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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
D30 D30 '"[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(' non-polymer 68 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D30
#
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
D30 F34 F F 0.000 0.000 0.000 0.000
D30 C32 C CT 0.000 -0.461 1.319 0.090
D30 F35 F F 0.000 0.221 2.114 -0.838
D30 F33 F F 0.000 -0.231 1.807 1.380
D30 C31 C CR6 0.000 -1.938 1.355 -0.206
D30 C29 C CR16 0.000 -2.499 2.481 -0.782
D30 H29 H H 0.000 -1.876 3.335 -1.019
D30 C27 C CR16 0.000 -3.852 2.517 -1.054
D30 H27 H H 0.000 -4.290 3.399 -1.506
D30 C30 C CR16 0.000 -2.731 0.267 0.103
D30 H30 H H 0.000 -2.291 -0.612 0.558
D30 C28 C CR16 0.000 -4.086 0.298 -0.167
D30 H28 H H 0.000 -4.707 -0.555 0.075
D30 C26 C CR6 0.000 -4.650 1.423 -0.750
D30 O25 O O2 0.000 -5.982 1.457 -1.018
D30 C24 C CH2 0.000 -6.741 0.295 -0.678
D30 H24 H H 0.000 -6.660 0.109 0.396
D30 H24A H H 0.000 -6.352 -0.567 -1.225
D30 C23 C CR6 0.000 -8.185 0.514 -1.044
D30 C20 C CR16 0.000 -8.639 0.161 -2.301
D30 H20 H H 0.000 -7.955 -0.272 -3.021
D30 C18 C CR16 0.000 -9.055 1.068 -0.122
D30 H18 H H 0.000 -8.696 1.343 0.862
D30 C15 C CR6 0.000 -10.383 1.269 -0.456
D30 O1 O O2 0.000 -11.239 1.813 0.451
D30 C7 C CH2 0.000 -10.699 2.153 1.730
D30 H7 H H 0.000 -9.899 2.886 1.603
D30 H7A H H 0.000 -10.298 1.256 2.205
D30 C11 C CSP 0.000 -11.760 2.725 2.574
D30 C19 C CSP 0.000 -12.607 3.181 3.248
D30 C21 C CH2 0.000 -13.669 3.751 4.093
D30 H21 H H 0.000 -13.941 4.740 3.718
D30 H21A H H 0.000 -13.308 3.840 5.120
D30 C22 C CH3 0.000 -14.895 2.836 4.059
D30 H22B H H 0.000 -14.634 1.875 4.424
D30 H22A H H 0.000 -15.663 3.243 4.667
D30 H22 H H 0.000 -15.247 2.748 3.063
D30 C13 C CR6 0.000 -10.841 0.914 -1.723
D30 C16 C CR16 0.000 -9.964 0.359 -2.643
D30 H16 H H 0.000 -10.317 0.082 -3.629
D30 S7 S S2 0.000 -12.530 1.169 -2.156
D30 C3 C CR6 0.000 -13.356 -0.145 -1.319
D30 C1 C CR6 0.000 -14.751 -0.204 -1.329
D30 C4 C CH2 0.000 -15.494 0.886 -2.057
D30 H4 H H 0.000 -14.982 1.095 -2.998
D30 H4A H H 0.000 -15.496 1.786 -1.438
D30 C9 C CH2 0.000 -16.932 0.459 -2.341
D30 H9 H H 0.000 -16.943 -0.345 -3.080
D30 H9A H H 0.000 -17.506 1.307 -2.719
D30 C12 C CH2 0.000 -17.556 -0.040 -1.031
D30 H12 H H 0.000 -18.629 -0.193 -1.164
D30 H12A H H 0.000 -17.389 0.690 -0.237
D30 C6 C CH2 0.000 -16.894 -1.364 -0.656
D30 H6A H H 0.000 -17.204 -2.129 -1.371
D30 H6 H H 0.000 -17.219 -1.650 0.346
D30 C2 C CR6 0.000 -15.393 -1.232 -0.679
D30 C8 C CR16 0.000 -12.616 -1.111 -0.655
D30 H8 H H 0.000 -11.534 -1.056 -0.648
D30 C10 C CR16 0.000 -13.263 -2.142 -0.004
D30 H10 H H 0.000 -12.690 -2.900 0.516
D30 C5 C CR6 0.000 -14.646 -2.204 -0.016
D30 O11 O O2 0.000 -15.281 -3.220 0.625
D30 C14 C CH2 0.000 -14.459 -4.184 1.287
D30 H14 H H 0.000 -13.857 -3.685 2.049
D30 H14A H H 0.000 -13.800 -4.661 0.558
D30 C17 C C 0.000 -15.331 -5.227 1.937
D30 O21 O OC -0.500 -16.576 -5.150 1.839
D30 O22 O OC -0.500 -14.810 -6.169 2.574
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
D30 F34 n/a C32 START
D30 C32 F34 C31 .
