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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
AVW AVW '"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-' non-polymer 55 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AVW
#
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
AVW "F2'N" F F 0.000 0.000 0.000 0.000
AVW "C2'N" C CH1 0.000 -0.507 -1.279 0.254
AVW HC2A H H 0.000 0.302 -1.965 0.539
AVW "C3'N" C CH1 0.000 -1.265 -1.818 -0.984
AVW HC3A H H 0.000 -1.116 -2.901 -1.094
AVW "O3'N" O OH1 0.000 -0.864 -1.126 -2.168
AVW HO3A H H 0.000 0.080 -1.266 -2.318
AVW "C4'N" C CH1 0.000 -2.739 -1.496 -0.628
AVW HC4A H H 0.000 -2.973 -0.447 -0.857
AVW "O4'N" O O2 0.000 -2.801 -1.732 0.795
AVW "C1'N" C CH2 0.000 -1.581 -1.222 1.358
AVW HC1B H H 0.000 -1.265 -1.834 2.206
AVW HC1A H H 0.000 -1.713 -0.189 1.686
AVW "C5'N" C CH2 0.000 -3.690 -2.436 -1.371
AVW HC5B H H 0.000 -3.535 -3.459 -1.024
AVW HC5C H H 0.000 -3.490 -2.382 -2.443
AVW "O5'N" O O2 0.000 -5.041 -2.045 -1.118
AVW PN P P 0.000 -6.309 -2.816 -1.743
AVW O1N O OP -0.500 -6.233 -4.256 -1.396
AVW O2N O OP -0.500 -6.302 -2.662 -3.218
AVW O3 O O2 0.000 -7.666 -2.190 -1.145
AVW PA P P 0.000 -9.182 -2.717 -1.022
AVW O1A O OP -0.500 -9.179 -4.120 -0.540
AVW O2A O OP -0.500 -9.837 -2.653 -2.351
AVW "O5'A" O O2 0.000 -9.990 -1.794 0.020
AVW "C5'A" C CH2 0.000 -11.333 -2.068 0.425
AVW "HC5'" H H 0.000 -11.376 -3.050 0.900
AVW HC5A H H 0.000 -11.985 -2.060 -0.451
AVW "C4'A" C CH1 0.000 -11.794 -0.998 1.417
AVW "HC4'" H H 0.000 -11.080 -0.926 2.249
AVW "C3'A" C CH1 0.000 -13.193 -1.352 1.955
AVW "HC3'" H H 0.000 -13.571 -2.265 1.473
AVW "O3'A" O OH1 0.000 -13.158 -1.514 3.375
AVW "HO3'" H H 0.000 -14.052 -1.676 3.703
AVW "C2'A" C CH1 0.000 -14.068 -0.134 1.570
AVW "HC2'" H H 0.000 -14.621 -0.327 0.641
AVW "O2'A" O OH1 0.000 -14.961 0.209 2.632
AVW "HO2'" H H 0.000 -15.614 -0.496 2.744
AVW "O4'A" O O2 0.000 -11.901 0.272 0.752
AVW "C1'A" C CH1 0.000 -13.006 0.975 1.361
AVW "HC1'" H H 0.000 -12.704 1.410 2.324
AVW N9A N NR5 0.000 -13.514 2.014 0.461
AVW C4A C CR56 0.000 -14.283 3.092 0.819
AVW N3A N NRD6 0.000 -14.791 3.544 1.962
AVW C2A C CR16 0.000 -15.512 4.646 1.985
AVW HC2 H H 0.000 -15.911 4.987 2.932
AVW C8A C CR15 0.000 -13.310 2.086 -0.884
AVW HC8 H H 0.000 -12.738 1.374 -1.466
AVW N7A N NRD5 0.000 -13.904 3.139 -1.368
AVW C5A C CR56 0.000 -14.526 3.805 -0.366
AVW C6A C CR6 0.000 -15.302 4.975 -0.289
AVW N1A N NRD6 0.000 -15.766 5.350 0.897
AVW N6A N NH2 0.000 -15.573 5.720 -1.424
AVW HANA H H 0.000 -16.132 6.565 -1.364
AVW HAN6 H H 0.000 -15.216 5.429 -2.329
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
AVW "F2'N" n/a "C2'N" START
AVW "C2'N" "F2'N" "C3'N" .
