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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
RBC RBC '"4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-N' non-polymer 70 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RBC
#
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
RBC CL CL CL 0.000 0.000 0.000 0.000
RBC CD C CR6 0.000 -1.124 -1.313 -0.168
RBC CE C CR16 0.000 -0.661 -2.604 -0.333
RBC HE H H 0.000 0.404 -2.797 -0.358
RBC CH C CR16 0.000 -1.554 -3.650 -0.467
RBC HH H H 0.000 -1.185 -4.660 -0.600
RBC CC C CR16 0.000 -2.918 -3.414 -0.432
RBC HC H H 0.000 -3.612 -4.239 -0.537
RBC CB C CR16 0.000 -3.395 -2.131 -0.263
RBC HB H H 0.000 -4.462 -1.948 -0.236
RBC CA C CR6 0.000 -2.499 -1.069 -0.126
RBC C9 C C 0.000 -3.002 0.308 0.056
RBC OI O O -0.500 -2.197 1.258 0.176
RBC O8 O O2 -0.500 -4.234 0.523 0.087
RBC C7 C CH2 0.000 -4.824 1.893 0.268
RBC H71 H H 0.000 -4.466 2.522 -0.550
RBC H72 H H 0.000 -4.461 2.290 1.217
RBC C6 C CR6 0.000 -6.331 1.881 0.271
RBC C1A C CR16 0.000 -7.019 1.719 1.459
RBC H1A H H 0.000 -6.475 1.602 2.388
RBC C1B C CR16 0.000 -8.401 1.708 1.462
RBC H1B H H 0.000 -8.940 1.583 2.393
RBC C5 C CR16 0.000 -7.026 2.029 -0.916
RBC H5 H H 0.000 -6.487 2.157 -1.846
RBC C4 C CR16 0.000 -8.408 2.014 -0.914
RBC H4 H H 0.000 -8.952 2.124 -1.843
RBC C3 C CR6 0.000 -9.096 1.858 0.276
RBC C2 C CH1 0.000 -10.603 1.845 0.279
RBC H2 H H 0.000 -10.967 1.711 1.307
RBC C1C C CH1 0.000 -11.132 3.169 -0.283
RBC H1C H H 0.000 -10.706 3.340 -1.282
RBC C21 C CH2 0.000 -10.730 4.316 0.646
RBC H211 H H 0.000 -9.647 4.306 0.788
RBC H212 H H 0.000 -11.223 4.191 1.612
RBC O31 O O2 0.000 -11.124 5.560 0.065
RBC C41 C CH3 0.000 -10.724 6.587 0.975
RBC H413 H H 0.000 -11.204 6.439 1.908
RBC H412 H H 0.000 -9.674 6.550 1.110
RBC H411 H H 0.000 -10.997 7.532 0.584
RBC C1D C CH2 0.000 -12.657 3.101 -0.382
RBC H1D1 H H 0.000 -13.037 4.054 -0.757
RBC H1D2 H H 0.000 -13.075 2.910 0.609
RBC N0 N NH1 0.000 -13.048 2.023 -1.296
RBC HN0 H H 0.000 -13.515 2.132 -2.185
RBC C1 C CH1 0.000 -11.108 0.695 -0.598
RBC H1 H H 0.000 -10.682 0.789 -1.607
RBC C11 C CH2 0.000 -12.635 0.757 -0.681
RBC H112 H H 0.000 -13.054 0.686 0.325
RBC H111 H H 0.000 -12.998 -0.077 -1.284
RBC O0 O O2 0.000 -10.711 -0.553 -0.027
RBC C12 C CH2 0.000 -10.551 -1.470 -1.111
RBC H121 H H 0.000 -9.788 -1.095 -1.796
RBC H122 H H 0.000 -11.499 -1.571 -1.644
RBC C13 C CR6 0.000 -10.130 -2.814 -0.573
RBC C19 C CR16 0.000 -8.805 -3.097 -0.439
RBC H19 H H 0.000 -8.061 -2.362 -0.721
RBC C18 C CR66 0.000 -8.409 -4.346 0.067
RBC C16 C CR66 0.000 -9.399 -5.299 0.420
RBC C15 C CR16 0.000 -10.757 -4.971 0.262
RBC H15 H H 0.000 -11.524 -5.688 0.528
RBC C14 C CR16 0.000 -11.102 -3.749 -0.225
RBC H14 H H 0.000 -12.149 -3.499 -0.345
RBC C24 C CR16 0.000 -7.052 -4.674 0.223
RBC H24 H H 0.000 -6.285 -3.957 -0.044
RBC C25 C CR16 0.000 -6.706 -5.896 0.711
RBC H25 H H 0.000 -5.659 -6.145 0.832
RBC C23 C CR16 0.000 -7.678 -6.831 1.058
RBC H23 H H 0.000 -7.375 -7.797 1.443
RBC C17 C CR16 0.000 -9.002 -6.550 0.921
RBC H17 H H 0.000 -9.746 -7.287 1.196
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
RBC CL n/a CD START
RBC CD CL CA .