D30 F35 C32 . .
D30 F33 C32 . .
D30 C31 C32 C30 .
D30 C29 C31 C27 .
D30 H29 C29 . .
D30 C27 C29 H27 .
D30 H27 C27 . .
D30 C30 C31 C28 .
D30 H30 C30 . .
D30 C28 C30 C26 .
D30 H28 C28 . .
D30 C26 C28 O25 .
D30 O25 C26 C24 .
D30 C24 O25 C23 .
D30 H24 C24 . .
D30 H24A C24 . .
D30 C23 C24 C18 .
D30 C20 C23 H20 .
D30 H20 C20 . .
D30 C18 C23 C15 .
D30 H18 C18 . .
D30 C15 C18 C13 .
D30 O1 C15 C7 .
D30 C7 O1 C11 .
D30 H7 C7 . .
D30 H7A C7 . .
D30 C11 C7 C19 .
D30 C19 C11 C21 .
D30 C21 C19 C22 .
D30 H21 C21 . .
D30 H21A C21 . .
D30 C22 C21 H22 .
D30 H22B C22 . .
D30 H22A C22 . .
D30 H22 C22 . .
D30 C13 C15 S7 .
D30 C16 C13 H16 .
D30 H16 C16 . .
D30 S7 C13 C3 .
D30 C3 S7 C8 .
D30 C1 C3 C2 .
D30 C4 C1 C9 .
D30 H4 C4 . .
D30 H4A C4 . .
D30 C9 C4 C12 .
D30 H9 C9 . .
D30 H9A C9 . .
D30 C12 C9 C6 .
D30 H12 C12 . .
D30 H12A C12 . .
D30 C6 C12 H6 .
D30 H6A C6 . .
D30 H6 C6 . .
D30 C2 C1 . .
D30 C8 C3 C10 .
D30 H8 C8 . .
D30 C10 C8 C5 .
D30 H10 C10 . .
D30 C5 C10 O11 .
D30 O11 C5 C14 .
D30 C14 O11 C17 .
D30 H14 C14 . .
D30 H14A C14 . .
D30 C17 C14 O22 .
D30 O21 C17 . .
D30 O22 C17 . END
D30 C2 C6 . ADD
D30 C2 C5 . ADD
D30 C20 C16 . ADD
D30 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
D30 C2 C5 double 1.487 0.020
D30 C2 C6 single 1.511 0.020
D30 C2 C1 single 1.487 0.020
D30 C8 C3 single 1.390 0.020
D30 C1 C3 double 1.487 0.020
D30 C3 S7 single 1.695 0.020
D30 C6 C12 single 1.524 0.020
D30 H6 C6 single 1.092 0.020
D30 H6A C6 single 1.092 0.020
D30 C7 O1 single 1.426 0.020
D30 C11 C7 single 1.470 0.020
D30 H7 C7 single 1.092 0.020
D30 H7A C7 single 1.092 0.020
D30 C12 C9 single 1.524 0.020
D30 C9 C4 single 1.524 0.020
D30 H9 C9 single 1.092 0.020
D30 H9A C9 single 1.092 0.020
D30 C5 C10 single 1.390 0.020
D30 C10 C8 double 1.390 0.020
D30 H10 C10 single 1.083 0.020
D30 C20 C23 double 1.390 0.020
D30 C20 C16 single 1.390 0.020
D30 H20 C20 single 1.083 0.020
D30 C21 C19 single 1.470 0.020
D30 C22 C21 single 1.513 0.020
D30 H21 C21 single 1.092 0.020
D30 H21A C21 single 1.092 0.020
D30 C26 C28 double 1.390 0.020
D30 C26 C27 single 1.390 0.020
D30 O25 C26 single 1.370 0.020
D30 C27 C29 double 1.390 0.020
D30 H27 C27 single 1.083 0.020
D30 C28 C30 single 1.390 0.020
D30 H28 C28 single 1.083 0.020
D30 C29 C31 single 1.390 0.020
D30 H29 C29 single 1.083 0.020
D30 C30 C31 double 1.390 0.020
D30 H30 C30 single 1.083 0.020
D30 C31 C32 single 1.500 0.020
D30 F35 C32 single 1.320 0.020
D30 C32 F34 single 1.320 0.020
