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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
ARD ARD 'C15-(R)-METHYLTHIENYL RAPAMYCIN ' non-polymer 150 69 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARD
#
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
ARD O11 O O 0.000 0.000 0.000 0.000
ARD C31 C C 0.000 0.484 -0.973 -0.537
ARD C32 C CH2 0.000 -0.309 -1.730 -1.561
ARD H321 H H 0.000 -0.604 -2.694 -1.143
ARD H322 H H 0.000 0.313 -1.892 -2.444
ARD C33 C CH1 0.000 -1.562 -0.937 -1.955
ARD H33 H H 0.000 -1.978 -0.465 -1.054
ARD C34 C CH1 0.000 -1.178 0.159 -2.950
ARD H34 H H 0.000 -0.733 -0.298 -3.845
ARD C35 C CH2 0.000 -2.427 0.947 -3.347
ARD H351 H H 0.000 -2.812 1.482 -2.476
ARD H352 H H 0.000 -3.190 0.258 -3.716
ARD C36 C CH1 0.000 -2.069 1.950 -4.446
ARD H36 H H 0.000 -1.231 2.577 -4.111
ARD C41 C CH2 0.000 -3.281 2.835 -4.742
ARD H411 H H 0.000 -3.568 3.373 -3.837
ARD H412 H H 0.000 -4.114 2.212 -5.074
ARD C40 C CH2 0.000 -2.924 3.838 -5.841
ARD H401 H H 0.000 -2.091 4.461 -5.508
ARD H402 H H 0.000 -3.789 4.470 -6.052
ARD C39 C CH1 0.000 -2.521 3.083 -7.109
ARD H39 H H 0.000 -3.359 2.456 -7.444
ARD O13 O OH1 0.000 -2.187 4.020 -8.136
ARD "HO'" H H 0.000 -2.953 4.579 -8.323
ARD C38 C CH1 0.000 -1.308 2.198 -6.813
ARD H38 H H 0.000 -0.470 2.824 -6.479
ARD O12 O O2 0.000 -0.933 1.492 -7.998
ARD C51 C CH3 0.000 0.011 2.316 -8.686
ARD H513 H H 0.000 -0.440 3.243 -8.928
ARD H512 H H 0.000 0.852 2.484 -8.065
ARD H511 H H 0.000 0.320 1.831 -9.576
ARD C37 C CH2 0.000 -1.666 1.195 -5.714
ARD H372 H H 0.000 -0.801 0.563 -5.504
ARD H371 H H 0.000 -2.498 0.571 -6.048
ARD C48 C CH3 0.000 -0.164 1.103 -2.300
ARD H483 H H 0.000 0.736 0.578 -2.108
ARD H482 H H 0.000 0.035 1.914 -2.953
ARD H481 H H 0.000 -0.557 1.473 -1.389
ARD O1 O O2 -0.500 -2.617 -1.822 -2.566
ARD C30 C CH1 0.000 1.881 -1.406 -0.159
ARD H30 H H 0.000 2.624 -0.810 -0.708
ARD C47 C CH3 0.000 2.062 -2.896 -0.471
ARD H473 H H 0.000 1.358 -3.463 0.082
ARD H472 H H 0.000 1.911 -3.063 -1.507
ARD H471 H H 0.000 3.042 -3.198 -0.206
ARD C29 C C1 0.000 2.036 -1.192 1.325
ARD H29 H H 0.000 1.691 -1.962 1.994
ARD C28 C C 0.000 2.569 -0.115 1.834
ARD C46 C CH3 0.000 3.084 1.002 0.967
ARD H463 H H 0.000 2.561 1.895 1.192
ARD H462 H H 0.000 4.118 1.143 1.150
ARD H461 H H 0.000 2.938 0.755 -0.052
ARD C27 C CH1 0.000 2.658 0.009 3.337
ARD H27 H H 0.000 2.414 -0.957 3.801
ARD O10 O OH1 0.000 3.985 0.391 3.700
ARD HO1 H H 0.000 4.608 -0.282 3.393
ARD C26 C CH1 0.000 1.668 1.071 3.816
ARD H26 H H 0.000 2.097 2.069 3.647
ARD O9 O O2 0.000 0.447 0.953 3.083
ARD C50 C CH3 0.000 -0.119 2.263 3.011
ARD H503 H H 0.000 -0.303 2.622 3.991
ARD H502 H H 0.000 0.555 2.913 2.517
ARD H501 H H 0.000 -1.031 2.225 2.473
ARD C25 C C 0.000 1.385 0.894 5.288
ARD O8 O O 0.000 1.958 0.037 5.915
ARD C24 C CH1 0.000 0.379 1.787 5.969
ARD H24 H H 0.000 -0.589 1.709 5.456
ARD C45 C CH3 0.000 0.875 3.236 5.910
ARD H453 H H 0.000 0.173 3.871 6.387
ARD H452 H H 0.000 1.810 3.312 6.404
ARD H451 H H 0.000 0.987 3.532 4.899
ARD C23 C CH2 0.000 0.222 1.367 7.431
ARD H231 H H 0.000 1.017 1.821 8.025
ARD H232 H H 0.000 0.290 0.280 7.503
ARD C22 C CH1 0.000 -1.140 1.830 7.957
ARD H22 H H 0.000 -1.319 2.872 7.656
ARD C44 C CH3 0.000 -1.159 1.723 9.485
ARD H443 H H 0.000 -0.994 0.716 9.772
ARD H442 H H 0.000 -0.396 2.335 9.893
