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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
RA4 RA4 'N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[A' non-polymer 70 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RA4
#
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
RA4 O33 O O 0.000 0.000 0.000 0.000
RA4 N31 N N 1.000 -0.169 1.205 0.036
RA4 O32 O O -1.000 0.789 1.956 0.058
RA4 C30 C CR6 0.000 -1.543 1.758 0.055
RA4 C29 C CR16 0.000 -1.733 3.129 0.097
RA4 H29 H H 0.000 -0.877 3.792 0.117
RA4 C28 C CR16 0.000 -3.010 3.651 0.113
RA4 H28 H H 0.000 -3.157 4.723 0.146
RA4 C34 C CR16 0.000 -2.630 0.903 0.029
RA4 H34 H H 0.000 -2.474 -0.168 -0.008
RA4 C35 C CR16 0.000 -3.912 1.413 0.052
RA4 H35 H H 0.000 -4.763 0.742 0.042
RA4 C27 C CR6 0.000 -4.111 2.794 0.088
RA4 C26 C C 0.000 -5.482 3.346 0.106
RA4 O25 O O 0.000 -5.652 4.550 0.142
RA4 N24 N NH1 0.000 -6.543 2.517 0.082
RA4 H24 H H 0.000 -6.402 1.517 0.052
RA4 C23 C CH1 0.000 -7.903 3.064 0.099
RA4 H23 H H 0.000 -7.925 3.970 0.721
RA4 C22 C CH2 0.000 -8.330 3.414 -1.327
RA4 H221 H H 0.000 -9.373 3.737 -1.326
RA4 H222 H H 0.000 -8.224 2.534 -1.965
RA4 C21 C CH1 0.000 -7.445 4.543 -1.862
RA4 H21 H H 0.000 -6.389 4.251 -1.780
RA4 C19 C CH3 0.000 -7.688 5.812 -1.043
RA4 H193 H H 0.000 -7.451 5.629 -0.027
RA4 H192 H H 0.000 -7.076 6.594 -1.412
RA4 H191 H H 0.000 -8.706 6.095 -1.122
RA4 C20 C CH3 0.000 -7.789 4.808 -3.329
RA4 H203 H H 0.000 -7.622 3.929 -3.896
RA4 H202 H H 0.000 -8.807 5.091 -3.409
RA4 H201 H H 0.000 -7.176 5.589 -3.701
RA4 C18 C C 0.000 -8.849 2.040 0.671
RA4 O17 O O 0.000 -8.430 0.959 1.027
RA4 N16 N N 0.000 -10.162 2.326 0.784
RA4 C12 C CH1 0.000 -11.192 1.421 1.315
RA4 H12 H H 0.000 -10.947 1.146 2.351
RA4 C13 C CH2 0.000 -12.533 2.184 1.280
RA4 H131 H H 0.000 -13.142 2.003 2.168
RA4 H132 H H 0.000 -13.119 1.959 0.386
RA4 C14 C CH2 0.000 -12.089 3.671 1.249
RA4 H141 H H 0.000 -11.846 4.068 2.236
RA4 H142 H H 0.000 -12.814 4.327 0.762
RA4 C15 C CH2 0.000 -10.802 3.593 0.390
RA4 H152 H H 0.000 -10.125 4.424 0.600
RA4 H151 H H 0.000 -11.029 3.572 -0.678
RA4 C11 C C 0.000 -11.285 0.180 0.467
RA4 O10 O O 0.000 -10.556 0.044 -0.493
RA4 N9 N NH1 0.000 -12.180 -0.781 0.774
RA4 HN9 H H 0.000 -12.788 -0.668 1.572
RA4 C8 C CH2 0.000 -12.271 -1.988 -0.051
RA4 H81 H H 0.000 -11.310 -2.507 -0.042
RA4 H82 H H 0.000 -12.523 -1.709 -1.077
RA4 C7 C CH2 0.000 -13.356 -2.909 0.511
RA4 H71 H H 0.000 -14.316 -2.388 0.502
RA4 H72 H H 0.000 -13.103 -3.185 1.537
RA4 C6 C CH2 0.000 -13.450 -4.170 -0.350
RA4 H61 H H 0.000 -12.490 -4.689 -0.341
RA4 H62 H H 0.000 -13.702 -3.891 -1.376
RA4 C5 C CH2 0.000 -14.536 -5.091 0.211
RA4 H51 H H 0.000 -15.495 -4.569 0.202
RA4 H52 H H 0.000 -14.283 -5.368 1.236
RA4 N4 N NH1 0.000 -14.627 -6.298 -0.614
RA4 HN4 H H 0.000 -14.019 -6.411 -1.413
RA4 C2 C C 0.000 -15.540 -7.278 -0.301
RA4 N3 N NH2 0.000 -15.624 -8.411 -1.074
RA4 HN32 H H 0.000 -16.296 -9.144 -0.854
RA4 HN31 H H 0.000 -15.017 -8.537 -1.882
RA4 N1 N N 0.000 -16.323 -7.132 0.731
RA4 HN1 H H 0.000 -16.966 -7.809 0.961
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
RA4 O33 n/a N31 START
RA4 N31 O33 C30 .
