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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
32P 32P '"3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOET' non-polymer 74 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_32P
#
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
32P F1 F F 0.000 0.000 0.000 0.000
32P C28 C CR6 0.000 -1.103 -0.633 -0.455
32P C29 C CR16 0.000 -1.214 -0.954 -1.797
32P H29 H H 0.000 -0.415 -0.698 -2.483
32P C24 C CR16 0.000 -2.344 -1.600 -2.262
32P H24 H H 0.000 -2.430 -1.853 -3.312
32P C27 C CR16 0.000 -2.125 -0.959 0.420
32P H27 H H 0.000 -2.038 -0.711 1.471
32P C26 C CR16 0.000 -3.257 -1.600 -0.048
32P H26 H H 0.000 -4.060 -1.848 0.635
32P C25 C CR6 0.000 -3.363 -1.924 -1.388
32P C17 C CH1 0.000 -4.595 -2.629 -1.895
32P H17 H H 0.000 -4.777 -2.341 -2.940
32P C18 C CH3 0.000 -4.387 -4.143 -1.813
32P H183 H H 0.000 -5.252 -4.639 -2.170
32P H182 H H 0.000 -3.553 -4.419 -2.406
32P H181 H H 0.000 -4.211 -4.423 -0.807
32P N2 N NH1 0.000 -5.748 -2.250 -1.075
32P HN2 H H 0.000 -5.619 -2.009 -0.103
32P C14 C C 0.000 -6.981 -2.222 -1.618
32P O6 O O 0.000 -7.136 -2.511 -2.788
32P C12 C CR6 0.000 -8.145 -1.839 -0.791
32P C13 C CR16 0.000 -9.421 -1.804 -1.351
32P H13 H H 0.000 -9.561 -2.055 -2.395
32P C8 C CR6 0.000 -10.509 -1.448 -0.572
32P O1 O O2 0.000 -11.753 -1.418 -1.116
32P S1 S ST 0.000 -11.960 -0.014 -1.664
32P O2 O OS 0.000 -13.373 0.135 -1.626
32P O3 O OS 0.000 -11.096 0.770 -0.854
32P C7 C CH2 0.000 -11.348 -0.140 -3.366
32P H71 H H 0.000 -11.929 -0.892 -3.906
32P H72 H H 0.000 -10.297 -0.435 -3.353
32P C5 C CR6 0.000 -11.489 1.194 -4.052
32P C4 C CR16 0.000 -10.458 2.112 -3.994
32P H4 H H 0.000 -9.548 1.872 -3.457
32P C3 C CR16 0.000 -10.586 3.337 -4.622
32P H3 H H 0.000 -9.778 4.057 -4.577
32P C2 C CR16 0.000 -11.747 3.643 -5.308
32P H2 H H 0.000 -11.848 4.602 -5.800
32P C6 C CR16 0.000 -12.648 1.498 -4.741
32P H6 H H 0.000 -13.454 0.776 -4.791
32P C1 C CR16 0.000 -12.779 2.725 -5.366
32P H1 H H 0.000 -13.690 2.966 -5.901
32P C11 C CR16 0.000 -7.969 -1.506 0.554
32P H11 H H 0.000 -6.979 -1.529 0.993
32P C10 C CR6 0.000 -9.060 -1.148 1.324
32P C9 C CR16 0.000 -10.328 -1.118 0.764
32P H9 H H 0.000 -11.180 -0.837 1.370
32P O4 O O2 0.000 -8.891 -0.823 2.633
32P C15 C CH2 0.000 -10.183 -0.503 3.151
32P H151 H H 0.000 -10.840 -1.369 3.047
32P H152 H H 0.000 -10.600 0.338 2.593
32P C16 C C 0.000 -10.063 -0.133 4.607
32P O5 O O 0.000 -8.978 -0.141 5.147
32P N1 N NH1 0.000 -11.162 0.208 5.308
32P HN1 H H 0.000 -12.066 0.215 4.858
32P C22 C CH2 0.000 -11.046 0.568 6.723
32P H221 H H 0.000 -10.387 1.433 6.825
32P H222 H H 0.000 -10.627 -0.274 7.279
32P C21 C CH2 0.000 -12.430 0.909 7.278
32P H211 H H 0.000 -13.087 0.043 7.175
32P H212 H H 0.000 -12.848 1.750 6.720
32P C20 C CH2 0.000 -12.308 1.286 8.756
32P H201 H H 0.000 -11.650 2.152 8.857
32P H202 H H 0.000 -11.889 0.445 9.312
32P C19 C CH2 0.000 -13.692 1.628 9.312
32P H191 H H 0.000 -14.349 0.761 9.208
32P H192 H H 0.000 -14.110 2.469 8.754
32P C23 C CH2 0.000 -13.570 2.004 10.790
32P H231 H H 0.000 -12.912 2.869 10.891
32P H232 H H 0.000 -13.152 1.162 11.345
32P N3 N NH2 0.000 -14.900 2.333 11.322
32P HN32 H H 0.000 -15.716 2.288 10.724
32P HN31 H H 0.000 -15.009 2.606 12.292
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
32P F1 n/a C28 START
32P C28 F1 C27 .