ARD H441 H H 0.000 -2.100 2.043 9.851
ARD C21 C C1 0.000 -2.209 0.942 7.377
ARD H21 H H 0.000 -2.024 -0.113 7.263
ARD C20 C C1 0.000 -3.379 1.452 7.005
ARD H20 H H 0.000 -3.577 2.504 7.129
ARD C19 C C1 0.000 -4.395 0.574 6.427
ARD H19 H H 0.000 -4.230 -0.489 6.358
ARD C18 C C1 0.000 -5.543 1.123 5.983
ARD H18 H H 0.000 -5.725 2.178 6.106
ARD C17 C C1 0.000 -6.542 0.270 5.329
ARD H17 H H 0.000 -6.435 -0.802 5.349
ARD C16 C C 0.000 -7.572 0.824 4.717
ARD C43 C CH3 0.000 -7.714 2.334 4.759
ARD H433 H H 0.000 -6.834 2.786 4.378
ARD H432 H H 0.000 -8.543 2.630 4.168
ARD H431 H H 0.000 -7.866 2.650 5.759
ARD C15 C CH1 0.000 -8.617 0.054 3.936
ARD H15 H H 0.000 -9.565 0.053 4.492
ARD C49 C CR5 0.000 -8.154 -1.362 3.727
ARD S1 S S2 0.000 -6.693 -1.954 2.889
ARD C52 C CR5 0.000 -6.957 -3.703 3.129
ARD C55 C CH3 0.000 -6.106 -4.863 2.679
ARD H553 H H 0.000 -5.790 -5.418 3.523
ARD H552 H H 0.000 -6.672 -5.488 2.037
ARD H551 H H 0.000 -5.258 -4.498 2.159
ARD C53 C CR15 0.000 -8.123 -3.718 3.820
ARD H53 H H 0.000 -8.569 -4.657 4.124
ARD C54 C CR15 0.000 -8.734 -2.517 4.132
ARD H54 H H 0.000 -9.662 -2.501 4.690
ARD C14 C CH2 0.000 -8.808 0.768 2.602
ARD H141 H H 0.000 -7.822 1.158 2.339
ARD H142 H H 0.000 -9.482 1.600 2.813
ARD C13 C CH1 0.000 -9.351 -0.042 1.456
ARD H13 H H 0.000 -9.607 0.689 0.676
ARD C12 C CH2 0.000 -10.662 -0.756 1.793
ARD H121 H H 0.000 -11.351 -0.082 2.307
ARD H122 H H 0.000 -10.479 -1.633 2.417
ARD C11 C CH2 0.000 -11.277 -1.198 0.451
ARD H111 H H 0.000 -11.506 -0.326 -0.165
ARD H112 H H 0.000 -12.192 -1.768 0.625
ARD C10 C CH1 0.000 -10.253 -2.079 -0.268
ARD H10 H H 0.000 -10.095 -3.001 0.310
ARD C42 C CH3 0.000 -10.806 -2.435 -1.653
ARD H423 H H 0.000 -10.971 -1.548 -2.208
ARD H422 H H 0.000 -10.109 -3.047 -2.167
ARD H421 H H 0.000 -11.721 -2.959 -1.547
ARD O5 O O2 0.000 -8.434 -0.934 0.851
ARD C9 C CT 0.000 -8.923 -1.340 -0.422
ARD O6 O OH1 0.000 -9.132 -0.193 -1.254
ARD HO6 H H 0.000 -8.298 0.285 -1.361
ARD C8 C C 0.000 -7.939 -2.252 -1.099
ARD O4 O O 0.000 -8.091 -3.441 -0.958
ARD C7 C C 0.000 -6.785 -1.816 -1.901
ARD O3 O O 0.000 -6.442 -0.660 -1.768
ARD N1 N N 0.000 -6.179 -2.575 -2.813
ARD C2 C CH1 0.000 -4.769 -2.530 -3.220
ARD H2 H H 0.000 -4.380 -3.556 -3.148
ARD C1 C C 0.000 -3.849 -1.657 -2.430
ARD O2 O O -0.500 -4.255 -0.775 -1.641
ARD C6 C CH2 0.000 -6.995 -3.600 -3.520
ARD H61 H H 0.000 -8.022 -3.608 -3.149
ARD H62 H H 0.000 -6.560 -4.595 -3.406
ARD C5 C CH2 0.000 -6.988 -3.202 -5.004
ARD H51 H H 0.000 -7.443 -2.216 -5.120
ARD H52 H H 0.000 -7.557 -3.934 -5.581
ARD C4 C CH2 0.000 -5.544 -3.162 -5.508
ARD H41 H H 0.000 -5.540 -2.880 -6.563
ARD H42 H H 0.000 -5.097 -4.153 -5.396
ARD C3 C CH2 0.000 -4.734 -2.141 -4.702
ARD H32 H H 0.000 -5.168 -1.147 -4.830
ARD H31 H H 0.000 -3.701 -2.134 -5.054
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
ARD O11 n/a C31 START
ARD C31 O11 C30 .
ARD C32 C31 C33 .
ARD H321 C32 . .
ARD H322 C32 . .
ARD C33 C32 O1 .
ARD H33 C33 . .
ARD C34 C33 C48 .
ARD H34 C34 . .
ARD C35 C34 C36 .
ARD H351 C35 . .
ARD H352 C35 . .
ARD C36 C35 C41 .
ARD H36 C36 . .
ARD C41 C36 C40 .
ARD H411 C41 . .
ARD H412 C41 . .
ARD C40 C41 C39 .
ARD H401 C40 . .
ARD H402 C40 . .
ARD C39 C40 C38 .
ARD H39 C39 . .
ARD O13 C39 "HO'" .
ARD "HO'" O13 . .
ARD C38 C39 C37 .
ARD H38 C38 . .
ARD O12 C38 C51 .
ARD C51 O12 H511 .
ARD H513 C51 . .
