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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
A8B A8B 'N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYD' non-polymer 70 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A8B
#
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
A8B H42 H H 0.000 0.003 -0.001 0.001
A8B C42 C CR16 0.000 -0.980 0.124 -0.435
A8B C33 C CR66 0.000 -2.130 -0.069 0.349
A8B N32 N NRD6 0.000 -2.035 -0.407 1.640
A8B C26 C CR16 0.000 -3.100 -0.590 2.386
A8B H26 H H 0.000 -2.973 -0.861 3.426
A8B C41 C CR16 0.000 -1.107 0.467 -1.746
A8B H41 H H 0.000 -0.218 0.615 -2.347
A8B C40 C CR16 0.000 -2.362 0.632 -2.328
A8B H40 H H 0.000 -2.435 0.907 -3.373
A8B C39 C CR16 0.000 -3.498 0.453 -1.597
A8B H39 H H 0.000 -4.469 0.583 -2.060
A8B C34 C CR66 0.000 -3.404 0.098 -0.245
A8B C35 C CR6 0.000 -4.560 -0.096 0.549
A8B C27 C CR16 0.000 -4.383 -0.445 1.878
A8B H27 H H 0.000 -5.242 -0.603 2.518
A8B N24 N NH1 0.000 -5.830 0.056 0.012
A8B HN24 H H 0.000 -5.940 0.310 -0.959
A8B C30 C CH2 0.000 -7.011 -0.152 0.854
A8B H30 H H 0.000 -6.989 0.551 1.689
A8B H30A H H 0.000 -7.007 -1.173 1.239
A8B C29 C CH2 0.000 -8.275 0.077 0.024
A8B H29 H H 0.000 -8.294 -0.626 -0.811
A8B H29A H H 0.000 -8.277 1.099 -0.362
A8B C22 C CH2 0.000 -9.508 -0.140 0.903
A8B H22 H H 0.000 -9.488 0.564 1.738
A8B H22A H H 0.000 -9.505 -1.161 1.289
A8B C19 C CH2 0.000 -10.773 0.090 0.072
A8B H19 H H 0.000 -10.792 -0.614 -0.763
A8B H19A H H 0.000 -10.775 1.111 -0.314
A8B C20 C CH2 0.000 -12.006 -0.127 0.952
A8B H20 H H 0.000 -11.986 0.576 1.787
A8B H20A H H 0.000 -12.003 -1.149 1.338
A8B C21 C CH2 0.000 -13.271 0.102 0.121
A8B H21 H H 0.000 -13.290 -0.601 -0.714
A8B H21A H H 0.000 -13.273 1.123 -0.264
A8B C24 C CH2 0.000 -14.504 -0.115 1.000
A8B H24 H H 0.000 -14.483 0.588 1.836
A8B H24A H H 0.000 -14.501 -1.137 1.386
A8B C25 C CH2 0.000 -15.769 0.114 0.171
A8B H25 H H 0.000 -15.788 -0.589 -0.665
A8B H25A H H 0.000 -15.771 1.135 -0.215
A8B N11 N NH1 0.000 -16.953 -0.094 1.015
A8B HN11 H H 0.000 -16.923 -0.274 2.009
A8B C10 C CR6 0.000 -18.117 -0.010 0.267
A8B C2 C CR66 0.000 -18.714 1.242 -0.004
A8B C9 C CR6 0.000 -18.731 -1.156 -0.229
A8B C14 C CH2 0.000 -18.075 -2.479 0.067
A8B H14 H H 0.000 -17.737 -2.481 1.105
A8B H14A H H 0.000 -17.215 -2.602 -0.595
A8B C15 C CH2 0.000 -19.058 -3.627 -0.154
A8B H15 H H 0.000 -19.842 -3.599 0.606
A8B H15A H H 0.000 -18.533 -4.583 -0.098
A8B C16 C CH2 0.000 -19.684 -3.465 -1.544
A8B H16 H H 0.000 -20.256 -4.359 -1.801
A8B H16A H H 0.000 -18.901 -3.309 -2.289
A8B C17 C CH2 0.000 -20.613 -2.253 -1.518
A8B H17 H H 0.000 -21.475 -2.483 -0.889
A8B H17A H H 0.000 -20.951 -2.046 -2.536
A8B C8 C CR6 0.000 -19.894 -1.045 -0.969
A8B N7 N NRD6 0.000 -20.432 0.137 -1.219
A8B C1 C CR66 0.000 -19.900 1.276 -0.774
A8B C6 C CR16 0.000 -20.498 2.518 -1.051
A8B H6 H H 0.000 -21.405 2.565 -1.642
A8B C5 C CR16 0.000 -19.934 3.661 -0.574
A8B H5 H H 0.000 -20.401 4.614 -0.789
A8B C4 C CR16 0.000 -18.768 3.624 0.185
A8B H4 H H 0.000 -18.339 4.549 0.553
A8B C3 C CR16 0.000 -18.159 2.439 0.472
A8B H3 H H 0.000 -17.252 2.422 1.063
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
A8B H42 n/a C42 START
A8B C42 H42 C41 .
