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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
HYZ HYZ 'N-[1-(3-fluorobenzyl)-1H-indazol-5-y' non-polymer 60 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HYZ
#
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
HYZ F1 F F 0.000 0.000 0.000 0.000
HYZ C6 C CR6 0.000 -0.445 0.921 0.883
HYZ C1 C CR16 0.000 0.177 2.156 0.969
HYZ H1 H H 0.000 1.020 2.384 0.329
HYZ C5 C CR16 0.000 -1.514 0.626 1.712
HYZ H5 H H 0.000 -1.995 -0.342 1.653
HYZ C4 C CR6 0.000 -1.968 1.570 2.615
HYZ C3 C CR16 0.000 -1.352 2.804 2.694
HYZ H3 H H 0.000 -1.709 3.542 3.402
HYZ C2 C CR16 0.000 -0.280 3.097 1.872
HYZ H2 H H 0.000 0.202 4.065 1.935
HYZ C7 C CH2 0.000 -3.136 1.251 3.513
HYZ H7 H H 0.000 -3.034 1.800 4.451
HYZ H7A H H 0.000 -3.154 0.179 3.719
HYZ N1 N NR5 0.000 -4.382 1.644 2.849
HYZ N2 N NRD5 0.000 -4.996 2.896 2.950
HYZ C8 C CR15 0.000 -6.088 2.919 2.240
HYZ H8 H H 0.000 -6.763 3.759 2.134
HYZ C10 C CR56 0.000 -5.136 0.840 2.029
HYZ C11 C CR16 0.000 -5.005 -0.474 1.587
HYZ H11 H H 0.000 -4.158 -1.070 1.904
HYZ C12 C CR16 0.000 -5.942 -1.011 0.753
HYZ H12 H H 0.000 -5.832 -2.034 0.413
HYZ C13 C CR6 0.000 -7.040 -0.259 0.333
HYZ C14 C CR16 0.000 -7.193 1.047 0.758
HYZ H14 H H 0.000 -8.045 1.630 0.432
HYZ C9 C CR56 0.000 -6.239 1.609 1.613
HYZ N3 N NH1 0.000 -7.990 -0.830 -0.523
HYZ HN3 H H 0.000 -8.202 -1.815 -0.457
HYZ C17 C CR6 0.000 -8.640 -0.041 -1.462
HYZ N5 N NRD6 0.000 -8.289 1.232 -1.634
HYZ C18 C CR16 0.000 -8.897 1.985 -2.527
HYZ H18 H H 0.000 -8.585 3.016 -2.646
HYZ N4 N NRD6 0.000 -9.874 1.522 -3.280
HYZ C15 C CR6 0.000 -10.286 0.261 -3.165
HYZ N6 N NH2 0.000 -11.313 -0.218 -3.963
HYZ HN6A H H 0.000 -11.766 0.388 -4.641
HYZ HN6 H H 0.000 -11.626 -1.181 -3.879
HYZ C16 C CR6 0.000 -9.667 -0.571 -2.237
HYZ C19 C CH2 0.000 -10.096 -2.006 -2.078
HYZ H19 H H 0.000 -11.158 -2.097 -2.318
HYZ H19A H H 0.000 -9.930 -2.322 -1.046
HYZ N7 N NH1 0.000 -9.312 -2.855 -2.984
HYZ HN7 H H 0.000 -8.598 -2.515 -3.612
HYZ N8 N NT 0.000 -9.701 -4.250 -2.858
HYZ C21 C CH2 0.000 -8.561 -5.078 -2.441
HYZ H21A H H 0.000 -8.126 -4.664 -1.529
HYZ H21 H H 0.000 -7.809 -5.084 -3.232
HYZ C22 C CH2 0.000 -10.290 -4.749 -4.107
HYZ H22 H H 0.000 -9.528 -4.757 -4.889
HYZ H22A H H 0.000 -11.112 -4.096 -4.407
HYZ C23 C CH2 0.000 -10.817 -6.169 -3.892
HYZ H23 H H 0.000 -11.242 -6.546 -4.824
HYZ H23A H H 0.000 -11.589 -6.159 -3.119
HYZ C24 C CH2 0.000 -9.664 -7.076 -3.452
HYZ H24 H H 0.000 -8.911 -7.119 -4.241
HYZ H24A H H 0.000 -10.043 -8.082 -3.257
HYZ C20 C CH2 0.000 -9.037 -6.509 -2.177
HYZ H20A H H 0.000 -8.188 -7.128 -1.881
HYZ H20 H H 0.000 -9.779 -6.504 -1.376
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
HYZ F1 n/a C6 START
HYZ C6 F1 C5 .