ARD H512 C51 . .
ARD H511 C51 . .
ARD C37 C38 H371 .
ARD H372 C37 . .
ARD H371 C37 . .
ARD C48 C34 H481 .
ARD H483 C48 . .
ARD H482 C48 . .
ARD H481 C48 . .
ARD O1 C33 . .
ARD C30 C31 C29 .
ARD H30 C30 . .
ARD C47 C30 H471 .
ARD H473 C47 . .
ARD H472 C47 . .
ARD H471 C47 . .
ARD C29 C30 C28 .
ARD H29 C29 . .
ARD C28 C29 C27 .
ARD C46 C28 H461 .
ARD H463 C46 . .
ARD H462 C46 . .
ARD H461 C46 . .
ARD C27 C28 C26 .
ARD H27 C27 . .
ARD O10 C27 HO1 .
ARD HO1 O10 . .
ARD C26 C27 C25 .
ARD H26 C26 . .
ARD O9 C26 C50 .
ARD C50 O9 H501 .
ARD H503 C50 . .
ARD H502 C50 . .
ARD H501 C50 . .
ARD C25 C26 C24 .
ARD O8 C25 . .
ARD C24 C25 C23 .
ARD H24 C24 . .
ARD C45 C24 H451 .
ARD H453 C45 . .
ARD H452 C45 . .
ARD H451 C45 . .
ARD C23 C24 C22 .
ARD H231 C23 . .
ARD H232 C23 . .
ARD C22 C23 C21 .
ARD H22 C22 . .
ARD C44 C22 H441 .
ARD H443 C44 . .
ARD H442 C44 . .
ARD H441 C44 . .
ARD C21 C22 C20 .
ARD H21 C21 . .
ARD C20 C21 C19 .
ARD H20 C20 . .
ARD C19 C20 C18 .
ARD H19 C19 . .
ARD C18 C19 C17 .
ARD H18 C18 . .
ARD C17 C18 C16 .
ARD H17 C17 . .
ARD C16 C17 C15 .
ARD C43 C16 H431 .
ARD H433 C43 . .
ARD H432 C43 . .
ARD H431 C43 . .
ARD C15 C16 C14 .
ARD H15 C15 . .
ARD C49 C15 S1 .
ARD S1 C49 C52 .
ARD C52 S1 C53 .
ARD C55 C52 H551 .
ARD H553 C55 . .
ARD H552 C55 . .
ARD H551 C55 . .
ARD C53 C52 C54 .
ARD H53 C53 . .
ARD C54 C53 H54 .
ARD H54 C54 . .
ARD C14 C15 C13 .
ARD H141 C14 . .
ARD H142 C14 . .
ARD C13 C14 O5 .
ARD H13 C13 . .
ARD C12 C13 C11 .
ARD H121 C12 . .
ARD H122 C12 . .
ARD C11 C12 C10 .
ARD H111 C11 . .
ARD H112 C11 . .
ARD C10 C11 C42 .
ARD H10 C10 . .
ARD C42 C10 H421 .
ARD H423 C42 . .
ARD H422 C42 . .
ARD H421 C42 . .
ARD O5 C13 C9 .
ARD C9 O5 C8 .
ARD O6 C9 HO6 .
ARD HO6 O6 . .
ARD C8 C9 C7 .
ARD O4 C8 . .
ARD C7 C8 N1 .
ARD O3 C7 . .
ARD N1 C7 C6 .
ARD C2 N1 C1 .
ARD H2 C2 . .
ARD C1 C2 O2 .
ARD O2 C1 . .
ARD C6 N1 C5 .
ARD H61 C6 . .
ARD H62 C6 . .
ARD C5 C6 C4 .
ARD H51 C5 . .
ARD H52 C5 . .
ARD C4 C5 C3 .
ARD H41 C4 . .
ARD H42 C4 . .
ARD C3 C4 H31 .
ARD H32 C3 . .
ARD H31 C3 . END
ARD O1 C1 . ADD
ARD C2 C3 . ADD
ARD C9 C10 . ADD
ARD C49 C54 . ADD
ARD C36 C37 . 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
ARD O1 C1 deloc 1.454 0.020
ARD O1 C33 single 1.426 0.020
ARD O2 C1 deloc 1.220 0.020
ARD C1 C2 single 1.500 0.020
ARD C2 C3 single 1.524 0.020
ARD C2 N1 single 1.455 0.020
ARD H2 C2 single 1.099 0.020
ARD C3 C4 single 1.524 0.020
ARD H31 C3 single 1.092 0.020
ARD H32 C3 single 1.092 0.020
ARD C4 C5 single 1.524 0.020
ARD H41 C4 single 1.092 0.020
ARD H42 C4 single 1.092 0.020
ARD C5 C6 single 1.524 0.020
ARD H51 C5 single 1.092 0.020
ARD H52 C5 single 1.092 0.020
ARD C6 N1 single 1.455 0.020
ARD H61 C6 single 1.092 0.020
ARD H62 C6 single 1.092 0.020
ARD N1 C7 single 1.330 0.020
ARD O3 C7 double 1.220 0.020
ARD C7 C8 single 1.460 0.020
ARD O4 C8 double 1.220 0.020
ARD C8 C9 single 1.507 0.020
ARD C9 C10 single 1.524 0.020
ARD C9 O5 single 1.426 0.020
ARD O6 C9 single 1.432 0.020
ARD C10 C11 single 1.524 0.020
ARD C42 C10 single 1.524 0.020
ARD H10 C10 single 1.099 0.020
ARD C11 C12 single 1.524 0.020
ARD H111 C11 single 1.092 0.020
ARD H112 C11 single 1.092 0.020
ARD C12 C13 single 1.524 0.020
ARD H121 C12 single 1.092 0.020
ARD H122 C12 single 1.092 0.020
ARD O5 C13 single 1.426 0.020
ARD C13 C14 single 1.524 0.020
ARD H13 C13 single 1.099 0.020
ARD HO6 O6 single 0.967 0.020
ARD H421 C42 single 1.059 0.020
ARD H422 C42 single 1.059 0.020
ARD H423 C42 single 1.059 0.020
