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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
DP5 DP5 '1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSY' non-polymer 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DP5
#
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
DP5 O6C O OH1 0.000 0.000 0.000 0.000
DP5 HO6C H H 0.000 0.411 0.365 -0.795
DP5 C6C C CH2 0.000 -1.415 0.191 -0.066
DP5 H6C1 H H 0.000 -1.810 -0.318 -0.948
DP5 H6C2 H H 0.000 -1.635 1.258 -0.134
DP5 C5C C CH1 0.000 -2.067 -0.387 1.192
DP5 H5C H H 0.000 -1.841 -1.460 1.259
DP5 O5C O O2 0.000 -1.550 0.278 2.342
DP5 C1C C CH1 0.000 -2.041 -0.403 3.494
DP5 H1C H H 0.000 -1.818 -1.475 3.408
DP5 S1C S SH1 0.000 -1.235 0.262 4.976
DP5 HS1C H H 0.000 0.083 0.094 4.885
DP5 C4C C CH1 0.000 -3.583 -0.191 1.117
DP5 H4C H H 0.000 -3.814 0.882 1.071
DP5 C3C C CH1 0.000 -4.229 -0.801 2.365
DP5 H3C H H 0.000 -4.091 -1.891 2.357
DP5 O3C O OH1 0.000 -5.625 -0.494 2.380
DP5 HO3C H H 0.000 -6.014 -0.807 3.208
DP5 C2C C CH1 0.000 -3.555 -0.206 3.606
DP5 H2C H H 0.000 -3.783 0.867 3.670
DP5 O2C O OH1 0.000 -4.039 -0.868 4.776
DP5 HO2C H H 0.000 -3.613 -0.492 5.558
DP5 S4C S S2 0.000 -4.228 -1.014 -0.365
DP5 C1B C CH1 0.000 -5.798 -0.126 -0.559
DP5 H1B H H 0.000 -5.649 0.936 -0.322
DP5 O5B O O2 0.000 -6.767 -0.679 0.328
DP5 C5B C CH1 0.000 -7.925 0.152 0.277
DP5 H5B H H 0.000 -7.633 1.195 0.459
DP5 C6B C CH2 0.000 -8.917 -0.292 1.353
DP5 H6B1 H H 0.000 -9.129 -1.357 1.234
DP5 H6B2 H H 0.000 -9.844 0.276 1.249
DP5 O6B O OH1 0.000 -8.355 -0.059 2.646
DP5 HO6B H H 0.000 -8.983 -0.340 3.325
DP5 C4B C CH1 0.000 -8.582 0.042 -1.100
DP5 H4B H H 0.000 -8.856 -1.005 -1.294
DP5 C3B C CH1 0.000 -7.592 0.518 -2.167
DP5 H3B H H 0.000 -7.400 1.592 -2.038
DP5 O3B O OH1 0.000 -8.138 0.280 -3.467
DP5 HO3B H H 0.000 -7.540 0.639 -4.137
DP5 C2B C CH1 0.000 -6.283 -0.262 -2.005
DP5 H2B H H 0.000 -6.455 -1.322 -2.237
DP5 O2B O OH1 0.000 -5.298 0.268 -2.894
DP5 HO2B H H 0.000 -4.473 -0.225 -2.789
DP5 S4B S S2 0.000 -10.070 1.078 -1.147
DP5 C1A C CH1 0.000 -10.953 0.298 -2.526
DP5 H1A H H 0.000 -10.839 -0.793 -2.463
DP5 O5A O O2 0.000 -10.409 0.762 -3.760
DP5 C5A C CH1 0.000 -11.003 -0.001 -4.808
DP5 H5A H H 0.000 -10.886 -1.072 -4.591
DP5 C6A C CH2 0.000 -10.310 0.326 -6.132
DP5 H6A1 H H 0.000 -10.318 1.407 -6.289
DP5 H6A2 H H 0.000 -10.842 -0.163 -6.951
DP5 O6A O OH1 0.000 -8.961 -0.142 -6.093
DP5 HO6A H H 0.000 -8.524 0.066 -6.930
DP5 C4A C CH1 0.000 -12.491 0.335 -4.915
DP5 H4A H H 0.000 -12.611 1.411 -5.108
DP5 S4A S SH1 0.000 -13.233 -0.611 -6.272
DP5 HS4A H H 0.000 -14.531 -0.326 -6.362
DP5 C3A C CH1 0.000 -13.182 -0.028 -3.597
DP5 H3A H H 0.000 -13.154 -1.118 -3.455
DP5 O3A O OH1 0.000 -14.540 0.415 -3.625
DP5 HO3A H H 0.000 -14.968 0.194 -2.786
DP5 C2A C CH1 0.000 -12.438 0.660 -2.448
DP5 H2A H H 0.000 -12.556 1.749 -2.533
DP5 O2A O OH1 0.000 -12.972 0.218 -1.197
DP5 HO2A H H 0.000 -12.497 0.649 -0.474
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
DP5 O6C n/a C6C START
DP5 HO6C O6C . .
