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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
C1B C1B '. ' non-polymer 61 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C1B
#
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
C1B O54 O O 0.000 0.000 0.000 0.000
C1B C53 C C 0.000 0.000 0.000 0.000
C1B N55 N NH2 0.000 0.000 0.000 0.000
C1B H552 H H 0.000 0.000 0.000 0.000
C1B H551 H H 0.000 0.000 0.000 0.000
C1B N52 N NH1 0.000 0.000 0.000 0.000
C1B H52 H H 0.000 0.000 0.000 0.000
C1B C51 C CH2 0.000 0.000 0.000 0.000
C1B H511 H H 0.000 0.000 0.000 0.000
C1B H512 H H 0.000 0.000 0.000 0.000
C1B C5B C CR6 0.000 0.000 0.000 0.000
C1B C4B C CR16 0.000 0.000 0.000 0.000
C1B H4B H H 0.000 0.000 0.000 0.000
C1B C3B C CR16 0.000 0.000 0.000 0.000
C1B H3B H H 0.000 0.000 0.000 0.000
C1B C2B C CR6 0.000 0.000 0.000 0.000
C1B O2B O OH1 0.000 0.000 0.000 0.000
C1B H2B H H 0.000 0.000 0.000 0.000
C1B C6B C CR16 0.000 0.000 0.000 0.000
C1B H6B H H 0.000 0.000 0.000 0.000
C1B C1B C CR6 0.000 0.000 0.000 0.000
C1B "C5'" C CR6 0.000 0.000 0.000 0.000
C1B "C4'" C CR16 0.000 0.000 0.000 0.000
C1B "H4'" H H 0.000 0.000 0.000 0.000
C1B "C3'" C CR6 0.000 0.000 0.000 0.000
C1B CVX C CH1 0.000 0.000 0.000 0.000
C1B "H31'" H H 0.000 0.000 0.000 0.000
C1B C6X C CH2 0.000 0.000 0.000 0.000
C1B H421 H H 0.000 0.000 0.000 0.000
C1B H422 H H 0.000 0.000 0.000 0.000
C1B C7X C C 0.000 0.000 0.000 0.000
C1B O9X O OC -0.500 0.000 0.000 0.000
C1B O8X O OC -0.500 0.000 0.000 0.000
C1B CWX C C 0.000 0.000 0.000 0.000
C1B OYX O OC -0.500 0.000 0.000 0.000
C1B OXX O OC -0.500 0.000 0.000 0.000
C1B "C2'" C CR16 0.000 0.000 0.000 0.000
C1B "H2'" H H 0.000 0.000 0.000 0.000
C1B "C6'" C CR6 0.000 0.000 0.000 0.000
C1B "O6'" O OH1 0.000 0.000 0.000 0.000
C1B "H6'" H H 0.000 0.000 0.000 0.000
C1B "C1'" C CR6 0.000 0.000 0.000 0.000
C1B C8 C CR5 0.000 0.000 0.000 0.000
C1B N3 N NRD5 0.000 0.000 0.000 0.000
C1B C4 C CR56 0.000 0.000 0.000 0.000
C1B C3 C CR16 0.000 0.000 0.000 0.000
C1B H3 H H 0.000 0.000 0.000 0.000
C1B C2 C CR16 0.000 0.000 0.000 0.000
C1B H2 H H 0.000 0.000 0.000 0.000
C1B N4 N NR15 0.000 0.000 0.000 0.000
C1B HN4 H H 0.000 0.000 0.000 0.000
C1B C5 C CR56 0.000 0.000 0.000 0.000
C1B C6 C CR16 0.000 0.000 0.000 0.000
C1B H6 H H 0.000 0.000 0.000 0.000
C1B C1 C CR6 0.000 0.000 0.000 0.000
C1B C7 C C 0.000 0.000 0.000 0.000
C1B N2 N NH2 0.000 0.000 0.000 0.000
C1B HN22 H H 0.000 0.000 0.000 0.000
C1B HN21 H H 0.000 0.000 0.000 0.000
C1B N1 N N 0.000 0.000 0.000 0.000
C1B HN1 H H 0.000 0.000 0.000 0.000
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
C1B O54 n/a C53 START
C1B C53 O54 N52 .
