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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
HAZ HAZ '"4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAH' non-polymer 65 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HAZ
#
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
HAZ O2 O O -1.000 0.000 0.000 0.000
HAZ N1 N NT 1.000 -0.380 -1.141 -0.867
HAZ C3 C CH2 0.000 -0.920 -2.179 0.017
HAZ H31 H H 0.000 -1.875 -1.825 0.411
HAZ H32 H H 0.000 -0.218 -2.321 0.841
HAZ C2 C CH2 0.000 -1.127 -3.502 -0.711
HAZ H21 H H 0.000 -1.846 -3.360 -1.520
HAZ H22 H H 0.000 -1.512 -4.244 -0.008
HAZ C1 C CH2 0.000 0.204 -3.988 -1.288
HAZ H12 H H 0.000 0.048 -4.923 -1.829
HAZ H11 H H 0.000 0.917 -4.151 -0.478
HAZ C5 C CH1 0.000 0.819 -1.579 -1.555
HAZ H5 H H 0.000 1.582 -1.690 -0.772
HAZ C6 C CH2 0.000 1.368 -0.521 -2.514
HAZ H61 H H 0.000 1.194 0.479 -2.111
HAZ H62 H H 0.000 0.884 -0.609 -3.489
HAZ C7 C CH2 0.000 2.875 -0.757 -2.666
HAZ H71 H H 0.000 3.368 -0.477 -1.733
HAZ H72 H H 0.000 3.247 -0.127 -3.476
HAZ C8 C CT 0.000 3.171 -2.220 -2.981
HAZ C11 C CH3 0.000 4.163 -2.458 -4.123
HAZ H113 H H 0.000 4.635 -3.397 -3.993
HAZ H112 H H 0.000 3.647 -2.448 -5.049
HAZ H111 H H 0.000 4.896 -1.692 -4.121
HAZ O1 O O2 0.000 3.271 -3.086 -1.836
HAZ C9 C CH1 0.000 2.163 -3.321 -2.688
HAZ H9 H H 0.000 2.232 -4.214 -3.326
HAZ C10 C CT 0.000 0.752 -2.927 -2.247
HAZ C12 C CH3 0.000 -0.114 -2.906 -3.505
HAZ H123 H H 0.000 -0.051 -3.843 -3.995
HAZ H122 H H 0.000 -1.122 -2.715 -3.239
HAZ H121 H H 0.000 0.228 -2.144 -4.157
HAZ C13 C CH2 0.000 -1.425 -0.652 -1.772
HAZ H131 H H 0.000 -1.838 -1.490 -2.338
HAZ H132 H H 0.000 -0.996 0.077 -2.463
HAZ C14 C C 0.000 -2.521 0.001 -0.968
HAZ O3 O O 0.000 -2.394 0.137 0.231
HAZ N2 N NH1 0.000 -3.640 0.433 -1.581
HAZ HN2 H H 0.000 -3.717 0.380 -2.587
HAZ C15 C CR6 0.000 -4.696 0.958 -0.824
HAZ C20 C CR16 0.000 -6.009 0.741 -1.219
HAZ H20 H H 0.000 -6.217 0.168 -2.115
HAZ C19 C CR16 0.000 -7.049 1.254 -0.471
HAZ H19 H H 0.000 -8.073 1.080 -0.776
HAZ C18 C CR6 0.000 -6.781 1.994 0.673
HAZ C17 C CR16 0.000 -5.468 2.216 1.066
HAZ H17 H H 0.000 -5.260 2.793 1.958
HAZ C16 C CR16 0.000 -4.428 1.699 0.319
HAZ H16 H H 0.000 -3.404 1.872 0.625
HAZ N3 N NH1 0.000 -7.837 2.518 1.430
HAZ HN3 H H 0.000 -7.733 3.411 1.892
HAZ C21 C C 0.000 -8.992 1.831 1.543
HAZ O4 O O 0.000 -9.081 0.716 1.076
HAZ C22 C CH2 0.000 -10.170 2.450 2.249
HAZ H221 H H 0.000 -10.458 3.371 1.737
HAZ H222 H H 0.000 -9.897 2.679 3.281
HAZ C23 C CH2 0.000 -11.344 1.469 2.237
HAZ H231 H H 0.000 -11.054 0.549 2.747
HAZ H232 H H 0.000 -11.616 1.241 1.204
HAZ C24 C CH2 0.000 -12.542 2.097 2.954
HAZ H241 H H 0.000 -12.830 3.018 2.443
HAZ H242 H H 0.000 -12.268 2.326 3.986
HAZ C25 C C 0.000 -13.697 1.131 2.942
HAZ O6 O OC -0.500 -13.573 0.013 2.394
HAZ O5 O OC -0.500 -14.782 1.448 3.478
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
HAZ O2 n/a N1 START
HAZ N1 O2 C13 .
