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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
P3M P3M '1-3 SUGAR RING OF PENTAMANNOSYL 6-PH' non-polymer 69 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P3M
#
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
P3M O3P O OP -0.666 0.000 0.000 0.000
P3M P P P 0.000 -0.997 -1.052 0.434
P3M O1P O OP -0.666 -1.294 -0.887 1.909
P3M O2P O OP -0.666 -0.419 -2.428 0.188
P3M O6A O O2 0.000 -2.359 -0.882 -0.409
P3M C6A C CH2 0.000 -2.014 -1.048 -1.786
P3M H6A1 H H 0.000 -1.586 -2.042 -1.936
P3M H6A2 H H 0.000 -1.282 -0.290 -2.072
P3M C5A C CH1 0.000 -3.270 -0.897 -2.646
P3M H5A H H 0.000 -4.047 -1.584 -2.282
P3M C4A C CH1 0.000 -2.932 -1.236 -4.100
P3M H4A H H 0.000 -2.172 -0.536 -4.473
P3M O4A O OH1 0.000 -2.430 -2.572 -4.175
P3M HOA4 H H 0.000 -2.216 -2.784 -5.094
P3M C3A C CH1 0.000 -4.201 -1.115 -4.950
P3M H3A H H 0.000 -4.923 -1.886 -4.646
P3M O3A O OH1 0.000 -3.873 -1.284 -6.330
P3M HOA3 H H 0.000 -4.675 -1.207 -6.863
P3M C2A C CH1 0.000 -4.809 0.273 -4.728
P3M H2A H H 0.000 -5.779 0.336 -5.240
P3M O2A O OH1 0.000 -3.927 1.268 -5.251
P3M HOA2 H H 0.000 -4.311 2.144 -5.110
P3M C1A C CH1 0.000 -5.005 0.499 -3.227
P3M H1A H H 0.000 -5.463 1.484 -3.063
P3M OA O O2 0.000 -3.746 0.444 -2.562
P3M O1A O O2 0.000 -5.863 -0.516 -2.702
P3M C3B C CH1 0.000 -6.152 -0.155 -1.351
P3M H3B H H 0.000 -5.373 0.523 -0.976
P3M C4B C CH1 0.000 -7.516 0.541 -1.283
P3M H4B H H 0.000 -8.277 -0.096 -1.755
P3M O4B O OH1 0.000 -7.450 1.792 -1.968
P3M HOB4 H H 0.000 -8.310 2.231 -1.918
P3M C5B C CH1 0.000 -7.883 0.778 0.183
P3M H5B H H 0.000 -7.109 1.396 0.658
P3M C6B C CH2 0.000 -9.229 1.502 0.258
P3M H6B1 H H 0.000 -10.014 0.851 -0.132
P3M H6B2 H H 0.000 -9.184 2.415 -0.340
P3M O6B O OH1 0.000 -9.515 1.835 1.617
P3M HOB6 H H 0.000 -10.365 2.293 1.664
P3M C2B C CH1 0.000 -6.201 -1.413 -0.478
P3M H2B H H 0.000 -5.199 -1.862 -0.423
P3M O2B O OH1 0.000 -7.115 -2.354 -1.047
P3M HOB2 H H 0.000 -7.145 -3.147 -0.495
P3M C1B C CH1 0.000 -6.667 -1.029 0.927
P3M H1B H H 0.000 -6.682 -1.924 1.565
P3M OB O O2 0.000 -7.978 -0.470 0.865
P3M O1B O O2 0.000 -5.767 -0.068 1.480
P3M C3C C CH1 0.000 -6.087 0.049 2.867
P3M H3C H H 0.000 -7.136 -0.236 3.029
P3M C2C C CH1 0.000 -5.871 1.496 3.326
P3M H2C H H 0.000 -6.600 2.151 2.829
P3M O2C O OH1 0.000 -4.548 1.912 2.990
P3M HOC2 H H 0.000 -4.412 2.823 3.286
P3M C1C C CH1 0.000 -6.065 1.573 4.842
P3M H1C H H 0.000 -5.935 2.612 5.174
P3M O1C O OH1 0.000 -7.380 1.128 5.175
P3M HOC1 H H 0.000 -7.505 1.181 6.132
P3M OC O O2 0.000 -5.105 0.744 5.494
P3M C4C C CH1 0.000 -5.173 -0.865 3.689
P3M H4C H H 0.000 -4.123 -0.649 3.448
P3M O4C O OH1 0.000 -5.463 -2.230 3.384
P3M HOC4 H H 0.000 -4.885 -2.806 3.902
P3M C5C C CH1 0.000 -5.420 -0.610 5.178
P3M H5C H H 0.000 -6.476 -0.804 5.411
P3M C6C C CH2 0.000 -4.537 -1.544 6.007
P3M H6C1 H H 0.000 -3.487 -1.354 5.774
P3M H6C2 H H 0.000 -4.779 -2.582 5.766
P3M O6C O OH1 0.000 -4.768 -1.309 7.397
P3M HOC6 H H 0.000 -4.209 -1.900 7.920
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
P3M O3P n/a P START
P3M P O3P O6A .
