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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
DBO DBO 'N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-' non-polymer 70 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBO
#
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
DBO O46 O O 0.000 0.000 0.000 0.000
DBO C45 C C 0.000 -1.158 0.237 0.273
DBO N1 N NH1 0.000 -2.149 -0.396 -0.385
DBO HN1 H H 0.000 -3.110 -0.253 -0.109
DBO C3 C CH1 0.000 -1.832 -1.293 -1.499
DBO H3 H H 0.000 -0.966 -0.900 -2.050
DBO C31 C CH2 0.000 -1.502 -2.684 -0.955
DBO H311 H H 0.000 -1.354 -3.374 -1.789
DBO H312 H H 0.000 -2.328 -3.037 -0.335
DBO C34 C CR6 0.000 -0.244 -2.616 -0.128
DBO C43 C CR16 0.000 0.987 -2.817 -0.725
DBO H43 H H 0.000 1.047 -3.026 -1.786
DBO C41 C CR16 0.000 2.141 -2.749 0.033
DBO H41 H H 0.000 3.106 -2.899 -0.435
DBO C39 C CR16 0.000 2.064 -2.490 1.389
DBO H39 H H 0.000 2.968 -2.441 1.983
DBO C37 C CR16 0.000 0.832 -2.295 1.986
DBO H37 H H 0.000 0.772 -2.092 3.048
DBO C35 C CR16 0.000 -0.322 -2.358 1.228
DBO H35 H H 0.000 -1.286 -2.206 1.696
DBO C5 C CH1 0.000 -3.035 -1.385 -2.440
DBO H5 H H 0.000 -3.328 -0.375 -2.760
DBO C9 C CH2 0.000 -2.663 -2.220 -3.665
DBO H91 H H 0.000 -2.457 -3.247 -3.356
DBO H92 H H 0.000 -1.772 -1.798 -4.136
DBO N12 N NH1 0.000 -3.777 -2.209 -4.623
DBO H12 H H 0.000 -4.661 -1.733 -4.514
DBO C14 C CH2 0.000 -3.356 -3.025 -5.770
DBO H141 H H 0.000 -3.142 -4.042 -5.434
DBO H142 H H 0.000 -2.457 -2.592 -6.213
DBO C17 C CR6 0.000 -4.460 -3.055 -6.796
DBO C25 C CR16 0.000 -4.506 -2.097 -7.790
DBO H25 H H 0.000 -3.750 -1.323 -7.830
DBO C23 C CR16 0.000 -5.518 -2.125 -8.732
DBO H23 H H 0.000 -5.553 -1.374 -9.511
DBO C21 C CR16 0.000 -6.483 -3.113 -8.679
DBO H21 H H 0.000 -7.277 -3.135 -9.416
DBO C20 C CR6 0.000 -6.436 -4.074 -7.685
DBO C27 C CH3 0.000 -7.489 -5.151 -7.627
DBO H273 H H 0.000 -7.634 -5.449 -6.622
DBO H272 H H 0.000 -8.398 -4.776 -8.019
DBO H271 H H 0.000 -7.173 -5.983 -8.201
DBO C18 C CR16 0.000 -5.428 -4.041 -6.741
DBO H18 H H 0.000 -5.396 -4.788 -5.957
DBO O7 O OH1 0.000 -4.127 -2.003 -1.756
DBO HO7 H H 0.000 -3.869 -2.891 -1.474
DBO C47 C C 0.000 -1.481 1.218 1.323
DBO C62 C CR6 0.000 -2.890 1.587 1.514
DBO C63 C CR16 0.000 -3.754 1.739 0.330
DBO H63 H H 0.000 -3.345 1.574 -0.659
DBO C65 C CR16 0.000 -5.017 2.072 0.468
DBO H65 H H 0.000 -5.648 2.184 -0.405
DBO C67 C CR16 0.000 -5.572 2.293 1.814
DBO H67 H H 0.000 -6.612 2.569 1.934
DBO C69 C CR16 0.000 -4.802 2.155 2.870
DBO H69 H H 0.000 -5.212 2.319 3.859
DBO C61 C CR6 0.000 -3.380 1.778 2.717
DBO O60 O O2 0.000 -2.628 1.640 3.829
DBO C51 C CR6 0.000 -1.706 2.623 3.914
DBO C52 C CR16 0.000 -1.860 3.641 4.976
DBO H52 H H 0.000 -2.706 3.592 5.650
DBO C54 C CR16 0.000 -0.976 4.603 5.108
DBO H54 H H 0.000 -1.093 5.344 5.889
DBO C56 C CR16 0.000 0.176 4.673 4.192
DBO H56 H H 0.000 0.908 5.464 4.299
DBO C58 C CR16 0.000 0.311 3.772 3.245
DBO H58 H H 0.000 1.157 3.822 2.571
DBO C50 C CR6 0.000 -0.686 2.693 3.096
DBO C48 C C1 0.000 -0.505 1.707 2.022
DBO H48 H H 0.000 0.494 1.372 1.803
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
DBO O46 n/a C45 START
DBO C45 O46 C47 .