D30 F33 C32 single 1.320 0.020
D30 O21 C17 deloc 1.250 0.020
D30 O22 C17 deloc 1.250 0.020
D30 C17 C14 single 1.510 0.020
D30 C14 O11 single 1.426 0.020
D30 H14 C14 single 1.092 0.020
D30 H14A C14 single 1.092 0.020
D30 O11 C5 single 1.370 0.020
D30 H8 C8 single 1.083 0.020
D30 H12 C12 single 1.092 0.020
D30 H12A C12 single 1.092 0.020
D30 C4 C1 single 1.511 0.020
D30 H4 C4 single 1.092 0.020
D30 H4A C4 single 1.092 0.020
D30 S7 C13 single 1.695 0.020
D30 C16 C13 double 1.390 0.020
D30 C13 C15 single 1.487 0.020
D30 H16 C16 single 1.083 0.020
D30 C15 C18 double 1.390 0.020
D30 O1 C15 single 1.370 0.020
D30 C19 C11 triple 1.180 0.020
D30 H22 C22 single 1.059 0.020
D30 H22A C22 single 1.059 0.020
D30 H22B C22 single 1.059 0.020
D30 C18 C23 single 1.390 0.020
D30 H18 C18 single 1.083 0.020
D30 C23 C24 single 1.511 0.020
D30 C24 O25 single 1.426 0.020
D30 H24 C24 single 1.092 0.020
D30 H24A C24 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
D30 F34 C32 F35 109.470 3.000
D30 F34 C32 F33 109.470 3.000
D30 F34 C32 C31 109.470 3.000
D30 F35 C32 F33 109.470 3.000
D30 F35 C32 C31 109.470 3.000
D30 F33 C32 C31 109.470 3.000
D30 C32 C31 C29 120.000 3.000
D30 C32 C31 C30 120.000 3.000
D30 C29 C31 C30 120.000 3.000
D30 C31 C29 H29 120.000 3.000
D30 C31 C29 C27 120.000 3.000
D30 H29 C29 C27 120.000 3.000
D30 C29 C27 H27 120.000 3.000
D30 C29 C27 C26 120.000 3.000
D30 H27 C27 C26 120.000 3.000
D30 C31 C30 H30 120.000 3.000
D30 C31 C30 C28 120.000 3.000
D30 H30 C30 C28 120.000 3.000
D30 C30 C28 H28 120.000 3.000
D30 C30 C28 C26 120.000 3.000
D30 H28 C28 C26 120.000 3.000
D30 C28 C26 O25 120.000 3.000
D30 C28 C26 C27 120.000 3.000
D30 O25 C26 C27 120.000 3.000
D30 C26 O25 C24 120.000 3.000
D30 O25 C24 H24 109.470 3.000
D30 O25 C24 H24A 109.470 3.000
D30 O25 C24 C23 109.470 3.000
D30 H24 C24 H24A 107.900 3.000
D30 H24 C24 C23 109.470 3.000
D30 H24A C24 C23 109.470 3.000
D30 C24 C23 C20 120.000 3.000
D30 C24 C23 C18 120.000 3.000
D30 C20 C23 C18 120.000 3.000
D30 C23 C20 H20 120.000 3.000
D30 C23 C20 C16 120.000 3.000
D30 H20 C20 C16 120.000 3.000
D30 C23 C18 H18 120.000 3.000
D30 C23 C18 C15 120.000 3.000
D30 H18 C18 C15 120.000 3.000
D30 C18 C15 O1 120.000 3.000
D30 C18 C15 C13 120.000 3.000
D30 O1 C15 C13 120.000 3.000
D30 C15 O1 C7 120.000 3.000
D30 O1 C7 H7 109.470 3.000
D30 O1 C7 H7A 109.470 3.000
D30 O1 C7 C11 109.500 3.000
D30 H7 C7 H7A 107.900 3.000
D30 H7 C7 C11 109.500 3.000