P3M O1P P . .
P3M O2P P . .
P3M O6A P C6A .
P3M C6A O6A C5A .
P3M H6A1 C6A . .
P3M H6A2 C6A . .
P3M C5A C6A C4A .
P3M H5A C5A . .
P3M C4A C5A C3A .
P3M H4A C4A . .
P3M O4A C4A HOA4 .
P3M HOA4 O4A . .
P3M C3A C4A C2A .
P3M H3A C3A . .
P3M O3A C3A HOA3 .
P3M HOA3 O3A . .
P3M C2A C3A C1A .
P3M H2A C2A . .
P3M O2A C2A HOA2 .
P3M HOA2 O2A . .
P3M C1A C2A O1A .
P3M H1A C1A . .
P3M OA C1A . .
P3M O1A C1A C3B .
P3M C3B O1A C2B .
P3M H3B C3B . .
P3M C4B C3B C5B .
P3M H4B C4B . .
P3M O4B C4B HOB4 .
P3M HOB4 O4B . .
P3M C5B C4B C6B .
P3M H5B C5B . .
P3M C6B C5B O6B .
P3M H6B1 C6B . .
P3M H6B2 C6B . .
P3M O6B C6B HOB6 .
P3M HOB6 O6B . .
P3M C2B C3B C1B .
P3M H2B C2B . .
P3M O2B C2B HOB2 .
P3M HOB2 O2B . .
P3M C1B C2B O1B .
P3M H1B C1B . .
P3M OB C1B . .
P3M O1B C1B C3C .
P3M C3C O1B C4C .
P3M H3C C3C . .
P3M C2C C3C C1C .
P3M H2C C2C . .
P3M O2C C2C HOC2 .
P3M HOC2 O2C . .
P3M C1C C2C OC .
P3M H1C C1C . .
P3M O1C C1C HOC1 .
P3M HOC1 O1C . .
P3M OC C1C . .
P3M C4C C3C C5C .
P3M H4C C4C . .
P3M O4C C4C HOC4 .
P3M HOC4 O4C . .
P3M C5C C4C C6C .
P3M H5C C5C . .
P3M C6C C5C O6C .
P3M H6C1 C6C . .
P3M H6C2 C6C . .
P3M O6C C6C HOC6 .