DBO N1 C45 C3 .
DBO HN1 N1 . .
DBO C3 N1 C5 .
DBO H3 C3 . .
DBO C31 C3 C34 .
DBO H311 C31 . .
DBO H312 C31 . .
DBO C34 C31 C43 .
DBO C43 C34 C41 .
DBO H43 C43 . .
DBO C41 C43 C39 .
DBO H41 C41 . .
DBO C39 C41 C37 .
DBO H39 C39 . .
DBO C37 C39 C35 .
DBO H37 C37 . .
DBO C35 C37 H35 .
DBO H35 C35 . .
DBO C5 C3 O7 .
DBO H5 C5 . .
DBO C9 C5 N12 .
DBO H91 C9 . .
DBO H92 C9 . .
DBO N12 C9 C14 .
DBO H12 N12 . .
DBO C14 N12 C17 .
DBO H141 C14 . .
DBO H142 C14 . .
DBO C17 C14 C25 .
DBO C25 C17 C23 .
DBO H25 C25 . .
DBO C23 C25 C21 .
DBO H23 C23 . .
DBO C21 C23 C20 .
DBO H21 C21 . .
DBO C20 C21 C18 .
DBO C27 C20 H271 .
DBO H273 C27 . .
DBO H272 C27 . .
DBO H271 C27 . .
DBO C18 C20 H18 .
DBO H18 C18 . .
DBO O7 C5 HO7 .
DBO HO7 O7 . .
DBO C47 C45 C62 .
DBO C62 C47 C63 .
DBO C63 C62 C65 .
DBO H63 C63 . .
DBO C65 C63 C67 .
DBO H65 C65 . .
DBO C67 C65 C69 .
DBO H67 C67 . .
DBO C69 C67 C61 .
DBO H69 C69 . .
DBO C61 C69 O60 .
DBO O60 C61 C51 .
DBO C51 O60 C52 .
DBO C52 C51 C54 .
DBO H52 C52 . .
DBO C54 C52 C56 .
DBO H54 C54 . .
DBO C56 C54 C58 .
DBO H56 C56 . .
DBO C58 C56 C50 .
DBO H58 C58 . .
DBO C50 C58 C48 .
DBO C48 C50 H48 .
DBO H48 C48 . END
DBO C17 C18 . ADD
DBO C34 C35 . ADD
DBO C47 C48 . ADD
DBO C50 C51 . ADD
DBO C61 C62 . 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
DBO C3 N1 single 1.450 0.020
DBO N1 C45 single 1.330 0.020
DBO HN1 N1 single 1.010 0.020
DBO C5 C3 single 1.524 0.020
DBO C31 C3 single 1.524 0.020
DBO H3 C3 single 1.099 0.020
DBO O7 C5 single 1.432 0.020
DBO C9 C5 single 1.524 0.020
DBO H5 C5 single 1.099 0.020
DBO HO7 O7 single 0.967 0.020
DBO N12 C9 single 1.450 0.020
DBO H91 C9 single 1.092 0.020
DBO H92 C9 single 1.092 0.020
DBO C14 N12 single 1.450 0.020
DBO H12 N12 single 1.010 0.020
DBO C17 C14 single 1.511 0.020
DBO H141 C14 single 1.092 0.020
DBO H142 C14 single 1.092 0.020
DBO C17 C18 double 1.390 0.020
DBO C25 C17 single 1.390 0.020
DBO C18 C20 single 1.390 0.020
DBO H18 C18 single 1.083 0.020
DBO C20 C21 double 1.390 0.020
DBO C27 C20 single 1.506 0.020
DBO C21 C23 single 1.390 0.020
DBO H21 C21 single 1.083 0.020
DBO C23 C25 double 1.390 0.020
DBO H23 C23 single 1.083 0.020
DBO H25 C25 single 1.083 0.020
DBO H271 C27 single 1.059 0.020
DBO H272 C27 single 1.059 0.020
DBO H273 C27 single 1.059 0.020
DBO C34 C31 single 1.511 0.020
DBO H311 C31 single 1.092 0.020
DBO H312 C31 single 1.092 0.020
DBO C34 C35 double 1.390 0.020
DBO C43 C34 single 1.390 0.020
DBO C35 C37 single 1.390 0.020
DBO H35 C35 single 1.083 0.020
DBO C37 C39 double 1.390 0.020
DBO H37 C37 single 1.083 0.020
DBO C39 C41 single 1.390 0.020
DBO H39 C39 single 1.083 0.020
DBO C41 C43 double 1.390 0.020
DBO H41 C41 single 1.083 0.020
DBO H43 C43 single 1.083 0.020
