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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
PYN PYN '3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN' non-polymer 67 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYN
#
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
PYN O1 O O 0.000 0.000 0.000 0.000
PYN C17 C C 0.000 -0.224 -0.707 0.957
PYN C18 C CH2 0.000 0.905 -1.125 1.866
PYN H181 H H 0.000 0.981 -2.214 1.874
PYN H182 H H 0.000 0.707 -0.767 2.878
PYN C19 C CH2 0.000 2.217 -0.524 1.358
PYN H191 H H 0.000 2.139 0.565 1.350
PYN H192 H H 0.000 2.412 -0.881 0.345
PYN N27 N NT 0.000 3.316 -0.932 2.243
PYN C28 C CH2 0.000 3.039 -0.335 3.567
PYN H281 H H 0.000 2.643 -1.072 4.267
PYN H282 H H 0.000 2.346 0.506 3.493
PYN C30 C CH2 0.000 4.414 0.170 4.069
PYN H301 H H 0.000 5.033 -0.622 4.497
PYN H302 H H 0.000 4.336 0.994 4.781
PYN C29 C CH2 0.000 5.061 0.680 2.754
PYN H291 H H 0.000 6.152 0.649 2.784
PYN H292 H H 0.000 4.733 1.688 2.490
PYN C26 C CH2 0.000 4.544 -0.323 1.701
PYN H262 H H 0.000 5.287 -1.102 1.517
PYN H261 H H 0.000 4.315 0.188 0.764
PYN N1 N NH1 0.000 -1.481 -1.121 1.211
PYN HN11 H H 0.000 -1.681 -1.640 2.053
PYN C11 C CR6 0.000 -2.506 -0.830 0.309
PYN C10 C CR16 0.000 -2.222 -0.799 -1.063
PYN H101 H H 0.000 -1.212 -1.000 -1.399
PYN C9 C CR16 0.000 -3.183 -0.522 -1.979
PYN H91 H H 0.000 -2.940 -0.504 -3.034
PYN C C CR66 0.000 -4.500 -0.259 -1.551
PYN C12 C CR16 0.000 -3.767 -0.583 0.786
PYN H121 H H 0.000 -3.962 -0.612 1.850
PYN C1 C CR66 0.000 -4.807 -0.289 -0.117
PYN N N NRD6 0.000 -6.038 -0.046 0.320
PYN C4 C CR66 0.000 -7.030 0.231 -0.521
PYN C5 C CR16 0.000 -8.329 0.491 -0.043
PYN H51 H H 0.000 -8.532 0.472 1.021
PYN C6 C CR6 0.000 -9.335 0.768 -0.932
PYN C7 C CR16 0.000 -9.101 0.812 -2.312
PYN H71 H H 0.000 -9.921 1.040 -2.981
PYN C8 C CR16 0.000 -7.870 0.575 -2.830
PYN H81 H H 0.000 -7.714 0.613 -3.901
PYN C3 C CR66 0.000 -6.795 0.278 -1.968
PYN C2 C CR16 0.000 -5.515 0.028 -2.467
PYN H21 H H 0.000 -5.316 0.057 -3.532
PYN N13 N NH1 0.000 -10.620 1.020 -0.449
PYN HN1 H H 0.000 -11.210 1.696 -0.912
PYN C14 C C 0.000 -11.073 0.360 0.636
PYN O14 O O 0.000 -10.402 -0.516 1.136
PYN C15 C CH2 0.000 -12.412 0.717 1.228
PYN H151 H H 0.000 -13.194 0.561 0.482
PYN H152 H H 0.000 -12.406 1.766 1.533
PYN C16 C CH2 0.000 -12.682 -0.168 2.446
PYN H161 H H 0.000 -11.899 -0.012 3.190
PYN H162 H H 0.000 -12.687 -1.216 2.139
PYN N22 N NT 0.000 -13.987 0.180 3.025
PYN C23 C CH2 0.000 -13.879 1.572 3.508
PYN H231 H H 0.000 -14.366 2.275 2.827
PYN H232 H H 0.000 -12.839 1.871 3.654
PYN C25 C CH2 0.000 -14.616 1.576 4.870
PYN H251 H H 0.000 -15.702 1.638 4.771
PYN H252 H H 0.000 -14.268 2.362 5.545
PYN C24 C CH2 0.000 -14.225 0.190 5.443
PYN H241 H H 0.000 -14.967 -0.198 6.144
PYN H242 H H 0.000 -13.243 0.196 5.920
PYN C21 C CH2 0.000 -14.185 -0.706 4.187
PYN H212 H H 0.000 -15.124 -1.251 4.075
PYN H211 H H 0.000 -13.358 -1.416 4.250
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
PYN O1 n/a C17 START
PYN C17 O1 N1 .