C1B N55 C53 H551 .
C1B H552 N55 . .
C1B H551 N55 . .
C1B N52 C53 C51 .
C1B H52 N52 . .
C1B C51 N52 C5B .
C1B H511 C51 . .
C1B H512 C51 . .
C1B C5B C51 C6B .
C1B C4B C5B C3B .
C1B H4B C4B . .
C1B C3B C4B C2B .
C1B H3B C3B . .
C1B C2B C3B O2B .
C1B O2B C2B H2B .
C1B H2B O2B . .
C1B C6B C5B C1B .
C1B H6B C6B . .
C1B C1B C6B "C5'" .
C1B "C5'" C1B "C6'" .
C1B "C4'" "C5'" "C3'" .
C1B "H4'" "C4'" . .
C1B "C3'" "C4'" "C2'" .
C1B CVX "C3'" CWX .
C1B "H31'" CVX . .
C1B C6X CVX C7X .
C1B H421 C6X . .
C1B H422 C6X . .
C1B C7X C6X O8X .
C1B O9X C7X . .
C1B O8X C7X . .
C1B CWX CVX OXX .
C1B OYX CWX . .
C1B OXX CWX . .
C1B "C2'" "C3'" "H2'" .
C1B "H2'" "C2'" . .
C1B "C6'" "C5'" "C1'" .
C1B "O6'" "C6'" "H6'" .
C1B "H6'" "O6'" . .
C1B "C1'" "C6'" C8 .
C1B C8 "C1'" N4 .
C1B N3 C8 C4 .
C1B C4 N3 C3 .
C1B C3 C4 C2 .
C1B H3 C3 . .
C1B C2 C3 H2 .
C1B H2 C2 . .
C1B N4 C8 C5 .
C1B HN4 N4 . .
C1B C5 N4 C6 .
C1B C6 C5 C1 .
C1B H6 C6 . .
C1B C1 C6 C7 .
C1B C7 C1 N1 .
C1B N2 C7 HN21 .
C1B HN22 N2 . .
C1B HN21 N2 . .
C1B N1 C7 HN1 .
C1B HN1 N1 . END
C1B C1 C2 . ADD
C1B C4 C5 . ADD
C1B "C1'" "C2'" . ADD
C1B C1B C2B . 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
C1B C1 C2 single 1.390 0.020
C1B C1 C6 double 1.390 0.020
C1B C7 C1 single 1.500 0.020
C1B C2 C3 double 1.390 0.020
C1B H2 C2 single 1.083 0.020
C1B C3 C4 single 1.390 0.020
C1B H3 C3 single 1.083 0.020
C1B C4 C5 double 1.490 0.020
C1B C4 N3 single 1.350 0.020
C1B C6 C5 single 1.390 0.020
C1B C5 N4 single 1.340 0.020
C1B H6 C6 single 1.083 0.020
C1B N1 C7 double 1.260 0.020
C1B N2 C7 single 1.332 0.020
C1B HN1 N1 single 0.954 0.020
C1B HN21 N2 single 1.010 0.020
C1B HN22 N2 single 1.010 0.020
C1B N3 C8 double 1.350 0.020
C1B N4 C8 single 1.340 0.020
C1B HN4 N4 single 1.040 0.020
C1B C8 "C1'" single 1.490 0.020
C1B "C1'" "C2'" double 1.390 0.020
C1B "C1'" "C6'" single 1.487 0.020
C1B "C2'" "C3'" single 1.390 0.020
C1B "H2'" "C2'" single 1.083 0.020
C1B CVX "C3'" single 1.480 0.020
C1B "C3'" "C4'" double 1.390 0.020
C1B CWX CVX single 1.500 0.020
C1B C6X CVX single 1.524 0.020
C1B "H31'" CVX single 1.099 0.020
C1B OXX CWX deloc 1.250 0.020
C1B OYX CWX deloc 1.250 0.020
C1B C7X C6X single 1.510 0.020
C1B H421 C6X single 1.092 0.020
C1B H422 C6X single 1.092 0.020
C1B O8X C7X deloc 1.250 0.020
C1B O9X C7X deloc 1.250 0.020
C1B "C4'" "C5'" single 1.390 0.020
C1B "H4'" "C4'" single 1.083 0.020
C1B "C6'" "C5'" double 1.487 0.020
C1B "C5'" C1B single 1.487 0.020