D30 H7A C7 C11 109.500 3.000
D30 C7 C11 C19 180.000 3.000
D30 C11 C19 C21 180.000 3.000
D30 C19 C21 H21 109.500 3.000
D30 C19 C21 H21A 109.500 3.000
D30 C19 C21 C22 109.500 3.000
D30 H21 C21 H21A 107.900 3.000
D30 H21 C21 C22 109.470 3.000
D30 H21A C21 C22 109.470 3.000
D30 C21 C22 H22B 109.470 3.000
D30 C21 C22 H22A 109.470 3.000
D30 C21 C22 H22 109.470 3.000
D30 H22B C22 H22A 109.470 3.000
D30 H22B C22 H22 109.470 3.000
D30 H22A C22 H22 109.470 3.000
D30 C15 C13 C16 120.000 3.000
D30 C15 C13 S7 120.000 3.000
D30 C16 C13 S7 120.000 3.000
D30 C13 C16 H16 120.000 3.000
D30 C13 C16 C20 120.000 3.000
D30 H16 C16 C20 120.000 3.000
D30 C13 S7 C3 102.989 3.000
D30 S7 C3 C1 120.000 3.000
D30 S7 C3 C8 120.000 3.000
D30 C1 C3 C8 120.000 3.000
D30 C3 C1 C4 120.000 3.000
D30 C3 C1 C2 120.000 3.000
D30 C4 C1 C2 120.000 3.000
D30 C1 C4 H4 109.470 3.000
D30 C1 C4 H4A 109.470 3.000
D30 C1 C4 C9 109.470 3.000
D30 H4 C4 H4A 107.900 3.000
D30 H4 C4 C9 109.470 3.000
D30 H4A C4 C9 109.470 3.000
D30 C4 C9 H9 109.470 3.000
D30 C4 C9 H9A 109.470 3.000
D30 C4 C9 C12 111.000 3.000
D30 H9 C9 H9A 107.900 3.000
D30 H9 C9 C12 109.470 3.000
D30 H9A C9 C12 109.470 3.000
D30 C9 C12 H12 109.470 3.000
D30 C9 C12 H12A 109.470 3.000
D30 C9 C12 C6 111.000 3.000
D30 H12 C12 H12A 107.900 3.000
D30 H12 C12 C6 109.470 3.000
D30 H12A C12 C6 109.470 3.000
D30 C12 C6 H6A 109.470 3.000
D30 C12 C6 H6 109.470 3.000
D30 C12 C6 C2 109.470 3.000
D30 H6A C6 H6 107.900 3.000
D30 H6A C6 C2 109.470 3.000
D30 H6 C6 C2 109.470 3.000
D30 C1 C2 C6 120.000 3.000
D30 C1 C2 C5 120.000 3.000
D30 C6 C2 C5 120.000 3.000
D30 C3 C8 H8 120.000 3.000
D30 C3 C8 C10 120.000 3.000
D30 H8 C8 C10 120.000 3.000
D30 C8 C10 H10 120.000 3.000
D30 C8 C10 C5 120.000 3.000
D30 H10 C10 C5 120.000 3.000
D30 C10 C5 O11 120.000 3.000
D30 C10 C5 C2 120.000 3.000
D30 O11 C5 C2 120.000 3.000
D30 C5 O11 C14 120.000 3.000
D30 O11 C14 H14 109.470 3.000
D30 O11 C14 H14A 109.470 3.000
D30 O11 C14 C17 109.470 3.000
D30 H14 C14 H14A 107.900 3.000
D30 H14 C14 C17 109.470 3.000
D30 H14A C14 C17 109.470 3.000
D30 C14 C17 O21 118.500 3.000
D30 C14 C17 O22 118.500 3.000
D30 O21 C17 O22 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
D30 var_1 F34 C32 C31 C30 30.315 20.000 1
D30 CONST_1 C32 C31 C29 C27 180.000 0.000 0
D30 CONST_2 C31 C29 C27 C26 0.000 0.000 0
D30 CONST_3 C32 C31 C30 C28 180.000 0.000 0
D30 CONST_4 C31 C30 C28 C26 0.000 0.000 0
D30 CONST_5 C30 C28 C26 O25 180.000 0.000 0
