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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
XMF XMF '4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL' non-polymer 65 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XMF
#
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
XMF O21 O OS 0.000 0.000 0.000 0.000
XMF S12 S ST 0.000 -0.842 -1.107 0.289
XMF O13 O OS 0.000 -1.009 -2.251 -0.537
XMF C2 C CR6 0.000 -0.306 -1.720 1.852
XMF C5 C CR16 0.000 -0.584 -3.040 2.203
XMF H5 H H 0.000 -1.124 -3.673 1.510
XMF C4 C CR16 0.000 -0.185 -3.545 3.402
XMF H4 H H 0.000 -0.408 -4.573 3.661
XMF C3 C CR66 0.000 0.516 -2.725 4.303
XMF C9 C CR16 0.000 0.944 -3.211 5.550
XMF H9 H H 0.000 0.736 -4.234 5.836
XMF C11 C CR6 0.000 1.623 -2.389 6.397
XMF CL7 CL CL 0.000 2.151 -2.992 7.936
XMF C10 C CR16 0.000 1.901 -1.068 6.045
XMF H10 H H 0.000 2.443 -0.434 6.737
XMF C8 C CR16 0.000 1.501 -0.564 4.846
XMF H18 H H 0.000 1.723 0.464 4.587
XMF C6 C CR66 0.000 0.798 -1.383 3.946
XMF C1 C CR16 0.000 0.375 -0.900 2.696
XMF H1 H H 0.000 0.591 0.121 2.406
XMF N16 N N 0.000 -2.358 -0.476 0.498
XMF C15 C CH2 0.000 -2.557 0.936 0.861
XMF H152 H H 0.000 -1.592 1.433 0.977
XMF H151 H H 0.000 -3.116 1.007 1.797
XMF C19 C CH2 0.000 -3.561 -1.304 0.327
XMF H191 H H 0.000 -3.960 -1.580 1.306
XMF H192 H H 0.000 -3.310 -2.208 -0.231
XMF C17 C C 0.000 -4.592 -0.515 -0.431
XMF O18 O O 0.000 -5.559 -1.101 -0.872
XMF N20 N N 0.000 -4.489 0.796 -0.650
XMF C14 C CH2 0.000 -3.348 1.612 -0.259
XMF H142 H H 0.000 -3.712 2.583 0.084
XMF H141 H H 0.000 -2.703 1.753 -1.129
XMF C22 C CH2 0.000 -5.605 1.464 -1.325
XMF H221 H H 0.000 -5.659 2.504 -0.996
XMF H222 H H 0.000 -6.538 0.955 -1.074
XMF C30 C CT 0.000 -5.387 1.417 -2.838
XMF C33 C CH2 0.000 -5.443 -0.036 -3.320
XMF H331 H H 0.000 -6.444 -0.439 -3.154
XMF H332 H H 0.000 -4.715 -0.633 -2.766
XMF C27 C CH2 0.000 -5.113 -0.084 -4.813
XMF H272 H H 0.000 -5.831 0.532 -5.360
XMF H271 H H 0.000 -5.179 -1.116 -5.164
XMF C31 C CH2 0.000 -6.478 2.230 -3.538
XMF H311 H H 0.000 -7.451 1.770 -3.352
XMF H312 H H 0.000 -6.285 2.248 -4.613
XMF O32 O OH1 0.000 -6.476 3.565 -3.030
XMF H32 H H 0.000 -7.165 4.078 -3.472
XMF C36 C CH2 0.000 -4.013 2.001 -3.180
XMF H361 H H 0.000 -3.240 1.468 -2.622
XMF H362 H H 0.000 -3.989 3.059 -2.912
XMF C29 C CH2 0.000 -3.759 1.847 -4.680
XMF H291 H H 0.000 -2.792 2.287 -4.930
XMF H292 H H 0.000 -4.547 2.362 -5.234
XMF N24 N NT 0.000 -3.758 0.425 -5.039
XMF C25 C CR6 0.000 -3.530 0.359 -6.410
XMF C26 C CR16 0.000 -2.314 0.775 -6.954
XMF H26 H H 0.000 -1.528 1.157 -6.314
XMF C28 C CR16 0.000 -4.507 -0.131 -7.275
XMF H28 H H 0.000 -5.460 -0.473 -6.890
XMF C35 C CR16 0.000 -4.243 -0.175 -8.628
XMF H35 H H 0.000 -5.000 -0.545 -9.308
XMF N34 N NRD6 0.000 -3.080 0.228 -9.105
XMF C23 C CR16 0.000 -2.128 0.693 -8.317
XMF H23 H H 0.000 -1.188 1.015 -8.748
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
XMF O21 n/a S12 START
XMF S12 O21 N16 .