PYN C18 C17 C19 .
PYN H181 C18 . .
PYN H182 C18 . .
PYN C19 C18 N27 .
PYN H191 C19 . .
PYN H192 C19 . .
PYN N27 C19 C28 .
PYN C28 N27 C30 .
PYN H281 C28 . .
PYN H282 C28 . .
PYN C30 C28 C29 .
PYN H301 C30 . .
PYN H302 C30 . .
PYN C29 C30 C26 .
PYN H291 C29 . .
PYN H292 C29 . .
PYN C26 C29 H261 .
PYN H262 C26 . .
PYN H261 C26 . .
PYN N1 C17 C11 .
PYN HN11 N1 . .
PYN C11 N1 C12 .
PYN C10 C11 C9 .
PYN H101 C10 . .
PYN C9 C10 C .
PYN H91 C9 . .
PYN C C9 . .
PYN C12 C11 C1 .
PYN H121 C12 . .
PYN C1 C12 N .
PYN N C1 C4 .
PYN C4 N C5 .
PYN C5 C4 C6 .
PYN H51 C5 . .
PYN C6 C5 N13 .
PYN C7 C6 C8 .
PYN H71 C7 . .
PYN C8 C7 C3 .
PYN H81 C8 . .
PYN C3 C8 C2 .
PYN C2 C3 H21 .
PYN H21 C2 . .
PYN N13 C6 C14 .
PYN HN1 N13 . .
PYN C14 N13 C15 .
PYN O14 C14 . .
PYN C15 C14 C16 .
PYN H151 C15 . .
PYN H152 C15 . .
PYN C16 C15 N22 .
PYN H161 C16 . .
PYN H162 C16 . .
PYN N22 C16 C23 .
PYN C23 N22 C25 .
PYN H231 C23 . .
PYN H232 C23 . .
PYN C25 C23 C24 .
PYN H251 C25 . .
PYN H252 C25 . .
PYN C24 C25 C21 .
PYN H241 C24 . .
PYN H242 C24 . .
PYN C21 C24 H211 .
PYN H212 C21 . .
PYN H211 C21 . END
PYN C C1 . ADD
PYN C C2 . ADD
PYN C3 C4 . ADD
PYN C21 N22 . ADD
PYN C26 N27 . 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
PYN C C1 double 1.490 0.020
PYN C C2 single 1.390 0.020
PYN C C9 single 1.390 0.020
PYN C1 C12 single 1.390 0.020
PYN N C1 single 1.350 0.020
PYN C2 C3 double 1.390 0.020
PYN H21 C2 single 1.083 0.020
PYN C3 C4 single 1.490 0.020
PYN C3 C8 single 1.390 0.020
PYN C5 C4 single 1.390 0.020
PYN C4 N double 1.350 0.020
PYN C6 C5 double 1.390 0.020
PYN H51 C5 single 1.083 0.020
PYN C7 C6 single 1.390 0.020
PYN N13 C6 single 1.350 0.020
PYN C8 C7 double 1.390 0.020
PYN H71 C7 single 1.083 0.020
PYN H81 C8 single 1.083 0.020
PYN C9 C10 double 1.390 0.020
PYN H91 C9 single 1.083 0.020
PYN C10 C11 single 1.390 0.020
PYN H101 C10 single 1.083 0.020
PYN C12 C11 double 1.390 0.020
PYN C11 N1 single 1.350 0.020
PYN H121 C12 single 1.083 0.020
PYN C14 N13 single 1.330 0.020
PYN HN1 N13 single 1.010 0.020
PYN C15 C14 single 1.510 0.020
PYN O14 C14 double 1.220 0.020
PYN C16 C15 single 1.524 0.020
PYN H151 C15 single 1.092 0.020
PYN H152 C15 single 1.092 0.020
PYN N22 C16 single 1.469 0.020
PYN H161 C16 single 1.092 0.020
PYN H162 C16 single 1.092 0.020
PYN N1 C17 single 1.330 0.020
PYN HN11 N1 single 1.010 0.020
PYN C18 C17 single 1.510 0.020
PYN C17 O1 double 1.220 0.020
PYN C19 C18 single 1.524 0.020
PYN H181 C18 single 1.092 0.020
PYN H182 C18 single 1.092 0.020
PYN N27 C19 single 1.469 0.020