HYZ C1 C6 H1 .
HYZ H1 C1 . .
HYZ C5 C6 C4 .
HYZ H5 C5 . .
HYZ C4 C5 C7 .
HYZ C3 C4 C2 .
HYZ H3 C3 . .
HYZ C2 C3 H2 .
HYZ H2 C2 . .
HYZ C7 C4 N1 .
HYZ H7 C7 . .
HYZ H7A C7 . .
HYZ N1 C7 C10 .
HYZ N2 N1 C8 .
HYZ C8 N2 H8 .
HYZ H8 C8 . .
HYZ C10 N1 C11 .
HYZ C11 C10 C12 .
HYZ H11 C11 . .
HYZ C12 C11 C13 .
HYZ H12 C12 . .
HYZ C13 C12 N3 .
HYZ C14 C13 C9 .
HYZ H14 C14 . .
HYZ C9 C14 . .
HYZ N3 C13 C17 .
HYZ HN3 N3 . .
HYZ C17 N3 C16 .
HYZ N5 C17 C18 .
HYZ C18 N5 N4 .
HYZ H18 C18 . .
HYZ N4 C18 C15 .
HYZ C15 N4 N6 .
HYZ N6 C15 HN6 .
HYZ HN6A N6 . .
HYZ HN6 N6 . .
HYZ C16 C17 C19 .
HYZ C19 C16 N7 .
HYZ H19 C19 . .
HYZ H19A C19 . .
HYZ N7 C19 N8 .
HYZ HN7 N7 . .
HYZ N8 N7 C22 .
HYZ C21 N8 H21 .
HYZ H21A C21 . .
HYZ H21 C21 . .
HYZ C22 N8 C23 .
HYZ H22 C22 . .
HYZ H22A C22 . .
HYZ C23 C22 C24 .
HYZ H23 C23 . .
HYZ H23A C23 . .
HYZ C24 C23 C20 .
HYZ H24 C24 . .
HYZ H24A C24 . .
HYZ C20 C24 H20 .
HYZ H20A C20 . .
HYZ H20 C20 . END
HYZ C1 C2 . ADD
HYZ C8 C9 . ADD
HYZ C9 C10 . ADD
HYZ C15 C16 . ADD
HYZ C20 C21 . 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
HYZ C1 C2 double 1.390 0.020
HYZ C1 C6 single 1.390 0.020
HYZ H1 C1 single 1.083 0.020
HYZ C2 C3 single 1.390 0.020
HYZ H2 C2 single 1.083 0.020
HYZ C3 C4 double 1.390 0.020
HYZ H3 C3 single 1.083 0.020
HYZ N6 C15 single 1.355 0.020
HYZ HN6 N6 single 1.010 0.020
HYZ HN6A N6 single 1.010 0.020
HYZ N1 C7 single 1.462 0.020
HYZ C7 C4 single 1.511 0.020
HYZ H7 C7 single 1.092 0.020
HYZ H7A C7 single 1.092 0.020
HYZ C8 C9 single 1.440 0.020
HYZ C8 N2 double 1.350 0.020
HYZ H8 C8 single 1.083 0.020
HYZ C9 C14 double 1.390 0.020
HYZ C9 C10 single 1.490 0.020
HYZ C11 C10 double 1.390 0.020
HYZ C10 N1 single 1.337 0.020
HYZ C12 C11 single 1.390 0.020
HYZ H11 C11 single 1.083 0.020
HYZ C13 C12 double 1.390 0.020
HYZ H12 C12 single 1.083 0.020
HYZ N3 C13 single 1.350 0.020
HYZ C14 C13 single 1.390 0.020
HYZ H14 C14 single 1.083 0.020
HYZ C15 C16 double 1.487 0.020
HYZ C15 N4 single 1.350 0.020
HYZ C19 C16 single 1.511 0.020
HYZ C16 C17 single 1.487 0.020
HYZ N7 C19 single 1.450 0.020
HYZ H19 C19 single 1.092 0.020
HYZ H19A C19 single 1.092 0.020
HYZ C20 C21 single 1.524 0.020
HYZ C20 C24 single 1.524 0.020
HYZ H20 C20 single 1.092 0.020
HYZ H20A C20 single 1.092 0.020
HYZ C21 N8 single 1.469 0.020