HAZ C3 N1 C2 .
HAZ H31 C3 . .
HAZ H32 C3 . .
HAZ C2 C3 C1 .
HAZ H21 C2 . .
HAZ H22 C2 . .
HAZ C1 C2 H11 .
HAZ H12 C1 . .
HAZ H11 C1 . .
HAZ C5 N1 C6 .
HAZ H5 C5 . .
HAZ C6 C5 C7 .
HAZ H61 C6 . .
HAZ H62 C6 . .
HAZ C7 C6 C8 .
HAZ H71 C7 . .
HAZ H72 C7 . .
HAZ C8 C7 O1 .
HAZ C11 C8 H111 .
HAZ H113 C11 . .
HAZ H112 C11 . .
HAZ H111 C11 . .
HAZ O1 C8 C9 .
HAZ C9 O1 C10 .
HAZ H9 C9 . .
HAZ C10 C9 C12 .
HAZ C12 C10 H121 .
HAZ H123 C12 . .
HAZ H122 C12 . .
HAZ H121 C12 . .
HAZ C13 N1 C14 .
HAZ H131 C13 . .
HAZ H132 C13 . .
HAZ C14 C13 N2 .
HAZ O3 C14 . .
HAZ N2 C14 C15 .
HAZ HN2 N2 . .
HAZ C15 N2 C20 .
HAZ C20 C15 C19 .
HAZ H20 C20 . .
HAZ C19 C20 C18 .
HAZ H19 C19 . .
HAZ C18 C19 N3 .
HAZ C17 C18 C16 .
HAZ H17 C17 . .
HAZ C16 C17 H16 .
HAZ H16 C16 . .
HAZ N3 C18 C21 .
HAZ HN3 N3 . .
HAZ C21 N3 C22 .
HAZ O4 C21 . .
HAZ C22 C21 C23 .
HAZ H221 C22 . .
HAZ H222 C22 . .
HAZ C23 C22 C24 .
HAZ H231 C23 . .
HAZ H232 C23 . .
HAZ C24 C23 C25 .
HAZ H241 C24 . .
HAZ H242 C24 . .
HAZ C25 C24 O5 .
HAZ O6 C25 . .
HAZ O5 C25 . END
HAZ C15 C16 . ADD
HAZ C1 C10 . ADD
HAZ C10 C5 . ADD
HAZ C8 C9 . 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
HAZ O6 C25 deloc 1.250 0.020
HAZ O5 C25 deloc 1.250 0.020
HAZ C25 C24 single 1.510 0.020
HAZ C23 C22 single 1.524 0.020
HAZ C22 C21 single 1.510 0.020
HAZ H221 C22 single 1.092 0.020
HAZ H222 C22 single 1.092 0.020
HAZ C24 C23 single 1.524 0.020
HAZ H231 C23 single 1.092 0.020
HAZ H232 C23 single 1.092 0.020
HAZ H241 C24 single 1.092 0.020
HAZ H242 C24 single 1.092 0.020
HAZ O4 C21 double 1.220 0.020
HAZ C21 N3 single 1.330 0.020
HAZ N3 C18 single 1.350 0.020
HAZ HN3 N3 single 1.010 0.020
HAZ C15 C16 double 1.390 0.020
HAZ C20 C15 single 1.390 0.020
HAZ C15 N2 single 1.350 0.020
HAZ C16 C17 single 1.390 0.020
HAZ H16 C16 single 1.083 0.020
HAZ C17 C18 double 1.390 0.020
HAZ H17 C17 single 1.083 0.020
HAZ C18 C19 single 1.390 0.020
HAZ C19 C20 double 1.390 0.020
HAZ H19 C19 single 1.083 0.020
HAZ H20 C20 single 1.083 0.020
HAZ N2 C14 single 1.330 0.020
HAZ HN2 N2 single 1.010 0.020
HAZ O3 C14 double 1.220 0.020
HAZ C14 C13 single 1.510 0.020
HAZ C1 C10 single 1.524 0.020
HAZ C1 C2 single 1.524 0.020
HAZ H11 C1 single 1.092 0.020
HAZ H12 C1 single 1.092 0.020
HAZ C12 C10 single 1.524 0.020
HAZ C10 C5 single 1.524 0.020
HAZ C10 C9 single 1.524 0.020
HAZ C11 C8 single 1.524 0.020
HAZ H111 C11 single 1.059 0.020
