P27 C1A C2A single 1.390 0.020
P27 H1A C1A single 1.083 0.020
P27 C2B C1B double 1.390 0.020
P27 H1B C1B single 1.083 0.020
P27 C2A C16 double 1.390 0.020
P27 H2A C2A single 1.083 0.020
P27 C16 C2B single 1.390 0.020
P27 H2B C2B single 1.083 0.020
P27 C17 C16 single 1.500 0.020
P27 F18 C17 single 1.320 0.020
P27 F19 C17 single 1.320 0.020
P27 P20 C17 single 1.812 0.020
P27 O21 P20 single 1.610 0.020
P27 O22 P20 single 1.610 0.020
P27 O23 P20 double 1.480 0.020
P27 H21 O21 single 0.967 0.020
P27 H22 O22 single 0.967 0.020
P27 C51 C6A double 1.390 0.020
P27 C51 C6B single 1.390 0.020
P27 C6A C53 single 1.390 0.020
P27 H6A C6A single 1.083 0.020
P27 C6B C54 double 1.390 0.020
P27 H6B C6B single 1.083 0.020
P27 C53 C55 double 1.487 0.020
P27 C54 C55 single 1.390 0.020
P27 C55 F57 single 1.345 0.020
P27 F56 C53 single 1.345 0.020
P27 H54 C54 single 1.083 0.020
P27 N61 N62 single 1.402 0.020
P27 C7B N61 single 1.337 0.020
P27 N62 N63 double 1.404 0.020
P27 N63 C7A single 1.350 0.020
P27 C7A C7B double 1.490 0.020
P27 C7A C8A single 1.390 0.020
P27 C8B C7B single 1.390 0.020
P27 C8A C9A double 1.390 0.020
P27 H8A C8A single 1.083 0.020
P27 C9B C8B double 1.390 0.020
P27 H8B C8B single 1.083 0.020
P27 C9A C9B single 1.390 0.020
P27 H9A C9A single 1.083 0.020
P27 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
P27 F57 C55 C53 120.000 3.000
P27 F57 C55 C54 120.000 3.000
P27 C53 C55 C54 120.000 3.000
P27 C55 C53 F56 120.000 3.000
P27 C55 C53 C6A 120.000 3.000
P27 F56 C53 C6A 120.000 3.000
P27 C53 C6A H6A 120.000 3.000
P27 C53 C6A C51 120.000 3.000
P27 H6A C6A C51 120.000 3.000
P27 C55 C54 H54 120.000 3.000
P27 C55 C54 C6B 120.000 3.000
P27 H54 C54 C6B 120.000 3.000
P27 C54 C6B H6B 120.000 3.000
P27 C54 C6B C51 120.000 3.000
P27 H6B C6B C51 120.000 3.000
P27 C6B C51 C1 120.000 3.000
P27 C6B C51 C6A 120.000 3.000
P27 C1 C51 C6A 120.000 3.000
P27 C51 C1 C12 109.500 3.000
P27 C51 C1 C32 109.500 3.000
P27 C51 C1 N61 109.500 3.000
P27 C12 C1 C32 111.000 3.000
P27 C12 C1 N61 109.500 3.000
P27 C32 C1 N61 109.500 3.000
P27 C1 C12 H121 109.470 3.000
P27 C1 C12 H122 109.470 3.000
P27 C1 C12 C13 109.470 3.000
P27 H121 C12 H122 107.900 3.000
P27 H121 C12 C13 109.470 3.000
P27 H122 C12 C13 109.470 3.000
P27 C12 C13 C1B 120.000 3.000
P27 C12 C13 C1A 120.000 3.000
P27 C1B C13 C1A 120.000 3.000
P27 C13 C1B H1B 120.000 3.000
P27 C13 C1B C2B 120.000 3.000
P27 H1B C1B C2B 120.000 3.000
P27 C1B C2B H2B 120.000 3.000
P27 C1B C2B C16 120.000 3.000
P27 H2B C2B C16 120.000 3.000
P27 C2B C16 C17 120.000 3.000
P27 C2B C16 C2A 120.000 3.000
P27 C17 C16 C2A 120.000 3.000
P27 C16 C17 P20 109.500 3.000
P27 C16 C17 F19 109.470 3.000
P27 C16 C17 F18 109.470 3.000
P27 P20 C17 F19 109.500 3.000
P27 P20 C17 F18 109.500 3.000
