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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
NF NF 'N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHA' non-polymer 69 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NF
#
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
NF O33 O O 0.000 0.000 0.000 0.000
NF C33 C CR6 0.000 0.140 -1.129 -0.429
NF CX5 C CR66 0.000 1.187 -1.410 -1.421
NF C43 C CR16 0.000 2.038 -0.425 -1.899
NF H43 H H 0.000 1.943 0.592 -1.539
NF C53 C CR16 0.000 3.013 -0.739 -2.839
NF H53 H H 0.000 3.669 0.043 -3.202
NF C63 C CR16 0.000 3.163 -2.009 -3.315
NF H63 H H 0.000 3.932 -2.225 -4.047
NF CXP C CR66 0.000 2.322 -3.037 -2.858
NF CXF C CR66 0.000 1.328 -2.731 -1.904
NF C73 C CR16 0.000 2.435 -4.361 -3.318
NF H73 H H 0.000 3.191 -4.616 -4.051
NF C83 C CR16 0.000 1.593 -5.325 -2.844
NF H83 H H 0.000 1.693 -6.340 -3.209
NF C93 C CR16 0.000 0.610 -5.036 -1.904
NF H93 H H 0.000 -0.043 -5.822 -1.546
NF CXV C CR66 0.000 0.465 -3.742 -1.424
NF C13 C CR6 0.000 -0.555 -3.385 -0.427
NF O13 O O 0.000 -1.307 -4.239 0.002
NF N23 N NR6 0.000 -0.666 -2.116 0.008
NF C92 C CH2 0.000 -1.698 -1.797 0.999
NF H912 H H 0.000 -1.358 -0.970 1.626
NF H922 H H 0.000 -1.885 -2.673 1.624
NF C82 C CH2 0.000 -2.988 -1.397 0.280
NF H812 H H 0.000 -3.327 -2.224 -0.347
NF H822 H H 0.000 -2.799 -0.522 -0.345
NF N72 N NT2 1.000 -4.023 -1.078 1.274
NF H712 H H 0.000 -3.701 -0.296 1.867
NF H722 H H 0.000 -4.199 -1.906 1.865
NF C62 C CH2 0.000 -5.261 -0.693 0.584
NF H612 H H 0.000 -5.600 -1.521 -0.043
NF H622 H H 0.000 -5.072 0.182 -0.041
NF C52 C CH2 0.000 -6.338 -0.361 1.618
NF H512 H H 0.000 -5.997 0.466 2.244
NF H522 H H 0.000 -6.525 -1.237 2.242
NF C42 C CH2 0.000 -7.629 0.040 0.900
NF H412 H H 0.000 -7.968 -0.788 0.272
NF H422 H H 0.000 -7.441 0.915 0.275
NF N32 N NT2 1.000 -8.663 0.359 1.892
NF H312 H H 0.000 -8.341 1.141 2.485
NF H322 H H 0.000 -8.840 -0.470 2.483
NF C22 C CH2 0.000 -9.902 0.743 1.203
NF H212 H H 0.000 -10.240 -0.084 0.575
NF H222 H H 0.000 -9.713 1.618 0.577
NF C12 C CH2 0.000 -10.980 1.076 2.236
NF H112 H H 0.000 -10.639 1.902 2.863
NF H122 H H 0.000 -11.166 0.200 2.861
NF N21 N NR6 0.000 -12.215 1.459 1.549
NF C31 C CR6 0.000 -12.412 2.756 1.245
NF O31 O O 0.000 -11.571 3.581 1.543
NF CX3 C CR66 0.000 -13.640 3.179 0.556
NF C41 C CR16 0.000 -13.884 4.504 0.224
NF H41 H H 0.000 -13.156 5.266 0.473
NF C51 C CR16 0.000 -15.061 4.855 -0.427
NF H51 H H 0.000 -15.236 5.894 -0.677
NF C61 C CR16 0.000 -16.000 3.923 -0.759
NF H61 H H 0.000 -16.907 4.225 -1.268
NF CXN C CR66 0.000 -15.792 2.568 -0.441
NF CXD C CR66 0.000 -14.602 2.200 0.220
NF C71 C CR16 0.000 -16.729 1.571 -0.761
NF H71 H H 0.000 -17.648 1.835 -1.270
NF C81 C CR16 0.000 -16.481 0.269 -0.431
NF H81 H H 0.000 -17.212 -0.488 -0.684
NF C91 C CR16 0.000 -15.312 -0.107 0.221
NF H91 H H 0.000 -15.146 -1.147 0.474
NF CXT C CR66 0.000 -14.360 0.846 0.548
NF C11 C CR6 0.000 -13.111 0.501 1.243
NF O11 O O 0.000 -12.884 -0.656 1.540
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
NF O33 n/a C33 START
NF C33 O33 N23 .
