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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
3BN 3BN '3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYC' non-polymer 71 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3BN
#
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
3BN O6 O OS 0.000 0.000 0.000 0.000
3BN S1 S ST 0.000 -0.971 -0.895 0.525
3BN O5 O OS 0.000 -1.659 -1.829 -0.296
3BN C23 C CH3 0.000 -0.413 -1.652 2.076
3BN H233 H H 0.000 0.383 -2.345 1.903
3BN H232 H H 0.000 -0.057 -0.910 2.761
3BN H231 H H 0.000 -1.210 -2.182 2.555
3BN N3 N N 0.000 -2.181 0.124 1.015
3BN C16 C CH3 0.000 -1.858 1.478 1.473
3BN H163 H H 0.000 -1.214 1.425 2.312
3BN H162 H H 0.000 -1.377 2.011 0.694
3BN H161 H H 0.000 -2.750 1.982 1.745
3BN C13 C CR6 0.000 -3.510 -0.308 0.992
3BN C12 C CR16 0.000 -3.884 -1.432 1.714
3BN H12 H H 0.000 -3.146 -1.975 2.291
3BN C11 C CR6 0.000 -5.213 -1.864 1.696
3BN C15 C C 0.000 -5.613 -3.057 2.471
3BN C22 C CR6 0.000 -7.032 -3.265 2.828
3BN C21 C CR16 0.000 -7.892 -2.171 2.946
3BN H21 H H 0.000 -7.521 -1.168 2.780
3BN C20 C CR16 0.000 -9.216 -2.372 3.276
3BN H20 H H 0.000 -9.887 -1.526 3.360
3BN C19 C CR16 0.000 -9.691 -3.653 3.498
3BN H19 H H 0.000 -10.731 -3.805 3.761
3BN C18 C CR16 0.000 -8.842 -4.742 3.388
3BN H18 H H 0.000 -9.219 -5.741 3.563
3BN C17 C CR16 0.000 -7.517 -4.555 3.055
3BN H17 H H 0.000 -6.854 -5.407 2.970
3BN O4 O O 0.000 -4.776 -3.868 2.812
3BN C10 C CR16 0.000 -6.160 -1.169 0.945
3BN H10 H H 0.000 -7.190 -1.503 0.927
3BN C14 C CR16 0.000 -4.451 0.386 0.243
3BN H14 H H 0.000 -4.154 1.260 -0.322
3BN C9 C CR6 0.000 -5.779 -0.043 0.218
3BN C7 C C 0.000 -6.780 0.697 -0.580
3BN O2 O O 0.000 -6.446 1.678 -1.214
3BN N2 N NH1 0.000 -8.063 0.282 -0.604
3BN HN2 H H 0.000 -8.340 -0.534 -0.076
3BN C6 C CH1 0.000 -9.055 1.015 -1.395
3BN H6 H H 0.000 -8.582 1.401 -2.309
3BN C8 C CH2 0.000 -10.201 0.075 -1.771
3BN H81 H H 0.000 -10.983 0.642 -2.281
3BN H82 H H 0.000 -10.613 -0.376 -0.866
3BN C29 C CR6 0.000 -9.686 -1.007 -2.684
3BN C28 C CR16 0.000 -9.702 -0.822 -4.054
3BN H28 H H 0.000 -10.090 0.099 -4.471
3BN C27 C CR16 0.000 -9.224 -1.813 -4.891
3BN H27 H H 0.000 -9.229 -1.664 -5.964
3BN C26 C CR16 0.000 -8.739 -2.992 -4.358
3BN H26 H H 0.000 -8.368 -3.770 -5.014
3BN C25 C CR16 0.000 -8.728 -3.180 -2.989
3BN H25 H H 0.000 -8.348 -4.104 -2.572
3BN C24 C CR16 0.000 -9.201 -2.187 -2.151
3BN H24 H H 0.000 -9.192 -2.333 -1.078
3BN C5 C CH1 0.000 -9.601 2.183 -0.571
3BN H5 H H 0.000 -10.074 1.797 0.343
3BN O3 O OH1 0.000 -10.568 2.898 -1.342
3BN HO3 H H 0.000 -10.151 3.237 -2.146
3BN C4 C CH2 0.000 -8.453 3.123 -0.193
3BN H41 H H 0.000 -8.041 3.574 -1.098
3BN H42 H H 0.000 -7.673 2.556 0.318
3BN N1 N NH1 0.000 -8.957 4.178 0.696
3BN HN1 H H 0.000 -9.906 4.289 1.023
3BN C2 C CH1 0.000 -7.812 5.040 1.017
3BN H2 H H 0.000 -6.888 4.864 0.449
3BN C3 C CH2 0.000 -7.648 5.483 2.473
3BN H31 H H 0.000 -6.715 5.828 2.924
3BN H32 H H 0.000 -8.413 5.393 3.247
3BN C1 C CH2 0.000 -8.107 6.488 1.414
3BN H12A H H 0.000 -7.449 7.161 0.859
3BN H11 H H 0.000 -9.147 6.726 1.182
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
3BN O6 n/a S1 START
3BN S1 O6 N3 .