PYN H191 C19 single 1.092 0.020
PYN H192 C19 single 1.092 0.020
PYN C21 N22 single 1.469 0.020
PYN C21 C24 single 1.524 0.020
PYN H211 C21 single 1.092 0.020
PYN H212 C21 single 1.092 0.020
PYN C23 N22 single 1.469 0.020
PYN C25 C23 single 1.524 0.020
PYN H231 C23 single 1.092 0.020
PYN H232 C23 single 1.092 0.020
PYN C24 C25 single 1.524 0.020
PYN H241 C24 single 1.092 0.020
PYN H242 C24 single 1.092 0.020
PYN H251 C25 single 1.092 0.020
PYN H252 C25 single 1.092 0.020
PYN C26 N27 single 1.469 0.020
PYN C26 C29 single 1.524 0.020
PYN H261 C26 single 1.092 0.020
PYN H262 C26 single 1.092 0.020
PYN C28 N27 single 1.469 0.020
PYN C30 C28 single 1.524 0.020
PYN H281 C28 single 1.092 0.020
PYN H282 C28 single 1.092 0.020
PYN C29 C30 single 1.524 0.020
PYN H291 C29 single 1.092 0.020
PYN H292 C29 single 1.092 0.020
PYN H301 C30 single 1.092 0.020
PYN H302 C30 single 1.092 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
PYN O1 C17 C18 120.500 3.000
PYN O1 C17 N1 123.000 3.000
PYN C18 C17 N1 116.500 3.000
PYN C17 C18 H181 109.470 3.000
PYN C17 C18 H182 109.470 3.000
PYN C17 C18 C19 109.470 3.000
PYN H181 C18 H182 107.900 3.000
PYN H181 C18 C19 109.470 3.000
PYN H182 C18 C19 109.470 3.000
PYN C18 C19 H191 109.470 3.000
PYN C18 C19 H192 109.470 3.000
PYN C18 C19 N27 109.470 3.000
PYN H191 C19 H192 107.900 3.000
PYN H191 C19 N27 109.470 3.000
PYN H192 C19 N27 109.470 3.000
PYN C19 N27 C28 109.470 3.000
PYN C19 N27 C26 109.470 3.000
PYN C28 N27 C26 109.470 3.000
PYN N27 C28 H281 109.470 3.000
PYN N27 C28 H282 109.470 3.000
PYN N27 C28 C30 109.470 3.000
PYN H281 C28 H282 107.900 3.000
PYN H281 C28 C30 109.470 3.000
PYN H282 C28 C30 109.470 3.000
PYN C28 C30 H301 109.470 3.000
PYN C28 C30 H302 109.470 3.000
PYN C28 C30 C29 111.000 3.000
PYN H301 C30 H302 107.900 3.000
PYN H301 C30 C29 109.470 3.000
PYN H302 C30 C29 109.470 3.000
PYN C30 C29 H291 109.470 3.000
PYN C30 C29 H292 109.470 3.000
PYN C30 C29 C26 111.000 3.000
PYN H291 C29 H292 107.900 3.000
PYN H291 C29 C26 109.470 3.000
PYN H292 C29 C26 109.470 3.000
PYN C29 C26 H262 109.470 3.000
PYN C29 C26 H261 109.470 3.000
PYN C29 C26 N27 109.470 3.000
PYN H262 C26 H261 107.900 3.000
PYN H262 C26 N27 109.470 3.000
PYN H261 C26 N27 109.470 3.000
PYN C17 N1 HN11 120.000 3.000
PYN C17 N1 C11 120.000 3.000
PYN HN11 N1 C11 120.000 3.000
PYN N1 C11 C10 120.000 3.000
PYN N1 C11 C12 120.000 3.000
PYN C10 C11 C12 120.000 3.000
PYN C11 C10 H101 120.000 3.000
PYN C11 C10 C9 120.000 3.000
PYN H101 C10 C9 120.000 3.000