NF CX5 C33 C43 .
NF C43 CX5 C53 .
NF H43 C43 . .
NF C53 C43 C63 .
NF H53 C53 . .
NF C63 C53 CXP .
NF H63 C63 . .
NF CXP C63 C73 .
NF CXF CXP . .
NF C73 CXP C83 .
NF H73 C73 . .
NF C83 C73 C93 .
NF H83 C83 . .
NF C93 C83 CXV .
NF H93 C93 . .
NF CXV C93 C13 .
NF C13 CXV O13 .
NF O13 C13 . .
NF N23 C33 C92 .
NF C92 N23 C82 .
NF H912 C92 . .
NF H922 C92 . .
NF C82 C92 N72 .
NF H812 C82 . .
NF H822 C82 . .
NF N72 C82 C62 .
NF H712 N72 . .
NF H722 N72 . .
NF C62 N72 C52 .
NF H612 C62 . .
NF H622 C62 . .
NF C52 C62 C42 .
NF H512 C52 . .
NF H522 C52 . .
NF C42 C52 N32 .
NF H412 C42 . .
NF H422 C42 . .
NF N32 C42 C22 .
NF H312 N32 . .
NF H322 N32 . .
NF C22 N32 C12 .
NF H212 C22 . .
NF H222 C22 . .
NF C12 C22 N21 .
NF H112 C12 . .
NF H122 C12 . .
NF N21 C12 C31 .
NF C31 N21 CX3 .
NF O31 C31 . .
NF CX3 C31 C41 .
NF C41 CX3 C51 .
NF H41 C41 . .
NF C51 C41 C61 .
NF H51 C51 . .
NF C61 C51 CXN .
NF H61 C61 . .
NF CXN C61 C71 .
NF CXD CXN . .
NF C71 CXN C81 .
NF H71 C71 . .
NF C81 C71 C91 .
NF H81 C81 . .
NF C91 C81 CXT .
NF H91 C91 . .
NF CXT C91 C11 .
NF C11 CXT O11 .
NF O11 C11 . END
NF C11 N21 . ADD
NF CX3 CXD . ADD
NF CXD CXT . ADD
NF C13 N23 . ADD
NF CX5 CXF . ADD
NF CXF CXV . 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
NF O11 C11 double 1.250 0.020
NF C11 N21 single 1.410 0.020
NF C11 CXT single 1.490 0.020
NF N21 C12 single 1.465 0.020
NF C31 N21 single 1.410 0.020
NF C12 C22 single 1.524 0.020
NF H112 C12 single 1.092 0.020
NF H122 C12 single 1.092 0.020
NF O31 C31 double 1.250 0.020
NF CX3 C31 single 1.490 0.020
NF CX3 CXD double 1.490 0.020
NF C41 CX3 single 1.390 0.020
NF CXD CXT single 1.490 0.020
NF CXD CXN single 1.490 0.020
NF CXT C91 double 1.390 0.020
NF C91 C81 single 1.390 0.020
NF H91 C91 single 1.083 0.020
NF C81 C71 double 1.390 0.020
NF H81 C81 single 1.083 0.020
NF C71 CXN single 1.390 0.020
NF H71 C71 single 1.083 0.020
NF CXN C61 double 1.390 0.020
NF C61 C51 single 1.390 0.020
NF H61 C61 single 1.083 0.020
NF C51 C41 double 1.390 0.020
NF H51 C51 single 1.083 0.020
NF H41 C41 single 1.083 0.020
NF C22 N32 single 1.472 0.020
NF H212 C22 single 1.092 0.020
NF H222 C22 single 1.092 0.020
NF N32 C42 single 1.472 0.020
NF H312 N32 single 1.033 0.020
NF H322 N32 single 1.033 0.020
NF C42 C52 single 1.524 0.020
NF H412 C42 single 1.092 0.020
NF H422 C42 single 1.092 0.020
NF C52 C62 single 1.524 0.020
NF H512 C52 single 1.092 0.020
NF H522 C52 single 1.092 0.020
NF C62 N72 single 1.472 0.020
NF H612 C62 single 1.092 0.020
NF H622 C62 single 1.092 0.020
NF N72 C82 single 1.472 0.020
