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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
PPU PPU 'PUROMYCIN-5'-MONOPHOSPHATE ' non-polymer 66 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPU
#
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
PPU O O O 0.000 0.000 0.000 0.000
PPU C C C 0.000 -0.630 -1.016 0.203
PPU CA C CH1 0.000 0.075 -2.257 0.688
PPU HA H H 0.000 -0.455 -3.147 0.321
PPU CB C CH2 0.000 0.091 -2.267 2.218
PPU HB1 H H 0.000 -0.934 -2.260 2.593
PPU HB2 H H 0.000 0.617 -1.382 2.582
PPU CG C CR6 0.000 0.797 -3.507 2.704
PPU CD2 C CR16 0.000 0.078 -4.665 2.933
PPU HD2 H H 0.000 -0.993 -4.679 2.767
PPU CE2 C CR16 0.000 0.722 -5.805 3.373
PPU HE2 H H 0.000 0.159 -6.714 3.545
PPU CZ C CR6 0.000 2.092 -5.784 3.595
PPU OC O O2 0.000 2.728 -6.902 4.033
PPU CM C CH3 0.000 1.731 -7.916 4.175
PPU HM3 H H 0.000 1.001 -7.599 4.875
PPU HM2 H H 0.000 1.267 -8.090 3.238
PPU HM1 H H 0.000 2.182 -8.811 4.516
PPU CE1 C CR16 0.000 2.811 -4.621 3.364
PPU HE1 H H 0.000 3.880 -4.603 3.533
PPU CD1 C CR16 0.000 2.163 -3.485 2.918
PPU HD1 H H 0.000 2.724 -2.578 2.736
PPU N N NH2 0.000 1.454 -2.265 0.183
PPU HN2 H H 0.000 1.778 -3.021 -0.410
PPU HN1 H H 0.000 2.092 -1.515 0.423
PPU "N3'" N NH1 0.000 -1.962 -1.036 -0.008
PPU "HN'3" H H 0.000 -2.487 -1.882 0.161
PPU "C3'" C CH1 0.000 -2.646 0.168 -0.480
PPU "H3'" H H 0.000 -2.122 1.069 -0.133
PPU "C4'" C CH1 0.000 -4.115 0.179 -0.001
PPU "H4'" H H 0.000 -4.456 -0.846 0.205
PPU "C5'" C CH2 0.000 -4.271 1.050 1.247
PPU "H5''" H H 0.000 -3.913 2.060 1.031
PPU "H5'" H H 0.000 -3.684 0.624 2.063
PPU "O5'" O O2 0.000 -5.647 1.101 1.624
PPU P P P 0.000 -5.736 2.031 2.935
PPU OP2 O OP -0.666 -7.177 2.126 3.389
PPU OP1 O OP -0.666 -5.218 3.415 2.609
PPU OP3 O OP -0.666 -4.898 1.427 4.040
PPU "C2'" C CH1 0.000 -2.751 0.163 -2.021
PPU "H2'" H H 0.000 -2.281 1.063 -2.441
PPU "O2'" O OH1 0.000 -2.147 -1.014 -2.560
PPU "HO2'" H H 0.000 -2.222 -1.001 -3.524
PPU "C1'" C CH1 0.000 -4.271 0.169 -2.294
PPU "H1'" H H 0.000 -4.637 -0.856 -2.444
PPU "O4'" O O2 0.000 -4.857 0.743 -1.106
PPU N9 N NR5 0.000 -4.575 0.995 -3.466
PPU C4 C CR56 0.000 -4.625 0.568 -4.769
PPU C5 C CR56 0.000 -4.954 1.699 -5.535
PPU N7 N NRD5 0.000 -5.078 2.740 -4.676
PPU C8 C CR15 0.000 -4.856 2.328 -3.462
PPU H8 H H 0.000 -4.889 2.953 -2.578
PPU N3 N NRD6 0.000 -4.451 -0.599 -5.381
PPU C2 C CR16 0.000 -4.576 -0.695 -6.688
PPU H2 H H 0.000 -4.424 -1.660 -7.157
PPU N1 N NRD6 0.000 -4.879 0.340 -7.449
PPU C6 C CR6 0.000 -5.075 1.546 -6.926
PPU N6 N NT 0.000 -5.393 2.624 -7.732
PPU C10 C CH3 0.000 -6.761 3.025 -7.383
PPU H103 H H 0.000 -7.421 2.216 -7.558
PPU H102 H H 0.000 -6.799 3.295 -6.359
PPU H101 H H 0.000 -7.050 3.852 -7.978
PPU C9 C CH3 0.000 -5.439 2.121 -9.112
PPU H93 H H 0.000 -4.495 1.721 -9.373
PPU H92 H H 0.000 -6.177 1.365 -9.187
PPU H91 H H 0.000 -5.680 2.916 -9.769
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
PPU O n/a C START
PPU C O "N3'" .
