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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
UCN UCN '7-HYDROXYSTAUROSPORINE ' non-polymer 62 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UCN
#
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
UCN O5 O O 0.000 0.000 0.000 0.000
UCN C8 C CR5 0.000 -0.757 -0.047 -0.951
UCN N1 N NR15 0.000 -0.378 0.039 -2.237
UCN HN1 H H 0.000 0.598 0.155 -2.575
UCN C7 C CR56 0.000 -2.216 -0.206 -0.854
UCN C10 C CR56 0.000 -2.742 -0.217 -2.144
UCN C9 C CH1 0.000 -1.572 -0.059 -3.083
UCN H9 H H 0.000 -1.497 -0.935 -3.743
UCN O37 O OH1 0.000 -1.725 1.130 -3.860
UCN H37 H H 0.000 -0.971 1.223 -4.458
UCN C11 C CR56 0.000 -4.109 -0.357 -2.352
UCN C18 C CR56 0.000 -4.967 -0.500 -1.252
UCN C19 C CR56 0.000 -4.450 -0.489 0.047
UCN C6 C CR56 0.000 -3.081 -0.333 0.258
UCN C12 C CR56 0.000 -4.975 -0.397 -3.532
UCN C13 C CR16 0.000 -4.694 -0.299 -4.894
UCN H13 H H 0.000 -3.681 -0.175 -5.256
UCN C14 C CR16 0.000 -5.772 -0.369 -5.762
UCN H14 H H 0.000 -5.595 -0.298 -6.828
UCN C15 C CR16 0.000 -7.067 -0.526 -5.303
UCN H15 H H 0.000 -7.875 -0.572 -6.023
UCN C16 C CR16 0.000 -7.366 -0.627 -3.954
UCN H16 H H 0.000 -8.385 -0.751 -3.609
UCN C17 C CR56 0.000 -6.298 -0.561 -3.061
UCN N2 N NR5 0.000 -6.276 -0.633 -1.689
UCN C21 C CT 0.000 -7.420 -0.830 -0.803
UCN C26 C CH3 0.000 -8.398 -1.711 -1.584
UCN H263 H H 0.000 -9.047 -2.204 -0.908
UCN H262 H H 0.000 -8.968 -1.109 -2.244
UCN H261 H H 0.000 -7.857 -2.431 -2.143
UCN C22 C CH1 0.000 -8.182 0.465 -0.558
UCN H22 H H 0.000 -9.180 0.245 -0.155
UCN O6 O O2 0.000 -8.296 1.191 -1.783
UCN C27 C CH3 0.000 -9.512 1.935 -1.711
UCN H273 H H 0.000 -10.328 1.269 -1.592
UCN H272 H H 0.000 -9.473 2.597 -0.885
UCN H271 H H 0.000 -9.640 2.492 -2.603
UCN C23 C CH1 0.000 -7.387 1.320 0.438
UCN H23 H H 0.000 -7.936 2.247 0.654
UCN N4 N NH1 0.000 -6.068 1.640 -0.123
UCN HN4 H H 0.000 -5.539 1.081 -0.776
UCN C28 C CH3 0.000 -5.669 2.932 0.451
UCN H283 H H 0.000 -6.379 3.674 0.188
UCN H282 H H 0.000 -5.619 2.854 1.507
UCN H281 H H 0.000 -4.717 3.211 0.076
UCN C24 C CH2 0.000 -7.221 0.502 1.724
UCN H241 H H 0.000 -8.204 0.300 2.156
UCN H242 H H 0.000 -6.620 1.067 2.439
UCN C25 C CH1 0.000 -6.528 -0.811 1.403
UCN H25 H H 0.000 -6.639 -1.433 2.302
UCN O4 O O2 0.000 -7.125 -1.536 0.368
UCN N3 N NR5 0.000 -5.090 -0.624 1.228
UCN C20 C CR56 0.000 -4.181 -0.505 2.278
UCN C1 C CR16 0.000 -4.340 -0.551 3.662
UCN H1 H H 0.000 -5.316 -0.675 4.116
UCN C2 C CR16 0.000 -3.195 -0.431 4.433
UCN H2 H H 0.000 -3.285 -0.462 5.512
UCN C3 C CR16 0.000 -1.940 -0.273 3.871
UCN H3 H H 0.000 -1.079 -0.186 4.522
UCN C4 C CR16 0.000 -1.755 -0.225 2.500
UCN H4 H H 0.000 -0.772 -0.101 2.064
UCN C5 C CR56 0.000 -2.898 -0.343 1.706
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
UCN O5 n/a C8 START
UCN C8 O5 C7 .
