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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
25D 25D '2-cyclohexyl-N-[(3-{[(2,4,6-trimethy' non-polymer 71 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_25D
#
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
25D O34 O OC -0.500 0.000 0.000 0.000
25D C32 C C 0.000 -0.372 -0.882 -0.805
25D O33 O OC -0.500 0.093 -2.041 -0.723
25D C24 C CT 0.000 -1.382 -0.550 -1.874
25D C25 C CH3 0.000 -2.119 -1.823 -2.292
25D H25B H H 0.000 -1.423 -2.527 -2.670
25D H25A H H 0.000 -2.617 -2.236 -1.453
25D H25 H H 0.000 -2.829 -1.591 -3.044
25D C26 C CH1 0.000 -0.663 0.045 -3.086
25D H26 H H 0.000 -1.405 0.370 -3.829
25D C31 C CH2 0.000 0.250 -1.013 -3.707
25D H31 H H 0.000 -0.348 -1.870 -4.022
25D H31A H H 0.000 0.987 -1.336 -2.969
25D C30 C CH2 0.000 0.969 -0.417 -4.920
25D H30 H H 0.000 0.231 -0.095 -5.658
25D H30A H H 0.000 1.620 -1.173 -5.364
25D C29 C CH2 0.000 1.807 0.785 -4.477
25D H29 H H 0.000 2.321 1.209 -5.342
25D H29A H H 0.000 2.545 0.461 -3.740
25D C28 C CH2 0.000 0.893 1.842 -3.856
25D H28 H H 0.000 0.156 2.165 -4.595
25D H28A H H 0.000 1.490 2.700 -3.541
25D C27 C CH2 0.000 0.174 1.246 -2.643
25D H27A H H 0.000 -0.477 2.002 -2.199
25D H27 H H 0.000 0.912 0.925 -1.906
25D N23 N NH1 0.000 -2.345 0.422 -1.350
25D HN23 H H 0.000 -2.444 1.324 -1.794
25D C21 C C 0.000 -3.098 0.113 -0.276
25D O22 O O 0.000 -2.978 -0.971 0.259
25D C20 C CR6 0.000 -4.067 1.093 0.251
25D C19 C CR16 0.000 -4.266 2.292 -0.415
25D H19 H H 0.000 -3.712 2.511 -1.319
25D C18 C CR66 0.000 -5.188 3.218 0.091
25D C17 C CR16 0.000 -5.410 4.447 -0.557
25D H17 H H 0.000 -4.867 4.692 -1.461
25D C16 C CR16 0.000 -6.312 5.327 -0.042
25D H16 H H 0.000 -6.480 6.273 -0.542
25D C15 C CR16 0.000 -7.023 5.029 1.120
25D H15 H H 0.000 -7.735 5.746 1.509
25D C14 C CR16 0.000 -6.835 3.850 1.774
25D H14 H H 0.000 -7.395 3.633 2.675
25D C13 C CR66 0.000 -5.912 2.915 1.273
25D C12 C CR16 0.000 -5.698 1.690 1.927
25D H12 H H 0.000 -6.249 1.455 2.830
25D C11 C CR6 0.000 -4.796 0.797 1.424
25D N10 N NH1 0.000 -4.588 -0.416 2.079
25D HN10 H H 0.000 -3.657 -0.802 2.144
25D C8 C C 0.000 -5.630 -1.075 2.624
25D O9 O O 0.000 -6.734 -0.566 2.631
25D N7 N NH1 0.000 -5.448 -2.296 3.163
25D HN7 H H 0.000 -4.522 -2.697 3.203
25D C6 C CR6 0.000 -6.541 -3.010 3.665
25D C4 C CR6 0.000 -7.706 -3.117 2.916
25D C5 C CH3 0.000 -7.793 -2.464 1.561
25D H5B H H 0.000 -6.817 -2.312 1.179
25D H5A H H 0.000 -8.336 -3.091 0.901
25D H5 H H 0.000 -8.287 -1.532 1.649
25D C3 C CR16 0.000 -8.784 -3.821 3.414
25D H3 H H 0.000 -9.692 -3.905 2.831
25D C35 C CR6 0.000 -6.465 -3.613 4.914
25D C36 C CH3 0.000 -5.204 -3.499 5.730
25D H36B H H 0.000 -5.055 -4.393 6.277
25D H36A H H 0.000 -4.379 -3.338 5.085
25D H36 H H 0.000 -5.290 -2.685 6.402
25D C37 C CR16 0.000 -7.548 -4.312 5.410
25D H37 H H 0.000 -7.492 -4.775 6.387
25D C2 C CR6 0.000 -8.705 -4.421 4.659
25D C1 C CH3 0.000 -9.882 -5.189 5.200
25D H1B H H 0.000 -10.427 -5.612 4.396
25D H1A H H 0.000 -9.537 -5.962 5.837
25D H1 H H 0.000 -10.510 -4.535 5.747
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
25D O34 n/a C32 START
25D C32 O34 C24 .