HAZ H112 C11 single 1.059 0.020
HAZ H113 C11 single 1.059 0.020
HAZ H121 C12 single 1.059 0.020
HAZ H122 C12 single 1.059 0.020
HAZ H123 C12 single 1.059 0.020
HAZ C2 C3 single 1.524 0.020
HAZ H21 C2 single 1.092 0.020
HAZ H22 C2 single 1.092 0.020
HAZ C3 N1 single 1.469 0.020
HAZ H31 C3 single 1.092 0.020
HAZ H32 C3 single 1.092 0.020
HAZ N1 O2 single 1.250 0.020
HAZ C13 N1 single 1.469 0.020
HAZ H131 C13 single 1.092 0.020
HAZ H132 C13 single 1.092 0.020
HAZ C5 N1 single 1.469 0.020
HAZ C6 C5 single 1.524 0.020
HAZ H5 C5 single 1.099 0.020
HAZ C7 C6 single 1.524 0.020
HAZ H61 C6 single 1.092 0.020
HAZ H62 C6 single 1.092 0.020
HAZ C8 C7 single 1.524 0.020
HAZ H71 C7 single 1.092 0.020
HAZ H72 C7 single 1.092 0.020
HAZ C8 C9 single 1.524 0.020
HAZ O1 C8 single 1.426 0.020
HAZ C9 O1 single 1.426 0.020
HAZ H9 C9 single 1.099 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
HAZ O2 N1 C3 109.500 3.000
HAZ O2 N1 C5 109.500 3.000
HAZ O2 N1 C13 109.500 3.000
HAZ C3 N1 C5 109.470 3.000
HAZ C3 N1 C13 109.470 3.000
HAZ C5 N1 C13 109.470 3.000
HAZ N1 C3 H31 109.470 3.000
HAZ N1 C3 H32 109.470 3.000
HAZ N1 C3 C2 109.470 3.000
HAZ H31 C3 H32 107.900 3.000
HAZ H31 C3 C2 109.470 3.000
HAZ H32 C3 C2 109.470 3.000
HAZ C3 C2 H21 109.470 3.000
HAZ C3 C2 H22 109.470 3.000
HAZ C3 C2 C1 111.000 3.000
HAZ H21 C2 H22 107.900 3.000
HAZ H21 C2 C1 109.470 3.000
HAZ H22 C2 C1 109.470 3.000
HAZ C2 C1 H12 109.470 3.000
HAZ C2 C1 H11 109.470 3.000
HAZ C2 C1 C10 111.000 3.000
HAZ H12 C1 H11 107.900 3.000
HAZ H12 C1 C10 109.470 3.000
HAZ H11 C1 C10 109.470 3.000
HAZ N1 C5 H5 109.500 3.000
HAZ N1 C5 C6 109.500 3.000
HAZ N1 C5 C10 109.500 3.000
HAZ H5 C5 C6 108.340 3.000
HAZ H5 C5 C10 108.340 3.000
HAZ C6 C5 C10 111.000 3.000
HAZ C5 C6 H61 109.470 3.000
HAZ C5 C6 H62 109.470 3.000
HAZ C5 C6 C7 111.000 3.000
HAZ H61 C6 H62 107.900 3.000
HAZ H61 C6 C7 109.470 3.000
HAZ H62 C6 C7 109.470 3.000
HAZ C6 C7 H71 109.470 3.000
HAZ C6 C7 H72 109.470 3.000
HAZ C6 C7 C8 111.000 3.000
HAZ H71 C7 H72 107.900 3.000
HAZ H71 C7 C8 109.470 3.000
HAZ H72 C7 C8 109.470 3.000
HAZ C7 C8 C11 111.000 3.000
HAZ C7 C8 O1 109.470 3.000
HAZ C7 C8 C9 111.000 3.000
HAZ C11 C8 O1 109.470 3.000
HAZ C11 C8 C9 111.000 3.000
HAZ O1 C8 C9 57.699 3.000
HAZ C8 C11 H113 109.470 3.000
HAZ C8 C11 H112 109.470 3.000
HAZ C8 C11 H111 109.470 3.000
HAZ H113 C11 H112 109.470 3.000