UCN N1 C8 HN1 .
UCN HN1 N1 . .
UCN C7 C8 C10 .
UCN C10 C7 C11 .
UCN C9 C10 O37 .
UCN H9 C9 . .
UCN O37 C9 H37 .
UCN H37 O37 . .
UCN C11 C10 C12 .
UCN C18 C11 C19 .
UCN C19 C18 C6 .
UCN C6 C19 . .
UCN C12 C11 C13 .
UCN C13 C12 C14 .
UCN H13 C13 . .
UCN C14 C13 C15 .
UCN H14 C14 . .
UCN C15 C14 C16 .
UCN H15 C15 . .
UCN C16 C15 C17 .
UCN H16 C16 . .
UCN C17 C16 N2 .
UCN N2 C17 C21 .
UCN C21 N2 C22 .
UCN C26 C21 H261 .
UCN H263 C26 . .
UCN H262 C26 . .
UCN H261 C26 . .
UCN C22 C21 C23 .
UCN H22 C22 . .
UCN O6 C22 C27 .
UCN C27 O6 H271 .
UCN H273 C27 . .
UCN H272 C27 . .
UCN H271 C27 . .
UCN C23 C22 C24 .
UCN H23 C23 . .
UCN N4 C23 C28 .
UCN HN4 N4 . .
UCN C28 N4 H281 .
UCN H283 C28 . .
UCN H282 C28 . .
UCN H281 C28 . .
UCN C24 C23 C25 .
UCN H241 C24 . .
UCN H242 C24 . .
UCN C25 C24 N3 .
UCN H25 C25 . .
UCN O4 C25 . .
UCN N3 C25 C20 .
UCN C20 N3 C1 .
UCN C1 C20 C2 .
UCN H1 C1 . .
UCN C2 C1 C3 .
UCN H2 C2 . .
UCN C3 C2 C4 .
UCN H3 C3 . .
UCN C4 C3 C5 .
UCN H4 C4 . .
UCN C5 C4 . END
UCN C9 N1 . ADD
UCN C7 C6 . ADD
UCN C6 C5 . ADD
UCN C5 C20 . ADD
UCN N3 C19 . ADD
UCN C18 N2 . ADD
UCN C17 C12 . ADD
UCN C21 O4 . 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
UCN O37 C9 single 1.432 0.020
UCN H37 O37 single 0.967 0.020
UCN C9 N1 single 1.465 0.020
UCN C9 C10 single 1.460 0.020
UCN H9 C9 single 1.099 0.020
UCN N1 C8 single 1.340 0.020
UCN HN1 N1 single 1.040 0.020
UCN C8 O5 double 1.285 0.020
UCN C7 C8 single 1.490 0.020
UCN C7 C6 double 1.490 0.020
UCN C10 C7 single 1.490 0.020
UCN C6 C5 single 1.490 0.020
UCN C6 C19 single 1.490 0.020
UCN C5 C20 double 1.490 0.020
UCN C5 C4 single 1.390 0.020
UCN C1 C20 single 1.390 0.020
UCN C20 N3 single 1.337 0.020
UCN C2 C1 double 1.390 0.020
UCN H1 C1 single 1.083 0.020
UCN C3 C2 single 1.390 0.020
UCN H2 C2 single 1.083 0.020
UCN C4 C3 double 1.390 0.020
UCN H3 C3 single 1.083 0.020
UCN H4 C4 single 1.083 0.020
UCN N3 C19 single 1.337 0.020
UCN N3 C25 single 1.485 0.020
UCN C19 C18 double 1.490 0.020
UCN C18 N2 single 1.337 0.020
UCN C18 C11 single 1.490 0.020
UCN N2 C17 single 1.337 0.020
UCN C21 N2 single 1.485 0.020
UCN C17 C12 double 1.490 0.020
UCN C17 C16 single 1.390 0.020
UCN C13 C12 single 1.390 0.020
UCN C12 C11 single 1.490 0.020
UCN C14 C13 double 1.390 0.020
UCN H13 C13 single 1.083 0.020
UCN C15 C14 single 1.390 0.020
UCN H14 C14 single 1.083 0.020
UCN C16 C15 double 1.390 0.020
UCN H15 C15 single 1.083 0.020
UCN H16 C16 single 1.083 0.020
UCN C11 C10 double 1.490 0.020
UCN C21 O4 single 1.426 0.020