DBO C45 O46 double 1.220 0.020
DBO C47 C45 single 1.460 0.020
DBO C47 C48 double 1.340 0.020
DBO C62 C47 single 1.500 0.020
DBO C48 C50 single 1.480 0.020
DBO H48 C48 single 1.077 0.020
DBO C50 C51 double 1.487 0.020
DBO C50 C58 single 1.390 0.020
DBO C52 C51 single 1.390 0.020
DBO C51 O60 single 1.370 0.020
DBO C54 C52 double 1.390 0.020
DBO H52 C52 single 1.083 0.020
DBO C56 C54 single 1.390 0.020
DBO H54 C54 single 1.083 0.020
DBO C58 C56 double 1.390 0.020
DBO H56 C56 single 1.083 0.020
DBO H58 C58 single 1.083 0.020
DBO O60 C61 single 1.370 0.020
DBO C61 C62 double 1.487 0.020
DBO C61 C69 single 1.390 0.020
DBO C63 C62 single 1.390 0.020
DBO C65 C63 double 1.390 0.020
DBO H63 C63 single 1.083 0.020
DBO C67 C65 single 1.390 0.020
DBO H65 C65 single 1.083 0.020
DBO C69 C67 double 1.390 0.020
DBO H67 C67 single 1.083 0.020
DBO H69 C69 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
DBO O46 C45 N1 123.000 3.000
DBO O46 C45 C47 120.500 3.000
DBO N1 C45 C47 120.000 3.000
DBO C45 N1 HN1 120.000 3.000
DBO C45 N1 C3 121.500 3.000
DBO HN1 N1 C3 118.500 3.000
DBO N1 C3 H3 108.550 3.000
DBO N1 C3 C31 110.000 3.000
DBO N1 C3 C5 110.000 3.000
DBO H3 C3 C31 108.340 3.000
DBO H3 C3 C5 108.340 3.000
DBO C31 C3 C5 111.000 3.000
DBO C3 C31 H311 109.470 3.000
DBO C3 C31 H312 109.470 3.000
DBO C3 C31 C34 109.470 3.000
DBO H311 C31 H312 107.900 3.000
DBO H311 C31 C34 109.470 3.000
DBO H312 C31 C34 109.470 3.000
DBO C31 C34 C43 120.000 3.000
DBO C31 C34 C35 120.000 3.000
DBO C43 C34 C35 120.000 3.000
DBO C34 C43 H43 120.000 3.000
DBO C34 C43 C41 120.000 3.000
DBO H43 C43 C41 120.000 3.000
DBO C43 C41 H41 120.000 3.000
DBO C43 C41 C39 120.000 3.000
DBO H41 C41 C39 120.000 3.000
DBO C41 C39 H39 120.000 3.000
DBO C41 C39 C37 120.000 3.000
DBO H39 C39 C37 120.000 3.000
DBO C39 C37 H37 120.000 3.000
DBO C39 C37 C35 120.000 3.000
DBO H37 C37 C35 120.000 3.000
DBO C37 C35 H35 120.000 3.000
DBO C37 C35 C34 120.000 3.000
DBO H35 C35 C34 120.000 3.000
DBO C3 C5 H5 108.340 3.000
DBO C3 C5 C9 111.000 3.000
DBO C3 C5 O7 109.470 3.000
DBO H5 C5 C9 108.340 3.000
DBO H5 C5 O7 109.470 3.000
DBO C9 C5 O7 109.470 3.000
DBO C5 C9 H91 109.470 3.000
DBO C5 C9 H92 109.470 3.000
DBO C5 C9 N12 110.000 3.000
DBO H91 C9 H92 107.900 3.000
DBO H91 C9 N12 109.470 3.000
DBO H92 C9 N12 109.470 3.000
DBO C9 N12 H12 118.500 3.000
DBO C9 N12 C14 120.000 3.000
DBO H12 N12 C14 118.500 3.000
DBO N12 C14 H141 109.470 3.000
DBO N12 C14 H142 109.470 3.000
DBO N12 C14 C17 109.500 3.000
DBO H141 C14 H142 107.900 3.000
DBO H141 C14 C17 109.470 3.000
DBO H142 C14 C17 109.470 3.000
DBO C14 C17 C25 120.000 3.000
DBO C14 C17 C18 120.000 3.000
DBO C25 C17 C18 120.000 3.000
DBO C17 C25 H25 120.000 3.000