HAZ H113 C11 H111 109.470 3.000
HAZ H112 C11 H111 109.470 3.000
HAZ C8 O1 C9 64.601 3.000
HAZ O1 C9 H9 109.470 3.000
HAZ O1 C9 C10 109.470 3.000
HAZ O1 C9 C8 57.699 3.000
HAZ H9 C9 C10 108.340 3.000
HAZ H9 C9 C8 108.340 3.000
HAZ C10 C9 C8 109.500 3.000
HAZ C9 C10 C12 111.000 3.000
HAZ C9 C10 C1 111.000 3.000
HAZ C9 C10 C5 111.000 3.000
HAZ C1 C10 C5 111.000 3.000
HAZ C12 C10 C1 111.000 3.000
HAZ C12 C10 C5 111.000 3.000
HAZ C10 C12 H123 109.470 3.000
HAZ C10 C12 H122 109.470 3.000
HAZ C10 C12 H121 109.470 3.000
HAZ H123 C12 H122 109.470 3.000
HAZ H123 C12 H121 109.470 3.000
HAZ H122 C12 H121 109.470 3.000
HAZ N1 C13 H131 109.470 3.000
HAZ N1 C13 H132 109.470 3.000
HAZ N1 C13 C14 109.500 3.000
HAZ H131 C13 H132 107.900 3.000
HAZ H131 C13 C14 109.470 3.000
HAZ H132 C13 C14 109.470 3.000
HAZ C13 C14 O3 120.500 3.000
HAZ C13 C14 N2 116.500 3.000
HAZ O3 C14 N2 123.000 3.000
HAZ C14 N2 HN2 120.000 3.000
HAZ C14 N2 C15 120.000 3.000
HAZ HN2 N2 C15 120.000 3.000
HAZ N2 C15 C20 120.000 3.000
HAZ N2 C15 C16 120.000 3.000
HAZ C20 C15 C16 120.000 3.000
HAZ C15 C20 H20 120.000 3.000
HAZ C15 C20 C19 120.000 3.000
HAZ H20 C20 C19 120.000 3.000
HAZ C20 C19 H19 120.000 3.000
HAZ C20 C19 C18 120.000 3.000
HAZ H19 C19 C18 120.000 3.000
HAZ C19 C18 C17 120.000 3.000
HAZ C19 C18 N3 120.000 3.000
HAZ C17 C18 N3 120.000 3.000
HAZ C18 C17 H17 120.000 3.000
HAZ C18 C17 C16 120.000 3.000
HAZ H17 C17 C16 120.000 3.000
HAZ C17 C16 H16 120.000 3.000
HAZ C17 C16 C15 120.000 3.000
HAZ H16 C16 C15 120.000 3.000
HAZ C18 N3 HN3 120.000 3.000
HAZ C18 N3 C21 120.000 3.000
HAZ HN3 N3 C21 120.000 3.000
HAZ N3 C21 O4 123.000 3.000
HAZ N3 C21 C22 116.500 3.000
HAZ O4 C21 C22 120.500 3.000
HAZ C21 C22 H221 109.470 3.000
HAZ C21 C22 H222 109.470 3.000
HAZ C21 C22 C23 109.470 3.000
HAZ H221 C22 H222 107.900 3.000
HAZ H221 C22 C23 109.470 3.000
HAZ H222 C22 C23 109.470 3.000
HAZ C22 C23 H231 109.470 3.000
HAZ C22 C23 H232 109.470 3.000
HAZ C22 C23 C24 111.000 3.000
HAZ H231 C23 H232 107.900 3.000
HAZ H231 C23 C24 109.470 3.000
HAZ H232 C23 C24 109.470 3.000
HAZ C23 C24 H241 109.470 3.000
HAZ C23 C24 H242 109.470 3.000
HAZ C23 C24 C25 109.470 3.000
HAZ H241 C24 H242 107.900 3.000
HAZ H241 C24 C25 109.470 3.000
HAZ H242 C24 C25 109.470 3.000
HAZ C24 C25 O6 118.500 3.000
HAZ C24 C25 O5 118.500 3.000
HAZ O6 C25 O5 123.000 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