RA4 O32 N31 . .
RA4 C30 N31 C34 .
RA4 C29 C30 C28 .
RA4 H29 C29 . .
RA4 C28 C29 H28 .
RA4 H28 C28 . .
RA4 C34 C30 C35 .
RA4 H34 C34 . .
RA4 C35 C34 C27 .
RA4 H35 C35 . .
RA4 C27 C35 C26 .
RA4 C26 C27 N24 .
RA4 O25 C26 . .
RA4 N24 C26 C23 .
RA4 H24 N24 . .
RA4 C23 N24 C18 .
RA4 H23 C23 . .
RA4 C22 C23 C21 .
RA4 H221 C22 . .
RA4 H222 C22 . .
RA4 C21 C22 C20 .
RA4 H21 C21 . .
RA4 C19 C21 H191 .
RA4 H193 C19 . .
RA4 H192 C19 . .
RA4 H191 C19 . .
RA4 C20 C21 H201 .
RA4 H203 C20 . .
RA4 H202 C20 . .
RA4 H201 C20 . .
RA4 C18 C23 N16 .
RA4 O17 C18 . .
RA4 N16 C18 C12 .
RA4 C12 N16 C11 .
RA4 H12 C12 . .
RA4 C13 C12 C14 .
RA4 H131 C13 . .
RA4 H132 C13 . .
RA4 C14 C13 C15 .
RA4 H141 C14 . .
RA4 H142 C14 . .
RA4 C15 C14 H151 .
RA4 H152 C15 . .
RA4 H151 C15 . .
RA4 C11 C12 N9 .
RA4 O10 C11 . .
RA4 N9 C11 C8 .
RA4 HN9 N9 . .
RA4 C8 N9 C7 .
RA4 H81 C8 . .
RA4 H82 C8 . .
RA4 C7 C8 C6 .
RA4 H71 C7 . .
RA4 H72 C7 . .
RA4 C6 C7 C5 .
RA4 H61 C6 . .
RA4 H62 C6 . .
RA4 C5 C6 N4 .
RA4 H51 C5 . .
RA4 H52 C5 . .
RA4 N4 C5 C2 .
RA4 HN4 N4 . .
RA4 C2 N4 N1 .
RA4 N3 C2 HN31 .
RA4 HN32 N3 . .
RA4 HN31 N3 . .
RA4 N1 C2 HN1 .
RA4 HN1 N1 . END
RA4 C27 C28 . ADD
RA4 N16 C15 . 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
RA4 C26 C27 single 1.500 0.020
RA4 C27 C28 double 1.390 0.020
RA4 C27 C35 single 1.390 0.020
RA4 O25 C26 double 1.220 0.020
RA4 N24 C26 single 1.330 0.020
RA4 C23 N24 single 1.450 0.020
RA4 H24 N24 single 1.010 0.020
RA4 C22 C23 single 1.524 0.020
RA4 C18 C23 single 1.500 0.020
RA4 H23 C23 single 1.099 0.020
RA4 C21 C22 single 1.524 0.020
RA4 H221 C22 single 1.092 0.020
RA4 H222 C22 single 1.092 0.020
RA4 C20 C21 single 1.524 0.020
RA4 C19 C21 single 1.524 0.020
RA4 H21 C21 single 1.099 0.020
RA4 H201 C20 single 1.059 0.020
RA4 H202 C20 single 1.059 0.020
RA4 H203 C20 single 1.059 0.020
RA4 H191 C19 single 1.059 0.020
RA4 H192 C19 single 1.059 0.020
RA4 H193 C19 single 1.059 0.020
RA4 O17 C18 double 1.220 0.020
RA4 N16 C18 single 1.330 0.020
RA4 N16 C15 single 1.455 0.020
RA4 C12 N16 single 1.455 0.020
RA4 C15 C14 single 1.524 0.020
RA4 H151 C15 single 1.092 0.020
RA4 H152 C15 single 1.092 0.020
RA4 C14 C13 single 1.524 0.020
RA4 H141 C14 single 1.092 0.020
RA4 H142 C14 single 1.092 0.020
RA4 C13 C12 single 1.524 0.020
RA4 H131 C13 single 1.092 0.020
RA4 H132 C13 single 1.092 0.020
RA4 C11 C12 single 1.500 0.020
RA4 H12 C12 single 1.099 0.020
RA4 O10 C11 double 1.220 0.020
RA4 N9 C11 single 1.330 0.020
RA4 C8 N9 single 1.450 0.020
RA4 HN9 N9 single 1.010 0.020
RA4 C7 C8 single 1.524 0.020