3BN O5 S1 . .
3BN C23 S1 H231 .
3BN H233 C23 . .
3BN H232 C23 . .
3BN H231 C23 . .
3BN N3 S1 C13 .
3BN C16 N3 H161 .
3BN H163 C16 . .
3BN H162 C16 . .
3BN H161 C16 . .
3BN C13 N3 C14 .
3BN C12 C13 C11 .
3BN H12 C12 . .
3BN C11 C12 C10 .
3BN C15 C11 O4 .
3BN C22 C15 C17 .
3BN C21 C22 C20 .
3BN H21 C21 . .
3BN C20 C21 C19 .
3BN H20 C20 . .
3BN C19 C20 C18 .
3BN H19 C19 . .
3BN C18 C19 H18 .
3BN H18 C18 . .
3BN C17 C22 H17 .
3BN H17 C17 . .
3BN O4 C15 . .
3BN C10 C11 H10 .
3BN H10 C10 . .
3BN C14 C13 C9 .
3BN H14 C14 . .
3BN C9 C14 C7 .
3BN C7 C9 N2 .
3BN O2 C7 . .
3BN N2 C7 C6 .
3BN HN2 N2 . .
3BN C6 N2 C5 .
3BN H6 C6 . .
3BN C8 C6 C29 .
3BN H81 C8 . .
3BN H82 C8 . .
3BN C29 C8 C24 .
3BN C28 C29 C27 .
3BN H28 C28 . .
3BN C27 C28 C26 .
3BN H27 C27 . .
3BN C26 C27 C25 .
3BN H26 C26 . .
3BN C25 C26 H25 .
3BN H25 C25 . .
3BN C24 C29 H24 .
3BN H24 C24 . .
3BN C5 C6 C4 .
3BN H5 C5 . .
3BN O3 C5 HO3 .
3BN HO3 O3 . .
3BN C4 C5 N1 .
3BN H41 C4 . .
3BN H42 C4 . .
3BN N1 C4 C2 .
3BN HN1 N1 . .
3BN C2 N1 C3 .
3BN H2 C2 . .
3BN C3 C2 C1 .
3BN H31 C3 . .
3BN H32 C3 . .
3BN C1 C3 H11 .
3BN H12A C1 . .
3BN H11 C1 . END
3BN C1 C2 . ADD
3BN C9 C10 . ADD
3BN C17 C18 . ADD
3BN 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
3BN C1 C2 single 1.524 0.020
3BN C1 C3 single 1.524 0.020
3BN H11 C1 single 1.092 0.020
3BN H12A C1 single 1.092 0.020
3BN C3 C2 single 1.524 0.020
3BN C2 N1 single 1.450 0.020
3BN H2 C2 single 1.099 0.020
3BN H31 C3 single 1.092 0.020
3BN H32 C3 single 1.092 0.020
3BN N1 C4 single 1.450 0.020
3BN HN1 N1 single 1.010 0.020
3BN C4 C5 single 1.524 0.020
3BN H41 C4 single 1.092 0.020
3BN H42 C4 single 1.092 0.020
3BN C5 C6 single 1.524 0.020
3BN O3 C5 single 1.432 0.020
3BN H5 C5 single 1.099 0.020
3BN C6 N2 single 1.450 0.020
3BN C8 C6 single 1.524 0.020
3BN H6 C6 single 1.099 0.020
3BN N2 C7 single 1.330 0.020
3BN HN2 N2 single 1.010 0.020
3BN O2 C7 double 1.220 0.020
3BN C7 C9 single 1.500 0.020
3BN HO3 O3 single 0.967 0.020
3BN C29 C8 single 1.511 0.020
3BN H81 C8 single 1.092 0.020
3BN H82 C8 single 1.092 0.020
3BN C9 C10 single 1.390 0.020
3BN C9 C14 double 1.390 0.020
3BN C10 C11 double 1.390 0.020
3BN H10 C10 single 1.083 0.020
3BN C11 C12 single 1.390 0.020
3BN C15 C11 single 1.500 0.020
3BN C12 C13 double 1.390 0.020
3BN H12 C12 single 1.083 0.020
3BN C14 C13 single 1.390 0.020
3BN C13 N3 single 1.400 0.020
3BN H14 C14 single 1.083 0.020
3BN O4 C15 double 1.220 0.020
3BN C22 C15 single 1.500 0.020
3BN C16 N3 single 1.455 0.020
3BN N3 S1 single 1.520 0.020
3BN H161 C16 single 1.059 0.020
3BN H162 C16 single 1.059 0.020