A8B C33 C42 N32 .
A8B N32 C33 C26 .
A8B C26 N32 H26 .
A8B H26 C26 . .
A8B C41 C42 C40 .
A8B H41 C41 . .
A8B C40 C41 C39 .
A8B H40 C40 . .
A8B C39 C40 C34 .
A8B H39 C39 . .
A8B C34 C39 C35 .
A8B C35 C34 N24 .
A8B C27 C35 H27 .
A8B H27 C27 . .
A8B N24 C35 C30 .
A8B HN24 N24 . .
A8B C30 N24 C29 .
A8B H30 C30 . .
A8B H30A C30 . .
A8B C29 C30 C22 .
A8B H29 C29 . .
A8B H29A C29 . .
A8B C22 C29 C19 .
A8B H22 C22 . .
A8B H22A C22 . .
A8B C19 C22 C20 .
A8B H19 C19 . .
A8B H19A C19 . .
A8B C20 C19 C21 .
A8B H20 C20 . .
A8B H20A C20 . .
A8B C21 C20 C24 .
A8B H21 C21 . .
A8B H21A C21 . .
A8B C24 C21 C25 .
A8B H24 C24 . .
A8B H24A C24 . .
A8B C25 C24 N11 .
A8B H25 C25 . .
A8B H25A C25 . .
A8B N11 C25 C10 .
A8B HN11 N11 . .
A8B C10 N11 C9 .
A8B C2 C10 . .
A8B C9 C10 C14 .
A8B C14 C9 C15 .
A8B H14 C14 . .
A8B H14A C14 . .
A8B C15 C14 C16 .
A8B H15 C15 . .
A8B H15A C15 . .
A8B C16 C15 C17 .
A8B H16 C16 . .
A8B H16A C16 . .
A8B C17 C16 C8 .
A8B H17 C17 . .
A8B H17A C17 . .
A8B C8 C17 N7 .
A8B N7 C8 C1 .
A8B C1 N7 C6 .
A8B C6 C1 C5 .
A8B H6 C6 . .
A8B C5 C6 C4 .
A8B H5 C5 . .
A8B C4 C5 C3 .
A8B H4 C4 . .
A8B C3 C4 H3 .
A8B H3 C3 . END
A8B C1 C2 . ADD
A8B C2 C3 . ADD
A8B C8 C9 . ADD
A8B C26 C27 . ADD
A8B C33 C34 . 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
A8B C1 C2 double 1.490 0.020
A8B C6 C1 single 1.390 0.020
A8B C1 N7 single 1.350 0.020
A8B C2 C3 single 1.390 0.020
A8B C2 C10 single 1.490 0.020
A8B C3 C4 double 1.390 0.020
A8B C4 C5 single 1.390 0.020
A8B C5 C6 double 1.390 0.020
A8B N7 C8 double 1.350 0.020
A8B C8 C9 single 1.487 0.020
A8B C8 C17 single 1.511 0.020
A8B C9 C10 double 1.487 0.020
A8B C14 C9 single 1.511 0.020
A8B C10 N11 single 1.350 0.020
A8B N11 C25 single 1.450 0.020
A8B C15 C14 single 1.524 0.020
A8B C16 C15 single 1.524 0.020
A8B C17 C16 single 1.524 0.020
A8B C20 C19 single 1.524 0.020
A8B C19 C22 single 1.524 0.020
A8B C21 C20 single 1.524 0.020
A8B C24 C21 single 1.524 0.020
A8B C22 C29 single 1.524 0.020
A8B C25 C24 single 1.524 0.020
A8B C30 N24 single 1.450 0.020
A8B N24 C35 single 1.350 0.020
A8B C26 C27 double 1.390 0.020
A8B C26 N32 single 1.337 0.020
A8B C27 C35 single 1.390 0.020
A8B C29 C30 single 1.524 0.020
A8B N32 C33 double 1.350 0.020
A8B C33 C34 single 1.490 0.020
A8B C33 C42 single 1.390 0.020
A8B C35 C34 double 1.490 0.020
A8B C34 C39 single 1.390 0.020
A8B C39 C40 double 1.390 0.020
A8B C40 C41 single 1.390 0.020
A8B C41 C42 double 1.390 0.020
A8B H3 C3 single 1.083 0.020
A8B H4 C4 single 1.083 0.020
A8B H5 C5 single 1.083 0.020
A8B H6 C6 single 1.083 0.020
A8B HN11 N11 single 1.010 0.020