25D O33 C32 . .
25D C24 C32 N23 .
25D C25 C24 H25 .
25D H25B C25 . .
25D H25A C25 . .
25D H25 C25 . .
25D C26 C24 C31 .
25D H26 C26 . .
25D C31 C26 C30 .
25D H31 C31 . .
25D H31A C31 . .
25D C30 C31 C29 .
25D H30 C30 . .
25D H30A C30 . .
25D C29 C30 C28 .
25D H29 C29 . .
25D H29A C29 . .
25D C28 C29 C27 .
25D H28 C28 . .
25D H28A C28 . .
25D C27 C28 H27 .
25D H27A C27 . .
25D H27 C27 . .
25D N23 C24 C21 .
25D HN23 N23 . .
25D C21 N23 C20 .
25D O22 C21 . .
25D C20 C21 C11 .
25D C19 C20 C18 .
25D H19 C19 . .
25D C18 C19 C13 .
25D C17 C18 C16 .
25D H17 C17 . .
25D C16 C17 C15 .
25D H16 C16 . .
25D C15 C16 C14 .
25D H15 C15 . .
25D C14 C15 H14 .
25D H14 C14 . .
25D C13 C18 C12 .
25D C12 C13 H12 .
25D H12 C12 . .
25D C11 C20 N10 .
25D N10 C11 C8 .
25D HN10 N10 . .
25D C8 N10 N7 .
25D O9 C8 . .
25D N7 C8 C6 .
25D HN7 N7 . .
25D C6 N7 C35 .
25D C4 C6 C3 .
25D C5 C4 H5 .
25D H5B C5 . .
25D H5A C5 . .
25D H5 C5 . .
25D C3 C4 H3 .
25D H3 C3 . .
25D C35 C6 C37 .
25D C36 C35 H36 .
25D H36B C36 . .
25D H36A C36 . .
25D H36 C36 . .
25D C37 C35 C2 .
25D H37 C37 . .
25D C2 C37 C1 .
25D C1 C2 H1 .
25D H1B C1 . .
25D H1A C1 . .
25D H1 C1 . END
25D C2 C3 . ADD
25D C11 C12 . ADD
25D C13 C14 . ADD
25D C26 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
25D C1 C2 single 1.506 0.020
25D H1 C1 single 1.059 0.020
25D H1A C1 single 1.059 0.020
25D H1B C1 single 1.059 0.020
25D C2 C37 double 1.390 0.020
25D C2 C3 single 1.390 0.020
25D C3 C4 double 1.390 0.020
25D H3 C3 single 1.083 0.020
25D C4 C6 single 1.487 0.020
25D C5 C4 single 1.506 0.020
25D H5 C5 single 1.059 0.020
25D H5A C5 single 1.059 0.020
25D H5B C5 single 1.059 0.020
25D C35 C6 double 1.487 0.020
25D C6 N7 single 1.350 0.020
25D N7 C8 single 1.330 0.020
25D HN7 N7 single 1.010 0.020
25D C8 N10 single 1.330 0.020
25D O9 C8 double 1.220 0.020
25D N10 C11 single 1.350 0.020
25D HN10 N10 single 1.010 0.020
25D C11 C20 double 1.487 0.020
25D C11 C12 single 1.390 0.020
25D C12 C13 double 1.390 0.020
25D H12 C12 single 1.083 0.020
25D C13 C18 single 1.490 0.020
25D C13 C14 single 1.390 0.020
25D C14 C15 double 1.390 0.020
25D H14 C14 single 1.083 0.020
25D C15 C16 single 1.390 0.020
25D H15 C15 single 1.083 0.020
25D C16 C17 double 1.390 0.020
25D H16 C16 single 1.083 0.020
25D C17 C18 single 1.390 0.020
25D H17 C17 single 1.083 0.020
25D C18 C19 double 1.390 0.020
25D C19 C20 single 1.390 0.020
25D H19 C19 single 1.083 0.020
25D C20 C21 single 1.500 0.020
25D C21 N23 single 1.330 0.020
25D O22 C21 double 1.220 0.020
25D N23 C24 single 1.450 0.020
25D HN23 N23 single 1.010 0.020
25D C24 C32 single 1.507 0.020
25D C26 C24 single 1.524 0.020