DP5 C6C O6C C5C .
DP5 H6C1 C6C . .
DP5 H6C2 C6C . .
DP5 C5C C6C C4C .
DP5 H5C C5C . .
DP5 O5C C5C C1C .
DP5 C1C O5C S1C .
DP5 H1C C1C . .
DP5 S1C C1C HS1C .
DP5 HS1C S1C . .
DP5 C4C C5C S4C .
DP5 H4C C4C . .
DP5 C3C C4C C2C .
DP5 H3C C3C . .
DP5 O3C C3C HO3C .
DP5 HO3C O3C . .
DP5 C2C C3C O2C .
DP5 H2C C2C . .
DP5 O2C C2C HO2C .
DP5 HO2C O2C . .
DP5 S4C C4C C1B .
DP5 C1B S4C O5B .
DP5 H1B C1B . .
DP5 O5B C1B C5B .
DP5 C5B O5B C4B .
DP5 H5B C5B . .
DP5 C6B C5B O6B .
DP5 H6B1 C6B . .
DP5 H6B2 C6B . .
DP5 O6B C6B HO6B .
DP5 HO6B O6B . .
DP5 C4B C5B S4B .
DP5 H4B C4B . .
DP5 C3B C4B C2B .
DP5 H3B C3B . .
DP5 O3B C3B HO3B .
DP5 HO3B O3B . .
DP5 C2B C3B O2B .
DP5 H2B C2B . .
DP5 O2B C2B HO2B .
DP5 HO2B O2B . .
DP5 S4B C4B C1A .
DP5 C1A S4B O5A .
DP5 H1A C1A . .
DP5 O5A C1A C5A .
DP5 C5A O5A C4A .
DP5 H5A C5A . .
DP5 C6A C5A O6A .
DP5 H6A1 C6A . .
DP5 H6A2 C6A . .
DP5 O6A C6A HO6A .
DP5 HO6A O6A . .
DP5 C4A C5A C3A .
DP5 H4A C4A . .
DP5 S4A C4A HS4A .
DP5 HS4A S4A . .
DP5 C3A C4A C2A .
DP5 H3A C3A . .
DP5 O3A C3A HO3A .
DP5 HO3A O3A . .
DP5 C2A C3A O2A .
DP5 H2A C2A . .
DP5 O2A C2A HO2A .
DP5 HO2A O2A . END
DP5 C1A C2A . ADD
DP5 C1B C2B . ADD
DP5 C1C C2C . 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
DP5 C1A C2A single 1.524 0.020
DP5 O5A C1A single 1.426 0.020
DP5 C1A S4B single 1.765 0.020
DP5 H1A C1A single 1.099 0.020
DP5 C2A C3A single 1.524 0.020
DP5 O2A C2A single 1.432 0.020
DP5 H2A C2A single 1.099 0.020
DP5 C3A C4A single 1.524 0.020
DP5 O3A C3A single 1.432 0.020
DP5 H3A C3A single 1.099 0.020
DP5 C4A C5A single 1.524 0.020
DP5 S4A C4A single 1.790 0.020
DP5 H4A C4A single 1.099 0.020
DP5 C6A C5A single 1.524 0.020
DP5 C5A O5A single 1.426 0.020
DP5 H5A C5A single 1.099 0.020
DP5 O6A C6A single 1.432 0.020
DP5 H6A1 C6A single 1.092 0.020
DP5 H6A2 C6A single 1.092 0.020
DP5 HO2A O2A single 0.967 0.020
DP5 HO3A O3A single 0.967 0.020
DP5 HS4A S4A single 1.330 0.020
DP5 HO6A O6A single 0.967 0.020
DP5 C1B C2B single 1.524 0.020
DP5 O5B C1B single 1.426 0.020
DP5 C1B S4C single 1.765 0.020
DP5 H1B C1B single 1.099 0.020
DP5 C2B C3B single 1.524 0.020
DP5 O2B C2B single 1.432 0.020
DP5 H2B C2B single 1.099 0.020
DP5 C3B C4B single 1.524 0.020
DP5 O3B C3B single 1.432 0.020
DP5 H3B C3B single 1.099 0.020
DP5 C4B C5B single 1.524 0.020
DP5 S4B C4B single 1.765 0.020
DP5 H4B C4B single 1.099 0.020