A8B H14 C14 single 1.092 0.020
A8B H14A C14 single 1.092 0.020
A8B H15 C15 single 1.092 0.020
A8B H15A C15 single 1.092 0.020
A8B H16 C16 single 1.092 0.020
A8B H16A C16 single 1.092 0.020
A8B H17 C17 single 1.092 0.020
A8B H17A C17 single 1.092 0.020
A8B H19 C19 single 1.092 0.020
A8B H19A C19 single 1.092 0.020
A8B H20 C20 single 1.092 0.020
A8B H20A C20 single 1.092 0.020
A8B H21 C21 single 1.092 0.020
A8B H21A C21 single 1.092 0.020
A8B H22 C22 single 1.092 0.020
A8B H22A C22 single 1.092 0.020
A8B H24 C24 single 1.092 0.020
A8B H24A C24 single 1.092 0.020
A8B HN24 N24 single 1.010 0.020
A8B H25 C25 single 1.092 0.020
A8B H25A C25 single 1.092 0.020
A8B H26 C26 single 1.083 0.020
A8B H27 C27 single 1.083 0.020
A8B H29 C29 single 1.092 0.020
A8B H29A C29 single 1.092 0.020
A8B H30 C30 single 1.092 0.020
A8B H30A C30 single 1.092 0.020
A8B H39 C39 single 1.083 0.020
A8B H40 C40 single 1.083 0.020
A8B H41 C41 single 1.083 0.020
A8B C42 H42 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
A8B H42 C42 C33 120.000 3.000
A8B H42 C42 C41 120.000 3.000
A8B C33 C42 C41 120.000 3.000
A8B C42 C33 N32 120.000 3.000
A8B C42 C33 C34 120.000 3.000
A8B N32 C33 C34 120.000 3.000
A8B C33 N32 C26 120.000 3.000
A8B N32 C26 H26 120.000 3.000
A8B N32 C26 C27 120.000 3.000
A8B H26 C26 C27 120.000 3.000
A8B C42 C41 H41 120.000 3.000
A8B C42 C41 C40 120.000 3.000
A8B H41 C41 C40 120.000 3.000
A8B C41 C40 H40 120.000 3.000
A8B C41 C40 C39 120.000 3.000
A8B H40 C40 C39 120.000 3.000
A8B C40 C39 H39 120.000 3.000
A8B C40 C39 C34 120.000 3.000
A8B H39 C39 C34 120.000 3.000
A8B C39 C34 C35 120.000 3.000
A8B C39 C34 C33 120.000 3.000
A8B C35 C34 C33 120.000 3.000
A8B C34 C35 C27 120.000 3.000
A8B C34 C35 N24 120.000 3.000
A8B C27 C35 N24 120.000 3.000
A8B C35 C27 H27 120.000 3.000
A8B C35 C27 C26 120.000 3.000
A8B H27 C27 C26 120.000 3.000
A8B C35 N24 HN24 120.000 3.000
A8B C35 N24 C30 120.000 3.000
A8B HN24 N24 C30 118.500 3.000
A8B N24 C30 H30 109.470 3.000
A8B N24 C30 H30A 109.470 3.000
A8B N24 C30 C29 112.000 3.000
A8B H30 C30 H30A 107.900 3.000
A8B H30 C30 C29 109.470 3.000
A8B H30A C30 C29 109.470 3.000
A8B C30 C29 H29 109.470 3.000
A8B C30 C29 H29A 109.470 3.000
A8B C30 C29 C22 111.000 3.000
A8B H29 C29 H29A 107.900 3.000
A8B H29 C29 C22 109.470 3.000
A8B H29A C29 C22 109.470 3.000
A8B C29 C22 H22 109.470 3.000
A8B C29 C22 H22A 109.470 3.000
A8B C29 C22 C19 111.000 3.000
A8B H22 C22 H22A 107.900 3.000
A8B H22 C22 C19 109.470 3.000
A8B H22A C22 C19 109.470 3.000
A8B C22 C19 H19 109.470 3.000
A8B C22 C19 H19A 109.470 3.000
A8B C22 C19 C20 111.000 3.000