3BN H163 C16 single 1.059 0.020
3BN C17 C18 double 1.390 0.020
3BN C17 C22 single 1.390 0.020
3BN H17 C17 single 1.083 0.020
3BN C18 C19 single 1.390 0.020
3BN H18 C18 single 1.083 0.020
3BN C19 C20 double 1.390 0.020
3BN H19 C19 single 1.083 0.020
3BN C20 C21 single 1.390 0.020
3BN H20 C20 single 1.083 0.020
3BN C21 C22 double 1.390 0.020
3BN H21 C21 single 1.083 0.020
3BN C23 S1 single 1.662 0.020
3BN O5 S1 double 1.436 0.020
3BN S1 O6 double 1.436 0.020
3BN H231 C23 single 1.059 0.020
3BN H232 C23 single 1.059 0.020
3BN H233 C23 single 1.059 0.020
3BN C24 C25 double 1.390 0.020
3BN C24 C29 single 1.390 0.020
3BN H24 C24 single 1.083 0.020
3BN C25 C26 single 1.390 0.020
3BN H25 C25 single 1.083 0.020
3BN C26 C27 double 1.390 0.020
3BN H26 C26 single 1.083 0.020
3BN C27 C28 single 1.390 0.020
3BN H27 C27 single 1.083 0.020
3BN C28 C29 double 1.390 0.020
3BN H28 C28 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
3BN O6 S1 O5 109.500 3.000
3BN O6 S1 C23 109.500 3.000
3BN O6 S1 N3 109.500 3.000
3BN O5 S1 C23 109.500 3.000
3BN O5 S1 N3 109.500 3.000
3BN C23 S1 N3 109.500 3.000
3BN S1 C23 H233 109.500 3.000
3BN S1 C23 H232 109.500 3.000
3BN S1 C23 H231 109.500 3.000
3BN H233 C23 H232 109.470 3.000
3BN H233 C23 H231 109.470 3.000
3BN H232 C23 H231 109.470 3.000
3BN S1 N3 C16 120.000 3.000
3BN S1 N3 C13 120.000 3.000
3BN C16 N3 C13 120.000 3.000
3BN N3 C16 H163 109.470 3.000
3BN N3 C16 H162 109.470 3.000
3BN N3 C16 H161 109.470 3.000
3BN H163 C16 H162 109.470 3.000
3BN H163 C16 H161 109.470 3.000
3BN H162 C16 H161 109.470 3.000
3BN N3 C13 C12 120.000 3.000
3BN N3 C13 C14 120.000 3.000
3BN C12 C13 C14 120.000 3.000
3BN C13 C12 H12 120.000 3.000
3BN C13 C12 C11 120.000 3.000
3BN H12 C12 C11 120.000 3.000
3BN C12 C11 C15 120.000 3.000
3BN C12 C11 C10 120.000 3.000
3BN C15 C11 C10 120.000 3.000
3BN C11 C15 C22 120.000 3.000
3BN C11 C15 O4 120.500 3.000
3BN C22 C15 O4 120.500 3.000
3BN C15 C22 C21 120.000 3.000
3BN C15 C22 C17 120.000 3.000
3BN C21 C22 C17 120.000 3.000
3BN C22 C21 H21 120.000 3.000
3BN C22 C21 C20 120.000 3.000
3BN H21 C21 C20 120.000 3.000
3BN C21 C20 H20 120.000 3.000
3BN C21 C20 C19 120.000 3.000
3BN H20 C20 C19 120.000 3.000
3BN C20 C19 H19 120.000 3.000
3BN C20 C19 C18 120.000 3.000
3BN H19 C19 C18 120.000 3.000
3BN C19 C18 H18 120.000 3.000
3BN C19 C18 C17 120.000 3.000
3BN H18 C18 C17 120.000 3.000
3BN C22 C17 H17 120.000 3.000
3BN C22 C17 C18 120.000 3.000
3BN H17 C17 C18 120.000 3.000
3BN C11 C10 H10 120.000 3.000
3BN C11 C10 C9 120.000 3.000
3BN H10 C10 C9 120.000 3.000
3BN C13 C14 H14 120.000 3.000