P27 F19 C17 F18 109.470 3.000
P27 C17 P20 O23 109.500 3.000
P27 C17 P20 O22 109.500 3.000
P27 C17 P20 O21 109.500 3.000
P27 O23 P20 O22 109.500 3.000
P27 O23 P20 O21 109.500 3.000
P27 O22 P20 O21 109.500 3.000
P27 P20 O22 H22 120.000 3.000
P27 P20 O21 H21 120.000 3.000
P27 C16 C2A H2A 120.000 3.000
P27 C16 C2A C1A 120.000 3.000
P27 H2A C2A C1A 120.000 3.000
P27 C2A C1A H1A 120.000 3.000
P27 C2A C1A C13 120.000 3.000
P27 H1A C1A C13 120.000 3.000
P27 C1 C32 H321 109.470 3.000
P27 C1 C32 H322 109.470 3.000
P27 C1 C32 C33 109.470 3.000
P27 H321 C32 H322 107.900 3.000
P27 H321 C32 C33 109.470 3.000
P27 H322 C32 C33 109.470 3.000
P27 C32 C33 C4B 120.000 3.000
P27 C32 C33 C4A 120.000 3.000
P27 C4B C33 C4A 120.000 3.000
P27 C33 C4B H4B 120.000 3.000
P27 C33 C4B C5B 120.000 3.000
P27 H4B C4B C5B 120.000 3.000
P27 C4B C5B H5B 120.000 3.000
P27 C4B C5B C36 120.000 3.000
P27 H5B C5B C36 120.000 3.000
P27 C5B C36 C37 120.000 3.000
P27 C5B C36 C5A 120.000 3.000
P27 C37 C36 C5A 120.000 3.000
P27 C36 C37 P40 109.500 3.000
P27 C36 C37 F39 109.470 3.000
P27 C36 C37 F38 109.470 3.000
P27 P40 C37 F39 109.500 3.000
P27 P40 C37 F38 109.500 3.000
P27 F39 C37 F38 109.470 3.000
P27 C37 P40 O43 109.500 3.000
P27 C37 P40 O42 109.500 3.000
P27 C37 P40 O41 109.500 3.000
P27 O43 P40 O42 109.500 3.000
P27 O43 P40 O41 109.500 3.000
P27 O42 P40 O41 109.500 3.000
P27 P40 O42 H42 120.000 3.000
P27 P40 O41 H41 120.000 3.000
P27 C36 C5A H5A 120.000 3.000
P27 C36 C5A C4A 120.000 3.000
P27 H5A C5A C4A 120.000 3.000
P27 C5A C4A H4A 120.000 3.000
P27 C5A C4A C33 120.000 3.000
P27 H4A C4A C33 120.000 3.000
P27 C1 N61 C7B 108.000 3.000
P27 C1 N61 N62 108.000 3.000
P27 C7B N61 N62 108.000 3.000
P27 N61 C7B C8B 132.000 3.000
P27 N61 C7B C7A 108.000 3.000
P27 C8B C7B C7A 120.000 3.000
P27 C7B C8B H8B 120.000 3.000
P27 C7B C8B C9B 120.000 3.000
P27 H8B C8B C9B 120.000 3.000
P27 C8B C9B H9B 120.000 3.000
P27 C8B C9B C9A 120.000 3.000
P27 H9B C9B C9A 120.000 3.000
P27 C9B C9A H9A 120.000 3.000
P27 C9B C9A C8A 120.000 3.000
P27 H9A C9A C8A 120.000 3.000
P27 C9A C8A H8A 120.000 3.000
P27 C9A C8A C7A 120.000 3.000
P27 H8A C8A C7A 120.000 3.000
P27 C8A C7A N63 132.000 3.000
P27 C8A C7A C7B 120.000 3.000
P27 N63 C7A C7B 108.000 3.000
P27 C7A N63 N62 108.000 3.000
P27 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
P27 CONST_1 F57 C55 C53 C6A 180.000 0.000 0
P27 CONST_2 C55 C53 C6A C51 0.000 0.000 0
P27 CONST_3 F57 C55 C54 C6B 180.000 0.000 0
P27 CONST_4 C55 C54 C6B C51 0.000 0.000 0
P27 CONST_5 C54 C6B C51 C1 180.000 0.000 0
P27 CONST_6 C6B C51 C6A C53 0.000 0.000 0
P27 var_1 C6B C51 C1 N61 6.758 20.000 1
P27 var_2 C51 C1 C12 C13 -175.397 20.000 1
P27 var_3 C1 C12 C13 C1B -85.347 20.000 2
P27 CONST_7 C12 C13 C1A C2A 180.000 0.000 0