D30 CONST_6 C28 C26 C27 C29 0.000 0.000 0
D30 var_2 C28 C26 O25 C24 -0.198 20.000 1
D30 var_3 C26 O25 C24 C23 179.963 20.000 1
D30 var_4 O25 C24 C23 C18 -90.116 20.000 2
D30 CONST_7 C24 C23 C20 C16 180.000 0.000 0
D30 CONST_8 C23 C20 C16 C13 0.000 0.000 0
D30 CONST_9 C24 C23 C18 C15 180.000 0.000 0
D30 CONST_10 C23 C18 C15 C13 0.000 0.000 0
D30 var_5 C18 C15 O1 C7 0.032 20.000 1
D30 var_6 C15 O1 C7 C11 179.979 20.000 1
D30 var_7 O1 C7 C11 C19 91.110 20.000 1
D30 var_8 C7 C11 C19 C21 18.527 20.000 1
D30 var_9 C11 C19 C21 C22 -60.027 20.000 1
D30 var_10 C19 C21 C22 H22 -59.972 20.000 3
D30 CONST_11 C18 C15 C13 S7 180.000 0.000 0
D30 CONST_12 C15 C13 C16 C20 0.000 0.000 0
D30 var_11 C15 C13 S7 C3 -76.275 20.000 1
D30 var_12 C13 S7 C3 C8 -5.680 20.000 1
D30 CONST_13 S7 C3 C1 C2 180.000 0.000 0
D30 var_13 C3 C1 C4 C9 150.000 20.000 2
D30 var_14 C1 C4 C9 C12 60.000 20.000 3
D30 var_15 C4 C9 C12 C6 -60.000 20.000 3
D30 var_16 C9 C12 C6 C2 60.000 20.000 3
D30 CONST_14 C3 C1 C2 C6 180.000 0.000 0
D30 var_17 C1 C2 C6 C12 -30.000 20.000 2
D30 CONST_15 C1 C2 C5 C10 0.000 0.000 0
D30 CONST_16 S7 C3 C8 C10 180.000 0.000 0
D30 CONST_17 C3 C8 C10 C5 0.000 0.000 0
D30 CONST_18 C8 C10 C5 O11 180.000 0.000 0
D30 var_18 C10 C5 O11 C14 -0.002 20.000 1
D30 var_19 C5 O11 C14 C17 179.977 20.000 1
D30 var_20 O11 C14 C17 O22 -180.000 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
D30 chir_01 C32 C31 F35 F33 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
D30 plan-1 C2 0.020
D30 plan-1 C6 0.020
D30 plan-1 C5 0.020
D30 plan-1 C1 0.020
D30 plan-1 C3 0.020
D30 plan-1 C10 0.020
D30 plan-1 C8 0.020
D30 plan-1 S7 0.020
D30 plan-1 H10 0.020
D30 plan-1 O11 0.020
D30 plan-1 H8 0.020
D30 plan-1 C4 0.020
D30 plan-2 C20 0.020
D30 plan-2 C16 0.020
D30 plan-2 C23 0.020
D30 plan-2 H20 0.020
D30 plan-2 C13 0.020
D30 plan-2 C15 0.020
D30 plan-2 C18 0.020
D30 plan-2 S7 0.020
D30 plan-2 H16 0.020
D30 plan-2 O1 0.020
D30 plan-2 H18 0.020
D30 plan-2 C24 0.020
D30 plan-3 C26 0.020
D30 plan-3 C27 0.020
D30 plan-3 C28 0.020
D30 plan-3 O25 0.020
D30 plan-3 C29 0.020
D30 plan-3 C30 0.020
D30 plan-3 C31 0.020
D30 plan-3 H27 0.020
D30 plan-3 H28 0.020
D30 plan-3 H29 0.020
D30 plan-3 H30 0.020
D30 plan-3 C32 0.020
D30 plan-4 C17 0.020
D30 plan-4 O21 0.020
D30 plan-4 O22 0.020
D30 plan-4 C14 0.020
# ------------------------------------------------------
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