RA4 H81 C8 single 1.092 0.020
RA4 H82 C8 single 1.092 0.020
RA4 C6 C7 single 1.524 0.020
RA4 H71 C7 single 1.092 0.020
RA4 H72 C7 single 1.092 0.020
RA4 C5 C6 single 1.524 0.020
RA4 H61 C6 single 1.092 0.020
RA4 H62 C6 single 1.092 0.020
RA4 N4 C5 single 1.450 0.020
RA4 H51 C5 single 1.092 0.020
RA4 H52 C5 single 1.092 0.020
RA4 C2 N4 single 1.330 0.020
RA4 HN4 N4 single 1.010 0.020
RA4 N1 C2 double 1.260 0.020
RA4 N3 C2 single 1.332 0.020
RA4 HN1 N1 single 0.954 0.020
RA4 HN31 N3 single 1.010 0.020
RA4 HN32 N3 single 1.010 0.020
RA4 C28 C29 single 1.390 0.020
RA4 H28 C28 single 1.083 0.020
RA4 C29 C30 double 1.390 0.020
RA4 H29 C29 single 1.083 0.020
RA4 C30 N31 single 1.400 0.020
RA4 C34 C30 single 1.390 0.020
RA4 O32 N31 single 1.400 0.020
RA4 N31 O33 double 1.220 0.020
RA4 C35 C34 double 1.390 0.020
RA4 H34 C34 single 1.083 0.020
RA4 H35 C35 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
RA4 O33 N31 O32 120.000 3.000
RA4 O33 N31 C30 120.000 3.000
RA4 O32 N31 C30 120.000 3.000
RA4 N31 C30 C29 120.000 3.000
RA4 N31 C30 C34 120.000 3.000
RA4 C29 C30 C34 120.000 3.000
RA4 C30 C29 H29 120.000 3.000
RA4 C30 C29 C28 120.000 3.000
RA4 H29 C29 C28 120.000 3.000
RA4 C29 C28 H28 120.000 3.000
RA4 C29 C28 C27 120.000 3.000
RA4 H28 C28 C27 120.000 3.000
RA4 C30 C34 H34 120.000 3.000
RA4 C30 C34 C35 120.000 3.000
RA4 H34 C34 C35 120.000 3.000
RA4 C34 C35 H35 120.000 3.000
RA4 C34 C35 C27 120.000 3.000
RA4 H35 C35 C27 120.000 3.000
RA4 C35 C27 C26 120.000 3.000
RA4 C35 C27 C28 120.000 3.000
RA4 C26 C27 C28 120.000 3.000
RA4 C27 C26 O25 120.500 3.000
RA4 C27 C26 N24 120.000 3.000
RA4 O25 C26 N24 123.000 3.000
RA4 C26 N24 H24 120.000 3.000
RA4 C26 N24 C23 121.500 3.000
RA4 H24 N24 C23 118.500 3.000
RA4 N24 C23 H23 108.550 3.000
RA4 N24 C23 C22 110.000 3.000
RA4 N24 C23 C18 111.600 3.000
RA4 H23 C23 C22 108.340 3.000
RA4 H23 C23 C18 108.810 3.000
RA4 C22 C23 C18 109.470 3.000
RA4 C23 C22 H221 109.470 3.000
RA4 C23 C22 H222 109.470 3.000
RA4 C23 C22 C21 111.000 3.000
RA4 H221 C22 H222 107.900 3.000
RA4 H221 C22 C21 109.470 3.000
RA4 H222 C22 C21 109.470 3.000
RA4 C22 C21 H21 108.340 3.000
RA4 C22 C21 C19 111.000 3.000
RA4 C22 C21 C20 111.000 3.000
RA4 H21 C21 C19 108.340 3.000
RA4 H21 C21 C20 108.340 3.000
RA4 C19 C21 C20 111.000 3.000
RA4 C21 C19 H193 109.470 3.000
RA4 C21 C19 H192 109.470 3.000
RA4 C21 C19 H191 109.470 3.000
RA4 H193 C19 H192 109.470 3.000
RA4 H193 C19 H191 109.470 3.000
RA4 H192 C19 H191 109.470 3.000
RA4 C21 C20 H203 109.470 3.000
RA4 C21 C20 H202 109.470 3.000