P3M HOC6 O6C . END
P3M C5A OA . ADD
P3M C5B OB . ADD
P3M C5C OC . 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
P3M O1P P deloc 1.510 0.020
P3M O2P P deloc 1.510 0.020
P3M P O3P deloc 1.510 0.020
P3M O6A P single 1.610 0.020
P3M C5A OA single 1.426 0.020
P3M C4A C5A single 1.524 0.020
P3M C5A C6A single 1.524 0.020
P3M H5A C5A single 1.099 0.020
P3M OA C1A single 1.426 0.020
P3M O1A C1A single 1.426 0.020
P3M C1A C2A single 1.524 0.020
P3M H1A C1A single 1.099 0.020
P3M C3B O1A single 1.426 0.020
P3M O2A C2A single 1.432 0.020
P3M C2A C3A single 1.524 0.020
P3M H2A C2A single 1.099 0.020
P3M HOA2 O2A single 0.967 0.020
P3M O3A C3A single 1.432 0.020
P3M C3A C4A single 1.524 0.020
P3M H3A C3A single 1.099 0.020
P3M HOA3 O3A single 0.967 0.020
P3M O4A C4A single 1.432 0.020
P3M H4A C4A single 1.099 0.020
P3M HOA4 O4A single 0.967 0.020
P3M C6A O6A single 1.426 0.020
P3M H6A1 C6A single 1.092 0.020
P3M H6A2 C6A single 1.092 0.020
P3M C5B OB single 1.426 0.020
P3M C5B C4B single 1.524 0.020
P3M C6B C5B single 1.524 0.020
P3M H5B C5B single 1.099 0.020
P3M OB C1B single 1.426 0.020
P3M O1B C1B single 1.426 0.020
P3M C1B C2B single 1.524 0.020
P3M H1B C1B single 1.099 0.020
P3M C3C O1B single 1.426 0.020
P3M O2B C2B single 1.432 0.020
P3M C2B C3B single 1.524 0.020
P3M H2B C2B single 1.099 0.020
P3M HOB2 O2B single 0.967 0.020
P3M C4B C3B single 1.524 0.020
P3M H3B C3B single 1.099 0.020
P3M O4B C4B single 1.432 0.020
P3M H4B C4B single 1.099 0.020
P3M HOB4 O4B single 0.967 0.020
P3M O6B C6B single 1.432 0.020
P3M H6B1 C6B single 1.092 0.020
P3M H6B2 C6B single 1.092 0.020
P3M HOB6 O6B single 0.967 0.020
P3M C5C OC single 1.426 0.020
P3M C5C C4C single 1.524 0.020
P3M C6C C5C single 1.524 0.020
P3M H5C C5C single 1.099 0.020
P3M OC C1C single 1.426 0.020
P3M O1C C1C single 1.432 0.020
P3M C1C C2C single 1.524 0.020
P3M H1C C1C single 1.099 0.020
P3M HOC1 O1C single 0.967 0.020
P3M O2C C2C single 1.432 0.020
P3M C2C C3C single 1.524 0.020
P3M H2C C2C single 1.099 0.020
P3M HOC2 O2C single 0.967 0.020
P3M C4C C3C single 1.524 0.020
P3M H3C C3C single 1.099 0.020
P3M O4C C4C single 1.432 0.020
P3M H4C C4C single 1.099 0.020
P3M HOC4 O4C single 0.967 0.020
P3M O6C C6C single 1.432 0.020
P3M H6C1 C6C single 1.092 0.020
P3M H6C2 C6C single 1.092 0.020
P3M HOC6 O6C single 0.967 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
P3M O3P P O1P 119.900 3.000
P3M O3P P O2P 119.900 3.000
P3M O3P P O6A 108.200 3.000
P3M O1P P O2P 119.900 3.000
P3M O1P P O6A 108.200 3.000
P3M O2P P O6A 108.200 3.000
P3M P O6A C6A 120.500 3.000
P3M O6A C6A H6A1 109.470 3.000
P3M O6A C6A H6A2 109.470 3.000
P3M O6A C6A C5A 109.470 3.000
P3M H6A1 C6A H6A2 107.900 3.000
P3M H6A1 C6A C5A 109.470 3.000
P3M H6A2 C6A C5A 109.470 3.000
P3M C6A C5A H5A 108.340 3.000
P3M C6A C5A C4A 111.000 3.000
P3M C6A C5A OA 109.470 3.000
P3M H5A C5A C4A 108.340 3.000