NF H712 N72 single 1.033 0.020
NF H722 N72 single 1.033 0.020
NF C82 C92 single 1.524 0.020
NF H812 C82 single 1.092 0.020
NF H822 C82 single 1.092 0.020
NF O13 C13 double 1.250 0.020
NF C13 N23 single 1.410 0.020
NF C13 CXV single 1.490 0.020
NF C92 N23 single 1.465 0.020
NF N23 C33 single 1.410 0.020
NF H912 C92 single 1.092 0.020
NF H922 C92 single 1.092 0.020
NF C33 O33 double 1.250 0.020
NF CX5 C33 single 1.490 0.020
NF CX5 CXF double 1.490 0.020
NF C43 CX5 single 1.390 0.020
NF CXF CXV single 1.490 0.020
NF CXF CXP single 1.490 0.020
NF CXV C93 double 1.390 0.020
NF C93 C83 single 1.390 0.020
NF H93 C93 single 1.083 0.020
NF C83 C73 double 1.390 0.020
NF H83 C83 single 1.083 0.020
NF C73 CXP single 1.390 0.020
NF H73 C73 single 1.083 0.020
NF CXP C63 double 1.390 0.020
NF C63 C53 single 1.390 0.020
NF H63 C63 single 1.083 0.020
NF C53 C43 double 1.390 0.020
NF H53 C53 single 1.083 0.020
NF H43 C43 single 1.083 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
NF O33 C33 CX5 120.000 3.000
NF O33 C33 N23 120.000 3.000
NF CX5 C33 N23 120.000 3.000
NF C33 CX5 C43 120.000 3.000
NF C33 CX5 CXF 120.000 3.000
NF C43 CX5 CXF 120.000 3.000
NF CX5 C43 H43 120.000 3.000
NF CX5 C43 C53 120.000 3.000
NF H43 C43 C53 120.000 3.000
NF C43 C53 H53 120.000 3.000
NF C43 C53 C63 120.000 3.000
NF H53 C53 C63 120.000 3.000
NF C53 C63 H63 120.000 3.000
NF C53 C63 CXP 120.000 3.000
NF H63 C63 CXP 120.000 3.000
NF C63 CXP CXF 120.000 3.000
NF C63 CXP C73 120.000 3.000
NF CXF CXP C73 120.000 3.000
NF CXP CXF CX5 120.000 3.000
NF CXP CXF CXV 120.000 3.000
NF CX5 CXF CXV 120.000 3.000
NF CXP C73 H73 120.000 3.000
NF CXP C73 C83 120.000 3.000
NF H73 C73 C83 120.000 3.000
NF C73 C83 H83 120.000 3.000
NF C73 C83 C93 120.000 3.000
NF H83 C83 C93 120.000 3.000
NF C83 C93 H93 120.000 3.000
NF C83 C93 CXV 120.000 3.000
NF H93 C93 CXV 120.000 3.000
NF C93 CXV C13 120.000 3.000
NF C93 CXV CXF 120.000 3.000
NF C13 CXV CXF 120.000 3.000
NF CXV C13 O13 120.000 3.000
NF CXV C13 N23 120.000 3.000
NF O13 C13 N23 120.000 3.000
NF C33 N23 C92 120.000 3.000
NF C33 N23 C13 120.000 3.000
NF C92 N23 C13 120.000 3.000
NF N23 C92 H912 109.470 3.000
NF N23 C92 H922 109.470 3.000
NF N23 C92 C82 109.470 3.000
NF H912 C92 H922 107.900 3.000
NF H912 C92 C82 109.470 3.000
NF H922 C92 C82 109.470 3.000
NF C92 C82 H812 109.470 3.000
NF C92 C82 H822 109.470 3.000
NF C92 C82 N72 109.500 3.000
NF H812 C82 H822 107.900 3.000
NF H812 C82 N72 109.500 3.000
NF H822 C82 N72 109.500 3.000
NF C82 N72 H712 109.500 3.000
NF C82 N72 H722 109.500 3.000
NF C82 N72 C62 109.500 3.000