DP5 C6B C5B single 1.524 0.020
DP5 C5B O5B single 1.426 0.020
DP5 H5B C5B single 1.099 0.020
DP5 O6B C6B single 1.432 0.020
DP5 H6B1 C6B single 1.092 0.020
DP5 H6B2 C6B single 1.092 0.020
DP5 HO2B O2B single 0.967 0.020
DP5 HO3B O3B single 0.967 0.020
DP5 HO6B O6B single 0.967 0.020
DP5 C1C C2C single 1.524 0.020
DP5 S1C C1C single 1.790 0.020
DP5 C1C O5C single 1.426 0.020
DP5 H1C C1C single 1.099 0.020
DP5 C2C C3C single 1.524 0.020
DP5 O2C C2C single 1.432 0.020
DP5 H2C C2C single 1.099 0.020
DP5 C3C C4C single 1.524 0.020
DP5 O3C C3C single 1.432 0.020
DP5 H3C C3C single 1.099 0.020
DP5 C4C C5C single 1.524 0.020
DP5 S4C C4C single 1.765 0.020
DP5 H4C C4C single 1.099 0.020
DP5 C5C C6C single 1.524 0.020
DP5 O5C C5C single 1.426 0.020
DP5 H5C C5C single 1.099 0.020
DP5 C6C O6C single 1.432 0.020
DP5 H6C1 C6C single 1.092 0.020
DP5 H6C2 C6C single 1.092 0.020
DP5 HS1C S1C single 1.330 0.020
DP5 HO2C O2C single 0.967 0.020
DP5 HO3C O3C single 0.967 0.020
DP5 HO6C 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
DP5 HO6C O6C C6C 109.470 3.000
DP5 O6C C6C H6C1 109.470 3.000
DP5 O6C C6C H6C2 109.470 3.000
DP5 O6C C6C C5C 109.470 3.000
DP5 H6C1 C6C H6C2 107.900 3.000
DP5 H6C1 C6C C5C 109.470 3.000
DP5 H6C2 C6C C5C 109.470 3.000
DP5 C6C C5C H5C 108.340 3.000
DP5 C6C C5C O5C 109.470 3.000
DP5 C6C C5C C4C 111.000 3.000
DP5 H5C C5C O5C 109.470 3.000
DP5 H5C C5C C4C 108.340 3.000
DP5 O5C C5C C4C 109.470 3.000
DP5 C5C O5C C1C 111.800 3.000
DP5 O5C C1C H1C 109.470 3.000
DP5 O5C C1C S1C 109.500 3.000
DP5 O5C C1C C2C 109.470 3.000
DP5 H1C C1C S1C 109.500 3.000
DP5 H1C C1C C2C 108.340 3.000
DP5 S1C C1C C2C 109.500 3.000
DP5 C1C S1C HS1C 109.500 3.000
DP5 C5C C4C H4C 108.340 3.000
DP5 C5C C4C C3C 111.000 3.000
DP5 C5C C4C S4C 109.500 3.000
DP5 H4C C4C C3C 108.340 3.000
DP5 H4C C4C S4C 109.500 3.000
DP5 C3C C4C S4C 109.500 3.000
DP5 C4C C3C H3C 108.340 3.000
DP5 C4C C3C O3C 109.470 3.000
DP5 C4C C3C C2C 111.000 3.000
DP5 H3C C3C O3C 109.470 3.000
DP5 H3C C3C C2C 108.340 3.000
DP5 O3C C3C C2C 109.470 3.000
DP5 C3C O3C HO3C 109.470 3.000
DP5 C3C C2C H2C 108.340 3.000
DP5 C3C C2C O2C 109.470 3.000
DP5 C3C C2C C1C 111.000 3.000
DP5 H2C C2C O2C 109.470 3.000
DP5 H2C C2C C1C 108.340 3.000
DP5 O2C C2C C1C 109.470 3.000
DP5 C2C O2C HO2C 109.470 3.000
DP5 C4C S4C C1B 99.989 3.000
DP5 S4C C1B H1B 109.500 3.000
DP5 S4C C1B O5B 109.500 3.000