32P C29 C28 C24 .
32P H29 C29 . .
32P C24 C29 H24 .
32P H24 C24 . .
32P C27 C28 C26 .
32P H27 C27 . .
32P C26 C27 C25 .
32P H26 C26 . .
32P C25 C26 C17 .
32P C17 C25 N2 .
32P H17 C17 . .
32P C18 C17 H181 .
32P H183 C18 . .
32P H182 C18 . .
32P H181 C18 . .
32P N2 C17 C14 .
32P HN2 N2 . .
32P C14 N2 C12 .
32P O6 C14 . .
32P C12 C14 C11 .
32P C13 C12 C8 .
32P H13 C13 . .
32P C8 C13 O1 .
32P O1 C8 S1 .
32P S1 O1 C7 .
32P O2 S1 . .
32P O3 S1 . .
32P C7 S1 C5 .
32P H71 C7 . .
32P H72 C7 . .
32P C5 C7 C6 .
32P C4 C5 C3 .
32P H4 C4 . .
32P C3 C4 C2 .
32P H3 C3 . .
32P C2 C3 H2 .
32P H2 C2 . .
32P C6 C5 C1 .
32P H6 C6 . .
32P C1 C6 H1 .
32P H1 C1 . .
32P C11 C12 C10 .
32P H11 C11 . .
32P C10 C11 O4 .
32P C9 C10 H9 .
32P H9 C9 . .
32P O4 C10 C15 .
32P C15 O4 C16 .
32P H151 C15 . .
32P H152 C15 . .
32P C16 C15 N1 .
32P O5 C16 . .
32P N1 C16 C22 .
32P HN1 N1 . .
32P C22 N1 C21 .
32P H221 C22 . .
32P H222 C22 . .
32P C21 C22 C20 .
32P H211 C21 . .
32P H212 C21 . .
32P C20 C21 C19 .
32P H201 C20 . .
32P H202 C20 . .
32P C19 C20 C23 .
32P H191 C19 . .
32P H192 C19 . .
32P C23 C19 N3 .
32P H231 C23 . .
32P H232 C23 . .
32P N3 C23 HN31 .
32P HN32 N3 . .
32P HN31 N3 . END
32P C1 C2 . ADD
32P C8 C9 . ADD
32P C24 C25 . 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
32P C1 C2 double 1.390 0.020
32P C1 C6 single 1.390 0.020
32P H1 C1 single 1.083 0.020
32P C2 C3 single 1.390 0.020
32P H2 C2 single 1.083 0.020
32P C3 C4 double 1.390 0.020
32P H3 C3 single 1.083 0.020
32P C4 C5 single 1.390 0.020
32P H4 C4 single 1.083 0.020
32P C6 C5 double 1.390 0.020
32P C5 C7 single 1.511 0.020
32P H6 C6 single 1.083 0.020
32P S1 O1 single 1.535 0.020
32P O2 S1 double 1.436 0.020
32P O3 S1 double 1.436 0.020
32P C7 S1 single 1.662 0.020
32P O1 C8 single 1.370 0.020
32P H71 C7 single 1.092 0.020
32P H72 C7 single 1.092 0.020
32P C8 C9 single 1.390 0.020
32P C8 C13 double 1.390 0.020
32P C9 C10 double 1.390 0.020
32P H9 C9 single 1.083 0.020
32P C10 C11 single 1.390 0.020
32P O4 C10 single 1.370 0.020
32P C11 C12 double 1.390 0.020
32P H11 C11 single 1.083 0.020
32P C13 C12 single 1.390 0.020
32P C12 C14 single 1.500 0.020
32P H13 C13 single 1.083 0.020
32P C15 O4 single 1.426 0.020
32P C14 N2 single 1.330 0.020
32P O6 C14 double 1.220 0.020
32P C16 C15 single 1.510 0.020
32P H151 C15 single 1.092 0.020
32P H152 C15 single 1.092 0.020
32P N1 C16 single 1.330 0.020
32P O5 C16 double 1.220 0.020
32P C22 N1 single 1.450 0.020
32P HN1 N1 single 1.010 0.020
32P N2 C17 single 1.450 0.020
32P HN2 N2 single 1.010 0.020
32P C18 C17 single 1.524 0.020
32P C17 C25 single 1.480 0.020
32P H17 C17 single 1.099 0.020
32P H181 C18 single 1.059 0.020