P27 CONST_8 C12 C13 C1B C2B 180.000 0.000 0
P27 CONST_9 C13 C1B C2B C16 0.000 0.000 0
P27 CONST_10 C1B C2B C16 C2A 0.000 0.000 0
P27 var_4 C2B C16 C17 F18 34.876 20.000 1
P27 var_5 C16 C17 P20 O21 -54.873 20.000 1
P27 var_6 C17 P20 O22 H22 -55.078 20.000 1
P27 var_7 C17 P20 O21 H21 -179.994 20.000 1
P27 CONST_11 C2B C16 C2A C1A 0.000 0.000 0
P27 CONST_12 C16 C2A C1A C13 0.000 0.000 0
P27 var_8 C51 C1 C32 C33 54.153 20.000 1
P27 var_9 C1 C32 C33 C4B -82.150 20.000 2
P27 CONST_13 C32 C33 C4A C5A 180.000 0.000 0
P27 CONST_14 C32 C33 C4B C5B 180.000 0.000 0
P27 CONST_15 C33 C4B C5B C36 0.000 0.000 0
P27 CONST_16 C4B C5B C36 C5A 0.000 0.000 0
P27 var_10 C5B C36 C37 F38 154.620 20.000 1
P27 var_11 C36 C37 P40 O41 55.006 20.000 1
P27 var_12 C37 P40 O42 H42 59.892 20.000 1
P27 var_13 C37 P40 O41 H41 179.963 20.000 1
P27 CONST_17 C5B C36 C5A C4A 0.000 0.000 0
P27 CONST_18 C36 C5A C4A C33 0.000 0.000 0
P27 var_14 C51 C1 N61 C7B 63.209 20.000 1
P27 CONST_19 C1 N61 N62 N63 180.000 0.000 0
P27 CONST_20 C1 N61 C7B C8B 0.000 0.000 0
P27 CONST_21 N61 C7B C8B C9B 180.000 0.000 0
P27 CONST_22 C7B C8B C9B C9A 0.000 0.000 0
P27 CONST_23 C8B C9B C9A C8A 0.000 0.000 0
P27 CONST_24 C9B C9A C8A C7A 0.000 0.000 0
P27 CONST_25 C9A C8A C7A N63 180.000 0.000 0
P27 CONST_26 C8A C7A C7B N61 180.000 0.000 0
P27 CONST_27 C8A C7A N63 N62 180.000 0.000 0
P27 CONST_28 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
P27 chir_01 C37 C36 F38 F39 positiv
P27 chir_02 C1 C32 C12 C51 positiv
P27 chir_03 C17 C16 F18 F19 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
P27 plan-1 C33 0.020
P27 plan-1 C32 0.020
P27 plan-1 C4A 0.020
P27 plan-1 C4B 0.020
P27 plan-1 C5A 0.020
P27 plan-1 C5B 0.020
P27 plan-1 C36 0.020
P27 plan-1 H4A 0.020
P27 plan-1 H4B 0.020
P27 plan-1 H5A 0.020
P27 plan-1 H5B 0.020
P27 plan-1 C37 0.020
P27 plan-2 C13 0.020
P27 plan-2 C12 0.020
P27 plan-2 C1A 0.020
P27 plan-2 C1B 0.020
P27 plan-2 C2A 0.020
P27 plan-2 C2B 0.020
P27 plan-2 C16 0.020
P27 plan-2 H1A 0.020
P27 plan-2 H1B 0.020
P27 plan-2 H2A 0.020
P27 plan-2 H2B 0.020
P27 plan-2 C17 0.020
P27 plan-3 C51 0.020
P27 plan-3 C1 0.020
P27 plan-3 C6A 0.020
P27 plan-3 C6B 0.020
P27 plan-3 C55 0.020
P27 plan-3 C53 0.020
P27 plan-3 C54 0.020
P27 plan-3 H6A 0.020
P27 plan-3 H6B 0.020
P27 plan-3 F57 0.020
P27 plan-3 F56 0.020
P27 plan-3 H54 0.020
P27 plan-4 N61 0.020
P27 plan-4 C1 0.020
P27 plan-4 N62 0.020
P27 plan-4 C7B 0.020
P27 plan-4 N63 0.020
P27 plan-4 C7A 0.020
P27 plan-4 C8A 0.020
P27 plan-4 C8B 0.020
P27 plan-4 C9A 0.020
P27 plan-4 C9B 0.020
P27 plan-4 H8A 0.020
P27 plan-4 H8B 0.020
P27 plan-4 H9A 0.020
P27 plan-4 H9B 0.020
# ------------------------------------------------------
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