P3M H5A C5A OA 109.470 3.000
P3M C4A C5A OA 109.470 3.000
P3M C5A C4A H4A 108.340 3.000
P3M C5A C4A O4A 109.470 3.000
P3M C5A C4A C3A 111.000 3.000
P3M H4A C4A O4A 109.470 3.000
P3M H4A C4A C3A 108.340 3.000
P3M O4A C4A C3A 109.470 3.000
P3M C4A O4A HOA4 109.470 3.000
P3M C4A C3A H3A 108.340 3.000
P3M C4A C3A O3A 109.470 3.000
P3M C4A C3A C2A 111.000 3.000
P3M H3A C3A O3A 109.470 3.000
P3M H3A C3A C2A 108.340 3.000
P3M O3A C3A C2A 109.470 3.000
P3M C3A O3A HOA3 109.470 3.000
P3M C3A C2A H2A 108.340 3.000
P3M C3A C2A O2A 109.470 3.000
P3M C3A C2A C1A 111.000 3.000
P3M H2A C2A O2A 109.470 3.000
P3M H2A C2A C1A 108.340 3.000
P3M O2A C2A C1A 109.470 3.000
P3M C2A O2A HOA2 109.470 3.000
P3M C2A C1A H1A 108.340 3.000
P3M C2A C1A OA 109.470 3.000
P3M C2A C1A O1A 109.470 3.000
P3M H1A C1A OA 109.470 3.000
P3M H1A C1A O1A 109.470 3.000
P3M OA C1A O1A 109.470 3.000
P3M C1A OA C5A 111.800 3.000
P3M C1A O1A C3B 111.800 3.000
P3M O1A C3B H3B 109.470 3.000
P3M O1A C3B C4B 109.470 3.000
P3M O1A C3B C2B 109.470 3.000
P3M H3B C3B C4B 108.340 3.000
P3M H3B C3B C2B 108.340 3.000
P3M C4B C3B C2B 111.000 3.000
P3M C3B C4B H4B 108.340 3.000
P3M C3B C4B O4B 109.470 3.000
P3M C3B C4B C5B 111.000 3.000
P3M H4B C4B O4B 109.470 3.000
P3M H4B C4B C5B 108.340 3.000
P3M O4B C4B C5B 109.470 3.000
P3M C4B O4B HOB4 109.470 3.000
P3M C4B C5B H5B 108.340 3.000
P3M C4B C5B C6B 111.000 3.000
P3M C4B C5B OB 109.470 3.000
P3M H5B C5B C6B 108.340 3.000
P3M H5B C5B OB 109.470 3.000
P3M C6B C5B OB 109.470 3.000
P3M C5B C6B H6B1 109.470 3.000
P3M C5B C6B H6B2 109.470 3.000
P3M C5B C6B O6B 109.470 3.000
P3M H6B1 C6B H6B2 107.900 3.000
P3M H6B1 C6B O6B 109.470 3.000
P3M H6B2 C6B O6B 109.470 3.000
P3M C6B O6B HOB6 109.470 3.000
P3M C3B C2B H2B 108.340 3.000
P3M C3B C2B O2B 109.470 3.000
P3M C3B C2B C1B 111.000 3.000
P3M H2B C2B O2B 109.470 3.000
P3M H2B C2B C1B 108.340 3.000
P3M O2B C2B C1B 109.470 3.000
P3M C2B O2B HOB2 109.470 3.000
P3M C2B C1B H1B 108.340 3.000
P3M C2B C1B OB 109.470 3.000
P3M C2B C1B O1B 109.470 3.000
P3M H1B C1B OB 109.470 3.000
P3M H1B C1B O1B 109.470 3.000
P3M OB C1B O1B 109.470 3.000
P3M C1B OB C5B 111.800 3.000
P3M C1B O1B C3C 111.800 3.000
P3M O1B C3C H3C 109.470 3.000
P3M O1B C3C C2C 109.470 3.000
P3M O1B C3C C4C 109.470 3.000
P3M H3C C3C C2C 108.340 3.000
P3M H3C C3C C4C 108.340 3.000
P3M C2C C3C C4C 111.000 3.000
P3M C3C C2C H2C 108.340 3.000
P3M C3C C2C O2C 109.470 3.000
P3M C3C C2C C1C 111.000 3.000
P3M H2C C2C O2C 109.470 3.000
P3M H2C C2C C1C 108.340 3.000
P3M O2C C2C C1C 109.470 3.000
P3M C2C O2C HOC2 109.470 3.000
P3M C2C C1C H1C 108.340 3.000
P3M C2C C1C O1C 109.470 3.000
P3M C2C C1C OC 109.470 3.000
P3M H1C C1C O1C 109.470 3.000
P3M H1C C1C OC 109.470 3.000
P3M O1C C1C OC 109.470 3.000
P3M C1C O1C HOC1 109.470 3.000
P3M C1C OC C5C 111.800 3.000
P3M C3C C4C H4C 108.340 3.000
P3M C3C C4C O4C 109.470 3.000
P3M C3C C4C C5C 111.000 3.000