PPU CA C N .
PPU HA CA . .
PPU CB CA CG .
PPU HB1 CB . .
PPU HB2 CB . .
PPU CG CB CD2 .
PPU CD2 CG CE2 .
PPU HD2 CD2 . .
PPU CE2 CD2 CZ .
PPU HE2 CE2 . .
PPU CZ CE2 CE1 .
PPU OC CZ CM .
PPU CM OC HM1 .
PPU HM3 CM . .
PPU HM2 CM . .
PPU HM1 CM . .
PPU CE1 CZ CD1 .
PPU HE1 CE1 . .
PPU CD1 CE1 HD1 .
PPU HD1 CD1 . .
PPU N CA HN1 .
PPU HN2 N . .
PPU HN1 N . .
PPU "N3'" C "C3'" .
PPU "HN'3" "N3'" . .
PPU "C3'" "N3'" "C2'" .
PPU "H3'" "C3'" . .
PPU "C4'" "C3'" "C5'" .
PPU "H4'" "C4'" . .
PPU "C5'" "C4'" "O5'" .
PPU "H5''" "C5'" . .
PPU "H5'" "C5'" . .
PPU "O5'" "C5'" P .
PPU P "O5'" OP3 .
PPU OP2 P . .
PPU OP1 P . .
PPU OP3 P . .
PPU "C2'" "C3'" "C1'" .
PPU "H2'" "C2'" . .
PPU "O2'" "C2'" "HO2'" .
PPU "HO2'" "O2'" . .
PPU "C1'" "C2'" N9 .
PPU "H1'" "C1'" . .
PPU "O4'" "C1'" . .
PPU N9 "C1'" C4 .
PPU C4 N9 N3 .
PPU C5 C4 N7 .
PPU N7 C5 C8 .
PPU C8 N7 H8 .
PPU H8 C8 . .
PPU N3 C4 C2 .
PPU C2 N3 N1 .
PPU H2 C2 . .
PPU N1 C2 C6 .
PPU C6 N1 N6 .
PPU N6 C6 C9 .
PPU C10 N6 H101 .
PPU H103 C10 . .
PPU H102 C10 . .
PPU H101 C10 . .
PPU C9 N6 H91 .
PPU H93 C9 . .
PPU H92 C9 . .
PPU H91 C9 . END
PPU CG CD1 . ADD
PPU "C4'" "O4'" . ADD
PPU N9 C8 . ADD
PPU C5 C6 . 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
PPU OP1 P deloc 1.510 0.020
PPU OP2 P deloc 1.510 0.020
PPU OP3 P deloc 1.510 0.020
PPU P "O5'" single 1.610 0.020
PPU N CA single 1.450 0.020
PPU HN1 N single 1.010 0.020
PPU HN2 N single 1.010 0.020
PPU CA C single 1.500 0.020
PPU CB CA single 1.524 0.020
PPU HA CA single 1.099 0.020
PPU C O double 1.220 0.020
PPU "N3'" C single 1.330 0.020
PPU CG CB single 1.511 0.020
PPU HB1 CB single 1.092 0.020
PPU HB2 CB single 1.092 0.020
PPU CG CD1 double 1.390 0.020
PPU CD2 CG single 1.390 0.020
PPU CD1 CE1 single 1.390 0.020
PPU HD1 CD1 single 1.083 0.020
PPU CE2 CD2 double 1.390 0.020
PPU HD2 CD2 single 1.083 0.020
PPU CE1 CZ double 1.390 0.020
PPU HE1 CE1 single 1.083 0.020
PPU CZ CE2 single 1.390 0.020
PPU HE2 CE2 single 1.083 0.020
PPU OC CZ single 1.370 0.020
PPU CM OC single 1.426 0.020
PPU HM1 CM single 1.059 0.020
PPU HM2 CM single 1.059 0.020
PPU HM3 CM single 1.059 0.020
PPU "O5'" "C5'" single 1.426 0.020
PPU "C5'" "C4'" single 1.524 0.020
PPU "H5'" "C5'" single 1.092 0.020
PPU "H5''" "C5'" single 1.092 0.020
PPU "C4'" "O4'" single 1.426 0.020
PPU "C4'" "C3'" single 1.524 0.020
PPU "H4'" "C4'" single 1.099 0.020
PPU "O4'" "C1'" single 1.426 0.020
PPU "C3'" "N3'" single 1.450 0.020
PPU "C2'" "C3'" single 1.524 0.020
PPU "H3'" "C3'" single 1.099 0.020