DP5 S4C C1B C2B 109.500 3.000
DP5 H1B C1B O5B 109.470 3.000
DP5 H1B C1B C2B 108.340 3.000
DP5 O5B C1B C2B 109.470 3.000
DP5 C1B O5B C5B 111.800 3.000
DP5 O5B C5B H5B 109.470 3.000
DP5 O5B C5B C6B 109.470 3.000
DP5 O5B C5B C4B 109.470 3.000
DP5 H5B C5B C6B 108.340 3.000
DP5 H5B C5B C4B 108.340 3.000
DP5 C6B C5B C4B 111.000 3.000
DP5 C5B C6B H6B1 109.470 3.000
DP5 C5B C6B H6B2 109.470 3.000
DP5 C5B C6B O6B 109.470 3.000
DP5 H6B1 C6B H6B2 107.900 3.000
DP5 H6B1 C6B O6B 109.470 3.000
DP5 H6B2 C6B O6B 109.470 3.000
DP5 C6B O6B HO6B 109.470 3.000
DP5 C5B C4B H4B 108.340 3.000
DP5 C5B C4B C3B 111.000 3.000
DP5 C5B C4B S4B 109.500 3.000
DP5 H4B C4B C3B 108.340 3.000
DP5 H4B C4B S4B 109.500 3.000
DP5 C3B C4B S4B 109.500 3.000
DP5 C4B C3B H3B 108.340 3.000
DP5 C4B C3B O3B 109.470 3.000
DP5 C4B C3B C2B 111.000 3.000
DP5 H3B C3B O3B 109.470 3.000
DP5 H3B C3B C2B 108.340 3.000
DP5 O3B C3B C2B 109.470 3.000
DP5 C3B O3B HO3B 109.470 3.000
DP5 C3B C2B H2B 108.340 3.000
DP5 C3B C2B O2B 109.470 3.000
DP5 C3B C2B C1B 111.000 3.000
DP5 H2B C2B O2B 109.470 3.000
DP5 H2B C2B C1B 108.340 3.000
DP5 O2B C2B C1B 109.470 3.000
DP5 C2B O2B HO2B 109.470 3.000
DP5 C4B S4B C1A 100.010 3.000
DP5 S4B C1A H1A 109.500 3.000
DP5 S4B C1A O5A 109.500 3.000
DP5 S4B C1A C2A 109.500 3.000
DP5 H1A C1A O5A 109.470 3.000
DP5 H1A C1A C2A 108.340 3.000
DP5 O5A C1A C2A 109.470 3.000
DP5 C1A O5A C5A 111.800 3.000
DP5 O5A C5A H5A 109.470 3.000
DP5 O5A C5A C6A 109.470 3.000
DP5 O5A C5A C4A 109.470 3.000
DP5 H5A C5A C6A 108.340 3.000
DP5 H5A C5A C4A 108.340 3.000
DP5 C6A C5A C4A 111.000 3.000
DP5 C5A C6A H6A1 109.470 3.000
DP5 C5A C6A H6A2 109.470 3.000
DP5 C5A C6A O6A 109.470 3.000
DP5 H6A1 C6A H6A2 107.900 3.000
DP5 H6A1 C6A O6A 109.470 3.000
DP5 H6A2 C6A O6A 109.470 3.000
DP5 C6A O6A HO6A 109.470 3.000
DP5 C5A C4A H4A 108.340 3.000
DP5 C5A C4A S4A 109.500 3.000
DP5 C5A C4A C3A 111.000 3.000
DP5 H4A C4A S4A 109.500 3.000
DP5 H4A C4A C3A 108.340 3.000
DP5 S4A C4A C3A 109.500 3.000
DP5 C4A S4A HS4A 109.500 3.000
DP5 C4A C3A H3A 108.340 3.000
DP5 C4A C3A O3A 109.470 3.000
DP5 C4A C3A C2A 111.000 3.000
DP5 H3A C3A O3A 109.470 3.000
DP5 H3A C3A C2A 108.340 3.000
DP5 O3A C3A C2A 109.470 3.000
DP5 C3A O3A HO3A 109.470 3.000
DP5 C3A C2A H2A 108.340 3.000
DP5 C3A C2A O2A 109.470 3.000
DP5 C3A C2A C1A 111.000 3.000
DP5 H2A C2A O2A 109.470 3.000