HYZ H21 C21 single 1.092 0.020
HYZ H21A C21 single 1.092 0.020
HYZ C22 N8 single 1.469 0.020
HYZ C23 C22 single 1.524 0.020
HYZ H22 C22 single 1.092 0.020
HYZ H22A C22 single 1.092 0.020
HYZ C24 C23 single 1.524 0.020
HYZ H24 C24 single 1.092 0.020
HYZ H24A C24 single 1.092 0.020
HYZ C4 C5 single 1.390 0.020
HYZ C5 C6 double 1.390 0.020
HYZ H5 C5 single 1.083 0.020
HYZ C6 F1 single 1.345 0.020
HYZ N2 N1 single 1.402 0.020
HYZ C17 N3 single 1.350 0.020
HYZ HN3 N3 single 1.010 0.020
HYZ N4 C18 double 1.337 0.020
HYZ N5 C17 double 1.350 0.020
HYZ C18 N5 single 1.337 0.020
HYZ H18 C18 single 1.083 0.020
HYZ N8 N7 single 1.410 0.020
HYZ HN7 N7 single 1.010 0.020
HYZ H23 C23 single 1.092 0.020
HYZ H23A C23 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
HYZ F1 C6 C1 120.000 3.000
HYZ F1 C6 C5 120.000 3.000
HYZ C1 C6 C5 120.000 3.000
HYZ C6 C1 H1 120.000 3.000
HYZ C6 C1 C2 120.000 3.000
HYZ H1 C1 C2 120.000 3.000
HYZ C6 C5 H5 120.000 3.000
HYZ C6 C5 C4 120.000 3.000
HYZ H5 C5 C4 120.000 3.000
HYZ C5 C4 C3 120.000 3.000
HYZ C5 C4 C7 120.000 3.000
HYZ C3 C4 C7 120.000 3.000
HYZ C4 C3 H3 120.000 3.000
HYZ C4 C3 C2 120.000 3.000
HYZ H3 C3 C2 120.000 3.000
HYZ C3 C2 H2 120.000 3.000
HYZ C3 C2 C1 120.000 3.000
HYZ H2 C2 C1 120.000 3.000
HYZ C4 C7 H7 109.470 3.000
HYZ C4 C7 H7A 109.470 3.000
HYZ C4 C7 N1 109.500 3.000
HYZ H7 C7 H7A 107.900 3.000
HYZ H7 C7 N1 109.500 3.000
HYZ H7A C7 N1 109.500 3.000
HYZ C7 N1 N2 108.000 3.000
HYZ C7 N1 C10 126.000 3.000
HYZ N2 N1 C10 108.000 3.000
HYZ N1 N2 C8 108.000 3.000
HYZ N2 C8 H8 126.000 3.000
HYZ N2 C8 C9 108.000 3.000
HYZ H8 C8 C9 108.000 3.000
HYZ N1 C10 C11 132.000 3.000
HYZ N1 C10 C9 108.000 3.000
HYZ C11 C10 C9 120.000 3.000
HYZ C10 C11 H11 120.000 3.000
HYZ C10 C11 C12 120.000 3.000
HYZ H11 C11 C12 120.000 3.000
HYZ C11 C12 H12 120.000 3.000
HYZ C11 C12 C13 120.000 3.000
HYZ H12 C12 C13 120.000 3.000
HYZ C12 C13 C14 120.000 3.000
HYZ C12 C13 N3 120.000 3.000
HYZ C14 C13 N3 120.000 3.000
HYZ C13 C14 H14 120.000 3.000
HYZ C13 C14 C9 120.000 3.000
HYZ H14 C14 C9 120.000 3.000
HYZ C14 C9 C8 126.000 3.000
HYZ C14 C9 C10 120.000 3.000
HYZ C8 C9 C10 120.000 3.000
HYZ C13 N3 HN3 120.000 3.000
HYZ C13 N3 C17 120.000 3.000
HYZ HN3 N3 C17 120.000 3.000
HYZ N3 C17 N5 120.000 3.000
HYZ N3 C17 C16 120.000 3.000