ARD C14 C15 single 1.524 0.020
ARD H141 C14 single 1.092 0.020
ARD H142 C14 single 1.092 0.020
ARD C49 C15 single 1.480 0.020
ARD C15 C16 single 1.500 0.020
ARD H15 C15 single 1.099 0.020
ARD C49 C54 double 1.387 0.020
ARD S1 C49 single 1.745 0.020
ARD C43 C16 single 1.500 0.020
ARD C16 C17 double 1.340 0.020
ARD H431 C43 single 1.059 0.020
ARD H432 C43 single 1.059 0.020
ARD H433 C43 single 1.059 0.020
ARD C17 C18 single 1.460 0.020
ARD H17 C17 single 1.077 0.020
ARD C18 C19 double 1.330 0.020
ARD H18 C18 single 1.077 0.020
ARD C19 C20 single 1.460 0.020
ARD H19 C19 single 1.077 0.020
ARD C20 C21 double 1.330 0.020
ARD H20 C20 single 1.077 0.020
ARD C21 C22 single 1.510 0.020
ARD H21 C21 single 1.077 0.020
ARD C44 C22 single 1.524 0.020
ARD C22 C23 single 1.524 0.020
ARD H22 C22 single 1.099 0.020
ARD H441 C44 single 1.059 0.020
ARD H442 C44 single 1.059 0.020
ARD H443 C44 single 1.059 0.020
ARD C23 C24 single 1.524 0.020
ARD H231 C23 single 1.092 0.020
ARD H232 C23 single 1.092 0.020
ARD C45 C24 single 1.524 0.020
ARD C24 C25 single 1.500 0.020
ARD H24 C24 single 1.099 0.020
ARD H451 C45 single 1.059 0.020
ARD H452 C45 single 1.059 0.020
ARD H453 C45 single 1.059 0.020
ARD O8 C25 double 1.220 0.020
ARD C25 C26 single 1.500 0.020
ARD O9 C26 single 1.426 0.020
ARD C26 C27 single 1.524 0.020
ARD H26 C26 single 1.099 0.020
ARD C50 O9 single 1.426 0.020
ARD H501 C50 single 1.059 0.020
ARD H502 C50 single 1.059 0.020
ARD H503 C50 single 1.059 0.020
ARD O10 C27 single 1.432 0.020
ARD C27 C28 single 1.500 0.020
ARD H27 C27 single 1.099 0.020
ARD HO1 O10 single 0.967 0.020
ARD C46 C28 single 1.500 0.020
ARD C28 C29 double 1.340 0.020
ARD H461 C46 single 1.059 0.020
ARD H462 C46 single 1.059 0.020
ARD H463 C46 single 1.059 0.020
ARD C29 C30 single 1.510 0.020
ARD H29 C29 single 1.077 0.020
ARD C47 C30 single 1.524 0.020
ARD C30 C31 single 1.500 0.020
ARD H30 C30 single 1.099 0.020
ARD H471 C47 single 1.059 0.020
ARD H472 C47 single 1.059 0.020
ARD H473 C47 single 1.059 0.020
ARD C31 O11 double 1.220 0.020
ARD C32 C31 single 1.510 0.020
ARD C33 C32 single 1.524 0.020
ARD H321 C32 single 1.092 0.020
ARD H322 C32 single 1.092 0.020
ARD C34 C33 single 1.524 0.020
ARD H33 C33 single 1.099 0.020
ARD C48 C34 single 1.524 0.020
ARD C35 C34 single 1.524 0.020
ARD H34 C34 single 1.099 0.020
ARD H481 C48 single 1.059 0.020
ARD H482 C48 single 1.059 0.020
ARD H483 C48 single 1.059 0.020
ARD C36 C35 single 1.524 0.020
ARD H351 C35 single 1.092 0.020
ARD H352 C35 single 1.092 0.020
ARD C36 C37 single 1.524 0.020
ARD C41 C36 single 1.524 0.020
ARD H36 C36 single 1.099 0.020
ARD C37 C38 single 1.524 0.020
ARD H371 C37 single 1.092 0.020
ARD H372 C37 single 1.092 0.020
ARD O12 C38 single 1.426 0.020
ARD C38 C39 single 1.524 0.020
ARD H38 C38 single 1.099 0.020
ARD C51 O12 single 1.426 0.020
ARD H511 C51 single 1.059 0.020
ARD H512 C51 single 1.059 0.020
ARD H513 C51 single 1.059 0.020
ARD O13 C39 single 1.432 0.020
ARD C39 C40 single 1.524 0.020
ARD H39 C39 single 1.099 0.020
ARD "HO'" O13 single 0.967 0.020
ARD C40 C41 single 1.524 0.020
ARD H401 C40 single 1.092 0.020
ARD H402 C40 single 1.092 0.020
ARD H411 C41 single 1.092 0.020
ARD H412 C41 single 1.092 0.020
ARD C53 C52 double 1.387 0.020
ARD C55 C52 single 1.506 0.020
ARD C52 S1 single 1.745 0.020
ARD C54 C53 single 1.380 0.020
ARD H53 C53 single 1.083 0.020
ARD H54 C54 single 1.083 0.020
ARD H551 C55 single 1.059 0.020
