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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
RAF RAF 'raffinose ' pyranose 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RAF
#
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
RAF C1 C CH1 0.000 0.000 0.000 0.000
RAF H1 H H 0.000 0.329 0.711 0.770
RAF O1 O O2 0.000 -0.659 0.708 -1.052
RAF "C2'" C CT 0.000 -0.935 2.076 -0.747
RAF "C1'" C CH2 0.000 0.375 2.854 -0.612
RAF "H1'" H H 0.000 0.155 3.916 -0.478
RAF "H1'A" H H 0.000 0.973 2.719 -1.515
RAF "O1'" O OH1 0.000 1.101 2.371 0.519
RAF "HO1'" H H 0.000 1.929 2.863 0.604
RAF "C3'" C CH1 0.000 -1.801 2.697 -1.864
RAF "H3'" H H 0.000 -1.519 3.744 -2.042
RAF "O3'" O OH1 0.000 -1.703 1.933 -3.067
RAF "HO3'" H H 0.000 -2.319 2.286 -3.724
RAF "C4'" C CH1 0.000 -3.231 2.603 -1.265
RAF "H4'" H H 0.000 -3.669 1.611 -1.442
RAF "O4'" O OH1 0.000 -4.074 3.637 -1.779
RAF "HO4'" H H 0.000 -4.920 3.624 -1.311
RAF "O2'" O O2 0.000 -1.680 2.162 0.474
RAF "C5'" C CH1 0.000 -2.934 2.822 0.240
RAF "H5'" H H 0.000 -2.847 3.895 0.460
RAF "C6'" C CH2 0.000 -4.034 2.191 1.096
RAF "H6'" H H 0.000 -4.028 1.108 0.955
RAF "H6'A" H H 0.000 -5.004 2.590 0.793
RAF "O6'" O OH1 0.000 -3.801 2.495 2.472
RAF "HO6'" H H 0.000 -4.552 2.191 3.000
RAF O5 O O2 0.000 -0.902 -0.945 0.578
RAF C5 C CH1 0.000 -1.414 -1.905 -0.348
RAF H5 H H 0.000 -1.940 -1.386 -1.161
RAF C4 C CH1 0.000 -0.255 -2.720 -0.928
RAF H4 H H 0.000 0.246 -3.273 -0.121
RAF O4 O OH1 0.000 -0.757 -3.642 -1.897
RAF HO4 H H 0.000 -0.024 -4.153 -2.266
RAF C3 C CH1 0.000 0.744 -1.770 -1.595
RAF H3 H H 0.000 0.257 -1.256 -2.435
RAF O3 O OH1 0.000 1.866 -2.514 -2.074
RAF HO3 H H 0.000 2.498 -1.911 -2.488
RAF C2 C CH1 0.000 1.216 -0.738 -0.565
RAF H2 H H 0.000 1.747 -1.249 0.250
RAF O2 O OH1 0.000 2.093 0.198 -1.194
RAF HO2 H H 0.000 2.386 0.851 -0.544
RAF C6 C CH2 0.000 -2.387 -2.842 0.372
RAF H6 H H 0.000 -1.883 -3.305 1.223
RAF H6A H H 0.000 -2.721 -3.619 -0.318
RAF O6 O O2 0.000 -3.515 -2.094 0.833
RAF C1X C CH1 0.000 -4.547 -2.897 1.409
RAF H1X H H 0.000 -4.800 -3.717 0.722
RAF C2X C CH1 0.000 -5.787 -2.034 1.654
RAF H2X H H 0.000 -6.596 -2.659 2.058
RAF C3X C CH1 0.000 -5.442 -0.930 2.657
RAF H3X H H 0.000 -4.670 -0.274 2.232
RAF O3X O OH1 0.000 -6.614 -0.164 2.947
RAF HO3X H H 0.000 -6.943 0.240 2.133
RAF C4X C CH1 0.000 -4.918 -1.572 3.945
RAF H4X H H 0.000 -4.616 -0.785 4.651
RAF O4X O OH1 0.000 -5.945 -2.373 4.533
RAF HO4X H H 0.000 -6.707 -1.815 4.742
RAF C5X C CH1 0.000 -3.711 -2.453 3.612
RAF H5X H H 0.000 -2.905 -1.830 3.198
RAF C6X C CH2 0.000 -3.218 -3.145 4.884
RAF H6X H H 0.000 -3.987 -3.830 5.246
RAF H6XA H H 0.000 -3.012 -2.394 5.650
RAF O6X O OH1 0.000 -2.023 -3.875 4.597
RAF HO6X H H 0.000 -1.713 -4.313 5.401
RAF O5X O O2 0.000 -4.092 -3.439 2.651
RAF O2X O OH1 0.000 -6.209 -1.445 0.422
RAF HO2X H H 0.000 -6.440 -2.088 -0.263
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
RAF C1 n/a O5 START
RAF H1 C1 . .