DBO C17 C25 C23 120.000 3.000
DBO H25 C25 C23 120.000 3.000
DBO C25 C23 H23 120.000 3.000
DBO C25 C23 C21 120.000 3.000
DBO H23 C23 C21 120.000 3.000
DBO C23 C21 H21 120.000 3.000
DBO C23 C21 C20 120.000 3.000
DBO H21 C21 C20 120.000 3.000
DBO C21 C20 C27 120.000 3.000
DBO C21 C20 C18 120.000 3.000
DBO C27 C20 C18 120.000 3.000
DBO C20 C27 H273 109.470 3.000
DBO C20 C27 H272 109.470 3.000
DBO C20 C27 H271 109.470 3.000
DBO H273 C27 H272 109.470 3.000
DBO H273 C27 H271 109.470 3.000
DBO H272 C27 H271 109.470 3.000
DBO C20 C18 H18 120.000 3.000
DBO C20 C18 C17 120.000 3.000
DBO H18 C18 C17 120.000 3.000
DBO C5 O7 HO7 109.470 3.000
DBO C45 C47 C62 120.000 3.000
DBO C45 C47 C48 120.000 3.000
DBO C62 C47 C48 120.000 3.000
DBO C47 C62 C63 120.000 3.000
DBO C47 C62 C61 120.000 3.000
DBO C63 C62 C61 120.000 3.000
DBO C62 C63 H63 120.000 3.000
DBO C62 C63 C65 120.000 3.000
DBO H63 C63 C65 120.000 3.000
DBO C63 C65 H65 120.000 3.000
DBO C63 C65 C67 120.000 3.000
DBO H65 C65 C67 120.000 3.000
DBO C65 C67 H67 120.000 3.000
DBO C65 C67 C69 120.000 3.000
DBO H67 C67 C69 120.000 3.000
DBO C67 C69 H69 120.000 3.000
DBO C67 C69 C61 120.000 3.000
DBO H69 C69 C61 120.000 3.000
DBO C69 C61 O60 120.000 3.000
DBO C69 C61 C62 120.000 3.000
DBO O60 C61 C62 120.000 3.000
DBO C61 O60 C51 120.000 3.000
DBO O60 C51 C52 120.000 3.000
DBO O60 C51 C50 120.000 3.000
DBO C52 C51 C50 120.000 3.000
DBO C51 C52 H52 120.000 3.000
DBO C51 C52 C54 120.000 3.000
DBO H52 C52 C54 120.000 3.000
DBO C52 C54 H54 120.000 3.000
DBO C52 C54 C56 120.000 3.000
DBO H54 C54 C56 120.000 3.000
DBO C54 C56 H56 120.000 3.000
DBO C54 C56 C58 120.000 3.000
DBO H56 C56 C58 120.000 3.000
DBO C56 C58 H58 120.000 3.000
DBO C56 C58 C50 120.000 3.000
DBO H58 C58 C50 120.000 3.000
DBO C58 C50 C48 120.000 3.000
DBO C58 C50 C51 120.000 3.000
DBO C48 C50 C51 120.000 3.000
DBO C50 C48 H48 120.000 3.000
DBO C50 C48 C47 120.000 3.000
DBO H48 C48 C47 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
DBO CONST_1 O46 C45 N1 C3 0.000 0.000 0
DBO var_1 C45 N1 C3 C5 -154.938 20.000 3
DBO var_2 N1 C3 C31 C34 -64.981 20.000 3
DBO var_3 C3 C31 C34 C43 -90.255 20.000 2
DBO CONST_2 C31 C34 C35 C37 180.000 0.000 0
DBO CONST_3 C31 C34 C43 C41 180.000 0.000 0
DBO CONST_4 C34 C43 C41 C39 0.000 0.000 0
DBO CONST_5 C43 C41 C39 C37 0.000 0.000 0
DBO CONST_6 C41 C39 C37 C35 0.000 0.000 0
DBO CONST_7 C39 C37 C35 C34 0.000 0.000 0
DBO var_4 N1 C3 C5 O7 -65.012 20.000 3
DBO var_5 C3 C5 C9 N12 -175.041 20.000 3
DBO var_6 C5 C9 N12 C14 -180.000 20.000 3
DBO var_7 C9 N12 C14 C17 -179.975 20.000 3
DBO var_8 N12 C14 C17 C25 90.010 20.000 2
DBO CONST_8 C14 C17 C18 C20 180.000 0.000 0
DBO CONST_9 C14 C17 C25 C23 180.000 0.000 0
DBO CONST_10 C17 C25 C23 C21 0.000 0.000 0