32P H182 C18 single 1.059 0.020
32P H183 C18 single 1.059 0.020
32P C19 C20 single 1.524 0.020
32P C23 C19 single 1.524 0.020
32P H191 C19 single 1.092 0.020
32P H192 C19 single 1.092 0.020
32P C20 C21 single 1.524 0.020
32P H201 C20 single 1.092 0.020
32P H202 C20 single 1.092 0.020
32P C21 C22 single 1.524 0.020
32P H211 C21 single 1.092 0.020
32P H212 C21 single 1.092 0.020
32P H221 C22 single 1.092 0.020
32P H222 C22 single 1.092 0.020
32P N3 C23 single 1.450 0.020
32P HN31 N3 single 1.010 0.020
32P HN32 N3 single 1.010 0.020
32P H231 C23 single 1.092 0.020
32P H232 C23 single 1.092 0.020
32P C24 C25 double 1.390 0.020
32P C24 C29 single 1.390 0.020
32P H24 C24 single 1.083 0.020
32P C25 C26 single 1.390 0.020
32P C26 C27 double 1.390 0.020
32P H26 C26 single 1.083 0.020
32P C27 C28 single 1.390 0.020
32P H27 C27 single 1.083 0.020
32P C29 C28 double 1.390 0.020
32P C28 F1 single 1.345 0.020
32P H29 C29 single 1.083 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
32P F1 C28 C29 120.000 3.000
32P F1 C28 C27 120.000 3.000
32P C29 C28 C27 120.000 3.000
32P C28 C29 H29 120.000 3.000
32P C28 C29 C24 120.000 3.000
32P H29 C29 C24 120.000 3.000
32P C29 C24 H24 120.000 3.000
32P C29 C24 C25 120.000 3.000
32P H24 C24 C25 120.000 3.000
32P C28 C27 H27 120.000 3.000
32P C28 C27 C26 120.000 3.000
32P H27 C27 C26 120.000 3.000
32P C27 C26 H26 120.000 3.000
32P C27 C26 C25 120.000 3.000
32P H26 C26 C25 120.000 3.000
32P C26 C25 C17 120.000 3.000
32P C26 C25 C24 120.000 3.000
32P C17 C25 C24 120.000 3.000
32P C25 C17 H17 109.470 3.000
32P C25 C17 C18 109.470 3.000
32P C25 C17 N2 109.470 3.000
32P H17 C17 C18 108.340 3.000
32P H17 C17 N2 108.550 3.000
32P C18 C17 N2 110.000 3.000
32P C17 C18 H183 109.470 3.000
32P C17 C18 H182 109.470 3.000
32P C17 C18 H181 109.470 3.000
32P H183 C18 H182 109.470 3.000
32P H183 C18 H181 109.470 3.000
32P H182 C18 H181 109.470 3.000
32P C17 N2 HN2 118.500 3.000
32P C17 N2 C14 121.500 3.000
32P HN2 N2 C14 120.000 3.000
32P N2 C14 O6 123.000 3.000
32P N2 C14 C12 120.000 3.000
32P O6 C14 C12 120.500 3.000
32P C14 C12 C13 120.000 3.000
32P C14 C12 C11 120.000 3.000
32P C13 C12 C11 120.000 3.000
32P C12 C13 H13 120.000 3.000
32P C12 C13 C8 120.000 3.000
32P H13 C13 C8 120.000 3.000
32P C13 C8 O1 120.000 3.000
32P C13 C8 C9 120.000 3.000
32P O1 C8 C9 120.000 3.000
32P C8 O1 S1 120.000 3.000
32P O1 S1 O2 109.500 3.000
32P O1 S1 O3 109.500 3.000
32P O1 S1 C7 109.500 3.000
32P O2 S1 O3 109.500 3.000
32P O2 S1 C7 109.500 3.000
32P O3 S1 C7 109.500 3.000
32P S1 C7 H71 109.500 3.000
32P S1 C7 H72 109.500 3.000
32P S1 C7 C5 109.500 3.000
32P H71 C7 H72 107.900 3.000