ARD H552 C55 single 1.059 0.020
ARD H553 C55 single 1.059 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
ARD O11 C31 C32 120.500 3.000
ARD O11 C31 C30 120.500 3.000
ARD C32 C31 C30 120.000 3.000
ARD C31 C32 H321 109.470 3.000
ARD C31 C32 H322 109.470 3.000
ARD C31 C32 C33 109.470 3.000
ARD H321 C32 H322 107.900 3.000
ARD H321 C32 C33 109.470 3.000
ARD H322 C32 C33 109.470 3.000
ARD C32 C33 H33 108.340 3.000
ARD C32 C33 C34 111.000 3.000
ARD C32 C33 O1 109.470 3.000
ARD H33 C33 C34 108.340 3.000
ARD H33 C33 O1 109.470 3.000
ARD C34 C33 O1 109.470 3.000
ARD C33 C34 H34 108.340 3.000
ARD C33 C34 C35 111.000 3.000
ARD C33 C34 C48 111.000 3.000
ARD H34 C34 C35 108.340 3.000
ARD H34 C34 C48 108.340 3.000
ARD C35 C34 C48 111.000 3.000
ARD C34 C35 H351 109.470 3.000
ARD C34 C35 H352 109.470 3.000
ARD C34 C35 C36 111.000 3.000
ARD H351 C35 H352 107.900 3.000
ARD H351 C35 C36 109.470 3.000
ARD H352 C35 C36 109.470 3.000
ARD C35 C36 H36 108.340 3.000
ARD C35 C36 C41 109.470 3.000
ARD C35 C36 C37 109.470 3.000
ARD H36 C36 C41 108.340 3.000
ARD H36 C36 C37 108.340 3.000
ARD C41 C36 C37 109.470 3.000
ARD C36 C41 H411 109.470 3.000
ARD C36 C41 H412 109.470 3.000
ARD C36 C41 C40 111.000 3.000
ARD H411 C41 H412 107.900 3.000
ARD H411 C41 C40 109.470 3.000
ARD H412 C41 C40 109.470 3.000
ARD C41 C40 H401 109.470 3.000
ARD C41 C40 H402 109.470 3.000
ARD C41 C40 C39 111.000 3.000
ARD H401 C40 H402 107.900 3.000
ARD H401 C40 C39 109.470 3.000
ARD H402 C40 C39 109.470 3.000
ARD C40 C39 H39 108.340 3.000
ARD C40 C39 O13 109.470 3.000
ARD C40 C39 C38 111.000 3.000
ARD H39 C39 O13 109.470 3.000
ARD H39 C39 C38 108.340 3.000
ARD O13 C39 C38 109.470 3.000
ARD C39 O13 "HO'" 109.470 3.000
ARD C39 C38 H38 108.340 3.000
ARD C39 C38 O12 109.470 3.000
ARD C39 C38 C37 111.000 3.000
ARD H38 C38 O12 109.470 3.000
ARD H38 C38 C37 108.340 3.000
ARD O12 C38 C37 109.470 3.000
ARD C38 O12 C51 111.800 3.000
ARD O12 C51 H513 109.470 3.000
ARD O12 C51 H512 109.470 3.000
ARD O12 C51 H511 109.470 3.000
ARD H513 C51 H512 109.470 3.000
ARD H513 C51 H511 109.470 3.000
ARD H512 C51 H511 109.470 3.000
ARD C38 C37 H372 109.470 3.000
ARD C38 C37 H371 109.470 3.000
ARD C38 C37 C36 111.000 3.000
ARD H372 C37 H371 107.900 3.000
ARD H372 C37 C36 109.470 3.000
ARD H371 C37 C36 109.470 3.000
ARD C34 C48 H483 109.470 3.000
ARD C34 C48 H482 109.470 3.000
ARD C34 C48 H481 109.470 3.000
ARD H483 C48 H482 109.470 3.000
ARD H483 C48 H481 109.470 3.000
ARD H482 C48 H481 109.470 3.000
ARD C33 O1 C1 111.800 3.000
ARD C31 C30 H30 108.810 3.000
ARD C31 C30 C47 109.470 3.000
ARD C31 C30 C29 109.470 3.000
ARD H30 C30 C47 108.340 3.000
ARD H30 C30 C29 108.810 3.000
ARD C47 C30 C29 109.470 3.000
ARD C30 C47 H473 109.470 3.000
ARD C30 C47 H472 109.470 3.000
ARD C30 C47 H471 109.470 3.000
ARD H473 C47 H472 109.470 3.000
ARD H473 C47 H471 109.470 3.000
ARD H472 C47 H471 109.470 3.000
ARD C30 C29 H29 120.000 3.000
ARD C30 C29 C28 120.500 3.000
ARD H29 C29 C28 120.000 3.000
ARD C29 C28 C46 120.000 3.000
ARD C29 C28 C27 120.000 3.000
ARD C46 C28 C27 120.000 3.000
ARD C28 C46 H463 109.470 3.000
ARD C28 C46 H462 109.470 3.000
ARD C28 C46 H461 109.470 3.000
ARD H463 C46 H462 109.470 3.000
ARD H463 C46 H461 109.470 3.000
ARD H462 C46 H461 109.470 3.000
ARD C28 C27 H27 108.810 3.000
ARD C28 C27 O10 109.470 3.000
ARD C28 C27 C26 109.470 3.000
ARD H27 C27 O10 109.470 3.000
ARD H27 C27 C26 108.340 3.000
ARD O10 C27 C26 109.470 3.000
ARD C27 O10 HO1 109.470 3.000