UCN C22 C21 single 1.524 0.020
UCN C26 C21 single 1.524 0.020
UCN O4 C25 single 1.426 0.020
UCN C25 C24 single 1.524 0.020
UCN H25 C25 single 1.099 0.020
UCN C24 C23 single 1.524 0.020
UCN H241 C24 single 1.092 0.020
UCN H242 C24 single 1.092 0.020
UCN N4 C23 single 1.450 0.020
UCN C23 C22 single 1.524 0.020
UCN H23 C23 single 1.099 0.020
UCN C28 N4 single 1.450 0.020
UCN HN4 N4 single 1.010 0.020
UCN H281 C28 single 1.059 0.020
UCN H282 C28 single 1.059 0.020
UCN H283 C28 single 1.059 0.020
UCN O6 C22 single 1.426 0.020
UCN H22 C22 single 1.099 0.020
UCN C27 O6 single 1.426 0.020
UCN H271 C27 single 1.059 0.020
UCN H272 C27 single 1.059 0.020
UCN H273 C27 single 1.059 0.020
UCN H261 C26 single 1.059 0.020
UCN H262 C26 single 1.059 0.020
UCN H263 C26 single 1.059 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
UCN O5 C8 N1 108.000 3.000
UCN O5 C8 C7 108.000 3.000
UCN N1 C8 C7 108.000 3.000
UCN C8 N1 HN1 126.000 3.000
UCN C8 N1 C9 108.000 3.000
UCN HN1 N1 C9 108.000 3.000
UCN C8 C7 C10 108.000 3.000
UCN C8 C7 C6 108.000 3.000
UCN C10 C7 C6 120.000 3.000
UCN C7 C10 C9 120.000 3.000
UCN C7 C10 C11 120.000 3.000
UCN C9 C10 C11 120.000 3.000
UCN C10 C9 H9 109.500 3.000
UCN C10 C9 O37 109.500 3.000
UCN C10 C9 N1 109.500 3.000
UCN H9 C9 O37 109.470 3.000
UCN H9 C9 N1 109.500 3.000
UCN O37 C9 N1 109.500 3.000
UCN C9 O37 H37 109.470 3.000
UCN C10 C11 C18 120.000 3.000
UCN C10 C11 C12 120.000 3.000
UCN C18 C11 C12 120.000 3.000
UCN C11 C18 C19 120.000 3.000
UCN C11 C18 N2 108.000 3.000
UCN C19 C18 N2 108.000 3.000
UCN C18 C19 C6 120.000 3.000
UCN C18 C19 N3 108.000 3.000
UCN C6 C19 N3 108.000 3.000
UCN C19 C6 C7 120.000 3.000
UCN C19 C6 C5 120.000 3.000
UCN C7 C6 C5 120.000 3.000
UCN C11 C12 C13 120.000 3.000
UCN C11 C12 C17 120.000 3.000
UCN C13 C12 C17 120.000 3.000
UCN C12 C13 H13 120.000 3.000
UCN C12 C13 C14 120.000 3.000
UCN H13 C13 C14 120.000 3.000
UCN C13 C14 H14 120.000 3.000
UCN C13 C14 C15 120.000 3.000
UCN H14 C14 C15 120.000 3.000
UCN C14 C15 H15 120.000 3.000
UCN C14 C15 C16 120.000 3.000
UCN H15 C15 C16 120.000 3.000
UCN C15 C16 H16 120.000 3.000
UCN C15 C16 C17 120.000 3.000
UCN H16 C16 C17 120.000 3.000
UCN C16 C17 N2 132.000 3.000
UCN C16 C17 C12 120.000 3.000
UCN N2 C17 C12 108.000 3.000
UCN C17 N2 C21 108.000 3.000
UCN C17 N2 C18 108.000 3.000
UCN C21 N2 C18 108.000 3.000
UCN N2 C21 C26 109.500 3.000
UCN N2 C21 C22 109.500 3.000
UCN N2 C21 O4 109.470 3.000
UCN C26 C21 C22 111.000 3.000
UCN C26 C21 O4 109.470 3.000
UCN C22 C21 O4 109.470 3.000