AVW HC2A "C2'N" . .
AVW "C3'N" "C2'N" "C4'N" .
AVW HC3A "C3'N" . .
AVW "O3'N" "C3'N" HO3A .
AVW HO3A "O3'N" . .
AVW "C4'N" "C3'N" "C5'N" .
AVW HC4A "C4'N" . .
AVW "O4'N" "C4'N" "C1'N" .
AVW "C1'N" "O4'N" HC1A .
AVW HC1B "C1'N" . .
AVW HC1A "C1'N" . .
AVW "C5'N" "C4'N" "O5'N" .
AVW HC5B "C5'N" . .
AVW HC5C "C5'N" . .
AVW "O5'N" "C5'N" PN .
AVW PN "O5'N" O3 .
AVW O1N PN . .
AVW O2N PN . .
AVW O3 PN PA .
AVW PA O3 "O5'A" .
AVW O1A PA . .
AVW O2A PA . .
AVW "O5'A" PA "C5'A" .
AVW "C5'A" "O5'A" "C4'A" .
AVW "HC5'" "C5'A" . .
AVW HC5A "C5'A" . .
AVW "C4'A" "C5'A" "O4'A" .
AVW "HC4'" "C4'A" . .
AVW "C3'A" "C4'A" "C2'A" .
AVW "HC3'" "C3'A" . .
AVW "O3'A" "C3'A" "HO3'" .
AVW "HO3'" "O3'A" . .
AVW "C2'A" "C3'A" "O2'A" .
AVW "HC2'" "C2'A" . .
AVW "O2'A" "C2'A" "HO2'" .
AVW "HO2'" "O2'A" . .
AVW "O4'A" "C4'A" "C1'A" .
AVW "C1'A" "O4'A" N9A .
AVW "HC1'" "C1'A" . .
AVW N9A "C1'A" C8A .
AVW C4A N9A N3A .
AVW N3A C4A C2A .
AVW C2A N3A HC2 .
AVW HC2 C2A . .
AVW C8A N9A N7A .
AVW HC8 C8A . .
AVW N7A C8A C5A .
AVW C5A N7A C6A .
AVW C6A C5A N6A .
AVW N1A C6A . .
AVW N6A C6A HAN6 .
AVW HANA N6A . .
AVW HAN6 N6A . END
AVW N1A C2A . ADD
AVW C4A C5A . ADD
AVW "C1'A" "C2'A" . ADD
AVW "C1'N" "C2'N" . 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
AVW PA O3 single 1.610 0.020
AVW "O5'A" PA single 1.610 0.020
AVW O1A PA deloc 1.510 0.020
AVW O2A PA deloc 1.510 0.020
AVW PN "O5'N" single 1.610 0.020
AVW O1N PN deloc 1.510 0.020
AVW O2N PN deloc 1.510 0.020
AVW O3 PN single 1.610 0.020
AVW N1A C6A double 1.350 0.020
AVW N1A C2A single 1.337 0.020
AVW C2A N3A double 1.337 0.020
AVW HC2 C2A single 1.083 0.020
AVW N3A C4A single 1.355 0.020
AVW C4A N9A single 1.337 0.020
AVW C4A C5A double 1.490 0.020
AVW C5A N7A single 1.350 0.020
AVW C6A C5A single 1.490 0.020
AVW N6A C6A single 1.355 0.020
AVW HAN6 N6A single 1.010 0.020
AVW HANA N6A single 1.010 0.020
AVW N7A C8A double 1.350 0.020
AVW C8A N9A single 1.337 0.020
AVW HC8 C8A single 1.083 0.020
AVW N9A "C1'A" single 1.485 0.020
AVW "C1'A" "C2'A" single 1.524 0.020
AVW "C1'A" "O4'A" single 1.426 0.020
AVW "HC1'" "C1'A" single 1.099 0.020
AVW "C1'N" "C2'N" single 1.524 0.020
AVW "C1'N" "O4'N" single 1.426 0.020
AVW HC1A "C1'N" single 1.092 0.020
AVW HC1B "C1'N" single 1.092 0.020
AVW "O2'A" "C2'A" single 1.432 0.020
AVW "C2'A" "C3'A" single 1.524 0.020
AVW "HC2'" "C2'A" single 1.099 0.020
AVW "HO2'" "O2'A" single 0.967 0.020