25D C25 C24 single 1.524 0.020
25D H25 C25 single 1.059 0.020
25D H25A C25 single 1.059 0.020
25D H25B C25 single 1.059 0.020
25D C26 C27 single 1.524 0.020
25D C31 C26 single 1.524 0.020
25D H26 C26 single 1.099 0.020
25D C27 C28 single 1.524 0.020
25D H27 C27 single 1.092 0.020
25D H27A C27 single 1.092 0.020
25D C28 C29 single 1.524 0.020
25D H28 C28 single 1.092 0.020
25D H28A C28 single 1.092 0.020
25D C29 C30 single 1.524 0.020
25D H29 C29 single 1.092 0.020
25D H29A C29 single 1.092 0.020
25D C30 C31 single 1.524 0.020
25D H30 C30 single 1.092 0.020
25D H30A C30 single 1.092 0.020
25D H31 C31 single 1.092 0.020
25D H31A C31 single 1.092 0.020
25D O33 C32 deloc 1.250 0.020
25D C32 O34 deloc 1.250 0.020
25D C37 C35 single 1.390 0.020
25D C36 C35 single 1.506 0.020
25D H36 C36 single 1.059 0.020
25D H36A C36 single 1.059 0.020
25D H36B C36 single 1.059 0.020
25D H37 C37 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
25D O34 C32 O33 123.000 3.000
25D O34 C32 C24 118.500 3.000
25D O33 C32 C24 118.500 3.000
25D C32 C24 C25 109.470 3.000
25D C32 C24 C26 109.470 3.000
25D C32 C24 N23 111.600 3.000
25D C25 C24 C26 111.000 3.000
25D C25 C24 N23 110.000 3.000
25D C26 C24 N23 110.000 3.000
25D C24 C25 H25B 109.470 3.000
25D C24 C25 H25A 109.470 3.000
25D C24 C25 H25 109.470 3.000
25D H25B C25 H25A 109.470 3.000
25D H25B C25 H25 109.470 3.000
25D H25A C25 H25 109.470 3.000
25D C24 C26 H26 108.340 3.000
25D C24 C26 C31 111.000 3.000
25D C24 C26 C27 111.000 3.000
25D H26 C26 C31 108.340 3.000
25D H26 C26 C27 108.340 3.000
25D C31 C26 C27 109.470 3.000
25D C26 C31 H31 109.470 3.000
25D C26 C31 H31A 109.470 3.000
25D C26 C31 C30 111.000 3.000
25D H31 C31 H31A 107.900 3.000
25D H31 C31 C30 109.470 3.000
25D H31A C31 C30 109.470 3.000
25D C31 C30 H30 109.470 3.000
25D C31 C30 H30A 109.470 3.000
25D C31 C30 C29 111.000 3.000
25D H30 C30 H30A 107.900 3.000
25D H30 C30 C29 109.470 3.000
25D H30A C30 C29 109.470 3.000
25D C30 C29 H29 109.470 3.000
25D C30 C29 H29A 109.470 3.000
25D C30 C29 C28 111.000 3.000
25D H29 C29 H29A 107.900 3.000
25D H29 C29 C28 109.470 3.000
25D H29A C29 C28 109.470 3.000
25D C29 C28 H28 109.470 3.000
25D C29 C28 H28A 109.470 3.000
25D C29 C28 C27 111.000 3.000
25D H28 C28 H28A 107.900 3.000
25D H28 C28 C27 109.470 3.000
25D H28A C28 C27 109.470 3.000
25D C28 C27 H27A 109.470 3.000
25D C28 C27 H27 109.470 3.000
25D C28 C27 C26 111.000 3.000
25D H27A C27 H27 107.900 3.000
25D H27A C27 C26 109.470 3.000
25D H27 C27 C26 109.470 3.000
25D C24 N23 HN23 118.500 3.000
25D C24 N23 C21 121.500 3.000
25D HN23 N23 C21 120.000 3.000
25D N23 C21 O22 123.000 3.000
25D N23 C21 C20 120.000 3.000