RBC CE CD CH .
RBC HE CE . .
RBC CH CE CC .
RBC HH CH . .
RBC CC CH CB .
RBC HC CC . .
RBC CB CC HB .
RBC HB CB . .
RBC CA CD C9 .
RBC C9 CA O8 .
RBC OI C9 . .
RBC O8 C9 C7 .
RBC C7 O8 C6 .
RBC H71 C7 . .
RBC H72 C7 . .
RBC C6 C7 C5 .
RBC C1A C6 C1B .
RBC H1A C1A . .
RBC C1B C1A H1B .
RBC H1B C1B . .
RBC C5 C6 C4 .
RBC H5 C5 . .
RBC C4 C5 C3 .
RBC H4 C4 . .
RBC C3 C4 C2 .
RBC C2 C3 C1 .
RBC H2 C2 . .
RBC C1C C2 C1D .
RBC H1C C1C . .
RBC C21 C1C O31 .
RBC H211 C21 . .
RBC H212 C21 . .
RBC O31 C21 C41 .
RBC C41 O31 H411 .
RBC H413 C41 . .
RBC H412 C41 . .
RBC H411 C41 . .
RBC C1D C1C N0 .
RBC H1D1 C1D . .
RBC H1D2 C1D . .
RBC N0 C1D HN0 .
RBC HN0 N0 . .
RBC C1 C2 O0 .
RBC H1 C1 . .
RBC C11 C1 H111 .
RBC H112 C11 . .
RBC H111 C11 . .
RBC O0 C1 C12 .
RBC C12 O0 C13 .
RBC H121 C12 . .
RBC H122 C12 . .
RBC C13 C12 C19 .
RBC C19 C13 C18 .
RBC H19 C19 . .
RBC C18 C19 C24 .
RBC C16 C18 C15 .
RBC C15 C16 C14 .
RBC H15 C15 . .
RBC C14 C15 H14 .
RBC H14 C14 . .
RBC C24 C18 C25 .
RBC H24 C24 . .
RBC C25 C24 C23 .
RBC H25 C25 . .
RBC C23 C25 C17 .
RBC H23 C23 . .
RBC C17 C23 H17 .
RBC H17 C17 . END
RBC N0 C11 . ADD
RBC C13 C14 . ADD
RBC C16 C17 . ADD
RBC C3 C1B . ADD
RBC CA CB . 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
RBC N0 C11 single 1.450 0.020
RBC N0 C1D single 1.450 0.020
RBC HN0 N0 single 1.010 0.020
RBC C11 C1 single 1.524 0.020
RBC H111 C11 single 1.092 0.020
RBC H112 C11 single 1.092 0.020
RBC O0 C1 single 1.426 0.020
RBC C1 C2 single 1.524 0.020
RBC H1 C1 single 1.099 0.020
RBC C12 O0 single 1.426 0.020
RBC C13 C12 single 1.511 0.020
RBC H121 C12 single 1.092 0.020
RBC H122 C12 single 1.092 0.020
RBC C13 C14 double 1.390 0.020
RBC C19 C13 single 1.390 0.020
RBC C14 C15 single 1.390 0.020
RBC H14 C14 single 1.083 0.020
RBC C15 C16 double 1.390 0.020
RBC H15 C15 single 1.083 0.020
RBC C16 C17 single 1.390 0.020
RBC C16 C18 single 1.490 0.020
RBC C17 C23 double 1.390 0.020
RBC H17 C17 single 1.083 0.020
RBC C23 C25 single 1.390 0.020
RBC H23 C23 single 1.083 0.020
RBC C25 C24 double 1.390 0.020
RBC H25 C25 single 1.083 0.020
RBC C24 C18 single 1.390 0.020
RBC H24 C24 single 1.083 0.020
RBC C18 C19 double 1.390 0.020
RBC H19 C19 single 1.083 0.020
RBC C2 C3 single 1.480 0.020
RBC C1C C2 single 1.524 0.020
RBC H2 C2 single 1.099 0.020
RBC C3 C1B double 1.390 0.020
RBC C3 C4 single 1.390 0.020
RBC C1B C1A single 1.390 0.020
RBC H1B C1B single 1.083 0.020
RBC C1A C6 double 1.390 0.020
RBC H1A C1A single 1.083 0.020
RBC C5 C6 single 1.390 0.020
RBC C6 C7 single 1.511 0.020
RBC C4 C5 double 1.390 0.020
RBC H5 C5 single 1.083 0.020