HYZ N5 C17 C16 120.000 3.000
HYZ C17 N5 C18 120.000 3.000
HYZ N5 C18 H18 120.000 3.000
HYZ N5 C18 N4 120.000 3.000
HYZ H18 C18 N4 120.000 3.000
HYZ C18 N4 C15 120.000 3.000
HYZ N4 C15 N6 120.000 3.000
HYZ N4 C15 C16 120.000 3.000
HYZ N6 C15 C16 120.000 3.000
HYZ C15 N6 HN6A 120.000 3.000
HYZ C15 N6 HN6 120.000 3.000
HYZ HN6A N6 HN6 120.000 3.000
HYZ C17 C16 C19 120.000 3.000
HYZ C17 C16 C15 120.000 3.000
HYZ C19 C16 C15 120.000 3.000
HYZ C16 C19 H19 109.470 3.000
HYZ C16 C19 H19A 109.470 3.000
HYZ C16 C19 N7 109.500 3.000
HYZ H19 C19 H19A 107.900 3.000
HYZ H19 C19 N7 109.470 3.000
HYZ H19A C19 N7 109.470 3.000
HYZ C19 N7 HN7 118.500 3.000
HYZ C19 N7 N8 120.000 3.000
HYZ HN7 N7 N8 120.000 3.000
HYZ N7 N8 C21 109.500 3.000
HYZ N7 N8 C22 109.500 3.000
HYZ C21 N8 C22 109.470 3.000
HYZ N8 C21 H21A 109.470 3.000
HYZ N8 C21 H21 109.470 3.000
HYZ N8 C21 C20 109.470 3.000
HYZ H21A C21 H21 107.900 3.000
HYZ H21A C21 C20 109.470 3.000
HYZ H21 C21 C20 109.470 3.000
HYZ N8 C22 H22 109.470 3.000
HYZ N8 C22 H22A 109.470 3.000
HYZ N8 C22 C23 109.470 3.000
HYZ H22 C22 H22A 107.900 3.000
HYZ H22 C22 C23 109.470 3.000
HYZ H22A C22 C23 109.470 3.000
HYZ C22 C23 H23 109.470 3.000
HYZ C22 C23 H23A 109.470 3.000
HYZ C22 C23 C24 111.000 3.000
HYZ H23 C23 H23A 107.900 3.000
HYZ H23 C23 C24 109.470 3.000
HYZ H23A C23 C24 109.470 3.000
HYZ C23 C24 H24 109.470 3.000
HYZ C23 C24 H24A 109.470 3.000
HYZ C23 C24 C20 111.000 3.000
HYZ H24 C24 H24A 107.900 3.000
HYZ H24 C24 C20 109.470 3.000
HYZ H24A C24 C20 109.470 3.000
HYZ C24 C20 H20A 109.470 3.000
HYZ C24 C20 H20 109.470 3.000
HYZ C24 C20 C21 111.000 3.000
HYZ H20A C20 H20 107.900 3.000
HYZ H20A C20 C21 109.470 3.000
HYZ H20 C20 C21 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
HYZ CONST_1 F1 C6 C1 C2 180.000 0.000 0
HYZ CONST_2 C6 C1 C2 C3 0.000 0.000 0
HYZ CONST_3 F1 C6 C5 C4 180.000 0.000 0
HYZ CONST_4 C6 C5 C4 C7 180.000 0.000 0
HYZ CONST_5 C5 C4 C3 C2 0.000 0.000 0
HYZ CONST_6 C4 C3 C2 C1 0.000 0.000 0
HYZ var_1 C5 C4 C7 N1 -89.985 20.000 2
HYZ var_2 C4 C7 N1 C10 90.047 20.000 1
HYZ CONST_7 C7 N1 N2 C8 180.000 0.000 0
HYZ CONST_8 N1 N2 C8 C9 0.000 0.000 0
HYZ CONST_9 N2 C8 C9 C14 180.000 0.000 0
HYZ CONST_10 C7 N1 C10 C11 0.000 0.000 0
HYZ CONST_11 N1 C10 C11 C12 180.000 0.000 0
HYZ CONST_12 C10 C11 C12 C13 0.000 0.000 0