RAF O1 C1 "C2'" .
RAF "C2'" O1 "O2'" .
RAF "C1'" "C2'" "O1'" .
RAF "H1'" "C1'" . .
RAF "H1'A" "C1'" . .
RAF "O1'" "C1'" "HO1'" .
RAF "HO1'" "O1'" . .
RAF "C3'" "C2'" "C4'" .
RAF "H3'" "C3'" . .
RAF "O3'" "C3'" "HO3'" .
RAF "HO3'" "O3'" . .
RAF "C4'" "C3'" "O4'" .
RAF "H4'" "C4'" . .
RAF "O4'" "C4'" "HO4'" .
RAF "HO4'" "O4'" . .
RAF "O2'" "C2'" "C5'" .
RAF "C5'" "O2'" "C6'" .
RAF "H5'" "C5'" . .
RAF "C6'" "C5'" "O6'" .
RAF "H6'" "C6'" . .
RAF "H6'A" "C6'" . .
RAF "O6'" "C6'" "HO6'" .
RAF "HO6'" "O6'" . .
RAF O5 C1 . END
RAF C5 O5 C6 .
RAF H5 C5 . .
RAF C4 C5 C3 .
RAF H4 C4 . .
RAF O4 C4 HO4 .
RAF HO4 O4 . .
RAF C3 C4 C2 .
RAF H3 C3 . .
RAF O3 C3 HO3 .
RAF HO3 O3 . .
RAF C2 C3 O2 .
RAF H2 C2 . .
RAF O2 C2 HO2 .
RAF HO2 O2 . .
RAF C6 C5 O6 .
RAF H6 C6 . .
RAF H6A C6 . .
RAF O6 C6 C1X .
RAF C1X O6 C2X .
RAF H1X C1X . .
RAF C2X C1X O2X .
RAF H2X C2X . .
RAF C3X C2X C4X .
RAF H3X C3X . .
RAF O3X C3X HO3X .
RAF HO3X O3X . .
RAF C4X C3X C5X .
RAF H4X C4X . .
RAF O4X C4X HO4X .
RAF HO4X O4X . .
RAF C5X C4X O5X .
RAF H5X C5X . .
RAF C6X C5X O6X .
RAF H6X C6X . .
RAF H6XA C6X . .
RAF O6X C6X HO6X .
RAF HO6X O6X . .
RAF O5X C5X . .
RAF O2X C2X . .
RAF HO2X O2X . .
RAF "C5'" "C4'" . ADD
RAF C1 C2 . ADD
RAF C1X O5X . 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
RAF "O6'" "C6'" single 1.432 0.020
RAF "C6'" "C5'" single 1.524 0.020
RAF "C5'" "C4'" single 1.524 0.020
RAF "C5'" "O2'" single 1.426 0.020
RAF "O4'" "C4'" single 1.432 0.020
RAF "C4'" "C3'" single 1.524 0.020
RAF "O3'" "C3'" single 1.432 0.020
RAF "C3'" "C2'" single 1.524 0.020
RAF "O2'" "C2'" single 1.426 0.020
RAF "C1'" "C2'" single 1.524 0.020
RAF "C2'" O1 single 1.426 0.020
RAF "O1'" "C1'" single 1.432 0.020
RAF O1 C1 single 1.426 0.020
RAF C1 C2 single 1.524 0.020
RAF O5 C1 single 1.426 0.020
RAF O2 C2 single 1.432 0.020
RAF C2 C3 single 1.524 0.020
RAF O3 C3 single 1.432 0.020
RAF C3 C4 single 1.524 0.020
RAF O4 C4 single 1.432 0.020
RAF C4 C5 single 1.524 0.020
RAF C5 O5 single 1.426 0.020
RAF C6 C5 single 1.524 0.020
RAF O6 C6 single 1.426 0.020
RAF C1X O6 single 1.426 0.020
RAF C1X O5X single 1.426 0.020
RAF C2X C1X single 1.524 0.020
RAF O5X C5X single 1.426 0.020
RAF C6X C5X single 1.524 0.020
RAF C5X C4X single 1.524 0.020
RAF O6X C6X single 1.432 0.020
RAF O4X C4X single 1.432 0.020
RAF C4X C3X single 1.524 0.020
RAF O3X C3X single 1.432 0.020
RAF C3X C2X single 1.524 0.020