3BN C13 C14 C9 120.000 3.000
3BN H14 C14 C9 120.000 3.000
3BN C14 C9 C7 120.000 3.000
3BN C14 C9 C10 120.000 3.000
3BN C7 C9 C10 120.000 3.000
3BN C9 C7 O2 120.500 3.000
3BN C9 C7 N2 120.000 3.000
3BN O2 C7 N2 123.000 3.000
3BN C7 N2 HN2 120.000 3.000
3BN C7 N2 C6 121.500 3.000
3BN HN2 N2 C6 118.500 3.000
3BN N2 C6 H6 108.550 3.000
3BN N2 C6 C8 110.000 3.000
3BN N2 C6 C5 110.000 3.000
3BN H6 C6 C8 108.340 3.000
3BN H6 C6 C5 108.340 3.000
3BN C8 C6 C5 111.000 3.000
3BN C6 C8 H81 109.470 3.000
3BN C6 C8 H82 109.470 3.000
3BN C6 C8 C29 109.470 3.000
3BN H81 C8 H82 107.900 3.000
3BN H81 C8 C29 109.470 3.000
3BN H82 C8 C29 109.470 3.000
3BN C8 C29 C28 120.000 3.000
3BN C8 C29 C24 120.000 3.000
3BN C28 C29 C24 120.000 3.000
3BN C29 C28 H28 120.000 3.000
3BN C29 C28 C27 120.000 3.000
3BN H28 C28 C27 120.000 3.000
3BN C28 C27 H27 120.000 3.000
3BN C28 C27 C26 120.000 3.000
3BN H27 C27 C26 120.000 3.000
3BN C27 C26 H26 120.000 3.000
3BN C27 C26 C25 120.000 3.000
3BN H26 C26 C25 120.000 3.000
3BN C26 C25 H25 120.000 3.000
3BN C26 C25 C24 120.000 3.000
3BN H25 C25 C24 120.000 3.000
3BN C29 C24 H24 120.000 3.000
3BN C29 C24 C25 120.000 3.000
3BN H24 C24 C25 120.000 3.000
3BN C6 C5 H5 108.340 3.000
3BN C6 C5 O3 109.470 3.000
3BN C6 C5 C4 111.000 3.000
3BN H5 C5 O3 109.470 3.000
3BN H5 C5 C4 108.340 3.000
3BN O3 C5 C4 109.470 3.000
3BN C5 O3 HO3 109.470 3.000
3BN C5 C4 H41 109.470 3.000
3BN C5 C4 H42 109.470 3.000
3BN C5 C4 N1 110.000 3.000
3BN H41 C4 H42 107.900 3.000
3BN H41 C4 N1 109.470 3.000
3BN H42 C4 N1 109.470 3.000
3BN C4 N1 HN1 118.500 3.000
3BN C4 N1 C2 120.000 3.000
3BN HN1 N1 C2 118.500 3.000
3BN N1 C2 H2 108.550 3.000
3BN N1 C2 C3 110.000 3.000
3BN N1 C2 C1 110.000 3.000
3BN H2 C2 C3 108.340 3.000
3BN H2 C2 C1 108.340 3.000
3BN C3 C2 C1 60.000 3.000
3BN C2 C3 H31 109.470 3.000
3BN C2 C3 H32 109.470 3.000
3BN C2 C3 C1 60.000 3.000
3BN H31 C3 H32 107.900 3.000
3BN H31 C3 C1 109.470 3.000
3BN H32 C3 C1 109.470 3.000
3BN C3 C1 H12A 109.470 3.000
3BN C3 C1 H11 109.470 3.000
3BN C3 C1 C2 60.000 3.000
3BN H12A C1 H11 107.900 3.000
3BN H12A C1 C2 109.470 3.000
3BN H11 C1 C2 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
3BN var_1 O6 S1 C23 H231 169.732 20.000 1
3BN var_2 O6 S1 N3 C13 149.525 20.000 1
3BN var_3 S1 N3 C16 H161 -179.983 20.000 1
3BN var_4 S1 N3 C13 C14 -121.608 20.000 1
3BN CONST_1 N3 C13 C12 C11 180.000 0.000 0
3BN CONST_2 C13 C12 C11 C10 0.000 0.000 0
3BN var_5 C12 C11 C15 O4 -20.374 20.000 1
3BN var_6 C11 C15 C22 C17 154.149 20.000 1
3BN CONST_3 C15 C22 C21 C20 180.000 0.000 0