XMF O13 S12 . .
XMF C2 S12 C5 .
XMF C5 C2 C4 .
XMF H5 C5 . .
XMF C4 C5 C3 .
XMF H4 C4 . .
XMF C3 C4 C9 .
XMF C9 C3 C11 .
XMF H9 C9 . .
XMF C11 C9 C10 .
XMF CL7 C11 . .
XMF C10 C11 C8 .
XMF H10 C10 . .
XMF C8 C10 C6 .
XMF H18 C8 . .
XMF C6 C8 C1 .
XMF C1 C6 H1 .
XMF H1 C1 . .
XMF N16 S12 C19 .
XMF C15 N16 H151 .
XMF H152 C15 . .
XMF H151 C15 . .
XMF C19 N16 C17 .
XMF H191 C19 . .
XMF H192 C19 . .
XMF C17 C19 N20 .
XMF O18 C17 . .
XMF N20 C17 C22 .
XMF C14 N20 H141 .
XMF H142 C14 . .
XMF H141 C14 . .
XMF C22 N20 C30 .
XMF H221 C22 . .
XMF H222 C22 . .
XMF C30 C22 C36 .
XMF C33 C30 C27 .
XMF H331 C33 . .
XMF H332 C33 . .
XMF C27 C33 H271 .
XMF H272 C27 . .
XMF H271 C27 . .
XMF C31 C30 O32 .
XMF H311 C31 . .
XMF H312 C31 . .
XMF O32 C31 H32 .
XMF H32 O32 . .
XMF C36 C30 C29 .
XMF H361 C36 . .
XMF H362 C36 . .
XMF C29 C36 N24 .
XMF H291 C29 . .
XMF H292 C29 . .
XMF N24 C29 C25 .
XMF C25 N24 C28 .
XMF C26 C25 H26 .
XMF H26 C26 . .
XMF C28 C25 C35 .
XMF H28 C28 . .
XMF C35 C28 N34 .
XMF H35 C35 . .
XMF N34 C35 C23 .
XMF C23 N34 H23 .
XMF H23 C23 . END
XMF C1 C2 . ADD
XMF C3 C6 . ADD
XMF C14 C15 . ADD
XMF C23 C26 . ADD
XMF N24 C27 . 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
XMF C1 C2 single 1.390 0.020
XMF C1 C6 double 1.390 0.020
XMF H1 C1 single 1.083 0.020
XMF C5 C2 double 1.390 0.020
XMF C2 S12 single 1.595 0.020
XMF C3 C4 double 1.390 0.020
XMF C3 C6 single 1.490 0.020
XMF C9 C3 single 1.390 0.020
XMF C4 C5 single 1.390 0.020
XMF H4 C4 single 1.083 0.020
XMF H5 C5 single 1.083 0.020
XMF C6 C8 single 1.390 0.020
XMF CL7 C11 single 1.795 0.020
XMF C8 C10 double 1.390 0.020
XMF H18 C8 single 1.083 0.020
XMF C11 C9 double 1.390 0.020
XMF H9 C9 single 1.083 0.020
XMF C10 C11 single 1.390 0.020
XMF H10 C10 single 1.083 0.020
XMF O13 S12 double 1.436 0.020
XMF N16 S12 single 1.520 0.020
XMF S12 O21 double 1.436 0.020
XMF C14 C15 single 1.524 0.020
XMF C14 N20 single 1.455 0.020
XMF H141 C14 single 1.092 0.020
XMF H142 C14 single 1.092 0.020
XMF C15 N16 single 1.455 0.020
XMF H151 C15 single 1.092 0.020
XMF H152 C15 single 1.092 0.020
XMF C19 N16 single 1.455 0.020
XMF O18 C17 double 1.220 0.020
XMF C17 C19 single 1.510 0.020
XMF N20 C17 single 1.330 0.020
XMF H191 C19 single 1.092 0.020
XMF H192 C19 single 1.092 0.020
XMF C22 N20 single 1.455 0.020
XMF C30 C22 single 1.524 0.020
XMF H221 C22 single 1.092 0.020
XMF H222 C22 single 1.092 0.020
XMF C23 C26 double 1.390 0.020
XMF C23 N34 single 1.337 0.020