ARD C27 C26 H26 108.340 3.000
ARD C27 C26 O9 109.470 3.000
ARD C27 C26 C25 109.470 3.000
ARD H26 C26 O9 109.470 3.000
ARD H26 C26 C25 108.810 3.000
ARD O9 C26 C25 109.470 3.000
ARD C26 O9 C50 111.800 3.000
ARD O9 C50 H503 109.470 3.000
ARD O9 C50 H502 109.470 3.000
ARD O9 C50 H501 109.470 3.000
ARD H503 C50 H502 109.470 3.000
ARD H503 C50 H501 109.470 3.000
ARD H502 C50 H501 109.470 3.000
ARD C26 C25 O8 120.500 3.000
ARD C26 C25 C24 120.000 3.000
ARD O8 C25 C24 120.500 3.000
ARD C25 C24 H24 108.810 3.000
ARD C25 C24 C45 109.470 3.000
ARD C25 C24 C23 109.470 3.000
ARD H24 C24 C45 108.340 3.000
ARD H24 C24 C23 108.340 3.000
ARD C45 C24 C23 111.000 3.000
ARD C24 C45 H453 109.470 3.000
ARD C24 C45 H452 109.470 3.000
ARD C24 C45 H451 109.470 3.000
ARD H453 C45 H452 109.470 3.000
ARD H453 C45 H451 109.470 3.000
ARD H452 C45 H451 109.470 3.000
ARD C24 C23 H231 109.470 3.000
ARD C24 C23 H232 109.470 3.000
ARD C24 C23 C22 111.000 3.000
ARD H231 C23 H232 107.900 3.000
ARD H231 C23 C22 109.470 3.000
ARD H232 C23 C22 109.470 3.000
ARD C23 C22 H22 108.340 3.000
ARD C23 C22 C44 111.000 3.000
ARD C23 C22 C21 109.470 3.000
ARD H22 C22 C44 108.340 3.000
ARD H22 C22 C21 108.810 3.000
ARD C44 C22 C21 109.470 3.000
ARD C22 C44 H443 109.470 3.000
ARD C22 C44 H442 109.470 3.000
ARD C22 C44 H441 109.470 3.000
ARD H443 C44 H442 109.470 3.000
ARD H443 C44 H441 109.470 3.000
ARD H442 C44 H441 109.470 3.000
ARD C22 C21 H21 120.000 3.000
ARD C22 C21 C20 120.000 3.000
ARD H21 C21 C20 120.000 3.000
ARD C21 C20 H20 120.000 3.000
ARD C21 C20 C19 120.000 3.000
ARD H20 C20 C19 120.000 3.000
ARD C20 C19 H19 120.000 3.000
ARD C20 C19 C18 120.000 3.000
ARD H19 C19 C18 120.000 3.000
ARD C19 C18 H18 120.000 3.000
ARD C19 C18 C17 120.000 3.000
ARD H18 C18 C17 120.000 3.000
ARD C18 C17 H17 120.000 3.000
ARD C18 C17 C16 120.000 3.000
ARD H17 C17 C16 120.000 3.000
ARD C17 C16 C43 120.000 3.000
ARD C17 C16 C15 120.000 3.000
ARD C43 C16 C15 120.000 3.000
ARD C16 C43 H433 109.470 3.000
ARD C16 C43 H432 109.470 3.000
ARD C16 C43 H431 109.470 3.000
ARD H433 C43 H432 109.470 3.000
ARD H433 C43 H431 109.470 3.000
ARD H432 C43 H431 109.470 3.000
ARD C16 C15 H15 108.810 3.000
ARD C16 C15 C49 109.500 3.000
ARD C16 C15 C14 109.470 3.000
ARD H15 C15 C49 109.470 3.000
ARD H15 C15 C14 108.340 3.000
ARD C49 C15 C14 109.470 3.000
ARD C15 C49 S1 108.000 3.000
ARD C15 C49 C54 108.000 3.000
ARD S1 C49 C54 108.000 3.000
ARD C49 S1 C52 98.093 3.000
ARD S1 C52 C55 108.000 3.000
ARD S1 C52 C53 108.000 3.000
ARD C55 C52 C53 108.000 3.000
ARD C52 C55 H553 109.470 3.000
ARD C52 C55 H552 109.470 3.000
ARD C52 C55 H551 109.470 3.000
ARD H553 C55 H552 109.470 3.000
ARD H553 C55 H551 109.470 3.000
ARD H552 C55 H551 109.470 3.000
ARD C52 C53 H53 126.000 3.000
ARD C52 C53 C54 108.000 3.000
ARD H53 C53 C54 126.000 3.000
ARD C53 C54 H54 126.000 3.000
ARD C53 C54 C49 108.000 3.000
ARD H54 C54 C49 126.000 3.000
ARD C15 C14 H141 109.470 3.000
ARD C15 C14 H142 109.470 3.000
ARD C15 C14 C13 111.000 3.000
ARD H141 C14 H142 107.900 3.000
ARD H141 C14 C13 109.470 3.000
ARD H142 C14 C13 109.470 3.000
ARD C14 C13 H13 108.340 3.000
ARD C14 C13 C12 109.470 3.000
ARD C14 C13 O5 109.470 3.000
ARD H13 C13 C12 108.340 3.000
ARD H13 C13 O5 109.470 3.000
ARD C12 C13 O5 109.470 3.000
ARD C13 C12 H121 109.470 3.000
ARD C13 C12 H122 109.470 3.000
ARD C13 C12 C11 111.000 3.000
ARD H121 C12 H122 107.900 3.000
ARD H121 C12 C11 109.470 3.000
ARD H122 C12 C11 109.470 3.000
ARD C12 C11 H111 109.470 3.000