PYN C10 C9 H91 120.000 3.000
PYN C10 C9 C 120.000 3.000
PYN H91 C9 C 120.000 3.000
PYN C9 C C1 120.000 3.000
PYN C9 C C2 120.000 3.000
PYN C1 C C2 120.000 3.000
PYN C11 C12 H121 120.000 3.000
PYN C11 C12 C1 120.000 3.000
PYN H121 C12 C1 120.000 3.000
PYN C12 C1 N 120.000 3.000
PYN C12 C1 C 120.000 3.000
PYN N C1 C 120.000 3.000
PYN C1 N C4 120.000 3.000
PYN N C4 C5 120.000 3.000
PYN N C4 C3 120.000 3.000
PYN C5 C4 C3 120.000 3.000
PYN C4 C5 H51 120.000 3.000
PYN C4 C5 C6 120.000 3.000
PYN H51 C5 C6 120.000 3.000
PYN C5 C6 C7 120.000 3.000
PYN C5 C6 N13 120.000 3.000
PYN C7 C6 N13 120.000 3.000
PYN C6 C7 H71 120.000 3.000
PYN C6 C7 C8 120.000 3.000
PYN H71 C7 C8 120.000 3.000
PYN C7 C8 H81 120.000 3.000
PYN C7 C8 C3 120.000 3.000
PYN H81 C8 C3 120.000 3.000
PYN C8 C3 C2 120.000 3.000
PYN C8 C3 C4 120.000 3.000
PYN C2 C3 C4 120.000 3.000
PYN C3 C2 H21 120.000 3.000
PYN C3 C2 C 120.000 3.000
PYN H21 C2 C 120.000 3.000
PYN C6 N13 HN1 120.000 3.000
PYN C6 N13 C14 120.000 3.000
PYN HN1 N13 C14 120.000 3.000
PYN N13 C14 O14 123.000 3.000
PYN N13 C14 C15 116.500 3.000
PYN O14 C14 C15 120.500 3.000
PYN C14 C15 H151 109.470 3.000
PYN C14 C15 H152 109.470 3.000
PYN C14 C15 C16 109.470 3.000
PYN H151 C15 H152 107.900 3.000
PYN H151 C15 C16 109.470 3.000
PYN H152 C15 C16 109.470 3.000
PYN C15 C16 H161 109.470 3.000
PYN C15 C16 H162 109.470 3.000
PYN C15 C16 N22 109.470 3.000
PYN H161 C16 H162 107.900 3.000
PYN H161 C16 N22 109.470 3.000
PYN H162 C16 N22 109.470 3.000
PYN C16 N22 C23 109.470 3.000
PYN C16 N22 C21 109.470 3.000
PYN C23 N22 C21 109.470 3.000
PYN N22 C23 H231 109.470 3.000
PYN N22 C23 H232 109.470 3.000
PYN N22 C23 C25 109.470 3.000
PYN H231 C23 H232 107.900 3.000
PYN H231 C23 C25 109.470 3.000
PYN H232 C23 C25 109.470 3.000
PYN C23 C25 H251 109.470 3.000
PYN C23 C25 H252 109.470 3.000
PYN C23 C25 C24 111.000 3.000
PYN H251 C25 H252 107.900 3.000
PYN H251 C25 C24 109.470 3.000
PYN H252 C25 C24 109.470 3.000
PYN C25 C24 H241 109.470 3.000
PYN C25 C24 H242 109.470 3.000
PYN C25 C24 C21 111.000 3.000
PYN H241 C24 H242 107.900 3.000
PYN H241 C24 C21 109.470 3.000
PYN H242 C24 C21 109.470 3.000
PYN C24 C21 H212 109.470 3.000
PYN C24 C21 H211 109.470 3.000
PYN C24 C21 N22 109.470 3.000
PYN H212 C21 H211 107.900 3.000
PYN H212 C21 N22 109.470 3.000
PYN H211 C21 N22 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
PYN var_1 O1 C17 C18 C19 -0.019 20.000 3
PYN var_2 C17 C18 C19 N27 -179.974 20.000 3
PYN var_3 C18 C19 N27 C28 -64.079 20.000 1
PYN var_4 C19 N27 C28 C30 -150.000 20.000 1