RA4 C21 C20 H201 109.470 3.000
RA4 H203 C20 H202 109.470 3.000
RA4 H203 C20 H201 109.470 3.000
RA4 H202 C20 H201 109.470 3.000
RA4 C23 C18 O17 120.500 3.000
RA4 C23 C18 N16 116.500 3.000
RA4 O17 C18 N16 123.000 3.000
RA4 C18 N16 C12 121.000 3.000
RA4 C18 N16 C15 127.000 3.000
RA4 C12 N16 C15 112.000 3.000
RA4 N16 C12 H12 109.470 3.000
RA4 N16 C12 C13 105.000 3.000
RA4 N16 C12 C11 111.600 3.000
RA4 H12 C12 C13 108.340 3.000
RA4 H12 C12 C11 108.810 3.000
RA4 C13 C12 C11 109.470 3.000
RA4 C12 C13 H131 109.470 3.000
RA4 C12 C13 H132 109.470 3.000
RA4 C12 C13 C14 111.000 3.000
RA4 H131 C13 H132 107.900 3.000
RA4 H131 C13 C14 109.470 3.000
RA4 H132 C13 C14 109.470 3.000
RA4 C13 C14 H141 109.470 3.000
RA4 C13 C14 H142 109.470 3.000
RA4 C13 C14 C15 111.000 3.000
RA4 H141 C14 H142 107.900 3.000
RA4 H141 C14 C15 109.470 3.000
RA4 H142 C14 C15 109.470 3.000
RA4 C14 C15 H152 109.470 3.000
RA4 C14 C15 H151 109.470 3.000
RA4 C14 C15 N16 105.000 3.000
RA4 H152 C15 H151 107.900 3.000
RA4 H152 C15 N16 109.470 3.000
RA4 H151 C15 N16 109.470 3.000
RA4 C12 C11 O10 120.500 3.000
RA4 C12 C11 N9 116.500 3.000
RA4 O10 C11 N9 123.000 3.000
RA4 C11 N9 HN9 120.000 3.000
RA4 C11 N9 C8 121.500 3.000
RA4 HN9 N9 C8 118.500 3.000
RA4 N9 C8 H81 109.470 3.000
RA4 N9 C8 H82 109.470 3.000
RA4 N9 C8 C7 112.000 3.000
RA4 H81 C8 H82 107.900 3.000
RA4 H81 C8 C7 109.470 3.000
RA4 H82 C8 C7 109.470 3.000
RA4 C8 C7 H71 109.470 3.000
RA4 C8 C7 H72 109.470 3.000
RA4 C8 C7 C6 111.000 3.000
RA4 H71 C7 H72 107.900 3.000
RA4 H71 C7 C6 109.470 3.000
RA4 H72 C7 C6 109.470 3.000
RA4 C7 C6 H61 109.470 3.000
RA4 C7 C6 H62 109.470 3.000
RA4 C7 C6 C5 111.000 3.000
RA4 H61 C6 H62 107.900 3.000
RA4 H61 C6 C5 109.470 3.000
RA4 H62 C6 C5 109.470 3.000
RA4 C6 C5 H51 109.470 3.000
RA4 C6 C5 H52 109.470 3.000
RA4 C6 C5 N4 112.000 3.000
RA4 H51 C5 H52 107.900 3.000
RA4 H51 C5 N4 109.470 3.000
RA4 H52 C5 N4 109.470 3.000
RA4 C5 N4 HN4 118.500 3.000
RA4 C5 N4 C2 121.500 3.000
RA4 HN4 N4 C2 120.000 3.000
RA4 N4 C2 N3 120.000 3.000
RA4 N4 C2 N1 120.000 3.000
RA4 N3 C2 N1 120.000 3.000
RA4 C2 N3 HN32 120.000 3.000
RA4 C2 N3 HN31 120.000 3.000
RA4 HN32 N3 HN31 120.000 3.000
RA4 C2 N1 HN1 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
RA4 var_1 O33 N31 C30 C34 -0.073 20.000 1
RA4 CONST_1 N31 C30 C29 C28 180.000 0.000 0
RA4 CONST_2 C30 C29 C28 C27 0.000 0.000 0
RA4 CONST_3 N31 C30 C34 C35 180.000 0.000 0
RA4 CONST_4 C30 C34 C35 C27 0.000 0.000 0
RA4 CONST_5 C34 C35 C27 C26 180.000 0.000 0
RA4 CONST_6 C35 C27 C28 C29 0.000 0.000 0