C1B "O6'" "C6'" single 1.362 0.020
C1B "H6'" "O6'" single 0.967 0.020
C1B C1B C2B single 1.487 0.020
C1B C1B C6B double 1.390 0.020
C1B C2B C3B double 1.390 0.020
C1B O2B C2B single 1.362 0.020
C1B C3B C4B single 1.390 0.020
C1B H3B C3B single 1.083 0.020
C1B C4B C5B double 1.390 0.020
C1B H4B C4B single 1.083 0.020
C1B C5B C51 single 1.511 0.020
C1B C6B C5B single 1.390 0.020
C1B C51 N52 single 1.450 0.020
C1B H511 C51 single 1.092 0.020
C1B H512 C51 single 1.092 0.020
C1B N52 C53 single 1.330 0.020
C1B H52 N52 single 1.010 0.020
C1B C53 O54 double 1.220 0.020
C1B N55 C53 single 1.332 0.020
C1B H551 N55 single 1.010 0.020
C1B H552 N55 single 1.010 0.020
C1B H6B C6B single 1.083 0.020
C1B H2B O2B single 0.967 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
C1B O54 C53 N55 123.000 3.000
C1B O54 C53 N52 123.000 3.000
C1B N55 C53 N52 120.000 3.000
C1B C53 N55 H552 120.000 3.000
C1B C53 N55 H551 120.000 3.000
C1B H552 N55 H551 120.000 3.000
C1B C53 N52 H52 120.000 3.000
C1B C53 N52 C51 121.500 3.000
C1B H52 N52 C51 118.500 3.000
C1B N52 C51 H511 109.470 3.000
C1B N52 C51 H512 109.470 3.000
C1B N52 C51 C5B 109.500 3.000
C1B H511 C51 H512 107.900 3.000
C1B H511 C51 C5B 109.470 3.000
C1B H512 C51 C5B 109.470 3.000
C1B C51 C5B C4B 120.000 3.000
C1B C51 C5B C6B 120.000 3.000
C1B C4B C5B C6B 120.000 3.000
C1B C5B C4B H4B 120.000 3.000
C1B C5B C4B C3B 120.000 3.000
C1B H4B C4B C3B 120.000 3.000
C1B C4B C3B H3B 120.000 3.000
C1B C4B C3B C2B 120.000 3.000
C1B H3B C3B C2B 120.000 3.000
C1B C3B C2B O2B 120.000 3.000
C1B C3B C2B C1B 120.000 3.000
C1B O2B C2B C1B 120.000 3.000
C1B C2B O2B H2B 109.470 3.000
C1B C5B C6B H6B 120.000 3.000
C1B C5B C6B C1B 120.000 3.000
C1B H6B C6B C1B 120.000 3.000
C1B C6B C1B "C5'" 120.000 3.000
C1B C6B C1B C2B 120.000 3.000
C1B "C5'" C1B C2B 120.000 3.000
C1B C1B "C5'" "C4'" 120.000 3.000
C1B C1B "C5'" "C6'" 120.000 3.000
C1B "C4'" "C5'" "C6'" 120.000 3.000
C1B "C5'" "C4'" "H4'" 120.000 3.000
C1B "C5'" "C4'" "C3'" 120.000 3.000
C1B "H4'" "C4'" "C3'" 120.000 3.000
C1B "C4'" "C3'" CVX 120.000 3.000
C1B "C4'" "C3'" "C2'" 120.000 3.000
C1B CVX "C3'" "C2'" 120.000 3.000
C1B "C3'" CVX "H31'" 109.470 3.000
C1B "C3'" CVX C6X 109.470 3.000
C1B "C3'" CVX CWX 109.500 3.000
C1B "H31'" CVX C6X 108.340 3.000
C1B "H31'" CVX CWX 108.810 3.000
C1B C6X CVX CWX 109.470 3.000
C1B CVX C6X H421 109.470 3.000
C1B CVX C6X H422 109.470 3.000
C1B CVX C6X C7X 109.470 3.000
C1B H421 C6X H422 107.900 3.000
C1B H421 C6X C7X 109.470 3.000