RBC H4 C4 single 1.083 0.020
RBC C7 O8 single 1.426 0.020
RBC H71 C7 single 1.092 0.020
RBC H72 C7 single 1.092 0.020
RBC O8 C9 deloc 1.454 0.020
RBC OI C9 deloc 1.220 0.020
RBC C9 CA single 1.500 0.020
RBC CA CB double 1.390 0.020
RBC CA CD single 1.487 0.020
RBC CB CC single 1.390 0.020
RBC HB CB single 1.083 0.020
RBC CC CH double 1.390 0.020
RBC HC CC single 1.083 0.020
RBC CH CE single 1.390 0.020
RBC HH CH single 1.083 0.020
RBC CE CD double 1.390 0.020
RBC HE CE single 1.083 0.020
RBC CD CL single 1.795 0.020
RBC C21 C1C single 1.524 0.020
RBC C1D C1C single 1.524 0.020
RBC H1C C1C single 1.099 0.020
RBC O31 C21 single 1.426 0.020
RBC H211 C21 single 1.092 0.020
RBC H212 C21 single 1.092 0.020
RBC C41 O31 single 1.426 0.020
RBC H411 C41 single 1.059 0.020
RBC H412 C41 single 1.059 0.020
RBC H413 C41 single 1.059 0.020
RBC H1D1 C1D single 1.092 0.020
RBC H1D2 C1D single 1.092 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
RBC CL CD CE 120.000 3.000
RBC CL CD CA 120.000 3.000
RBC CE CD CA 120.000 3.000
RBC CD CE HE 120.000 3.000
RBC CD CE CH 120.000 3.000
RBC HE CE CH 120.000 3.000
RBC CE CH HH 120.000 3.000
RBC CE CH CC 120.000 3.000
RBC HH CH CC 120.000 3.000
RBC CH CC HC 120.000 3.000
RBC CH CC CB 120.000 3.000
RBC HC CC CB 120.000 3.000
RBC CC CB HB 120.000 3.000
RBC CC CB CA 120.000 3.000
RBC HB CB CA 120.000 3.000
RBC CD CA C9 120.000 3.000
RBC CD CA CB 120.000 3.000
RBC C9 CA CB 120.000 3.000
RBC CA C9 OI 120.500 3.000
RBC CA C9 O8 120.000 3.000
RBC OI C9 O8 119.000 3.000
RBC C9 O8 C7 120.000 3.000
RBC O8 C7 H71 109.470 3.000
RBC O8 C7 H72 109.470 3.000
RBC O8 C7 C6 109.470 3.000
RBC H71 C7 H72 107.900 3.000
RBC H71 C7 C6 109.470 3.000
RBC H72 C7 C6 109.470 3.000
RBC C7 C6 C1A 120.000 3.000
RBC C7 C6 C5 120.000 3.000
RBC C1A C6 C5 120.000 3.000
RBC C6 C1A H1A 120.000 3.000
RBC C6 C1A C1B 120.000 3.000
RBC H1A C1A C1B 120.000 3.000
RBC C1A C1B H1B 120.000 3.000
RBC C1A C1B C3 120.000 3.000
RBC H1B C1B C3 120.000 3.000
RBC C6 C5 H5 120.000 3.000
RBC C6 C5 C4 120.000 3.000
RBC H5 C5 C4 120.000 3.000
RBC C5 C4 H4 120.000 3.000
RBC C5 C4 C3 120.000 3.000
RBC H4 C4 C3 120.000 3.000
RBC C4 C3 C2 120.000 3.000
RBC C4 C3 C1B 120.000 3.000
RBC C2 C3 C1B 120.000 3.000
RBC C3 C2 H2 109.470 3.000
RBC C3 C2 C1C 109.470 3.000
RBC C3 C2 C1 109.470 3.000
RBC H2 C2 C1C 108.340 3.000
RBC H2 C2 C1 108.340 3.000
RBC C1C C2 C1 111.000 3.000
RBC C2 C1C H1C 108.340 3.000
RBC C2 C1C C21 111.000 3.000
RBC C2 C1C C1D 111.000 3.000
RBC H1C C1C C21 108.340 3.000
RBC H1C C1C C1D 108.340 3.000
RBC C21 C1C C1D 109.470 3.000