UCN C21 C26 H263 109.470 3.000
UCN C21 C26 H262 109.470 3.000
UCN C21 C26 H261 109.470 3.000
UCN H263 C26 H262 109.470 3.000
UCN H263 C26 H261 109.470 3.000
UCN H262 C26 H261 109.470 3.000
UCN C21 C22 H22 108.340 3.000
UCN C21 C22 O6 109.470 3.000
UCN C21 C22 C23 111.000 3.000
UCN H22 C22 O6 109.470 3.000
UCN H22 C22 C23 108.340 3.000
UCN O6 C22 C23 109.470 3.000
UCN C22 O6 C27 111.800 3.000
UCN O6 C27 H273 109.470 3.000
UCN O6 C27 H272 109.470 3.000
UCN O6 C27 H271 109.470 3.000
UCN H273 C27 H272 109.470 3.000
UCN H273 C27 H271 109.470 3.000
UCN H272 C27 H271 109.470 3.000
UCN C22 C23 H23 108.340 3.000
UCN C22 C23 N4 110.000 3.000
UCN C22 C23 C24 111.000 3.000
UCN H23 C23 N4 108.550 3.000
UCN H23 C23 C24 108.340 3.000
UCN N4 C23 C24 110.000 3.000
UCN C23 N4 HN4 118.500 3.000
UCN C23 N4 C28 120.000 3.000
UCN HN4 N4 C28 118.500 3.000
UCN N4 C28 H283 109.470 3.000
UCN N4 C28 H282 109.470 3.000
UCN N4 C28 H281 109.470 3.000
UCN H283 C28 H282 109.470 3.000
UCN H283 C28 H281 109.470 3.000
UCN H282 C28 H281 109.470 3.000
UCN C23 C24 H241 109.470 3.000
UCN C23 C24 H242 109.470 3.000
UCN C23 C24 C25 111.000 3.000
UCN H241 C24 H242 107.900 3.000
UCN H241 C24 C25 109.470 3.000
UCN H242 C24 C25 109.470 3.000
UCN C24 C25 H25 108.340 3.000
UCN C24 C25 O4 109.470 3.000
UCN C24 C25 N3 109.470 3.000
UCN H25 C25 O4 109.470 3.000
UCN H25 C25 N3 109.470 3.000
UCN O4 C25 N3 109.470 3.000
UCN C25 O4 C21 111.800 3.000
UCN C25 N3 C20 126.000 3.000
UCN C25 N3 C19 126.000 3.000
UCN C20 N3 C19 108.000 3.000
UCN N3 C20 C1 132.000 3.000
UCN N3 C20 C5 108.000 3.000
UCN C1 C20 C5 120.000 3.000
UCN C20 C1 H1 120.000 3.000
UCN C20 C1 C2 120.000 3.000
UCN H1 C1 C2 120.000 3.000
UCN C1 C2 H2 120.000 3.000
UCN C1 C2 C3 120.000 3.000
UCN H2 C2 C3 120.000 3.000
UCN C2 C3 H3 120.000 3.000
UCN C2 C3 C4 120.000 3.000
UCN H3 C3 C4 120.000 3.000
UCN C3 C4 H4 120.000 3.000
UCN C3 C4 C5 120.000 3.000
UCN H4 C4 C5 120.000 3.000
UCN C4 C5 C6 120.000 3.000
UCN C4 C5 C20 120.000 3.000
UCN C6 C5 C20 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
UCN CONST_1 O5 C8 N1 C9 180.000 0.000 0
UCN CONST_2 O5 C8 C7 C10 180.000 0.000 0
UCN CONST_3 C8 C7 C6 C19 180.000 0.000 0
UCN CONST_4 C8 C7 C10 C11 180.000 0.000 0
UCN CONST_5 C7 C10 C9 O37 -120.000 0.000 0
UCN CONST_6 C10 C9 N1 C8 0.000 0.000 0
UCN var_1 C10 C9 O37 H37 179.982 20.000 1
UCN CONST_7 C7 C10 C11 C12 180.000 0.000 0
UCN CONST_8 C10 C11 C18 C19 0.000 0.000 0
UCN CONST_9 C11 C18 N2 C17 0.000 0.000 0
UCN CONST_10 C11 C18 C19 C6 0.000 0.000 0