XMF H23 C23 single 1.083 0.020
XMF C25 N24 single 1.405 0.020
XMF N24 C27 single 1.469 0.020
XMF N24 C29 single 1.469 0.020
XMF C26 C25 single 1.390 0.020
XMF C28 C25 double 1.390 0.020
XMF H26 C26 single 1.083 0.020
XMF C27 C33 single 1.524 0.020
XMF H271 C27 single 1.092 0.020
XMF H272 C27 single 1.092 0.020
XMF C35 C28 single 1.390 0.020
XMF H28 C28 single 1.083 0.020
XMF C29 C36 single 1.524 0.020
XMF H291 C29 single 1.092 0.020
XMF H292 C29 single 1.092 0.020
XMF C31 C30 single 1.524 0.020
XMF C33 C30 single 1.524 0.020
XMF C36 C30 single 1.524 0.020
XMF O32 C31 single 1.432 0.020
XMF H311 C31 single 1.092 0.020
XMF H312 C31 single 1.092 0.020
XMF H32 O32 single 0.967 0.020
XMF H331 C33 single 1.092 0.020
XMF H332 C33 single 1.092 0.020
XMF N34 C35 double 1.337 0.020
XMF H35 C35 single 1.083 0.020
XMF H361 C36 single 1.092 0.020
XMF H362 C36 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
XMF O21 S12 O13 109.500 3.000
XMF O21 S12 C2 109.500 3.000
XMF O21 S12 N16 109.500 3.000
XMF O13 S12 C2 109.500 3.000
XMF O13 S12 N16 109.500 3.000
XMF C2 S12 N16 109.500 3.000
XMF S12 C2 C5 120.000 3.000
XMF S12 C2 C1 120.000 3.000
XMF C5 C2 C1 120.000 3.000
XMF C2 C5 H5 120.000 3.000
XMF C2 C5 C4 120.000 3.000
XMF H5 C5 C4 120.000 3.000
XMF C5 C4 H4 120.000 3.000
XMF C5 C4 C3 120.000 3.000
XMF H4 C4 C3 120.000 3.000
XMF C4 C3 C9 120.000 3.000
XMF C4 C3 C6 120.000 3.000
XMF C9 C3 C6 120.000 3.000
XMF C3 C9 H9 120.000 3.000
XMF C3 C9 C11 120.000 3.000
XMF H9 C9 C11 120.000 3.000
XMF C9 C11 CL7 120.000 3.000
XMF C9 C11 C10 120.000 3.000
XMF CL7 C11 C10 120.000 3.000
XMF C11 C10 H10 120.000 3.000
XMF C11 C10 C8 120.000 3.000
XMF H10 C10 C8 120.000 3.000
XMF C10 C8 H18 120.000 3.000
XMF C10 C8 C6 120.000 3.000
XMF H18 C8 C6 120.000 3.000
XMF C8 C6 C1 120.000 3.000
XMF C8 C6 C3 120.000 3.000
XMF C1 C6 C3 120.000 3.000
XMF C6 C1 H1 120.000 3.000
XMF C6 C1 C2 120.000 3.000
XMF H1 C1 C2 120.000 3.000
XMF S12 N16 C15 120.000 3.000
XMF S12 N16 C19 120.000 3.000
XMF C15 N16 C19 120.000 3.000
XMF N16 C15 H152 109.470 3.000
XMF N16 C15 H151 109.470 3.000
XMF N16 C15 C14 105.000 3.000
XMF H152 C15 H151 107.900 3.000
XMF H152 C15 C14 109.470 3.000
XMF H151 C15 C14 109.470 3.000
XMF N16 C19 H191 109.470 3.000
XMF N16 C19 H192 109.470 3.000
XMF N16 C19 C17 109.500 3.000
XMF H191 C19 H192 107.900 3.000
XMF H191 C19 C17 109.470 3.000
XMF H192 C19 C17 109.470 3.000
XMF C19 C17 O18 120.500 3.000
XMF C19 C17 N20 116.500 3.000
XMF O18 C17 N20 123.000 3.000