RBC C1C C21 H211 109.470 3.000
RBC C1C C21 H212 109.470 3.000
RBC C1C C21 O31 109.470 3.000
RBC H211 C21 H212 107.900 3.000
RBC H211 C21 O31 109.470 3.000
RBC H212 C21 O31 109.470 3.000
RBC C21 O31 C41 111.800 3.000
RBC O31 C41 H413 109.470 3.000
RBC O31 C41 H412 109.470 3.000
RBC O31 C41 H411 109.470 3.000
RBC H413 C41 H412 109.470 3.000
RBC H413 C41 H411 109.470 3.000
RBC H412 C41 H411 109.470 3.000
RBC C1C C1D H1D1 109.470 3.000
RBC C1C C1D H1D2 109.470 3.000
RBC C1C C1D N0 110.000 3.000
RBC H1D1 C1D H1D2 107.900 3.000
RBC H1D1 C1D N0 109.470 3.000
RBC H1D2 C1D N0 109.470 3.000
RBC C1D N0 HN0 118.500 3.000
RBC C1D N0 C11 120.000 3.000
RBC HN0 N0 C11 118.500 3.000
RBC C2 C1 H1 108.340 3.000
RBC C2 C1 C11 111.000 3.000
RBC C2 C1 O0 109.470 3.000
RBC H1 C1 C11 108.340 3.000
RBC H1 C1 O0 109.470 3.000
RBC C11 C1 O0 109.470 3.000
RBC C1 C11 H112 109.470 3.000
RBC C1 C11 H111 109.470 3.000
RBC C1 C11 N0 110.000 3.000
RBC H112 C11 H111 107.900 3.000
RBC H112 C11 N0 109.470 3.000
RBC H111 C11 N0 109.470 3.000
RBC C1 O0 C12 111.800 3.000
RBC O0 C12 H121 109.470 3.000
RBC O0 C12 H122 109.470 3.000
RBC O0 C12 C13 109.470 3.000
RBC H121 C12 H122 107.900 3.000
RBC H121 C12 C13 109.470 3.000
RBC H122 C12 C13 109.470 3.000
RBC C12 C13 C19 120.000 3.000
RBC C12 C13 C14 120.000 3.000
RBC C19 C13 C14 120.000 3.000
RBC C13 C19 H19 120.000 3.000
RBC C13 C19 C18 120.000 3.000
RBC H19 C19 C18 120.000 3.000
RBC C19 C18 C16 120.000 3.000
RBC C19 C18 C24 120.000 3.000
RBC C16 C18 C24 120.000 3.000
RBC C18 C16 C15 120.000 3.000
RBC C18 C16 C17 120.000 3.000
RBC C15 C16 C17 120.000 3.000
RBC C16 C15 H15 120.000 3.000
RBC C16 C15 C14 120.000 3.000
RBC H15 C15 C14 120.000 3.000
RBC C15 C14 H14 120.000 3.000
RBC C15 C14 C13 120.000 3.000
RBC H14 C14 C13 120.000 3.000
RBC C18 C24 H24 120.000 3.000
RBC C18 C24 C25 120.000 3.000
RBC H24 C24 C25 120.000 3.000
RBC C24 C25 H25 120.000 3.000
RBC C24 C25 C23 120.000 3.000
RBC H25 C25 C23 120.000 3.000
RBC C25 C23 H23 120.000 3.000
RBC C25 C23 C17 120.000 3.000
RBC H23 C23 C17 120.000 3.000
RBC C23 C17 H17 120.000 3.000
RBC C23 C17 C16 120.000 3.000
RBC H17 C17 C16 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
RBC CONST_1 CL CD CE CH 180.000 0.000 0
RBC CONST_2 CD CE CH CC 0.000 0.000 0
RBC CONST_3 CE CH CC CB 0.000 0.000 0
RBC CONST_4 CH CC CB CA 0.000 0.000 0
RBC CONST_5 CL CD CA C9 0.000 0.000 0
RBC CONST_6 CD CA CB CC 0.000 0.000 0
RBC var_1 CD CA C9 O8 179.679 20.000 1
RBC var_2 CA C9 O8 C7 179.986 20.000 1
RBC var_3 C9 O8 C7 C6 -179.958 20.000 1
RBC var_4 O8 C7 C6 C5 -89.938 20.000 2