P3M H4C C4C O4C 109.470 3.000
P3M H4C C4C C5C 108.340 3.000
P3M O4C C4C C5C 109.470 3.000
P3M C4C O4C HOC4 109.470 3.000
P3M C4C C5C H5C 108.340 3.000
P3M C4C C5C C6C 111.000 3.000
P3M C4C C5C OC 109.470 3.000
P3M H5C C5C C6C 108.340 3.000
P3M H5C C5C OC 109.470 3.000
P3M C6C C5C OC 109.470 3.000
P3M C5C C6C H6C1 109.470 3.000
P3M C5C C6C H6C2 109.470 3.000
P3M C5C C6C O6C 109.470 3.000
P3M H6C1 C6C H6C2 107.900 3.000
P3M H6C1 C6C O6C 109.470 3.000
P3M H6C2 C6C O6C 109.470 3.000
P3M C6C O6C HOC6 109.470 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
P3M var_1 O3P P O6A C6A 60.021 20.000 1
P3M var_2 P O6A C6A C5A -179.941 20.000 1
P3M var_3 O6A C6A C5A C4A -173.447 20.000 3
P3M var_4 C6A C5A OA C1A 180.000 20.000 1
P3M var_5 C6A C5A C4A C3A 180.000 20.000 3
P3M var_6 C5A C4A O4A HOA4 -179.977 20.000 1
P3M var_7 C5A C4A C3A C2A 60.000 20.000 3
P3M var_8 C4A C3A O3A HOA3 -179.999 20.000 1
P3M var_9 C4A C3A C2A C1A -60.000 20.000 3
P3M var_10 C3A C2A O2A HOA2 -179.984 20.000 1
P3M var_11 C3A C2A C1A O1A -60.000 20.000 3
P3M var_12 C2A C1A OA C5A -60.000 20.000 1
P3M var_13 C2A C1A O1A C3B -172.472 20.000 1
P3M var_14 C1A O1A C3B C2B -142.405 20.000 1
P3M var_15 O1A C3B C4B C5B 180.000 20.000 3
P3M var_16 C3B C4B O4B HOB4 -179.609 20.000 1
P3M var_17 C3B C4B C5B C6B 180.000 20.000 3
P3M var_18 C4B C5B OB C1B 60.000 20.000 1
P3M var_19 C4B C5B C6B O6B -174.632 20.000 3
P3M var_20 C5B C6B O6B HOB6 179.994 20.000 1
P3M var_21 O1A C3B C2B C1B 180.000 20.000 3
P3M var_22 C3B C2B O2B HOB2 -179.978 20.000 1
P3M var_23 C3B C2B C1B O1B -60.000 20.000 3
P3M var_24 C2B C1B OB C5B -60.000 20.000 1
P3M var_25 C2B C1B O1B C3C -168.571 20.000 1
P3M var_26 C1B O1B C3C C4C 95.344 20.000 1
P3M var_27 O1B C3C C2C C1C 180.000 20.000 3
P3M var_28 C3C C2C O2C HOC2 -179.568 20.000 1
P3M var_29 C3C C2C C1C OC 60.000 20.000 3
P3M var_30 C2C C1C O1C HOC1 -179.699 20.000 1
P3M var_31 C2C C1C OC C5C -60.000 20.000 1
P3M var_32 O1B C3C C4C C5C 180.000 20.000 3
P3M var_33 C3C C4C O4C HOC4 179.936 20.000 1
P3M var_34 C3C C4C C5C C6C 180.000 20.000 3
P3M var_35 C4C C5C OC C1C 60.000 20.000 1
P3M var_36 C4C C5C C6C O6C -179.892 20.000 3
P3M var_37 C5C C6C O6C HOC6 -179.992 20.000 1
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
P3M chir_01 C5A OA C4A C6A negativ
P3M chir_02 C1A OA O1A C2A positiv
P3M chir_03 C2A C1A O2A C3A negativ
P3M chir_04 C3A C2A O3A C4A negativ
P3M chir_05 C4A C5A C3A O4A positiv
P3M chir_06 C5B OB C4B C6B negativ
P3M chir_07 C1B OB O1B C2B positiv
P3M chir_08 C2B C1B O2B C3B negativ
P3M chir_09 C3B O1A C2B C4B positiv
P3M chir_10 C4B C5B C3B O4B positiv
P3M chir_11 C5C OC C4C C6C negativ
P3M chir_12 C1C OC O1C C2C positiv
P3M chir_13 C2C C1C O2C C3C negativ
P3M chir_14 C3C O1B C2C C4C positiv
P3M chir_15 C4C C5C C3C O4C positiv
# ------------------------------------------------------
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