UCN CONST_11 C18 C19 C6 C7 0.000 0.000 0
UCN CONST_12 C19 C6 C5 C4 180.000 0.000 0
UCN CONST_13 C10 C11 C12 C13 0.000 0.000 0
UCN CONST_14 C11 C12 C13 C14 180.000 0.000 0
UCN CONST_15 C12 C13 C14 C15 0.000 0.000 0
UCN CONST_16 C13 C14 C15 C16 0.000 0.000 0
UCN CONST_17 C14 C15 C16 C17 0.000 0.000 0
UCN CONST_18 C15 C16 C17 N2 180.000 0.000 0
UCN CONST_19 C16 C17 C12 C11 180.000 0.000 0
UCN CONST_20 C16 C17 N2 C21 0.000 0.000 0
UCN var_2 C17 N2 C21 C22 -80.945 20.000 1
UCN var_3 N2 C21 O4 C25 90.000 20.000 1
UCN var_4 N2 C21 C26 H261 37.751 20.000 1
UCN var_5 N2 C21 C22 C23 -90.000 20.000 1
UCN var_6 C21 C22 O6 C27 149.991 20.000 1
UCN var_7 C22 O6 C27 H271 -179.985 20.000 1
UCN var_8 C21 C22 C23 C24 -60.000 20.000 3
UCN var_9 C22 C23 N4 C28 150.848 20.000 3
UCN var_10 C23 N4 C28 H281 -179.998 20.000 1
UCN var_11 C22 C23 C24 C25 60.000 20.000 3
UCN var_12 C23 C24 C25 N3 90.000 20.000 3
UCN var_13 C24 C25 O4 C21 60.000 20.000 1
UCN var_14 C24 C25 N3 C20 79.475 20.000 1
UCN CONST_21 C25 N3 C19 C18 0.000 0.000 0
UCN CONST_22 C25 N3 C20 C1 0.000 0.000 0
UCN CONST_23 N3 C20 C1 C2 180.000 0.000 0
UCN CONST_24 C20 C1 C2 C3 0.000 0.000 0
UCN CONST_25 C1 C2 C3 C4 0.000 0.000 0
UCN CONST_26 C2 C3 C4 C5 0.000 0.000 0
UCN CONST_27 C3 C4 C5 C6 180.000 0.000 0
UCN CONST_28 C4 C5 C20 N3 180.000 0.000 0
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
UCN chir_01 C9 O37 N1 C10 negativ
UCN chir_02 C21 N2 O4 C22 negativ
UCN chir_03 C25 N3 O4 C24 positiv
UCN chir_04 C23 C24 N4 C22 negativ
UCN chir_05 C22 C21 C23 O6 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
UCN plan-1 N1 0.020
UCN plan-1 C9 0.020
UCN plan-1 C8 0.020
UCN plan-1 HN1 0.020
UCN plan-1 O5 0.020
UCN plan-1 C7 0.020
UCN plan-1 C6 0.020
UCN plan-1 C10 0.020
UCN plan-1 C5 0.020
UCN plan-1 C19 0.020
UCN plan-1 N3 0.020
UCN plan-1 C20 0.020
UCN plan-1 C4 0.020
UCN plan-1 C1 0.020
UCN plan-1 C2 0.020
UCN plan-1 C3 0.020
UCN plan-1 H1 0.020
UCN plan-1 H2 0.020
UCN plan-1 H3 0.020
UCN plan-1 H4 0.020
UCN plan-1 C25 0.020
UCN plan-1 C18 0.020
UCN plan-1 N2 0.020
UCN plan-1 C11 0.020
UCN plan-1 C17 0.020
UCN plan-1 C21 0.020
UCN plan-1 C12 0.020
UCN plan-1 C16 0.020
UCN plan-1 C13 0.020
UCN plan-1 C14 0.020
UCN plan-1 C15 0.020
UCN plan-1 H13 0.020
UCN plan-1 H14 0.020
UCN plan-1 H15 0.020
UCN plan-1 H16 0.020
UCN plan-2 N4 0.020
UCN plan-2 C23 0.020
UCN plan-2 C28 0.020
UCN plan-2 HN4 0.020
# ------------------------------------------------------
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