RAF O2X C2X single 1.432 0.020
RAF "HO6'" "O6'" single 0.967 0.020
RAF "H6'" "C6'" single 1.092 0.020
RAF "H6'A" "C6'" single 1.092 0.020
RAF "H5'" "C5'" single 1.099 0.020
RAF "H4'" "C4'" single 1.099 0.020
RAF "HO4'" "O4'" single 0.967 0.020
RAF "H3'" "C3'" single 1.099 0.020
RAF "HO3'" "O3'" single 0.967 0.020
RAF "H1'" "C1'" single 1.092 0.020
RAF "H1'A" "C1'" single 1.092 0.020
RAF "HO1'" "O1'" single 0.967 0.020
RAF H1 C1 single 1.099 0.020
RAF H2 C2 single 1.099 0.020
RAF HO2 O2 single 0.967 0.020
RAF H3 C3 single 1.099 0.020
RAF HO3 O3 single 0.967 0.020
RAF H4 C4 single 1.099 0.020
RAF HO4 O4 single 0.967 0.020
RAF H5 C5 single 1.099 0.020
RAF H6 C6 single 1.092 0.020
RAF H6A C6 single 1.092 0.020
RAF H1X C1X single 1.099 0.020
RAF H5X C5X single 1.099 0.020
RAF H6X C6X single 1.092 0.020
RAF H6XA C6X single 1.092 0.020
RAF HO6X O6X single 0.967 0.020
RAF H4X C4X single 1.099 0.020
RAF HO4X O4X single 0.967 0.020
RAF H3X C3X single 1.099 0.020
RAF HO3X O3X single 0.967 0.020
RAF H2X C2X single 1.099 0.020
RAF HO2X O2X 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
RAF H1 C1 O1 109.470 3.000
RAF H1 C1 O5 109.470 3.000
RAF O1 C1 O5 109.470 3.000
RAF H1 C1 C2 108.340 3.000
RAF O1 C1 C2 109.470 3.000
RAF O5 C1 C2 109.470 3.000
RAF C1 O1 "C2'" 111.800 3.000
RAF O1 "C2'" "C1'" 109.470 3.000
RAF O1 "C2'" "C3'" 109.470 3.000
RAF O1 "C2'" "O2'" 109.500 3.000
RAF "C1'" "C2'" "C3'" 111.000 3.000
RAF "C1'" "C2'" "O2'" 109.470 3.000
RAF "C3'" "C2'" "O2'" 109.470 3.000
RAF "C2'" "C1'" "H1'" 109.470 3.000
RAF "C2'" "C1'" "H1'A" 109.470 3.000
RAF "C2'" "C1'" "O1'" 109.470 3.000
RAF "H1'" "C1'" "H1'A" 107.900 3.000
RAF "H1'" "C1'" "O1'" 109.470 3.000
RAF "H1'A" "C1'" "O1'" 109.470 3.000
RAF "C1'" "O1'" "HO1'" 109.470 3.000
RAF "C2'" "C3'" "H3'" 108.340 3.000
RAF "C2'" "C3'" "O3'" 109.470 3.000
RAF "C2'" "C3'" "C4'" 111.000 3.000
RAF "H3'" "C3'" "O3'" 109.470 3.000
RAF "H3'" "C3'" "C4'" 108.340 3.000
RAF "O3'" "C3'" "C4'" 109.470 3.000
RAF "C3'" "O3'" "HO3'" 109.470 3.000
RAF "C3'" "C4'" "H4'" 108.340 3.000
RAF "C3'" "C4'" "O4'" 109.470 3.000
RAF "C3'" "C4'" "C5'" 111.000 3.000
RAF "H4'" "C4'" "O4'" 109.470 3.000
RAF "H4'" "C4'" "C5'" 108.340 3.000
RAF "O4'" "C4'" "C5'" 109.470 3.000
RAF "C4'" "O4'" "HO4'" 109.470 3.000
RAF "C2'" "O2'" "C5'" 111.800 3.000
RAF "O2'" "C5'" "H5'" 109.470 3.000
RAF "O2'" "C5'" "C6'" 109.470 3.000
RAF "O2'" "C5'" "C4'" 109.470 3.000