HYZ CONST_13 C11 C12 C13 N3 180.000 0.000 0
HYZ CONST_14 C12 C13 C14 C9 0.000 0.000 0
HYZ CONST_15 C13 C14 C9 C8 180.000 0.000 0
HYZ CONST_16 C14 C9 C10 N1 180.000 0.000 0
HYZ var_3 C12 C13 N3 C17 -146.916 20.000 1
HYZ var_4 C13 N3 C17 C16 -174.409 20.000 1
HYZ CONST_17 N3 C17 N5 C18 180.000 0.000 0
HYZ CONST_18 C17 N5 C18 N4 0.000 0.000 0
HYZ CONST_19 N5 C18 N4 C15 0.000 0.000 0
HYZ CONST_20 C18 N4 C15 N6 180.000 0.000 0
HYZ CONST_21 N4 C15 C16 C17 0.000 0.000 0
HYZ CONST_22 N4 C15 N6 HN6 179.766 0.000 0
HYZ CONST_23 N3 C17 C16 C19 0.000 0.000 0
HYZ var_5 C17 C16 C19 N7 -89.945 20.000 2
HYZ var_6 C16 C19 N7 N8 -179.985 20.000 3
HYZ var_7 C19 N7 N8 C22 115.765 20.000 1
HYZ var_8 N7 N8 C21 C20 180.000 20.000 1
HYZ var_9 N7 N8 C22 C23 180.000 20.000 1
HYZ var_10 N8 C22 C23 C24 -60.000 20.000 3
HYZ var_11 C22 C23 C24 C20 60.000 20.000 3
HYZ var_12 C23 C24 C20 C21 -60.000 20.000 3
HYZ var_13 C24 C20 C21 N8 60.000 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
HYZ chir_01 N8 C21 C22 N7 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
HYZ plan-1 C1 0.020
HYZ plan-1 C2 0.020
HYZ plan-1 C6 0.020
HYZ plan-1 H1 0.020
HYZ plan-1 C3 0.020
HYZ plan-1 C4 0.020
HYZ plan-1 C5 0.020
HYZ plan-1 H2 0.020
HYZ plan-1 H3 0.020
HYZ plan-1 C7 0.020
HYZ plan-1 H5 0.020
HYZ plan-1 F1 0.020
HYZ plan-2 N6 0.020
HYZ plan-2 C15 0.020
HYZ plan-2 HN6 0.020
HYZ plan-2 HN6A 0.020
HYZ plan-3 C8 0.020
HYZ plan-3 C9 0.020
HYZ plan-3 N2 0.020
HYZ plan-3 H8 0.020
HYZ plan-3 N1 0.020
HYZ plan-3 C10 0.020
HYZ plan-3 C14 0.020
HYZ plan-3 C11 0.020
HYZ plan-3 C12 0.020
HYZ plan-3 C13 0.020
HYZ plan-3 H11 0.020
HYZ plan-3 H12 0.020
HYZ plan-3 N3 0.020
HYZ plan-3 H14 0.020
HYZ plan-3 C7 0.020
HYZ plan-3 HN3 0.020
HYZ plan-4 C15 0.020
HYZ plan-4 N6 0.020
HYZ plan-4 C16 0.020
HYZ plan-4 N4 0.020
HYZ plan-4 C17 0.020
HYZ plan-4 N5 0.020
HYZ plan-4 C18 0.020
HYZ plan-4 C19 0.020
HYZ plan-4 N3 0.020
HYZ plan-4 H18 0.020
HYZ plan-4 HN6A 0.020
HYZ plan-4 HN6 0.020
HYZ plan-4 HN3 0.020
HYZ plan-5 N3 0.020
HYZ plan-5 C13 0.020
HYZ plan-5 C17 0.020
HYZ plan-5 HN3 0.020
HYZ plan-6 N7 0.020
HYZ plan-6 C19 0.020
HYZ plan-6 N8 0.020
HYZ plan-6 HN7 0.020
# ------------------------------------------------------
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