RA4 var_2 C35 C27 C26 N24 -0.251 20.000 1
RA4 CONST_7 C27 C26 N24 C23 180.000 0.000 0
RA4 var_3 C26 N24 C23 C18 -154.972 20.000 3
RA4 var_4 N24 C23 C22 C21 -64.966 20.000 3
RA4 var_5 C23 C22 C21 C20 175.003 20.000 3
RA4 var_6 C22 C21 C19 H191 -60.031 20.000 3
RA4 var_7 C22 C21 C20 H201 -179.938 20.000 3
RA4 var_8 N24 C23 C18 N16 -179.977 20.000 3
RA4 CONST_8 C23 C18 N16 C12 180.000 0.000 0
RA4 var_9 C18 N16 C15 C14 -150.000 20.000 1
RA4 var_10 C18 N16 C12 C11 -60.000 20.000 3
RA4 var_11 N16 C12 C13 C14 -30.000 20.000 3
RA4 var_12 C12 C13 C14 C15 30.000 20.000 3
RA4 var_13 C13 C14 C15 N16 -30.000 20.000 3
RA4 var_14 N16 C12 C11 N9 -179.441 20.000 3
RA4 CONST_9 C12 C11 N9 C8 180.000 0.000 0
RA4 var_15 C11 N9 C8 C7 179.962 20.000 3
RA4 var_16 N9 C8 C7 C6 -179.976 20.000 3
RA4 var_17 C8 C7 C6 C5 -179.977 20.000 3
RA4 var_18 C7 C6 C5 N4 179.976 20.000 3
RA4 var_19 C6 C5 N4 C2 -179.982 20.000 3
RA4 CONST_10 C5 N4 C2 N1 0.000 0.000 0
RA4 CONST_11 N4 C2 N3 HN31 0.000 0.000 0
RA4 CONST_12 N4 C2 N1 HN1 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
RA4 chir_01 C23 N24 C22 C18 negativ
RA4 chir_02 C21 C22 C20 C19 negativ
RA4 chir_03 C12 N16 C13 C11 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
RA4 plan-1 C27 0.020
RA4 plan-1 C26 0.020
RA4 plan-1 C28 0.020
RA4 plan-1 C35 0.020
RA4 plan-1 C29 0.020
RA4 plan-1 C30 0.020
RA4 plan-1 C34 0.020
RA4 plan-1 H28 0.020
RA4 plan-1 H29 0.020
RA4 plan-1 N31 0.020
RA4 plan-1 H34 0.020
RA4 plan-1 H35 0.020
RA4 plan-2 C26 0.020
RA4 plan-2 C27 0.020
RA4 plan-2 O25 0.020
RA4 plan-2 N24 0.020
RA4 plan-2 H24 0.020
RA4 plan-3 N24 0.020
RA4 plan-3 C26 0.020
RA4 plan-3 C23 0.020
RA4 plan-3 H24 0.020
RA4 plan-4 C18 0.020
RA4 plan-4 C23 0.020
RA4 plan-4 O17 0.020
RA4 plan-4 N16 0.020
RA4 plan-5 N16 0.020
RA4 plan-5 C18 0.020
RA4 plan-5 C15 0.020
RA4 plan-5 C12 0.020
RA4 plan-6 C11 0.020
RA4 plan-6 C12 0.020
RA4 plan-6 O10 0.020
RA4 plan-6 N9 0.020
RA4 plan-6 HN9 0.020
RA4 plan-7 N9 0.020
RA4 plan-7 C11 0.020
RA4 plan-7 C8 0.020
RA4 plan-7 HN9 0.020
RA4 plan-8 N4 0.020
RA4 plan-8 C5 0.020
RA4 plan-8 C2 0.020
RA4 plan-8 HN4 0.020
RA4 plan-9 C2 0.020
RA4 plan-9 N4 0.020
RA4 plan-9 N1 0.020
RA4 plan-9 N3 0.020
RA4 plan-9 HN1 0.020
RA4 plan-9 HN4 0.020
RA4 plan-9 HN32 0.020
RA4 plan-9 HN31 0.020
RA4 plan-10 N3 0.020
RA4 plan-10 C2 0.020
RA4 plan-10 HN31 0.020
RA4 plan-10 HN32 0.020
RA4 plan-11 N31 0.020
RA4 plan-11 C30 0.020
RA4 plan-11 O32 0.020
RA4 plan-11 O33 0.020
# ------------------------------------------------------
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