PYN var_5 N27 C28 C30 C29 30.000 20.000 3
PYN var_6 C28 C30 C29 C26 -30.000 20.000 3
PYN var_7 C30 C29 C26 N27 30.000 20.000 3
PYN var_8 C29 C26 N27 C19 120.000 20.000 1
PYN CONST_1 O1 C17 N1 C11 0.000 0.000 0
PYN var_9 C17 N1 C11 C12 -145.658 20.000 1
PYN CONST_2 N1 C11 C10 C9 180.000 0.000 0
PYN CONST_3 C11 C10 C9 C 0.000 0.000 0
PYN CONST_4 C10 C9 C C1 0.000 0.000 0
PYN CONST_5 C9 C C1 C12 0.000 0.000 0
PYN CONST_6 C9 C C2 C3 180.000 0.000 0
PYN CONST_7 N1 C11 C12 C1 180.000 0.000 0
PYN CONST_8 C11 C12 C1 N 180.000 0.000 0
PYN CONST_9 C12 C1 N C4 180.000 0.000 0
PYN CONST_10 C1 N C4 C5 180.000 0.000 0
PYN CONST_11 N C4 C5 C6 180.000 0.000 0
PYN CONST_12 C4 C5 C6 N13 180.000 0.000 0
PYN CONST_13 C5 C6 C7 C8 0.000 0.000 0
PYN CONST_14 C6 C7 C8 C3 0.000 0.000 0
PYN CONST_15 C7 C8 C3 C2 180.000 0.000 0
PYN CONST_16 C8 C3 C4 N 180.000 0.000 0
PYN CONST_17 C8 C3 C2 C 180.000 0.000 0
PYN var_10 C5 C6 N13 C14 -35.208 20.000 1
PYN CONST_18 C6 N13 C14 C15 180.000 0.000 0
PYN var_11 N13 C14 C15 C16 -179.676 20.000 3
PYN var_12 C14 C15 C16 N22 179.947 20.000 3
PYN var_13 C15 C16 N22 C23 -64.085 20.000 1
PYN var_14 C16 N22 C23 C25 -150.000 20.000 1
PYN var_15 N22 C23 C25 C24 30.000 20.000 3
PYN var_16 C23 C25 C24 C21 -30.000 20.000 3
PYN var_17 C25 C24 C21 N22 30.000 20.000 3
PYN var_18 C24 C21 N22 C16 120.000 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
PYN chir_01 N22 C16 C21 C23 negativ
PYN chir_02 N27 C19 C26 C28 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
PYN plan-1 C 0.020
PYN plan-1 C1 0.020
PYN plan-1 C2 0.020
PYN plan-1 C9 0.020
PYN plan-1 N 0.020
PYN plan-1 C12 0.020
PYN plan-1 C3 0.020
PYN plan-1 H21 0.020
PYN plan-1 C4 0.020
PYN plan-1 C8 0.020
PYN plan-1 C5 0.020
PYN plan-1 C6 0.020
PYN plan-1 C7 0.020
PYN plan-1 H51 0.020
PYN plan-1 N13 0.020
PYN plan-1 H71 0.020
PYN plan-1 H81 0.020
PYN plan-1 C10 0.020
PYN plan-1 H91 0.020
PYN plan-1 C11 0.020
PYN plan-1 H101 0.020
PYN plan-1 N1 0.020
PYN plan-1 H121 0.020
PYN plan-1 HN1 0.020
PYN plan-1 HN11 0.020
PYN plan-2 N13 0.020
PYN plan-2 C6 0.020
PYN plan-2 C14 0.020
PYN plan-2 HN1 0.020
PYN plan-3 C14 0.020
PYN plan-3 N13 0.020
PYN plan-3 C15 0.020
PYN plan-3 O14 0.020
PYN plan-3 HN1 0.020
PYN plan-4 N1 0.020
PYN plan-4 C11 0.020
PYN plan-4 C17 0.020
PYN plan-4 HN11 0.020
PYN plan-5 C17 0.020
PYN plan-5 N1 0.020
PYN plan-5 C18 0.020
PYN plan-5 O1 0.020
PYN plan-5 HN11 0.020
# ------------------------------------------------------
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