DP5 H2A C2A C1A 108.340 3.000
DP5 O2A C2A C1A 109.470 3.000
DP5 C2A O2A HO2A 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
DP5 var_1 HO6C O6C C6C C5C 179.982 20.000 1
DP5 var_2 O6C C6C C5C C4C -179.616 20.000 3
DP5 var_3 C6C C5C O5C C1C 180.000 20.000 1
DP5 var_4 C5C O5C C1C S1C 180.000 20.000 1
DP5 var_5 O5C C1C C2C C3C 60.000 20.000 3
DP5 var_6 O5C C1C S1C HS1C -59.667 20.000 1
DP5 var_7 C6C C5C C4C S4C 60.000 20.000 3
DP5 var_8 C5C C4C C3C C2C 60.000 20.000 3
DP5 var_9 C4C C3C O3C HO3C -174.729 20.000 1
DP5 var_10 C4C C3C C2C O2C 180.000 20.000 3
DP5 var_11 C3C C2C O2C HO2C 179.983 20.000 1
DP5 var_12 C5C C4C S4C C1B -159.094 20.000 1
DP5 var_13 C4C S4C C1B O5B -80.832 20.000 1
DP5 var_14 S4C C1B C2B C3B 180.000 20.000 3
DP5 var_15 S4C C1B O5B C5B 180.000 20.000 1
DP5 var_16 C1B O5B C5B C4B 60.000 20.000 1
DP5 var_17 O5B C5B C6B O6B 65.609 20.000 3
DP5 var_18 C5B C6B O6B HO6B -179.994 20.000 1
DP5 var_19 O5B C5B C4B S4B 180.000 20.000 3
DP5 var_20 C5B C4B C3B C2B 60.000 20.000 3
DP5 var_21 C4B C3B O3B HO3B 175.976 20.000 1
DP5 var_22 C4B C3B C2B O2B 180.000 20.000 3
DP5 var_23 C3B C2B O2B HO2B 179.934 20.000 1
DP5 var_24 C5B C4B S4B C1A -159.012 20.000 1
DP5 var_25 C4B S4B C1A O5A -79.895 20.000 1
DP5 var_26 S4B C1A C2A C3A 180.000 20.000 3
DP5 var_27 S4B C1A O5A C5A 180.000 20.000 1
DP5 var_28 C1A O5A C5A C4A 60.000 20.000 1
DP5 var_29 O5A C5A C6A O6A 66.806 20.000 3
DP5 var_30 C5A C6A O6A HO6A -179.985 20.000 1
DP5 var_31 O5A C5A C4A C3A -60.000 20.000 3
DP5 var_32 C5A C4A S4A HS4A 179.615 20.000 1
DP5 var_33 C5A C4A C3A C2A 60.000 20.000 3
DP5 var_34 C4A C3A O3A HO3A -179.196 20.000 1
DP5 var_35 C4A C3A C2A O2A 180.000 20.000 3
DP5 var_36 C3A C2A O2A HO2A 179.614 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
DP5 chir_01 C1A C2A O5A S4B negativ
DP5 chir_02 C2A C1A C3A O2A negativ
DP5 chir_03 C3A C2A C4A O3A positiv
DP5 chir_04 C4A C3A C5A S4A negativ
DP5 chir_05 C5A C4A C6A O5A negativ
DP5 chir_06 C1B C2B O5B S4C negativ
DP5 chir_07 C2B C1B C3B O2B negativ
DP5 chir_08 C3B C2B C4B O3B positiv
DP5 chir_09 C4B C3B C5B S4B negativ
DP5 chir_10 C5B C4B C6B O5B negativ
DP5 chir_11 C1C C2C S1C O5C positiv
DP5 chir_12 C2C C1C C3C O2C negativ
DP5 chir_13 C3C C2C C4C O3C positiv
DP5 chir_14 C4C C3C C5C S4C negativ
DP5 chir_15 C5C C4C C6C O5C negativ
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