ARD C12 C11 H112 109.470 3.000
ARD C12 C11 C10 111.000 3.000
ARD H111 C11 H112 107.900 3.000
ARD H111 C11 C10 109.470 3.000
ARD H112 C11 C10 109.470 3.000
ARD C11 C10 H10 108.340 3.000
ARD C11 C10 C42 111.000 3.000
ARD C11 C10 C9 111.000 3.000
ARD H10 C10 C42 108.340 3.000
ARD H10 C10 C9 108.340 3.000
ARD C42 C10 C9 111.000 3.000
ARD C10 C42 H423 109.470 3.000
ARD C10 C42 H422 109.470 3.000
ARD C10 C42 H421 109.470 3.000
ARD H423 C42 H422 109.470 3.000
ARD H423 C42 H421 109.470 3.000
ARD H422 C42 H421 109.470 3.000
ARD C13 O5 C9 111.800 3.000
ARD O5 C9 O6 109.470 3.000
ARD O5 C9 C8 109.470 3.000
ARD O5 C9 C10 109.470 3.000
ARD O6 C9 C8 109.470 3.000
ARD O6 C9 C10 109.470 3.000
ARD C8 C9 C10 109.470 3.000
ARD C9 O6 HO6 109.470 3.000
ARD C9 C8 O4 120.500 3.000
ARD C9 C8 C7 120.000 3.000
ARD O4 C8 C7 120.500 3.000
ARD C8 C7 O3 120.500 3.000
ARD C8 C7 N1 116.500 3.000
ARD O3 C7 N1 123.000 3.000
ARD C7 N1 C2 121.000 3.000
ARD C7 N1 C6 127.000 3.000
ARD C2 N1 C6 112.000 3.000
ARD N1 C2 H2 109.470 3.000
ARD N1 C2 C1 111.600 3.000
ARD N1 C2 C3 105.000 3.000
ARD H2 C2 C1 108.810 3.000
ARD H2 C2 C3 108.340 3.000
ARD C1 C2 C3 109.470 3.000
ARD C2 C1 O2 120.500 3.000
ARD C2 C1 O1 120.000 3.000
ARD O2 C1 O1 119.000 3.000
ARD N1 C6 H61 109.470 3.000
ARD N1 C6 H62 109.470 3.000
ARD N1 C6 C5 105.000 3.000
ARD H61 C6 H62 107.900 3.000
ARD H61 C6 C5 109.470 3.000
ARD H62 C6 C5 109.470 3.000
ARD C6 C5 H51 109.470 3.000
ARD C6 C5 H52 109.470 3.000
ARD C6 C5 C4 111.000 3.000
ARD H51 C5 H52 107.900 3.000
ARD H51 C5 C4 109.470 3.000
ARD H52 C5 C4 109.470 3.000
ARD C5 C4 H41 109.470 3.000
ARD C5 C4 H42 109.470 3.000
ARD C5 C4 C3 111.000 3.000
ARD H41 C4 H42 107.900 3.000
ARD H41 C4 C3 109.470 3.000
ARD H42 C4 C3 109.470 3.000
ARD C4 C3 H32 109.470 3.000
ARD C4 C3 H31 109.470 3.000
ARD C4 C3 C2 111.000 3.000
ARD H32 C3 H31 107.900 3.000
ARD H32 C3 C2 109.470 3.000
ARD H31 C3 C2 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
ARD var_1 O11 C31 C32 C33 11.128 20.000 3
ARD var_2 C31 C32 C33 O1 -159.304 20.000 3
ARD var_3 C32 C33 C34 C48 -60.166 20.000 3
ARD var_4 C33 C34 C35 C36 -174.335 20.000 3
ARD var_5 C34 C35 C36 C41 -174.239 20.000 3
ARD var_6 C35 C36 C37 C38 180.000 20.000 3
ARD var_7 C35 C36 C41 C40 180.000 20.000 3
ARD var_8 C36 C41 C40 C39 60.000 20.000 3
ARD var_9 C41 C40 C39 C38 -60.000 20.000 3
ARD var_10 C40 C39 O13 "HO'" -59.972 20.000 1
ARD var_11 C40 C39 C38 C37 60.000 20.000 3
ARD var_12 C39 C38 O12 C51 90.024 20.000 1
ARD var_13 C38 O12 C51 H511 179.954 20.000 1
ARD var_14 C39 C38 C37 C36 -60.000 20.000 3
ARD var_15 C33 C34 C48 H481 -54.696 20.000 3
ARD var_16 C32 C33 O1 C1 146.024 20.000 1
ARD var_17 C33 O1 C1 C2 173.430 20.000 1
ARD var_18 O11 C31 C30 C29 37.998 20.000 3
ARD var_19 C31 C30 C47 H471 179.991 20.000 3
ARD var_20 C31 C30 C29 C28 -95.397 20.000 1
ARD CONST_1 C30 C29 C28 C27 179.095 0.000 0
ARD var_21 C29 C28 C46 H461 0.044 20.000 1
ARD var_22 C29 C28 C27 C26 -109.233 20.000 3
ARD var_23 C28 C27 O10 HO1 -60.089 20.000 1
ARD var_24 C28 C27 C26 C25 160.595 20.000 3
ARD var_25 C27 C26 O9 C50 -150.013 20.000 1
ARD var_26 C26 O9 C50 H501 179.986 20.000 1
ARD var_27 C27 C26 C25 C24 -176.894 20.000 3
ARD var_28 C26 C25 C24 C23 177.215 20.000 3
ARD var_29 C25 C24 C45 H451 60.008 20.000 3
ARD var_30 C25 C24 C23 C22 -156.670 20.000 3
ARD var_31 C24 C23 C22 C21 74.357 20.000 3
ARD var_32 C23 C22 C44 H441 -179.989 20.000 3
ARD var_33 C23 C22 C21 C20 -141.587 20.000 1