RAF "H5'" "C5'" "C6'" 108.340 3.000
RAF "H5'" "C5'" "C4'" 108.340 3.000
RAF "C6'" "C5'" "C4'" 111.000 3.000
RAF "C5'" "C6'" "H6'" 109.470 3.000
RAF "C5'" "C6'" "H6'A" 109.470 3.000
RAF "C5'" "C6'" "O6'" 109.470 3.000
RAF "H6'" "C6'" "H6'A" 107.900 3.000
RAF "H6'" "C6'" "O6'" 109.470 3.000
RAF "H6'A" "C6'" "O6'" 109.470 3.000
RAF "C6'" "O6'" "HO6'" 109.470 3.000
RAF C1 O5 C5 111.800 3.000
RAF O5 C5 H5 109.470 3.000
RAF O5 C5 C4 109.470 3.000
RAF O5 C5 C6 109.470 3.000
RAF H5 C5 C4 108.340 3.000
RAF H5 C5 C6 108.340 3.000
RAF C4 C5 C6 111.000 3.000
RAF C5 C4 H4 108.340 3.000
RAF C5 C4 O4 109.470 3.000
RAF C5 C4 C3 111.000 3.000
RAF H4 C4 O4 109.470 3.000
RAF H4 C4 C3 108.340 3.000
RAF O4 C4 C3 109.470 3.000
RAF C4 O4 HO4 109.470 3.000
RAF C4 C3 H3 108.340 3.000
RAF C4 C3 O3 109.470 3.000
RAF C4 C3 C2 111.000 3.000
RAF H3 C3 O3 109.470 3.000
RAF H3 C3 C2 108.340 3.000
RAF O3 C3 C2 109.470 3.000
RAF C3 O3 HO3 109.470 3.000
RAF C3 C2 H2 108.340 3.000
RAF C3 C2 O2 109.470 3.000
RAF C3 C2 C1 111.000 3.000
RAF H2 C2 O2 109.470 3.000
RAF H2 C2 C1 108.340 3.000
RAF O2 C2 C1 109.470 3.000
RAF C2 O2 HO2 109.470 3.000
RAF C5 C6 H6 109.470 3.000
RAF C5 C6 H6A 109.470 3.000
RAF C5 C6 O6 109.470 3.000
RAF H6 C6 H6A 107.900 3.000
RAF H6 C6 O6 109.470 3.000
RAF H6A C6 O6 109.470 3.000
RAF C6 O6 C1X 111.800 3.000
RAF O6 C1X H1X 109.470 3.000
RAF O6 C1X C2X 109.470 3.000
RAF O6 C1X O5X 109.470 3.000
RAF H1X C1X C2X 108.340 3.000
RAF H1X C1X O5X 109.470 3.000
RAF C2X C1X O5X 109.470 3.000
RAF C1X C2X H2X 108.340 3.000
RAF C1X C2X C3X 111.000 3.000
RAF C1X C2X O2X 109.470 3.000
RAF H2X C2X C3X 108.340 3.000
RAF H2X C2X O2X 109.470 3.000
RAF C3X C2X O2X 109.470 3.000
RAF C2X C3X H3X 108.340 3.000
RAF C2X C3X O3X 109.470 3.000
RAF C2X C3X C4X 111.000 3.000
RAF H3X C3X O3X 109.470 3.000
RAF H3X C3X C4X 108.340 3.000
RAF O3X C3X C4X 109.470 3.000
RAF C3X O3X HO3X 109.470 3.000
RAF C3X C4X H4X 108.340 3.000
RAF C3X C4X O4X 109.470 3.000
RAF C3X C4X C5X 111.000 3.000
RAF H4X C4X O4X 109.470 3.000
RAF H4X C4X C5X 108.340 3.000
RAF O4X C4X C5X 109.470 3.000
RAF C4X O4X HO4X 109.470 3.000
RAF C4X C5X H5X 108.340 3.000
RAF C4X C5X C6X 111.000 3.000
RAF C4X C5X O5X 109.470 3.000
RAF H5X C5X C6X 108.340 3.000
RAF H5X C5X O5X 109.470 3.000
RAF C6X C5X O5X 109.470 3.000
RAF C5X C6X H6X 109.470 3.000
RAF C5X C6X H6XA 109.470 3.000
RAF C5X C6X O6X 109.470 3.000
RAF H6X C6X H6XA 107.900 3.000