A8B H19 C19 H19A 107.900 3.000
A8B H19 C19 C20 109.470 3.000
A8B H19A C19 C20 109.470 3.000
A8B C19 C20 H20 109.470 3.000
A8B C19 C20 H20A 109.470 3.000
A8B C19 C20 C21 111.000 3.000
A8B H20 C20 H20A 107.900 3.000
A8B H20 C20 C21 109.470 3.000
A8B H20A C20 C21 109.470 3.000
A8B C20 C21 H21 109.470 3.000
A8B C20 C21 H21A 109.470 3.000
A8B C20 C21 C24 111.000 3.000
A8B H21 C21 H21A 107.900 3.000
A8B H21 C21 C24 109.470 3.000
A8B H21A C21 C24 109.470 3.000
A8B C21 C24 H24 109.470 3.000
A8B C21 C24 H24A 109.470 3.000
A8B C21 C24 C25 111.000 3.000
A8B H24 C24 H24A 107.900 3.000
A8B H24 C24 C25 109.470 3.000
A8B H24A C24 C25 109.470 3.000
A8B C24 C25 H25 109.470 3.000
A8B C24 C25 H25A 109.470 3.000
A8B C24 C25 N11 112.000 3.000
A8B H25 C25 H25A 107.900 3.000
A8B H25 C25 N11 109.470 3.000
A8B H25A C25 N11 109.470 3.000
A8B C25 N11 HN11 118.500 3.000
A8B C25 N11 C10 120.000 3.000
A8B HN11 N11 C10 120.000 3.000
A8B N11 C10 C2 120.000 3.000
A8B N11 C10 C9 120.000 3.000
A8B C2 C10 C9 120.000 3.000
A8B C10 C2 C1 120.000 3.000
A8B C10 C2 C3 120.000 3.000
A8B C1 C2 C3 120.000 3.000
A8B C10 C9 C14 120.000 3.000
A8B C10 C9 C8 120.000 3.000
A8B C14 C9 C8 120.000 3.000
A8B C9 C14 H14 109.470 3.000
A8B C9 C14 H14A 109.470 3.000
A8B C9 C14 C15 109.470 3.000
A8B H14 C14 H14A 107.900 3.000
A8B H14 C14 C15 109.470 3.000
A8B H14A C14 C15 109.470 3.000
A8B C14 C15 H15 109.470 3.000
A8B C14 C15 H15A 109.470 3.000
A8B C14 C15 C16 111.000 3.000
A8B H15 C15 H15A 107.900 3.000
A8B H15 C15 C16 109.470 3.000
A8B H15A C15 C16 109.470 3.000
A8B C15 C16 H16 109.470 3.000
A8B C15 C16 H16A 109.470 3.000
A8B C15 C16 C17 111.000 3.000
A8B H16 C16 H16A 107.900 3.000
A8B H16 C16 C17 109.470 3.000
A8B H16A C16 C17 109.470 3.000
A8B C16 C17 H17 109.470 3.000
A8B C16 C17 H17A 109.470 3.000
A8B C16 C17 C8 109.470 3.000
A8B H17 C17 H17A 107.900 3.000
A8B H17 C17 C8 109.470 3.000
A8B H17A C17 C8 109.470 3.000
A8B C17 C8 N7 120.000 3.000
A8B C17 C8 C9 120.000 3.000
A8B N7 C8 C9 120.000 3.000
A8B C8 N7 C1 120.000 3.000
A8B N7 C1 C6 120.000 3.000
A8B N7 C1 C2 120.000 3.000
A8B C6 C1 C2 120.000 3.000
A8B C1 C6 H6 120.000 3.000
A8B C1 C6 C5 120.000 3.000
A8B H6 C6 C5 120.000 3.000
A8B C6 C5 H5 120.000 3.000
A8B C6 C5 C4 120.000 3.000
A8B H5 C5 C4 120.000 3.000
A8B C5 C4 H4 120.000 3.000
A8B C5 C4 C3 120.000 3.000
A8B H4 C4 C3 120.000 3.000
A8B C4 C3 H3 120.000 3.000
A8B C4 C3 C2 120.000 3.000
A8B H3 C3 C2 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
A8B CONST_1 H42 C42 C33 N32 0.000 0.000 0
A8B CONST_2 C42 C33 C34 C39 0.000 0.000 0
A8B CONST_3 C42 C33 N32 C26 180.000 0.000 0