NF H712 N72 H722 109.500 3.000
NF H712 N72 C62 109.500 3.000
NF H722 N72 C62 109.500 3.000
NF N72 C62 H612 109.500 3.000
NF N72 C62 H622 109.500 3.000
NF N72 C62 C52 109.500 3.000
NF H612 C62 H622 107.900 3.000
NF H612 C62 C52 109.470 3.000
NF H622 C62 C52 109.470 3.000
NF C62 C52 H512 109.470 3.000
NF C62 C52 H522 109.470 3.000
NF C62 C52 C42 111.000 3.000
NF H512 C52 H522 107.900 3.000
NF H512 C52 C42 109.470 3.000
NF H522 C52 C42 109.470 3.000
NF C52 C42 H412 109.470 3.000
NF C52 C42 H422 109.470 3.000
NF C52 C42 N32 109.500 3.000
NF H412 C42 H422 107.900 3.000
NF H412 C42 N32 109.500 3.000
NF H422 C42 N32 109.500 3.000
NF C42 N32 H312 109.500 3.000
NF C42 N32 H322 109.500 3.000
NF C42 N32 C22 109.500 3.000
NF H312 N32 H322 109.500 3.000
NF H312 N32 C22 109.500 3.000
NF H322 N32 C22 109.500 3.000
NF N32 C22 H212 109.500 3.000
NF N32 C22 H222 109.500 3.000
NF N32 C22 C12 109.500 3.000
NF H212 C22 H222 107.900 3.000
NF H212 C22 C12 109.470 3.000
NF H222 C22 C12 109.470 3.000
NF C22 C12 H112 109.470 3.000
NF C22 C12 H122 109.470 3.000
NF C22 C12 N21 109.470 3.000
NF H112 C12 H122 107.900 3.000
NF H112 C12 N21 109.470 3.000
NF H122 C12 N21 109.470 3.000
NF C12 N21 C31 120.000 3.000
NF C12 N21 C11 120.000 3.000
NF C31 N21 C11 120.000 3.000
NF N21 C31 O31 120.000 3.000
NF N21 C31 CX3 120.000 3.000
NF O31 C31 CX3 120.000 3.000
NF C31 CX3 C41 120.000 3.000
NF C31 CX3 CXD 120.000 3.000
NF C41 CX3 CXD 120.000 3.000
NF CX3 C41 H41 120.000 3.000
NF CX3 C41 C51 120.000 3.000
NF H41 C41 C51 120.000 3.000
NF C41 C51 H51 120.000 3.000
NF C41 C51 C61 120.000 3.000
NF H51 C51 C61 120.000 3.000
NF C51 C61 H61 120.000 3.000
NF C51 C61 CXN 120.000 3.000
NF H61 C61 CXN 120.000 3.000
NF C61 CXN CXD 120.000 3.000
NF C61 CXN C71 120.000 3.000
NF CXD CXN C71 120.000 3.000
NF CXN CXD CX3 120.000 3.000
NF CXN CXD CXT 120.000 3.000
NF CX3 CXD CXT 120.000 3.000
NF CXN C71 H71 120.000 3.000
NF CXN C71 C81 120.000 3.000
NF H71 C71 C81 120.000 3.000
NF C71 C81 H81 120.000 3.000
NF C71 C81 C91 120.000 3.000
NF H81 C81 C91 120.000 3.000
NF C81 C91 H91 120.000 3.000
NF C81 C91 CXT 120.000 3.000
NF H91 C91 CXT 120.000 3.000
NF C91 CXT C11 120.000 3.000
NF C91 CXT CXD 120.000 3.000
NF C11 CXT CXD 120.000 3.000
NF CXT C11 O11 120.000 3.000
NF CXT C11 N21 120.000 3.000
NF O11 C11 N21 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
NF CONST_1 O33 C33 CX5 C43 0.000 0.000 0
NF CONST_2 C33 CX5 CXF CXP 180.000 0.000 0
NF CONST_3 C33 CX5 C43 C53 180.000 0.000 0
NF CONST_4 CX5 C43 C53 C63 0.000 0.000 0
NF CONST_5 C43 C53 C63 CXP 0.000 0.000 0