RAF H6X C6X O6X 109.470 3.000
RAF H6XA C6X O6X 109.470 3.000
RAF C6X O6X HO6X 109.470 3.000
RAF C5X O5X C1X 111.800 3.000
RAF C2X O2X HO2X 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
RAF var_1 O5 C1 O1 "C2'" 109.611 20.000 1
RAF var_2 C1 O1 "C2'" "O2'" -54.760 20.000 1
RAF var_3 O1 "C2'" "C1'" "O1'" -65.535 20.000 1
RAF var_4 "C2'" "C1'" "O1'" "HO1'" -179.991 20.000 1
RAF var_5 O1 "C2'" "C3'" "C4'" 90.000 20.000 1
RAF var_6 "C2'" "C3'" "O3'" "HO3'" 174.333 20.000 1
RAF var_7 "C2'" "C3'" "C4'" "O4'" 150.000 20.000 3
RAF var_8 "C3'" "C4'" "O4'" "HO4'" -173.004 20.000 1
RAF var_9 O1 "C2'" "O2'" "C5'" -120.000 20.000 1
RAF var_10 "C2'" "O2'" "C5'" "C6'" 150.000 20.000 1
RAF var_11 "O2'" "C5'" "C4'" "C3'" -30.000 20.000 3
RAF var_12 "O2'" "C5'" "C6'" "O6'" 68.978 20.000 3
RAF var_13 "C5'" "C6'" "O6'" "HO6'" 173.090 20.000 1
RAF var_14 C1 O5 C5 C6 180.000 20.000 1
RAF var_15 O5 C5 C4 C3 -60.000 20.000 3
RAF var_16 C5 C4 O4 HO4 179.695 20.000 1
RAF var_17 C5 C4 C3 C2 60.000 20.000 3
RAF var_18 C4 C3 O3 HO3 -179.576 20.000 1
RAF var_19 C4 C3 C2 O2 180.000 20.000 3
RAF var_20 C3 C2 C1 O5 60.000 20.000 3
RAF var_21 C3 C2 O2 HO2 179.678 20.000 1
RAF var_22 O5 C5 C6 O6 64.038 20.000 3
RAF var_23 C5 C6 O6 C1X 174.334 20.000 1
RAF var_24 C6 O6 C1X C2X -170.735 20.000 1
RAF var_25 O6 C1X O5X C5X 60.000 20.000 1
RAF var_26 O6 C1X C2X O2X 60.000 20.000 3
RAF var_27 C1X C2X C3X C4X -60.000 20.000 3
RAF var_28 C2X C3X O3X HO3X -60.456 20.000 1
RAF var_29 C2X C3X C4X C5X 60.000 20.000 3
RAF var_30 C3X C4X O4X HO4X -60.314 20.000 1
RAF var_31 C3X C4X C5X O5X -60.000 20.000 3
RAF var_32 C4X C5X C6X O6X -175.051 20.000 3
RAF var_33 C5X C6X O6X HO6X -179.992 20.000 1
RAF var_34 C4X C5X O5X C1X 60.000 20.000 1
RAF var_1 C5 O5 C1 C2 -60.000 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
RAF chir_01 "C5'" "C6'" "C4'" "O2'" positiv
RAF chir_02 "C4'" "C5'" "O4'" "C3'" negativ
RAF chir_03 "C3'" "C4'" "O3'" "C2'" positiv
RAF chir_04 "C2'" "C3'" "O2'" "C1'" positiv
RAF chir_05 C1 O1 C2 O5 positiv
RAF chir_06 C2 C1 O2 C3 positiv
RAF chir_07 C3 C2 O3 C4 negativ
RAF chir_08 C4 C3 O4 C5 positiv
RAF chir_09 C5 C4 O5 C6 positiv
RAF chir_10 C1X O6 O5X C2X negativ
RAF chir_11 C5X O5X C6X C4X positiv
RAF chir_12 C4X C5X O4X C3X positiv
RAF chir_13 C3X C4X O3X C2X positiv
RAF chir_14 C2X C1X C3X O2X negativ
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