ARD CONST_2 C22 C21 C20 C19 179.135 0.000 0
ARD var_34 C21 C20 C19 C18 -176.060 20.000 1
ARD CONST_3 C20 C19 C18 C17 176.492 0.000 0
ARD var_35 C19 C18 C17 C16 -169.995 20.000 1
ARD CONST_4 C18 C17 C16 C15 175.996 0.000 0
ARD var_36 C17 C16 C43 H431 -64.098 20.000 1
ARD var_37 C17 C16 C15 C14 -132.347 20.000 3
ARD var_38 C16 C15 C49 S1 -59.972 20.000 1
ARD CONST_5 C15 C49 C54 C53 180.000 0.000 0
ARD CONST_6 C15 C49 S1 C52 180.000 0.000 0
ARD CONST_7 C49 S1 C52 C53 0.000 0.000 0
ARD var_39 S1 C52 C55 H551 0.019 20.000 1
ARD CONST_8 S1 C52 C53 C54 0.000 0.000 0
ARD CONST_9 C52 C53 C54 C49 0.000 0.000 0
ARD var_40 C16 C15 C14 C13 156.588 20.000 3
ARD var_41 C15 C14 C13 O5 -75.514 20.000 3
ARD var_42 C14 C13 C12 C11 150.000 20.000 3
ARD var_43 C13 C12 C11 C10 60.000 20.000 3
ARD var_44 C12 C11 C10 C42 180.000 20.000 3
ARD var_45 C11 C10 C42 H421 -59.995 20.000 3
ARD var_46 C14 C13 O5 C9 -150.000 20.000 1
ARD var_47 C13 O5 C9 C8 180.000 20.000 1
ARD var_48 O5 C9 C10 C11 60.000 20.000 1
ARD var_49 O5 C9 O6 HO6 59.289 20.000 1
ARD var_50 O5 C9 C8 C7 -84.725 20.000 1
ARD var_51 C9 C8 C7 N1 -158.353 20.000 1
ARD CONST_10 C8 C7 N1 C6 0.000 0.000 0
ARD var_52 C7 N1 C2 C1 0.000 20.000 3
ARD var_53 N1 C2 C3 C4 -60.000 20.000 3
ARD var_54 N1 C2 C1 O2 -15.158 20.000 3
ARD var_55 C7 N1 C6 C5 120.000 20.000 1
ARD var_56 N1 C6 C5 C4 60.000 20.000 3
ARD var_57 C6 C5 C4 C3 -60.000 20.000 3
ARD var_58 C5 C4 C3 C2 60.000 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
ARD chir_01 C2 C1 C3 N1 positiv
ARD chir_02 C9 C8 C10 O5 negativ
ARD chir_03 C10 C9 C11 C42 negativ
ARD chir_04 C13 C12 O5 C14 positiv
ARD chir_05 C15 C14 C49 C16 negativ
ARD chir_06 C22 C21 C44 C23 negativ
ARD chir_07 C24 C23 C45 C25 negativ
ARD chir_08 C26 C25 O9 C27 positiv
ARD chir_09 C27 C26 O10 C28 positiv
ARD chir_10 C30 C29 C47 C31 negativ
ARD chir_11 C33 O1 C32 C34 negativ
ARD chir_12 C34 C33 C48 C35 positiv
ARD chir_13 C36 C35 C37 C41 negativ
ARD chir_14 C38 C37 O12 C39 negativ
ARD chir_15 C39 C38 O13 C40 positiv
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
ARD plan-1 C1 0.020
ARD plan-1 O1 0.020
ARD plan-1 O2 0.020
ARD plan-1 C2 0.020
ARD plan-2 N1 0.020
ARD plan-2 C2 0.020
ARD plan-2 C6 0.020
ARD plan-2 C7 0.020
ARD plan-3 C7 0.020
ARD plan-3 N1 0.020
ARD plan-3 O3 0.020
ARD plan-3 C8 0.020
ARD plan-4 C8 0.020
ARD plan-4 C7 0.020
ARD plan-4 O4 0.020
ARD plan-4 C9 0.020
ARD plan-5 C49 0.020
ARD plan-5 C15 0.020
ARD plan-5 C54 0.020
ARD plan-5 S1 0.020
ARD plan-5 C52 0.020
ARD plan-5 C53 0.020
ARD plan-5 C55 0.020
ARD plan-5 H53 0.020
ARD plan-5 H54 0.020
ARD plan-6 C16 0.020
ARD plan-6 C15 0.020
ARD plan-6 C43 0.020
ARD plan-6 C17 0.020
ARD plan-6 C18 0.020
ARD plan-6 H17 0.020
ARD plan-6 H18 0.020
ARD plan-7 C18 0.020
ARD plan-7 C17 0.020
ARD plan-7 C19 0.020
ARD plan-7 H18 0.020
ARD plan-7 C20 0.020
ARD plan-7 H19 0.020
ARD plan-7 H17 0.020
ARD plan-7 H20 0.020
ARD plan-8 C20 0.020
ARD plan-8 C19 0.020
ARD plan-8 C21 0.020
ARD plan-8 H20 0.020
ARD plan-8 C22 0.020
ARD plan-8 H21 0.020
ARD plan-8 H19 0.020
ARD plan-9 C25 0.020
ARD plan-9 C24 0.020
ARD plan-9 O8 0.020
ARD plan-9 C26 0.020
ARD plan-10 C28 0.020
ARD plan-10 C27 0.020
ARD plan-10 C46 0.020
ARD plan-10 C29 0.020
ARD plan-10 C30 0.020
ARD plan-10 H29 0.020
ARD plan-11 C31 0.020
ARD plan-11 C30 0.020
ARD plan-11 O11 0.020
ARD plan-11 C32 0.020
# ------------------------------------------------------
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