HAZ var_1 O2 N1 C3 C2 180.000 20.000 1
HAZ var_2 N1 C3 C2 C1 60.000 20.000 3
HAZ var_3 C3 C2 C1 C10 -60.000 20.000 3
HAZ var_4 C2 C1 C10 C9 180.000 20.000 1
HAZ var_5 O2 N1 C5 C6 -60.000 20.000 1
HAZ var_6 N1 C5 C6 C7 150.000 20.000 3
HAZ var_7 C5 C6 C7 C8 60.000 20.000 3
HAZ var_8 C6 C7 C8 O1 -90.000 20.000 1
HAZ var_9 C7 C8 C9 O1 -90.000 20.000 1
HAZ var_10 C7 C8 C11 H111 34.434 20.000 1
HAZ var_11 C7 C8 O1 C9 112.816 20.000 1
HAZ var_12 C8 O1 C9 C10 -107.105 20.000 1
HAZ var_13 O1 C9 C10 C12 150.000 20.000 1
HAZ var_14 C9 C10 C5 N1 180.000 20.000 1
HAZ var_15 C9 C10 C12 H121 -64.635 20.000 1
HAZ var_16 O2 N1 C13 C14 -52.133 20.000 1
HAZ var_17 N1 C13 C14 N2 -174.858 20.000 3
HAZ CONST_1 C13 C14 N2 C15 180.000 0.000 0
HAZ var_18 C14 N2 C15 C20 -145.057 20.000 1
HAZ CONST_2 N2 C15 C16 C17 180.000 0.000 0
HAZ CONST_3 N2 C15 C20 C19 180.000 0.000 0
HAZ CONST_4 C15 C20 C19 C18 0.000 0.000 0
HAZ CONST_5 C20 C19 C18 N3 180.000 0.000 0
HAZ CONST_6 C19 C18 C17 C16 0.000 0.000 0
HAZ CONST_7 C18 C17 C16 C15 0.000 0.000 0
HAZ var_19 C19 C18 N3 C21 34.614 20.000 1
HAZ CONST_8 C18 N3 C21 C22 180.000 0.000 0
HAZ var_20 N3 C21 C22 C23 179.973 20.000 3
HAZ var_21 C21 C22 C23 C24 179.964 20.000 3
HAZ var_22 C22 C23 C24 C25 179.994 20.000 3
HAZ var_23 C23 C24 C25 O5 -179.958 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
HAZ chir_01 C10 C1 C12 C5 negativ
HAZ chir_02 N1 C3 O2 C13 positiv
HAZ chir_03 C5 C10 N1 C6 positiv
HAZ chir_04 C8 C11 C7 C9 negativ
HAZ chir_05 C9 C10 C8 O1 negativ
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
HAZ plan-1 C25 0.020
HAZ plan-1 O6 0.020
HAZ plan-1 O5 0.020
HAZ plan-1 C24 0.020
HAZ plan-2 C21 0.020
HAZ plan-2 C22 0.020
HAZ plan-2 O4 0.020
HAZ plan-2 N3 0.020
HAZ plan-2 HN3 0.020
HAZ plan-3 N3 0.020
HAZ plan-3 C21 0.020
HAZ plan-3 C18 0.020
HAZ plan-3 HN3 0.020
HAZ plan-4 C15 0.020
HAZ plan-4 C16 0.020
HAZ plan-4 C20 0.020
HAZ plan-4 N2 0.020
HAZ plan-4 C17 0.020
HAZ plan-4 C18 0.020
HAZ plan-4 C19 0.020
HAZ plan-4 H16 0.020
HAZ plan-4 H17 0.020
HAZ plan-4 N3 0.020
HAZ plan-4 H19 0.020
HAZ plan-4 H20 0.020
HAZ plan-4 HN2 0.020
HAZ plan-4 HN3 0.020
HAZ plan-5 N2 0.020
HAZ plan-5 C15 0.020
HAZ plan-5 C14 0.020
HAZ plan-5 HN2 0.020
HAZ plan-6 C14 0.020
HAZ plan-6 N2 0.020
HAZ plan-6 O3 0.020
HAZ plan-6 C13 0.020
HAZ plan-6 HN2 0.020
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