3BN CONST_4 C22 C21 C20 C19 0.000 0.000 0
3BN CONST_5 C21 C20 C19 C18 0.000 0.000 0
3BN CONST_6 C20 C19 C18 C17 0.000 0.000 0
3BN CONST_7 C15 C22 C17 C18 180.000 0.000 0
3BN CONST_8 C22 C17 C18 C19 0.000 0.000 0
3BN CONST_9 C12 C11 C10 C9 0.000 0.000 0
3BN CONST_10 N3 C13 C14 C9 180.000 0.000 0
3BN CONST_11 C13 C14 C9 C7 180.000 0.000 0
3BN CONST_12 C14 C9 C10 C11 0.000 0.000 0
3BN var_7 C14 C9 C7 N2 179.991 20.000 1
3BN CONST_13 C9 C7 N2 C6 180.000 0.000 0
3BN var_8 C7 N2 C6 C5 -85.028 20.000 3
3BN var_9 N2 C6 C8 C29 -65.058 20.000 3
3BN var_10 C6 C8 C29 C24 90.011 20.000 2
3BN CONST_14 C8 C29 C28 C27 180.000 0.000 0
3BN CONST_15 C29 C28 C27 C26 0.000 0.000 0
3BN CONST_16 C28 C27 C26 C25 0.000 0.000 0
3BN CONST_17 C27 C26 C25 C24 0.000 0.000 0
3BN CONST_18 C8 C29 C24 C25 180.000 0.000 0
3BN CONST_19 C29 C24 C25 C26 0.000 0.000 0
3BN var_11 N2 C6 C5 C4 60.023 20.000 3
3BN var_12 C6 C5 O3 HO3 -60.035 20.000 1
3BN var_13 C6 C5 C4 N1 -175.036 20.000 3
3BN var_14 C5 C4 N1 C2 -179.971 20.000 3
3BN var_15 C4 N1 C2 C3 -136.320 20.000 3
3BN var_16 N1 C2 C3 C1 -107.519 20.000 3
3BN var_17 C3 C1 C2 N1 107.460 20.000 3
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
3BN chir_01 C2 C1 C3 N1 negativ
3BN chir_02 C5 C4 C6 O3 positiv
3BN chir_03 C6 C5 N2 C8 negativ
3BN chir_04 S1 N3 C23 O5 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
3BN plan-1 N1 0.020
3BN plan-1 C2 0.020
3BN plan-1 C4 0.020
3BN plan-1 HN1 0.020
3BN plan-2 N2 0.020
3BN plan-2 C6 0.020
3BN plan-2 C7 0.020
3BN plan-2 HN2 0.020
3BN plan-3 C7 0.020
3BN plan-3 N2 0.020
3BN plan-3 O2 0.020
3BN plan-3 C9 0.020
3BN plan-3 HN2 0.020
3BN plan-4 C9 0.020
3BN plan-4 C7 0.020
3BN plan-4 C10 0.020
3BN plan-4 C14 0.020
3BN plan-4 C11 0.020
3BN plan-4 C12 0.020
3BN plan-4 C13 0.020
3BN plan-4 H10 0.020
3BN plan-4 C15 0.020
3BN plan-4 H12 0.020
3BN plan-4 N3 0.020
3BN plan-4 H14 0.020
3BN plan-5 C15 0.020
3BN plan-5 C11 0.020
3BN plan-5 O4 0.020
3BN plan-5 C22 0.020
3BN plan-6 N3 0.020
3BN plan-6 C13 0.020
3BN plan-6 C16 0.020
3BN plan-6 S1 0.020
3BN plan-7 C17 0.020
3BN plan-7 C18 0.020
3BN plan-7 C22 0.020
3BN plan-7 H17 0.020
3BN plan-7 C19 0.020
3BN plan-7 C20 0.020
3BN plan-7 C21 0.020
3BN plan-7 H18 0.020
3BN plan-7 H19 0.020
3BN plan-7 H20 0.020
3BN plan-7 H21 0.020
3BN plan-7 C15 0.020
3BN plan-8 C24 0.020
3BN plan-8 C25 0.020
3BN plan-8 C29 0.020
3BN plan-8 H24 0.020
3BN plan-8 C26 0.020
3BN plan-8 C27 0.020
3BN plan-8 C28 0.020
3BN plan-8 H25 0.020
3BN plan-8 H26 0.020
3BN plan-8 H27 0.020
3BN plan-8 H28 0.020
3BN plan-8 C8 0.020
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