C1B H422 C6X C7X 109.470 3.000
C1B C6X C7X O9X 118.500 3.000
C1B C6X C7X O8X 118.500 3.000
C1B O9X C7X O8X 123.000 3.000
C1B CVX CWX OYX 118.500 3.000
C1B CVX CWX OXX 118.500 3.000
C1B OYX CWX OXX 123.000 3.000
C1B "C3'" "C2'" "H2'" 120.000 3.000
C1B "C3'" "C2'" "C1'" 120.000 3.000
C1B "H2'" "C2'" "C1'" 120.000 3.000
C1B "C5'" "C6'" "O6'" 120.000 3.000
C1B "C5'" "C6'" "C1'" 120.000 3.000
C1B "O6'" "C6'" "C1'" 120.000 3.000
C1B "C6'" "O6'" "H6'" 109.470 3.000
C1B "C6'" "C1'" C8 120.000 3.000
C1B "C6'" "C1'" "C2'" 120.000 3.000
C1B C8 "C1'" "C2'" 120.000 3.000
C1B "C1'" C8 N3 126.000 3.000
C1B "C1'" C8 N4 108.000 3.000
C1B N3 C8 N4 108.000 3.000
C1B C8 N3 C4 108.000 3.000
C1B N3 C4 C3 132.000 3.000
C1B N3 C4 C5 108.000 3.000
C1B C3 C4 C5 120.000 3.000
C1B C4 C3 H3 120.000 3.000
C1B C4 C3 C2 120.000 3.000
C1B H3 C3 C2 120.000 3.000
C1B C3 C2 H2 120.000 3.000
C1B C3 C2 C1 120.000 3.000
C1B H2 C2 C1 120.000 3.000
C1B C8 N4 HN4 126.000 3.000
C1B C8 N4 C5 108.000 3.000
C1B HN4 N4 C5 126.000 3.000
C1B N4 C5 C6 132.000 3.000
C1B N4 C5 C4 108.000 3.000
C1B C6 C5 C4 120.000 3.000
C1B C5 C6 H6 120.000 3.000
C1B C5 C6 C1 120.000 3.000
C1B H6 C6 C1 120.000 3.000
C1B C6 C1 C7 120.000 3.000
C1B C6 C1 C2 120.000 3.000
C1B C7 C1 C2 120.000 3.000
C1B C1 C7 N2 120.000 3.000
C1B C1 C7 N1 120.000 3.000
C1B N2 C7 N1 120.000 3.000
C1B C7 N2 HN22 120.000 3.000
C1B C7 N2 HN21 120.000 3.000
C1B HN22 N2 HN21 120.000 3.000
C1B C7 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
C1B CONST_1 O54 C53 N55 H551 0.000 0.000 0
C1B CONST_2 O54 C53 N52 C51 0.000 0.000 0
C1B var_1 C53 N52 C51 C5B 0.000 20.000 3
C1B var_2 N52 C51 C5B C6B 0.000 20.000 2
C1B CONST_3 C51 C5B C4B C3B 0.000 0.000 0
C1B CONST_4 C5B C4B C3B C2B 0.000 0.000 0
C1B CONST_5 C4B C3B C2B O2B 0.000 0.000 0
C1B var_3 C3B C2B O2B H2B 0.000 20.000 1
C1B CONST_6 C51 C5B C6B C1B 0.000 0.000 0
C1B CONST_7 C5B C6B C1B "C5'" 0.000 0.000 0
C1B CONST_8 C6B C1B C2B C3B 0.000 0.000 0
C1B CONST_9 C6B C1B "C5'" "C6'" 0.000 0.000 0
C1B CONST_10 C1B "C5'" "C4'" "C3'" 0.000 0.000 0
C1B CONST_11 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
C1B var_4 "C4'" "C3'" CVX CWX 0.000 20.000 1
C1B var_5 "C3'" CVX C6X C7X 0.000 20.000 3
C1B var_6 CVX C6X C7X O8X 0.000 20.000 3
C1B var_7 "C3'" CVX CWX OXX 0.000 20.000 3
C1B CONST_12 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
C1B CONST_13 C1B "C5'" "C6'" "C1'" 0.000 0.000 0
C1B var_8 "C5'" "C6'" "O6'" "H6'" 0.000 20.000 1