DBO CONST_11 C25 C23 C21 C20 0.000 0.000 0
DBO CONST_12 C23 C21 C20 C18 0.000 0.000 0
DBO var_9 C21 C20 C27 H271 90.030 20.000 1
DBO CONST_13 C21 C20 C18 C17 0.000 0.000 0
DBO var_10 C3 C5 O7 HO7 -59.972 20.000 1
DBO var_11 O46 C45 C47 C62 173.112 20.000 1
DBO CONST_14 C45 C47 C48 C50 179.861 0.000 0
DBO var_12 C45 C47 C62 C63 -38.578 20.000 1
DBO CONST_15 C47 C62 C63 C65 180.000 0.000 0
DBO CONST_16 C62 C63 C65 C67 0.000 0.000 0
DBO CONST_17 C63 C65 C67 C69 0.000 0.000 0
DBO CONST_18 C65 C67 C69 C61 0.000 0.000 0
DBO CONST_19 C67 C69 C61 O60 180.000 0.000 0
DBO CONST_20 C69 C61 C62 C47 180.000 0.000 0
DBO var_13 C69 C61 O60 C51 -110.935 20.000 1
DBO var_14 C61 O60 C51 C52 110.897 20.000 1
DBO CONST_21 O60 C51 C52 C54 180.000 0.000 0
DBO CONST_22 C51 C52 C54 C56 0.000 0.000 0
DBO CONST_23 C52 C54 C56 C58 0.000 0.000 0
DBO CONST_24 C54 C56 C58 C50 0.000 0.000 0
DBO CONST_25 C56 C58 C50 C48 180.000 0.000 0
DBO CONST_26 C58 C50 C51 O60 180.000 0.000 0
DBO var_15 C58 C50 C48 C47 -141.579 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
DBO chir_01 C3 N1 C5 C31 positiv
DBO chir_02 C5 C3 O7 C9 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
DBO plan-1 N1 0.020
DBO plan-1 C3 0.020
DBO plan-1 C45 0.020
DBO plan-1 HN1 0.020
DBO plan-2 N12 0.020
DBO plan-2 C9 0.020
DBO plan-2 C14 0.020
DBO plan-2 H12 0.020
DBO plan-3 C17 0.020
DBO plan-3 C14 0.020
DBO plan-3 C18 0.020
DBO plan-3 C25 0.020
DBO plan-3 C20 0.020
DBO plan-3 C21 0.020
DBO plan-3 C23 0.020
DBO plan-3 H18 0.020
DBO plan-3 C27 0.020
DBO plan-3 H21 0.020
DBO plan-3 H23 0.020
DBO plan-3 H25 0.020
DBO plan-4 C34 0.020
DBO plan-4 C31 0.020
DBO plan-4 C35 0.020
DBO plan-4 C43 0.020
DBO plan-4 C37 0.020
DBO plan-4 C39 0.020
DBO plan-4 C41 0.020
DBO plan-4 H35 0.020
DBO plan-4 H37 0.020
DBO plan-4 H39 0.020
DBO plan-4 H41 0.020
DBO plan-4 H43 0.020
DBO plan-5 C45 0.020
DBO plan-5 N1 0.020
DBO plan-5 O46 0.020
DBO plan-5 C47 0.020
DBO plan-5 HN1 0.020
DBO plan-6 C47 0.020
DBO plan-6 C45 0.020
DBO plan-6 C48 0.020
DBO plan-6 C62 0.020
DBO plan-6 C50 0.020
DBO plan-6 H48 0.020
DBO plan-7 C50 0.020
DBO plan-7 C48 0.020
DBO plan-7 C51 0.020
DBO plan-7 C58 0.020
DBO plan-7 C52 0.020
DBO plan-7 C54 0.020
DBO plan-7 C56 0.020
DBO plan-7 O60 0.020
DBO plan-7 H52 0.020
DBO plan-7 H54 0.020
DBO plan-7 H56 0.020
DBO plan-7 H58 0.020
DBO plan-7 H48 0.020
DBO plan-8 C61 0.020
DBO plan-8 O60 0.020
DBO plan-8 C62 0.020
DBO plan-8 C69 0.020
DBO plan-8 C63 0.020
DBO plan-8 C65 0.020
DBO plan-8 C67 0.020
DBO plan-8 C47 0.020
DBO plan-8 H63 0.020
DBO plan-8 H65 0.020
DBO plan-8 H67 0.020
DBO plan-8 H69 0.020
# ------------------------------------------------------
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