AVW "C2'N" "F2'N" single 1.370 0.020
AVW "C3'N" "C2'N" single 1.524 0.020
AVW HC2A "C2'N" single 1.099 0.020
AVW "O3'A" "C3'A" single 1.432 0.020
AVW "C3'A" "C4'A" single 1.524 0.020
AVW "HC3'" "C3'A" single 1.099 0.020
AVW "HO3'" "O3'A" single 0.967 0.020
AVW "O3'N" "C3'N" single 1.432 0.020
AVW "C4'N" "C3'N" single 1.524 0.020
AVW HC3A "C3'N" single 1.099 0.020
AVW HO3A "O3'N" single 0.967 0.020
AVW "O4'A" "C4'A" single 1.426 0.020
AVW "C4'A" "C5'A" single 1.524 0.020
AVW "HC4'" "C4'A" single 1.099 0.020
AVW "O4'N" "C4'N" single 1.426 0.020
AVW "C5'N" "C4'N" single 1.524 0.020
AVW HC4A "C4'N" single 1.099 0.020
AVW "C5'A" "O5'A" single 1.426 0.020
AVW "HC5'" "C5'A" single 1.092 0.020
AVW HC5A "C5'A" single 1.092 0.020
AVW "O5'N" "C5'N" single 1.426 0.020
AVW HC5B "C5'N" single 1.092 0.020
AVW HC5C "C5'N" 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
AVW "F2'N" "C2'N" HC2A 109.500 3.000
AVW "F2'N" "C2'N" "C3'N" 109.500 3.000
AVW "F2'N" "C2'N" "C1'N" 109.500 3.000
AVW HC2A "C2'N" "C3'N" 108.340 3.000
AVW HC2A "C2'N" "C1'N" 108.340 3.000
AVW "C3'N" "C2'N" "C1'N" 111.000 3.000
AVW "C2'N" "C3'N" HC3A 108.340 3.000
AVW "C2'N" "C3'N" "O3'N" 109.470 3.000
AVW "C2'N" "C3'N" "C4'N" 111.000 3.000
AVW HC3A "C3'N" "O3'N" 109.470 3.000
AVW HC3A "C3'N" "C4'N" 108.340 3.000
AVW "O3'N" "C3'N" "C4'N" 109.470 3.000
AVW "C3'N" "O3'N" HO3A 109.470 3.000
AVW "C3'N" "C4'N" HC4A 108.340 3.000
AVW "C3'N" "C4'N" "O4'N" 109.470 3.000
AVW "C3'N" "C4'N" "C5'N" 111.000 3.000
AVW HC4A "C4'N" "O4'N" 109.470 3.000
AVW HC4A "C4'N" "C5'N" 108.340 3.000
AVW "O4'N" "C4'N" "C5'N" 109.470 3.000
AVW "C4'N" "O4'N" "C1'N" 111.800 3.000
AVW "O4'N" "C1'N" HC1B 109.470 3.000
AVW "O4'N" "C1'N" HC1A 109.470 3.000
AVW "O4'N" "C1'N" "C2'N" 109.470 3.000
AVW HC1B "C1'N" HC1A 107.900 3.000
AVW HC1B "C1'N" "C2'N" 109.470 3.000
AVW HC1A "C1'N" "C2'N" 109.470 3.000
AVW "C4'N" "C5'N" HC5B 109.470 3.000
AVW "C4'N" "C5'N" HC5C 109.470 3.000
AVW "C4'N" "C5'N" "O5'N" 109.470 3.000
AVW HC5B "C5'N" HC5C 107.900 3.000
AVW HC5B "C5'N" "O5'N" 109.470 3.000
AVW HC5C "C5'N" "O5'N" 109.470 3.000
AVW "C5'N" "O5'N" PN 120.500 3.000
AVW "O5'N" PN O1N 108.200 3.000
AVW "O5'N" PN O2N 108.200 3.000
AVW "O5'N" PN O3 102.600 3.000
AVW O1N PN O2N 119.900 3.000
AVW O1N PN O3 108.200 3.000
AVW O2N PN O3 108.200 3.000
AVW PN O3 PA 120.500 3.000
AVW O3 PA O1A 108.200 3.000
AVW O3 PA O2A 108.200 3.000