32P H71 C7 C5 109.470 3.000
32P H72 C7 C5 109.470 3.000
32P C7 C5 C4 120.000 3.000
32P C7 C5 C6 120.000 3.000
32P C4 C5 C6 120.000 3.000
32P C5 C4 H4 120.000 3.000
32P C5 C4 C3 120.000 3.000
32P H4 C4 C3 120.000 3.000
32P C4 C3 H3 120.000 3.000
32P C4 C3 C2 120.000 3.000
32P H3 C3 C2 120.000 3.000
32P C3 C2 H2 120.000 3.000
32P C3 C2 C1 120.000 3.000
32P H2 C2 C1 120.000 3.000
32P C5 C6 H6 120.000 3.000
32P C5 C6 C1 120.000 3.000
32P H6 C6 C1 120.000 3.000
32P C6 C1 H1 120.000 3.000
32P C6 C1 C2 120.000 3.000
32P H1 C1 C2 120.000 3.000
32P C12 C11 H11 120.000 3.000
32P C12 C11 C10 120.000 3.000
32P H11 C11 C10 120.000 3.000
32P C11 C10 C9 120.000 3.000
32P C11 C10 O4 120.000 3.000
32P C9 C10 O4 120.000 3.000
32P C10 C9 H9 120.000 3.000
32P C10 C9 C8 120.000 3.000
32P H9 C9 C8 120.000 3.000
32P C10 O4 C15 120.000 3.000
32P O4 C15 H151 109.470 3.000
32P O4 C15 H152 109.470 3.000
32P O4 C15 C16 109.470 3.000
32P H151 C15 H152 107.900 3.000
32P H151 C15 C16 109.470 3.000
32P H152 C15 C16 109.470 3.000
32P C15 C16 O5 120.500 3.000
32P C15 C16 N1 116.500 3.000
32P O5 C16 N1 123.000 3.000
32P C16 N1 HN1 120.000 3.000
32P C16 N1 C22 121.500 3.000
32P HN1 N1 C22 118.500 3.000
32P N1 C22 H221 109.470 3.000
32P N1 C22 H222 109.470 3.000
32P N1 C22 C21 112.000 3.000
32P H221 C22 H222 107.900 3.000
32P H221 C22 C21 109.470 3.000
32P H222 C22 C21 109.470 3.000
32P C22 C21 H211 109.470 3.000
32P C22 C21 H212 109.470 3.000
32P C22 C21 C20 111.000 3.000
32P H211 C21 H212 107.900 3.000
32P H211 C21 C20 109.470 3.000
32P H212 C21 C20 109.470 3.000
32P C21 C20 H201 109.470 3.000
32P C21 C20 H202 109.470 3.000
32P C21 C20 C19 111.000 3.000
32P H201 C20 H202 107.900 3.000
32P H201 C20 C19 109.470 3.000
32P H202 C20 C19 109.470 3.000
32P C20 C19 H191 109.470 3.000
32P C20 C19 H192 109.470 3.000
32P C20 C19 C23 111.000 3.000
32P H191 C19 H192 107.900 3.000
32P H191 C19 C23 109.470 3.000
32P H192 C19 C23 109.470 3.000
32P C19 C23 H231 109.470 3.000
32P C19 C23 H232 109.470 3.000
32P C19 C23 N3 109.470 3.000
32P H231 C23 H232 107.900 3.000
32P H231 C23 N3 109.470 3.000
32P H232 C23 N3 109.470 3.000
32P C23 N3 HN32 120.000 3.000
32P C23 N3 HN31 120.000 3.000
32P HN32 N3 HN31 120.000 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
32P CONST_1 F1 C28 C29 C24 180.000 0.000 0
32P CONST_2 C28 C29 C24 C25 0.000 0.000 0
32P CONST_3 C29 C24 C25 C26 0.000 0.000 0
32P CONST_4 F1 C28 C27 C26 180.000 0.000 0
32P CONST_5 C28 C27 C26 C25 0.000 0.000 0
32P CONST_6 C27 C26 C25 C17 180.000 0.000 0
32P var_1 C26 C25 C17 N2 29.808 20.000 1
32P var_2 C25 C17 C18 H181 60.002 20.000 3
32P var_3 C25 C17 N2 C14 150.002 20.000 3