XMF C17 N20 C14 127.000 3.000
XMF C17 N20 C22 127.000 3.000
XMF C14 N20 C22 120.000 3.000
XMF N20 C14 H142 109.470 3.000
XMF N20 C14 H141 109.470 3.000
XMF N20 C14 C15 105.000 3.000
XMF H142 C14 H141 107.900 3.000
XMF H142 C14 C15 109.470 3.000
XMF H141 C14 C15 109.470 3.000
XMF N20 C22 H221 109.470 3.000
XMF N20 C22 H222 109.470 3.000
XMF N20 C22 C30 109.500 3.000
XMF H221 C22 H222 107.900 3.000
XMF H221 C22 C30 109.470 3.000
XMF H222 C22 C30 109.470 3.000
XMF C22 C30 C33 111.000 3.000
XMF C22 C30 C31 111.000 3.000
XMF C22 C30 C36 111.000 3.000
XMF C33 C30 C31 111.000 3.000
XMF C33 C30 C36 111.000 3.000
XMF C31 C30 C36 111.000 3.000
XMF C30 C33 H331 109.470 3.000
XMF C30 C33 H332 109.470 3.000
XMF C30 C33 C27 111.000 3.000
XMF H331 C33 H332 107.900 3.000
XMF H331 C33 C27 109.470 3.000
XMF H332 C33 C27 109.470 3.000
XMF C33 C27 H272 109.470 3.000
XMF C33 C27 H271 109.470 3.000
XMF C33 C27 N24 109.470 3.000
XMF H272 C27 H271 107.900 3.000
XMF H272 C27 N24 109.470 3.000
XMF H271 C27 N24 109.470 3.000
XMF C30 C31 H311 109.470 3.000
XMF C30 C31 H312 109.470 3.000
XMF C30 C31 O32 109.470 3.000
XMF H311 C31 H312 107.900 3.000
XMF H311 C31 O32 109.470 3.000
XMF H312 C31 O32 109.470 3.000
XMF C31 O32 H32 109.470 3.000
XMF C30 C36 H361 109.470 3.000
XMF C30 C36 H362 109.470 3.000
XMF C30 C36 C29 111.000 3.000
XMF H361 C36 H362 107.900 3.000
XMF H361 C36 C29 109.470 3.000
XMF H362 C36 C29 109.470 3.000
XMF C36 C29 H291 109.470 3.000
XMF C36 C29 H292 109.470 3.000
XMF C36 C29 N24 109.470 3.000
XMF H291 C29 H292 107.900 3.000
XMF H291 C29 N24 109.470 3.000
XMF H292 C29 N24 109.470 3.000
XMF C29 N24 C25 109.500 3.000
XMF C29 N24 C27 109.470 3.000
XMF C25 N24 C27 109.500 3.000
XMF N24 C25 C26 120.000 3.000
XMF N24 C25 C28 120.000 3.000
XMF C26 C25 C28 120.000 3.000
XMF C25 C26 H26 120.000 3.000
XMF C25 C26 C23 120.000 3.000
XMF H26 C26 C23 120.000 3.000
XMF C25 C28 H28 120.000 3.000
XMF C25 C28 C35 120.000 3.000
XMF H28 C28 C35 120.000 3.000
XMF C28 C35 H35 120.000 3.000
XMF C28 C35 N34 120.000 3.000
XMF H35 C35 N34 120.000 3.000
XMF C35 N34 C23 120.000 3.000
XMF N34 C23 H23 120.000 3.000
XMF N34 C23 C26 120.000 3.000
XMF H23 C23 C26 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
XMF var_1 O21 S12 C2 C5 -157.425 20.000 1
XMF CONST_1 S12 C2 C5 C4 180.000 0.000 0
XMF CONST_2 C2 C5 C4 C3 0.000 0.000 0
XMF CONST_3 C5 C4 C3 C9 180.000 0.000 0
XMF CONST_4 C4 C3 C6 C8 180.000 0.000 0
XMF CONST_5 C4 C3 C9 C11 180.000 0.000 0