AVW O3 PA "O5'A" 102.600 3.000
AVW O1A PA O2A 119.900 3.000
AVW O1A PA "O5'A" 108.200 3.000
AVW O2A PA "O5'A" 108.200 3.000
AVW PA "O5'A" "C5'A" 120.500 3.000
AVW "O5'A" "C5'A" "HC5'" 109.470 3.000
AVW "O5'A" "C5'A" HC5A 109.470 3.000
AVW "O5'A" "C5'A" "C4'A" 109.470 3.000
AVW "HC5'" "C5'A" HC5A 107.900 3.000
AVW "HC5'" "C5'A" "C4'A" 109.470 3.000
AVW HC5A "C5'A" "C4'A" 109.470 3.000
AVW "C5'A" "C4'A" "HC4'" 108.340 3.000
AVW "C5'A" "C4'A" "C3'A" 111.000 3.000
AVW "C5'A" "C4'A" "O4'A" 109.470 3.000
AVW "HC4'" "C4'A" "C3'A" 108.340 3.000
AVW "HC4'" "C4'A" "O4'A" 109.470 3.000
AVW "C3'A" "C4'A" "O4'A" 109.470 3.000
AVW "C4'A" "C3'A" "HC3'" 108.340 3.000
AVW "C4'A" "C3'A" "O3'A" 109.470 3.000
AVW "C4'A" "C3'A" "C2'A" 111.000 3.000
AVW "HC3'" "C3'A" "O3'A" 109.470 3.000
AVW "HC3'" "C3'A" "C2'A" 108.340 3.000
AVW "O3'A" "C3'A" "C2'A" 109.470 3.000
AVW "C3'A" "O3'A" "HO3'" 109.470 3.000
AVW "C3'A" "C2'A" "HC2'" 108.340 3.000
AVW "C3'A" "C2'A" "O2'A" 109.470 3.000
AVW "C3'A" "C2'A" "C1'A" 111.000 3.000
AVW "HC2'" "C2'A" "O2'A" 109.470 3.000
AVW "HC2'" "C2'A" "C1'A" 108.340 3.000
AVW "O2'A" "C2'A" "C1'A" 109.470 3.000
AVW "C2'A" "O2'A" "HO2'" 109.470 3.000
AVW "C4'A" "O4'A" "C1'A" 111.800 3.000
AVW "O4'A" "C1'A" "HC1'" 109.470 3.000
AVW "O4'A" "C1'A" N9A 109.470 3.000
AVW "O4'A" "C1'A" "C2'A" 109.470 3.000
AVW "HC1'" "C1'A" N9A 109.470 3.000
AVW "HC1'" "C1'A" "C2'A" 108.340 3.000
AVW N9A "C1'A" "C2'A" 109.470 3.000
AVW "C1'A" N9A C4A 126.000 3.000
AVW "C1'A" N9A C8A 126.000 3.000
AVW C4A N9A C8A 108.000 3.000
AVW N9A C4A N3A 132.000 3.000
AVW N9A C4A C5A 108.000 3.000
AVW N3A C4A C5A 120.000 3.000
AVW C4A N3A C2A 120.000 3.000
AVW N3A C2A HC2 120.000 3.000
AVW N3A C2A N1A 120.000 3.000
AVW HC2 C2A N1A 120.000 3.000
AVW N9A C8A HC8 126.000 3.000
AVW N9A C8A N7A 108.000 3.000
AVW HC8 C8A N7A 126.000 3.000
AVW C8A N7A C5A 108.000 3.000
AVW N7A C5A C6A 132.000 3.000
AVW N7A C5A C4A 108.000 3.000
AVW C6A C5A C4A 120.000 3.000
AVW C5A C6A N1A 120.000 3.000
AVW C5A C6A N6A 120.000 3.000
AVW N1A C6A N6A 120.000 3.000
AVW C6A N1A C2A 120.000 3.000
AVW C6A N6A HANA 120.000 3.000
AVW C6A N6A HAN6 120.000 3.000
AVW HANA N6A HAN6 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
AVW var_1 "F2'N" "C2'N" "C3'N" "C4'N" -90.000 20.000 3
AVW var_2 "C2'N" "C3'N" "O3'N" HO3A 61.390 20.000 1
AVW var_3 "C2'N" "C3'N" "C4'N" "C5'N" -150.000 20.000 3
AVW var_4 "C3'N" "C4'N" "O4'N" "C1'N" 30.000 20.000 1