PPU "HN'3" "N3'" single 1.010 0.020
PPU "O2'" "C2'" single 1.432 0.020
PPU "C1'" "C2'" single 1.524 0.020
PPU "H2'" "C2'" single 1.099 0.020
PPU "HO2'" "O2'" single 0.967 0.020
PPU N9 "C1'" single 1.485 0.020
PPU "H1'" "C1'" single 1.099 0.020
PPU N9 C8 single 1.337 0.020
PPU C4 N9 single 1.337 0.020
PPU C8 N7 double 1.350 0.020
PPU H8 C8 single 1.083 0.020
PPU N7 C5 single 1.350 0.020
PPU C5 C6 double 1.490 0.020
PPU C5 C4 single 1.490 0.020
PPU N6 C6 single 1.405 0.020
PPU C6 N1 single 1.350 0.020
PPU C9 N6 single 1.469 0.020
PPU C10 N6 single 1.469 0.020
PPU H91 C9 single 1.059 0.020
PPU H92 C9 single 1.059 0.020
PPU H93 C9 single 1.059 0.020
PPU H101 C10 single 1.059 0.020
PPU H102 C10 single 1.059 0.020
PPU H103 C10 single 1.059 0.020
PPU N1 C2 double 1.337 0.020
PPU C2 N3 single 1.337 0.020
PPU H2 C2 single 1.083 0.020
PPU N3 C4 double 1.355 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
PPU O C CA 120.500 3.000
PPU O C "N3'" 123.000 3.000
PPU CA C "N3'" 116.500 3.000
PPU C CA HA 108.810 3.000
PPU C CA CB 109.470 3.000
PPU C CA N 109.470 3.000
PPU HA CA CB 108.340 3.000
PPU HA CA N 109.470 3.000
PPU CB CA N 109.470 3.000
PPU CA CB HB1 109.470 3.000
PPU CA CB HB2 109.470 3.000
PPU CA CB CG 109.470 3.000
PPU HB1 CB HB2 107.900 3.000
PPU HB1 CB CG 109.470 3.000
PPU HB2 CB CG 109.470 3.000
PPU CB CG CD2 120.000 3.000
PPU CB CG CD1 120.000 3.000
PPU CD2 CG CD1 120.000 3.000
PPU CG CD2 HD2 120.000 3.000
PPU CG CD2 CE2 120.000 3.000
PPU HD2 CD2 CE2 120.000 3.000
PPU CD2 CE2 HE2 120.000 3.000
PPU CD2 CE2 CZ 120.000 3.000
PPU HE2 CE2 CZ 120.000 3.000
PPU CE2 CZ OC 120.000 3.000
PPU CE2 CZ CE1 120.000 3.000
PPU OC CZ CE1 120.000 3.000
PPU CZ OC CM 120.000 3.000
PPU OC CM HM3 109.470 3.000
PPU OC CM HM2 109.470 3.000
PPU OC CM HM1 109.470 3.000
PPU HM3 CM HM2 109.470 3.000
PPU HM3 CM HM1 109.470 3.000
PPU HM2 CM HM1 109.470 3.000
PPU CZ CE1 HE1 120.000 3.000
PPU CZ CE1 CD1 120.000 3.000
PPU HE1 CE1 CD1 120.000 3.000
PPU CE1 CD1 HD1 120.000 3.000
PPU CE1 CD1 CG 120.000 3.000
PPU HD1 CD1 CG 120.000 3.000
PPU CA N HN2 120.000 3.000
PPU CA N HN1 120.000 3.000
PPU HN2 N HN1 120.000 3.000
PPU C "N3'" "HN'3" 120.000 3.000
PPU C "N3'" "C3'" 121.500 3.000
PPU "HN'3" "N3'" "C3'" 118.500 3.000
PPU "N3'" "C3'" "H3'" 108.550 3.000
PPU "N3'" "C3'" "C4'" 110.000 3.000
PPU "N3'" "C3'" "C2'" 110.000 3.000
PPU "H3'" "C3'" "C4'" 108.340 3.000
PPU "H3'" "C3'" "C2'" 108.340 3.000
PPU "C4'" "C3'" "C2'" 111.000 3.000
PPU "C3'" "C4'" "H4'" 108.340 3.000
PPU "C3'" "C4'" "C5'" 111.000 3.000