XMF CONST_6 C3 C9 C11 C10 0.000 0.000 0
XMF CONST_7 C9 C11 C10 C8 0.000 0.000 0
XMF CONST_8 C11 C10 C8 C6 0.000 0.000 0
XMF CONST_9 C10 C8 C6 C1 180.000 0.000 0
XMF CONST_10 C8 C6 C1 C2 180.000 0.000 0
XMF CONST_11 C6 C1 C2 S12 180.000 0.000 0
XMF var_2 O21 S12 N16 C19 157.432 20.000 1
XMF var_3 S12 N16 C15 C14 120.000 20.000 1
XMF var_4 S12 N16 C19 C17 -150.000 20.000 1
XMF var_5 N16 C19 C17 N20 0.000 20.000 3
XMF CONST_12 C19 C17 N20 C22 180.000 0.000 0
XMF var_6 C17 N20 C14 C15 -30.000 20.000 1
XMF var_7 N20 C14 C15 N16 60.000 20.000 3
XMF var_8 C17 N20 C22 C30 -89.162 20.000 1
XMF var_9 N20 C22 C30 C36 -54.227 20.000 1
XMF var_10 C22 C30 C33 C27 180.000 20.000 1
XMF var_11 C30 C33 C27 N24 60.000 20.000 3
XMF var_12 C22 C30 C31 O32 56.372 20.000 1
XMF var_13 C30 C31 O32 H32 -179.966 20.000 1
XMF var_14 C22 C30 C36 C29 180.000 20.000 1
XMF var_15 C30 C36 C29 N24 -60.000 20.000 3
XMF var_16 C36 C29 N24 C25 180.000 20.000 1
XMF var_17 C29 N24 C27 C33 -60.000 20.000 1
XMF var_18 C29 N24 C25 C28 -114.747 20.000 1
XMF CONST_13 N24 C25 C26 C23 180.000 0.000 0
XMF CONST_14 N24 C25 C28 C35 180.000 0.000 0
XMF CONST_15 C25 C28 C35 N34 0.000 0.000 0
XMF CONST_16 C28 C35 N34 C23 0.000 0.000 0
XMF CONST_17 C35 N34 C23 C26 0.000 0.000 0
XMF CONST_18 N34 C23 C26 C25 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
XMF chir_01 S12 C2 O13 N16 negativ
XMF chir_02 N24 C25 C27 C29 positiv
XMF chir_03 C30 C22 C31 C33 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
XMF plan-1 C1 0.020
XMF plan-1 C2 0.020
XMF plan-1 C6 0.020
XMF plan-1 H1 0.020
XMF plan-1 C4 0.020
XMF plan-1 C5 0.020
XMF plan-1 S12 0.020
XMF plan-1 C3 0.020
XMF plan-1 H4 0.020
XMF plan-1 H5 0.020
XMF plan-1 C8 0.020
XMF plan-1 C10 0.020
XMF plan-1 H18 0.020
XMF plan-1 C11 0.020
XMF plan-1 H10 0.020
XMF plan-1 CL7 0.020
XMF plan-1 C9 0.020
XMF plan-1 H9 0.020
XMF plan-2 N16 0.020
XMF plan-2 S12 0.020
XMF plan-2 C15 0.020
XMF plan-2 C19 0.020
XMF plan-3 C17 0.020
XMF plan-3 O18 0.020
XMF plan-3 C19 0.020
XMF plan-3 N20 0.020
XMF plan-4 N20 0.020
XMF plan-4 C14 0.020
XMF plan-4 C17 0.020
XMF plan-4 C22 0.020
XMF plan-5 C23 0.020
XMF plan-5 C26 0.020
XMF plan-5 N34 0.020
XMF plan-5 H23 0.020
XMF plan-5 C25 0.020
XMF plan-5 C28 0.020
XMF plan-5 C35 0.020
XMF plan-5 N24 0.020
XMF plan-5 H26 0.020
XMF plan-5 H28 0.020
XMF plan-5 H35 0.020
# ------------------------------------------------------
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