NF CONST_6 C53 C63 CXP C73 180.000 0.000 0
NF CONST_7 C63 CXP CXF CX5 0.000 0.000 0
NF CONST_8 CXP CXF CXV C93 0.000 0.000 0
NF CONST_9 C63 CXP C73 C83 180.000 0.000 0
NF CONST_10 CXP C73 C83 C93 0.000 0.000 0
NF CONST_11 C73 C83 C93 CXV 0.000 0.000 0
NF CONST_12 C83 C93 CXV C13 180.000 0.000 0
NF CONST_13 C93 CXV C13 O13 0.000 0.000 0
NF CONST_14 CXV C13 N23 C33 0.000 0.000 0
NF CONST_15 O33 C33 N23 C92 0.000 0.000 0
NF var_1 C33 N23 C92 C82 90.022 20.000 1
NF var_2 N23 C92 C82 N72 -180.000 20.000 3
NF var_3 C92 C82 N72 C62 179.998 20.000 1
NF var_4 C82 N72 C62 C52 -179.998 20.000 1
NF var_5 N72 C62 C52 C42 -179.998 20.000 3
NF var_6 C62 C52 C42 N32 179.998 20.000 3
NF var_7 C52 C42 N32 C22 179.998 20.000 1
NF var_8 C42 N32 C22 C12 -179.998 20.000 1
NF var_9 N32 C22 C12 N21 180.000 20.000 3
NF var_10 C22 C12 N21 C31 -89.937 20.000 1
NF CONST_16 C12 N21 C31 CX3 180.000 0.000 0
NF CONST_17 N21 C31 CX3 C41 180.000 0.000 0
NF CONST_18 C31 CX3 CXD CXN 180.000 0.000 0
NF CONST_19 C31 CX3 C41 C51 180.000 0.000 0
NF CONST_20 CX3 C41 C51 C61 0.000 0.000 0
NF CONST_21 C41 C51 C61 CXN 0.000 0.000 0
NF CONST_22 C51 C61 CXN C71 180.000 0.000 0
NF CONST_23 C61 CXN CXD CX3 0.000 0.000 0
NF CONST_24 CXN CXD CXT C91 0.000 0.000 0
NF CONST_25 C61 CXN C71 C81 180.000 0.000 0
NF CONST_26 CXN C71 C81 C91 0.000 0.000 0
NF CONST_27 C71 C81 C91 CXT 0.000 0.000 0
NF CONST_28 C81 C91 CXT C11 180.000 0.000 0
NF CONST_29 C91 CXT C11 O11 0.000 0.000 0
NF CONST_30 CXT C11 N21 C12 180.000 0.000 0
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
NF plan-1 C11 0.020
NF plan-1 O11 0.020
NF plan-1 N21 0.020
NF plan-1 CXT 0.020
NF plan-1 C31 0.020
NF plan-1 C12 0.020
NF plan-1 O31 0.020
NF plan-1 CX3 0.020
NF plan-1 CXD 0.020
NF plan-1 C41 0.020
NF plan-1 C61 0.020
NF plan-1 C51 0.020
NF plan-1 CXN 0.020
NF plan-1 C91 0.020
NF plan-1 C81 0.020
NF plan-1 C71 0.020
NF plan-1 H91 0.020
NF plan-1 H81 0.020
NF plan-1 H71 0.020
NF plan-1 H61 0.020
NF plan-1 H51 0.020
NF plan-1 H41 0.020
NF plan-2 C13 0.020
NF plan-2 O13 0.020
NF plan-2 N23 0.020
NF plan-2 CXV 0.020
NF plan-2 C33 0.020
NF plan-2 C92 0.020
NF plan-2 O33 0.020
NF plan-2 CX5 0.020
NF plan-2 CXF 0.020
NF plan-2 C43 0.020
NF plan-2 C63 0.020
NF plan-2 C53 0.020
NF plan-2 CXP 0.020
NF plan-2 C93 0.020
NF plan-2 C83 0.020
NF plan-2 C73 0.020
NF plan-2 H93 0.020
NF plan-2 H83 0.020
NF plan-2 H73 0.020
NF plan-2 H63 0.020
NF plan-2 H53 0.020
NF plan-2 H43 0.020
# ------------------------------------------------------
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