PPU "C3'" "C4'" "O4'" 109.470 3.000
PPU "H4'" "C4'" "C5'" 108.340 3.000
PPU "H4'" "C4'" "O4'" 109.470 3.000
PPU "C5'" "C4'" "O4'" 109.470 3.000
PPU "C4'" "C5'" "H5''" 109.470 3.000
PPU "C4'" "C5'" "H5'" 109.470 3.000
PPU "C4'" "C5'" "O5'" 109.470 3.000
PPU "H5''" "C5'" "H5'" 107.900 3.000
PPU "H5''" "C5'" "O5'" 109.470 3.000
PPU "H5'" "C5'" "O5'" 109.470 3.000
PPU "C5'" "O5'" P 120.500 3.000
PPU "O5'" P OP2 108.200 3.000
PPU "O5'" P OP1 108.200 3.000
PPU "O5'" P OP3 108.200 3.000
PPU OP2 P OP1 119.900 3.000
PPU OP2 P OP3 119.900 3.000
PPU OP1 P OP3 119.900 3.000
PPU "C3'" "C2'" "H2'" 108.340 3.000
PPU "C3'" "C2'" "O2'" 109.470 3.000
PPU "C3'" "C2'" "C1'" 111.000 3.000
PPU "H2'" "C2'" "O2'" 109.470 3.000
PPU "H2'" "C2'" "C1'" 108.340 3.000
PPU "O2'" "C2'" "C1'" 109.470 3.000
PPU "C2'" "O2'" "HO2'" 109.470 3.000
PPU "C2'" "C1'" "H1'" 108.340 3.000
PPU "C2'" "C1'" "O4'" 109.470 3.000
PPU "C2'" "C1'" N9 109.470 3.000
PPU "H1'" "C1'" "O4'" 109.470 3.000
PPU "H1'" "C1'" N9 109.470 3.000
PPU "O4'" "C1'" N9 109.470 3.000
PPU "C1'" "O4'" "C4'" 111.800 3.000
PPU "C1'" N9 C4 126.000 3.000
PPU "C1'" N9 C8 126.000 3.000
PPU C4 N9 C8 108.000 3.000
PPU N9 C4 C5 108.000 3.000
PPU N9 C4 N3 132.000 3.000
PPU C5 C4 N3 120.000 3.000
PPU C4 C5 N7 108.000 3.000
PPU C4 C5 C6 120.000 3.000
PPU N7 C5 C6 132.000 3.000
PPU C5 N7 C8 108.000 3.000
PPU N7 C8 H8 126.000 3.000
PPU N7 C8 N9 108.000 3.000
PPU H8 C8 N9 126.000 3.000
PPU C4 N3 C2 120.000 3.000
PPU N3 C2 H2 120.000 3.000
PPU N3 C2 N1 120.000 3.000
PPU H2 C2 N1 120.000 3.000
PPU C2 N1 C6 120.000 3.000
PPU N1 C6 N6 120.000 3.000
PPU N1 C6 C5 120.000 3.000
PPU N6 C6 C5 120.000 3.000
PPU C6 N6 C10 109.500 3.000
PPU C6 N6 C9 109.500 3.000
PPU C10 N6 C9 109.470 3.000
PPU N6 C10 H103 109.470 3.000
PPU N6 C10 H102 109.470 3.000
PPU N6 C10 H101 109.470 3.000
PPU H103 C10 H102 109.470 3.000
PPU H103 C10 H101 109.470 3.000
PPU H102 C10 H101 109.470 3.000
PPU N6 C9 H93 109.470 3.000
PPU N6 C9 H92 109.470 3.000
PPU N6 C9 H91 109.470 3.000
PPU H93 C9 H92 109.470 3.000
PPU H93 C9 H91 109.470 3.000
PPU H92 C9 H91 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
PPU var_1 O C CA N -29.962 20.000 3
PPU var_2 C CA CB CG -179.961 20.000 3
PPU var_3 CA CB CG CD2 -89.979 20.000 2
PPU CONST_1 CB CG CD1 CE1 180.000 0.000 0
PPU CONST_2 CB CG CD2 CE2 180.000 0.000 0
PPU CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PPU CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PPU var_4 CE2 CZ OC CM -0.253 20.000 1