A8B CONST_4 C33 N32 C26 C27 0.000 0.000 0
A8B CONST_5 N32 C26 C27 C35 0.000 0.000 0
A8B CONST_6 H42 C42 C41 C40 180.000 0.000 0
A8B CONST_7 C42 C41 C40 C39 0.000 0.000 0
A8B CONST_8 C41 C40 C39 C34 0.000 0.000 0
A8B CONST_9 C40 C39 C34 C35 180.000 0.000 0
A8B CONST_10 C39 C34 C35 N24 0.000 0.000 0
A8B CONST_11 C34 C35 C27 C26 0.000 0.000 0
A8B var_1 C34 C35 N24 C30 179.921 20.000 1
A8B var_2 C35 N24 C30 C29 179.971 20.000 3
A8B var_3 N24 C30 C29 C22 -179.995 20.000 3
A8B var_4 C30 C29 C22 C19 -179.990 20.000 3
A8B var_5 C29 C22 C19 C20 -179.990 20.000 3
A8B var_6 C22 C19 C20 C21 180.000 20.000 3
A8B var_7 C19 C20 C21 C24 179.990 20.000 3
A8B var_8 C20 C21 C24 C25 179.990 20.000 3
A8B var_9 C21 C24 C25 N11 -179.976 20.000 3
A8B var_10 C24 C25 N11 C10 -174.742 20.000 3
A8B var_11 C25 N11 C10 C9 96.001 20.000 1
A8B CONST_12 N11 C10 C2 C1 180.000 0.000 0
A8B CONST_13 C10 C2 C3 C4 180.000 0.000 0
A8B CONST_14 N11 C10 C9 C14 0.000 0.000 0
A8B var_12 C10 C9 C14 C15 150.000 20.000 2
A8B var_13 C9 C14 C15 C16 60.000 20.000 3
A8B var_14 C14 C15 C16 C17 -60.000 20.000 3
A8B var_15 C15 C16 C17 C8 60.000 20.000 3
A8B var_16 C16 C17 C8 N7 150.000 20.000 2
A8B CONST_15 C17 C8 C9 C10 180.000 0.000 0
A8B CONST_16 C17 C8 N7 C1 180.000 0.000 0
A8B CONST_17 C8 N7 C1 C6 180.000 0.000 0
A8B CONST_18 N7 C1 C2 C10 0.000 0.000 0
A8B CONST_19 N7 C1 C6 C5 180.000 0.000 0
A8B CONST_20 C1 C6 C5 C4 0.000 0.000 0
A8B CONST_21 C6 C5 C4 C3 0.000 0.000 0
A8B CONST_22 C5 C4 C3 C2 0.000 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
A8B plan-1 C1 0.020
A8B plan-1 C2 0.020
A8B plan-1 C6 0.020
A8B plan-1 N7 0.020
A8B plan-1 C8 0.020
A8B plan-1 C9 0.020
A8B plan-1 C10 0.020
A8B plan-1 C3 0.020
A8B plan-1 C4 0.020
A8B plan-1 H3 0.020
A8B plan-1 C5 0.020
A8B plan-1 H4 0.020
A8B plan-1 H5 0.020
A8B plan-1 H6 0.020
A8B plan-1 C17 0.020
A8B plan-1 C14 0.020
A8B plan-1 N11 0.020
A8B plan-1 HN11 0.020
A8B plan-2 N11 0.020
A8B plan-2 C10 0.020
A8B plan-2 C25 0.020
A8B plan-2 HN11 0.020
A8B plan-3 N24 0.020
A8B plan-3 C30 0.020
A8B plan-3 C35 0.020
A8B plan-3 HN24 0.020
A8B plan-4 C26 0.020
A8B plan-4 C27 0.020
A8B plan-4 N32 0.020
A8B plan-4 H26 0.020
A8B plan-4 C35 0.020
A8B plan-4 H27 0.020
A8B plan-4 C33 0.020
A8B plan-4 C34 0.020
A8B plan-4 C42 0.020
A8B plan-4 C39 0.020
A8B plan-4 C40 0.020
A8B plan-4 C41 0.020
A8B plan-4 N24 0.020
A8B plan-4 H39 0.020
A8B plan-4 H40 0.020
A8B plan-4 H41 0.020
A8B plan-4 H42 0.020
A8B plan-4 HN24 0.020
# ------------------------------------------------------
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