25D O22 C21 C20 120.500 3.000
25D C21 C20 C19 120.000 3.000
25D C21 C20 C11 120.000 3.000
25D C19 C20 C11 120.000 3.000
25D C20 C19 H19 120.000 3.000
25D C20 C19 C18 120.000 3.000
25D H19 C19 C18 120.000 3.000
25D C19 C18 C17 120.000 3.000
25D C19 C18 C13 120.000 3.000
25D C17 C18 C13 120.000 3.000
25D C18 C17 H17 120.000 3.000
25D C18 C17 C16 120.000 3.000
25D H17 C17 C16 120.000 3.000
25D C17 C16 H16 120.000 3.000
25D C17 C16 C15 120.000 3.000
25D H16 C16 C15 120.000 3.000
25D C16 C15 H15 120.000 3.000
25D C16 C15 C14 120.000 3.000
25D H15 C15 C14 120.000 3.000
25D C15 C14 H14 120.000 3.000
25D C15 C14 C13 120.000 3.000
25D H14 C14 C13 120.000 3.000
25D C18 C13 C12 120.000 3.000
25D C18 C13 C14 120.000 3.000
25D C12 C13 C14 120.000 3.000
25D C13 C12 H12 120.000 3.000
25D C13 C12 C11 120.000 3.000
25D H12 C12 C11 120.000 3.000
25D C20 C11 N10 120.000 3.000
25D C20 C11 C12 120.000 3.000
25D N10 C11 C12 120.000 3.000
25D C11 N10 HN10 120.000 3.000
25D C11 N10 C8 120.000 3.000
25D HN10 N10 C8 120.000 3.000
25D N10 C8 O9 123.000 3.000
25D N10 C8 N7 120.000 3.000
25D O9 C8 N7 123.000 3.000
25D C8 N7 HN7 120.000 3.000
25D C8 N7 C6 120.000 3.000
25D HN7 N7 C6 120.000 3.000
25D N7 C6 C4 120.000 3.000
25D N7 C6 C35 120.000 3.000
25D C4 C6 C35 120.000 3.000
25D C6 C4 C5 120.000 3.000
25D C6 C4 C3 120.000 3.000
25D C5 C4 C3 120.000 3.000
25D C4 C5 H5B 109.470 3.000
25D C4 C5 H5A 109.470 3.000
25D C4 C5 H5 109.470 3.000
25D H5B C5 H5A 109.470 3.000
25D H5B C5 H5 109.470 3.000
25D H5A C5 H5 109.470 3.000
25D C4 C3 H3 120.000 3.000
25D C4 C3 C2 120.000 3.000
25D H3 C3 C2 120.000 3.000
25D C6 C35 C36 120.000 3.000
25D C6 C35 C37 120.000 3.000
25D C36 C35 C37 120.000 3.000
25D C35 C36 H36B 109.470 3.000
25D C35 C36 H36A 109.470 3.000
25D C35 C36 H36 109.470 3.000
25D H36B C36 H36A 109.470 3.000
25D H36B C36 H36 109.470 3.000
25D H36A C36 H36 109.470 3.000
25D C35 C37 H37 120.000 3.000
25D C35 C37 C2 120.000 3.000
25D H37 C37 C2 120.000 3.000
25D C37 C2 C1 120.000 3.000
25D C37 C2 C3 120.000 3.000
25D C1 C2 C3 120.000 3.000
25D C2 C1 H1B 109.470 3.000
25D C2 C1 H1A 109.470 3.000
25D C2 C1 H1 109.470 3.000
25D H1B C1 H1A 109.470 3.000
25D H1B C1 H1 109.470 3.000
25D H1A C1 H1 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
25D var_1 O34 C32 C24 N23 -34.989 20.000 1
25D var_2 C32 C24 C25 H25 -179.974 20.000 1
25D var_3 C32 C24 C26 C31 65.007 20.000 1
25D var_4 C24 C26 C27 C28 180.000 20.000 3
25D var_5 C24 C26 C31 C30 180.000 20.000 3
25D var_6 C26 C31 C30 C29 60.000 20.000 3
25D var_7 C31 C30 C29 C28 -60.000 20.000 3
25D var_8 C30 C29 C28 C27 60.000 20.000 3
25D var_9 C29 C28 C27 C26 -60.000 20.000 3