PPU var_5 CZ OC CM HM1 -179.992 20.000 1
PPU CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PPU CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
PPU var_6 C CA N HN1 60.003 20.000 1
PPU CONST_7 O C "N3'" "C3'" 0.000 0.000 0
PPU var_7 C "N3'" "C3'" "C2'" 93.293 20.000 3
PPU var_8 "N3'" "C3'" "C4'" "C5'" 90.000 20.000 3
PPU var_9 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
PPU var_10 "C3'" "C4'" "C5'" "O5'" 176.833 20.000 3
PPU var_11 "C4'" "C5'" "O5'" P -179.954 20.000 1
PPU var_12 "C5'" "O5'" P OP3 -59.984 20.000 1
PPU var_13 "N3'" "C3'" "C2'" "C1'" 120.000 20.000 3
PPU var_14 "C3'" "C2'" "O2'" "HO2'" 179.984 20.000 1
PPU var_15 "C3'" "C2'" "C1'" N9 150.000 20.000 3
PPU var_16 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
PPU var_17 "C2'" "C1'" N9 C4 89.749 20.000 1
PPU CONST_8 "C1'" N9 C8 N7 180.000 0.000 0
PPU CONST_9 "C1'" N9 C4 N3 0.000 0.000 0
PPU CONST_10 N9 C4 C5 N7 0.000 0.000 0
PPU CONST_11 C4 C5 C6 N1 0.000 0.000 0
PPU CONST_12 C4 C5 N7 C8 0.000 0.000 0
PPU CONST_13 C5 N7 C8 N9 0.000 0.000 0
PPU CONST_14 N9 C4 N3 C2 180.000 0.000 0
PPU CONST_15 C4 N3 C2 N1 0.000 0.000 0
PPU CONST_16 N3 C2 N1 C6 0.000 0.000 0
PPU CONST_17 C2 N1 C6 N6 180.000 0.000 0
PPU var_18 N1 C6 N6 C9 -0.090 20.000 1
PPU var_19 C6 N6 C10 H101 179.975 20.000 1
PPU var_20 C6 N6 C9 H91 -179.978 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
PPU chir_01 CA N C CB positiv
PPU chir_02 "C4'" "C5'" "O4'" "C3'" negativ
PPU chir_03 "C3'" "C4'" "N3'" "C2'" negativ
PPU chir_04 "C2'" "C3'" "O2'" "C1'" negativ
PPU chir_05 "C1'" "O4'" "C2'" N9 positiv
PPU chir_06 N6 C6 C9 C10 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
PPU plan-1 N 0.020
PPU plan-1 CA 0.020
PPU plan-1 HN1 0.020
PPU plan-1 HN2 0.020
PPU plan-2 C 0.020
PPU plan-2 CA 0.020
PPU plan-2 O 0.020
PPU plan-2 "N3'" 0.020
PPU plan-2 "HN'3" 0.020
PPU plan-3 CG 0.020
PPU plan-3 CB 0.020
PPU plan-3 CD1 0.020
PPU plan-3 CD2 0.020
PPU plan-3 CE1 0.020
PPU plan-3 CE2 0.020
PPU plan-3 CZ 0.020
PPU plan-3 HD1 0.020
PPU plan-3 HD2 0.020
PPU plan-3 HE1 0.020
PPU plan-3 HE2 0.020
PPU plan-3 OC 0.020
PPU plan-4 "N3'" 0.020
PPU plan-4 C 0.020
PPU plan-4 "C3'" 0.020
PPU plan-4 "HN'3" 0.020
PPU plan-5 N9 0.020
PPU plan-5 "C1'" 0.020
PPU plan-5 C8 0.020
PPU plan-5 C4 0.020
PPU plan-5 N7 0.020
PPU plan-5 H8 0.020
PPU plan-5 C5 0.020
PPU plan-5 C6 0.020
PPU plan-5 N1 0.020
PPU plan-5 C2 0.020
PPU plan-5 N3 0.020
PPU plan-5 N6 0.020
PPU plan-5 H2 0.020
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