AVW var_5 "C4'N" "O4'N" "C1'N" "C2'N" -30.000 20.000 1
AVW var_6 "O4'N" "C1'N" "C2'N" "F2'N" 120.000 20.000 3
AVW var_7 "C3'N" "C4'N" "C5'N" "O5'N" -174.993 20.000 3
AVW var_8 "C4'N" "C5'N" "O5'N" PN -179.993 20.000 1
AVW var_9 "C5'N" "O5'N" PN O3 174.981 20.000 1
AVW var_10 "O5'N" PN O3 PA -160.025 20.000 1
AVW var_11 PN O3 PA "O5'A" 164.981 20.000 1
AVW var_12 O3 PA "O5'A" "C5'A" -174.974 20.000 1
AVW var_13 PA "O5'A" "C5'A" "C4'A" -179.973 20.000 1
AVW var_14 "O5'A" "C5'A" "C4'A" "O4'A" 67.188 20.000 3
AVW var_15 "C5'A" "C4'A" "C3'A" "C2'A" -120.000 20.000 3
AVW var_16 "C4'A" "C3'A" "O3'A" "HO3'" 176.218 20.000 1
AVW var_17 "C4'A" "C3'A" "C2'A" "O2'A" -150.000 20.000 3
AVW var_18 "C3'A" "C2'A" "O2'A" "HO2'" -67.302 20.000 1
AVW var_19 "C5'A" "C4'A" "O4'A" "C1'A" 150.000 20.000 1
AVW var_20 "C4'A" "O4'A" "C1'A" N9A -150.000 20.000 1
AVW var_21 "O4'A" "C1'A" "C2'A" "C3'A" 30.000 20.000 3
AVW var_22 "O4'A" "C1'A" N9A C8A 19.039 20.000 1
AVW CONST_1 "C1'A" N9A C4A N3A 0.000 0.000 0
AVW CONST_2 N9A C4A C5A N7A 0.000 0.000 0
AVW CONST_3 N9A C4A N3A C2A 180.000 0.000 0
AVW CONST_4 C4A N3A C2A N1A 0.000 0.000 0
AVW CONST_5 "C1'A" N9A C8A N7A 180.000 0.000 0
AVW CONST_6 N9A C8A N7A C5A 0.000 0.000 0
AVW CONST_7 C8A N7A C5A C6A 180.000 0.000 0
AVW CONST_8 N7A C5A C6A N6A 0.000 0.000 0
AVW CONST_9 C5A C6A N1A C2A 0.000 0.000 0
AVW CONST_10 C6A N1A C2A N3A 0.000 0.000 0
AVW CONST_11 C5A C6A N6A HAN6 0.116 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
AVW chir_01 "C1'A" N9A "C2'A" "O4'A" negativ
AVW chir_02 "C2'A" "C1'A" "O2'A" "C3'A" positiv
AVW chir_03 "C2'N" "C1'N" "F2'N" "C3'N" positiv
AVW chir_04 "C3'A" "C2'A" "O3'A" "C4'A" positiv
AVW chir_05 "C3'N" "C2'N" "O3'N" "C4'N" positiv
AVW chir_06 "C4'A" "C3'A" "O4'A" "C5'A" positiv
AVW chir_07 "C4'N" "C3'N" "O4'N" "C5'N" 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
AVW plan-1 N1A 0.020
AVW plan-1 C2A 0.020
AVW plan-1 C6A 0.020
AVW plan-1 N3A 0.020
AVW plan-1 HC2 0.020
AVW plan-1 C4A 0.020
AVW plan-1 C5A 0.020
AVW plan-1 N9A 0.020
AVW plan-1 N7A 0.020
AVW plan-1 C8A 0.020
AVW plan-1 N6A 0.020
AVW plan-1 HC8 0.020
AVW plan-1 "C1'A" 0.020
AVW plan-1 HANA 0.020
AVW plan-1 HAN6 0.020
AVW plan-2 N6A 0.020
AVW plan-2 C6A 0.020
AVW plan-2 HAN6 0.020
AVW plan-2 HANA 0.020
# ------------------------------------------------------
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