25D var_10 C32 C24 N23 C21 -60.032 20.000 1
25D CONST_1 C24 N23 C21 C20 180.000 0.000 0
25D var_11 N23 C21 C20 C11 -176.165 20.000 1
25D CONST_2 C21 C20 C19 C18 180.000 0.000 0
25D CONST_3 C20 C19 C18 C13 0.000 0.000 0
25D CONST_4 C19 C18 C17 C16 180.000 0.000 0
25D CONST_5 C18 C17 C16 C15 0.000 0.000 0
25D CONST_6 C17 C16 C15 C14 0.000 0.000 0
25D CONST_7 C16 C15 C14 C13 0.000 0.000 0
25D CONST_8 C19 C18 C13 C12 0.000 0.000 0
25D CONST_9 C18 C13 C14 C15 0.000 0.000 0
25D CONST_10 C18 C13 C12 C11 0.000 0.000 0
25D CONST_11 C21 C20 C11 N10 0.000 0.000 0
25D CONST_12 C20 C11 C12 C13 0.000 0.000 0
25D var_12 C20 C11 N10 C8 -141.612 20.000 1
25D CONST_13 C11 N10 C8 N7 180.000 0.000 0
25D CONST_14 N10 C8 N7 C6 180.000 0.000 0
25D var_13 C8 N7 C6 C35 -132.832 20.000 1
25D CONST_15 N7 C6 C4 C3 180.000 0.000 0
25D var_14 C6 C4 C5 H5 -97.861 20.000 1
25D CONST_16 C6 C4 C3 C2 0.000 0.000 0
25D CONST_17 N7 C6 C35 C37 180.000 0.000 0
25D var_15 C6 C35 C36 H36 94.632 20.000 1
25D CONST_18 C6 C35 C37 C2 0.000 0.000 0
25D CONST_19 C35 C37 C2 C1 180.000 0.000 0
25D CONST_20 C37 C2 C3 C4 0.000 0.000 0
25D var_16 C37 C2 C1 H1 90.039 20.000 1
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
25D chir_01 C24 N23 C25 C26 negativ
25D chir_02 C26 C24 C27 C31 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
25D plan-1 C2 0.020
25D plan-1 C1 0.020
25D plan-1 C3 0.020
25D plan-1 C37 0.020
25D plan-1 C4 0.020
25D plan-1 C6 0.020
25D plan-1 C35 0.020
25D plan-1 H3 0.020
25D plan-1 C5 0.020
25D plan-1 N7 0.020
25D plan-1 C36 0.020
25D plan-1 H37 0.020
25D plan-1 HN7 0.020
25D plan-2 N7 0.020
25D plan-2 C6 0.020
25D plan-2 C8 0.020
25D plan-2 HN7 0.020
25D plan-3 C8 0.020
25D plan-3 N7 0.020
25D plan-3 O9 0.020
25D plan-3 N10 0.020
25D plan-3 HN7 0.020
25D plan-3 HN10 0.020
25D plan-4 N10 0.020
25D plan-4 C8 0.020
25D plan-4 C11 0.020
25D plan-4 HN10 0.020
25D plan-5 C11 0.020
25D plan-5 N10 0.020
25D plan-5 C12 0.020
25D plan-5 C20 0.020
25D plan-5 C19 0.020
25D plan-5 C13 0.020
25D plan-5 H12 0.020
25D plan-5 C14 0.020
25D plan-5 C18 0.020
25D plan-5 C15 0.020
25D plan-5 C16 0.020
25D plan-5 C17 0.020
25D plan-5 H14 0.020
25D plan-5 H15 0.020
25D plan-5 H16 0.020
25D plan-5 H17 0.020
25D plan-5 H19 0.020
25D plan-5 C21 0.020
25D plan-5 HN10 0.020
25D plan-6 C21 0.020
25D plan-6 C20 0.020
25D plan-6 O22 0.020
25D plan-6 N23 0.020
25D plan-6 HN23 0.020
25D plan-7 N23 0.020
25D plan-7 C21 0.020
25D plan-7 C24 0.020
25D plan-7 HN23 0.020
25D plan-8 C32 0.020
25D plan-8 C24 0.020
25D plan-8 O33 0.020
25D plan-8 O34 0.020
# ------------------------------------------------------
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