C1B CONST_14 "C5'" "C6'" "C1'" C8 0.000 0.000 0
C1B CONST_15 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
C1B var_9 "C6'" "C1'" C8 N4 0.000 20.000 1
C1B CONST_16 "C1'" C8 N3 C4 0.000 0.000 0
C1B CONST_17 C8 N3 C4 C3 0.000 0.000 0
C1B CONST_18 N3 C4 C5 N4 0.000 0.000 0
C1B CONST_19 N3 C4 C3 C2 0.000 0.000 0
C1B CONST_20 C4 C3 C2 C1 0.000 0.000 0
C1B CONST_21 "C1'" C8 N4 C5 0.000 0.000 0
C1B CONST_22 C8 N4 C5 C6 0.000 0.000 0
C1B CONST_23 N4 C5 C6 C1 0.000 0.000 0
C1B CONST_24 C5 C6 C1 C7 0.000 0.000 0
C1B CONST_25 C6 C1 C2 C3 0.000 0.000 0
C1B var_10 C6 C1 C7 N1 0.000 20.000 1
C1B CONST_26 C1 C7 N2 HN21 0.000 0.000 0
C1B CONST_27 C1 C7 N1 HN1 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
C1B chir_01 CVX "C3'" CWX C6X 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
C1B plan-1 C1 0.020
C1B plan-1 C2 0.020
C1B plan-1 C6 0.020
C1B plan-1 C7 0.020
C1B plan-1 C3 0.020
C1B plan-1 H2 0.020
C1B plan-1 C4 0.020
C1B plan-1 H3 0.020
C1B plan-1 C5 0.020
C1B plan-1 N3 0.020
C1B plan-1 N4 0.020
C1B plan-1 C8 0.020
C1B plan-1 H6 0.020
C1B plan-1 HN4 0.020
C1B plan-1 "C1'" 0.020
C1B plan-2 C7 0.020
C1B plan-2 C1 0.020
C1B plan-2 N1 0.020
C1B plan-2 N2 0.020
C1B plan-2 HN1 0.020
C1B plan-2 HN22 0.020
C1B plan-2 HN21 0.020
C1B plan-3 N2 0.020
C1B plan-3 C7 0.020
C1B plan-3 HN21 0.020
C1B plan-3 HN22 0.020
C1B plan-4 "C1'" 0.020
C1B plan-4 C8 0.020
C1B plan-4 "C2'" 0.020
C1B plan-4 "C6'" 0.020
C1B plan-4 "C3'" 0.020
C1B plan-4 "C4'" 0.020
C1B plan-4 "C5'" 0.020
C1B plan-4 "H2'" 0.020
C1B plan-4 CVX 0.020
C1B plan-4 "H4'" 0.020
C1B plan-4 C1B 0.020
C1B plan-4 "O6'" 0.020
C1B plan-5 CWX 0.020
C1B plan-5 CVX 0.020
C1B plan-5 OXX 0.020
C1B plan-5 OYX 0.020
C1B plan-6 C7X 0.020
C1B plan-6 C6X 0.020
C1B plan-6 O8X 0.020
C1B plan-6 O9X 0.020
C1B plan-7 C1B 0.020
C1B plan-7 "C5'" 0.020
C1B plan-7 C2B 0.020
C1B plan-7 C6B 0.020
C1B plan-7 C3B 0.020
C1B plan-7 C4B 0.020
C1B plan-7 C5B 0.020
C1B plan-7 O2B 0.020
C1B plan-7 H3B 0.020
C1B plan-7 H4B 0.020
C1B plan-7 C51 0.020
C1B plan-7 H6B 0.020
C1B plan-8 N52 0.020
C1B plan-8 C51 0.020
C1B plan-8 C53 0.020
C1B plan-8 H52 0.020
C1B plan-9 C53 0.020
C1B plan-9 N52 0.020
C1B plan-9 O54 0.020
C1B plan-9 N55 0.020
C1B plan-9 H52 0.020
C1B plan-9 H552 0.020
C1B plan-9 H551 0.020
C1B plan-10 N55 0.020
C1B plan-10 C53 0.020
C1B plan-10 H551 0.020
C1B plan-10 H552 0.020
# ------------------------------------------------------
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