32P CONST_7 C17 N2 C14 C12 180.000 0.000 0
32P var_4 N2 C14 C12 C11 -0.082 20.000 1
32P CONST_8 C14 C12 C13 C8 180.000 0.000 0
32P CONST_9 C12 C13 C8 O1 180.000 0.000 0
32P CONST_10 C13 C8 C9 C10 0.000 0.000 0
32P var_5 C13 C8 O1 S1 -89.768 20.000 1
32P var_6 C8 O1 S1 C7 89.995 20.000 1
32P var_7 O1 S1 C7 C5 179.976 20.000 1
32P var_8 S1 C7 C5 C6 -90.196 20.000 2
32P CONST_11 C7 C5 C4 C3 180.000 0.000 0
32P CONST_12 C5 C4 C3 C2 0.000 0.000 0
32P CONST_13 C4 C3 C2 C1 0.000 0.000 0
32P CONST_14 C7 C5 C6 C1 180.000 0.000 0
32P CONST_15 C5 C6 C1 C2 0.000 0.000 0
32P CONST_16 C6 C1 C2 C3 0.000 0.000 0
32P CONST_17 C14 C12 C11 C10 180.000 0.000 0
32P CONST_18 C12 C11 C10 O4 180.000 0.000 0
32P CONST_19 C11 C10 C9 C8 0.000 0.000 0
32P var_9 C11 C10 O4 C15 -179.996 20.000 1
32P var_10 C10 O4 C15 C16 179.969 20.000 1
32P var_11 O4 C15 C16 N1 179.997 20.000 3
32P CONST_20 C15 C16 N1 C22 180.000 0.000 0
32P var_12 C16 N1 C22 C21 -179.975 20.000 3
32P var_13 N1 C22 C21 C20 -179.949 20.000 3
32P var_14 C22 C21 C20 C19 -179.989 20.000 3
32P var_15 C21 C20 C19 C23 179.962 20.000 3
32P var_16 C20 C19 C23 N3 179.956 20.000 3
32P var_17 C19 C23 N3 HN31 -179.976 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
32P chir_01 S1 O1 O2 O3 negativ
32P chir_02 C17 N2 C18 C25 positiv
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
32P plan-1 C1 0.020
32P plan-1 C2 0.020
32P plan-1 C6 0.020
32P plan-1 H1 0.020
32P plan-1 C3 0.020
32P plan-1 C4 0.020
32P plan-1 C5 0.020
32P plan-1 H2 0.020
32P plan-1 H3 0.020
32P plan-1 H4 0.020
32P plan-1 C7 0.020
32P plan-1 H6 0.020
32P plan-2 C8 0.020
32P plan-2 O1 0.020
32P plan-2 C9 0.020
32P plan-2 C13 0.020
32P plan-2 C10 0.020
32P plan-2 C11 0.020
32P plan-2 C12 0.020
32P plan-2 H9 0.020
32P plan-2 O4 0.020
32P plan-2 H11 0.020
32P plan-2 C14 0.020
32P plan-2 H13 0.020
32P plan-3 C14 0.020
32P plan-3 C12 0.020
32P plan-3 N2 0.020
32P plan-3 O6 0.020
32P plan-3 HN2 0.020
32P plan-4 C16 0.020
32P plan-4 C15 0.020
32P plan-4 N1 0.020
32P plan-4 O5 0.020
32P plan-4 HN1 0.020
32P plan-5 N1 0.020
32P plan-5 C16 0.020
32P plan-5 C22 0.020
32P plan-5 HN1 0.020
32P plan-6 N2 0.020
32P plan-6 C14 0.020
32P plan-6 C17 0.020
32P plan-6 HN2 0.020
32P plan-7 N3 0.020
32P plan-7 C23 0.020
32P plan-7 HN31 0.020
32P plan-7 HN32 0.020
32P plan-8 C24 0.020
32P plan-8 C25 0.020
32P plan-8 C29 0.020
32P plan-8 H24 0.020
32P plan-8 C26 0.020
32P plan-8 C27 0.020
32P plan-8 C28 0.020
32P plan-8 C17 0.020
32P plan-8 H26 0.020
32P plan-8 H27 0.020
32P plan-8 F1 0.020
32P plan-8 H29 0.020
# ------------------------------------------------------
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