RBC CONST_7 C7 C6 C1A C1B 180.000 0.000 0
RBC CONST_8 C6 C1A C1B C3 0.000 0.000 0
RBC CONST_9 C7 C6 C5 C4 180.000 0.000 0
RBC CONST_10 C6 C5 C4 C3 0.000 0.000 0
RBC CONST_11 C5 C4 C3 C2 180.000 0.000 0
RBC CONST_12 C4 C3 C1B C1A 0.000 0.000 0
RBC var_5 C4 C3 C2 C1 59.750 20.000 1
RBC var_6 C3 C2 C1C C1D 180.000 20.000 3
RBC var_7 C2 C1C C21 O31 175.117 20.000 3
RBC var_8 C1C C21 O31 C41 179.969 20.000 1
RBC var_9 C21 O31 C41 H411 179.959 20.000 1
RBC var_10 C2 C1C C1D N0 -60.000 20.000 3
RBC var_11 C1C C1D N0 C11 60.000 20.000 3
RBC var_12 C1D N0 C11 C1 -60.000 20.000 3
RBC var_13 C3 C2 C1 O0 60.000 20.000 3
RBC var_14 C2 C1 C11 N0 60.000 20.000 3
RBC var_15 C2 C1 O0 C12 -150.196 20.000 1
RBC var_16 C1 O0 C12 C13 179.988 20.000 1
RBC var_17 O0 C12 C13 C19 -90.235 20.000 2
RBC CONST_13 C12 C13 C14 C15 180.000 0.000 0
RBC CONST_14 C12 C13 C19 C18 180.000 0.000 0
RBC CONST_15 C13 C19 C18 C24 180.000 0.000 0
RBC CONST_16 C19 C18 C16 C15 0.000 0.000 0
RBC CONST_17 C18 C16 C17 C23 0.000 0.000 0
RBC CONST_18 C18 C16 C15 C14 0.000 0.000 0
RBC CONST_19 C16 C15 C14 C13 0.000 0.000 0
RBC CONST_20 C19 C18 C24 C25 180.000 0.000 0
RBC CONST_21 C18 C24 C25 C23 0.000 0.000 0
RBC CONST_22 C24 C25 C23 C17 0.000 0.000 0
RBC CONST_23 C25 C23 C17 C16 0.000 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
RBC chir_01 C1 C11 O0 C2 positiv
RBC chir_02 C2 C1 C3 C1C negativ
RBC chir_03 C1C C2 C21 C1D 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
RBC plan-1 N0 0.020
RBC plan-1 C11 0.020
RBC plan-1 C1D 0.020
RBC plan-1 HN0 0.020
RBC plan-2 C13 0.020
RBC plan-2 C12 0.020
RBC plan-2 C14 0.020
RBC plan-2 C19 0.020
RBC plan-2 C15 0.020
RBC plan-2 H14 0.020
RBC plan-2 C16 0.020
RBC plan-2 H15 0.020
RBC plan-2 C17 0.020
RBC plan-2 C18 0.020
RBC plan-2 C23 0.020
RBC plan-2 C25 0.020
RBC plan-2 C24 0.020
RBC plan-2 H17 0.020
RBC plan-2 H23 0.020
RBC plan-2 H25 0.020
RBC plan-2 H24 0.020
RBC plan-2 H19 0.020
RBC plan-3 C3 0.020
RBC plan-3 C2 0.020
RBC plan-3 C1B 0.020
RBC plan-3 C4 0.020
RBC plan-3 C1A 0.020
RBC plan-3 C6 0.020
RBC plan-3 C5 0.020
RBC plan-3 H1B 0.020
RBC plan-3 H1A 0.020
RBC plan-3 C7 0.020
RBC plan-3 H5 0.020
RBC plan-3 H4 0.020
RBC plan-4 C9 0.020
RBC plan-4 O8 0.020
RBC plan-4 OI 0.020
RBC plan-4 CA 0.020
RBC plan-5 CA 0.020
RBC plan-5 C9 0.020
RBC plan-5 CB 0.020
RBC plan-5 CD 0.020
RBC plan-5 CC 0.020
RBC plan-5 CH 0.020
RBC plan-5 CE 0.020
RBC plan-5 HB 0.020
RBC plan-5 HC 0.020
RBC plan-5 HH 0.020
RBC plan-5 HE 0.020
RBC plan-5 CL 0.020
# ------------------------------------------------------
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