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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
SPX SPX 'SPHINXOLIDE B ' non-polymer 153 68 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPX
#
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
SPX O37 O O 0.000 0.000 0.000 0.000
SPX C37 C C1 0.000 -0.404 -0.624 0.959
SPX H37 H H 0.000 0.247 -0.802 1.799
SPX N36 N N 0.000 -1.667 -1.095 0.973
SPX C47 C CH3 0.000 -2.551 -0.854 -0.170
SPX H473 H H 0.000 -2.860 -1.780 -0.582
SPX H472 H H 0.000 -3.403 -0.309 0.148
SPX H471 H H 0.000 -2.034 -0.297 -0.909
SPX C36 C C1 0.000 -2.130 -1.810 2.074
SPX H36 H H 0.000 -1.480 -1.987 2.914
SPX C35 C C1 0.000 -3.365 -2.272 2.087
SPX H35 H H 0.000 -4.015 -2.095 1.247
SPX C34 C CH2 0.000 -3.868 -3.047 3.279
SPX H341 H H 0.000 -3.111 -3.034 4.066
SPX H342 H H 0.000 -4.066 -4.079 2.983
SPX C33 C CH1 0.000 -5.157 -2.406 3.797
SPX H33 H H 0.000 -5.497 -2.941 4.695
SPX O33 O O2 0.000 -4.911 -1.037 4.123
SPX C53 C CH3 0.000 -4.617 -0.992 5.521
SPX H533 H H 0.000 -5.472 -1.284 6.072
SPX H532 H H 0.000 -3.816 -1.652 5.736
SPX H531 H H 0.000 -4.342 -0.005 5.793
SPX C32 C CH1 0.000 -6.237 -2.487 2.716
SPX H32 H H 0.000 -5.897 -1.952 1.818
SPX C46 C CH3 0.000 -6.500 -3.953 2.368
SPX H463 H H 0.000 -7.248 -4.011 1.619
SPX H462 H H 0.000 -5.608 -4.398 2.009
SPX H461 H H 0.000 -6.828 -4.470 3.233
SPX C31 C C 0.000 -7.506 -1.856 3.227
SPX O31 O O 0.000 -7.718 -1.802 4.415
SPX C30 C CH2 0.000 -8.512 -1.294 2.255
SPX H301 H H 0.000 -8.925 -2.105 1.651
SPX H302 H H 0.000 -8.021 -0.569 1.603
SPX C29 C CH2 0.000 -9.639 -0.606 3.029
SPX H291 H H 0.000 -9.215 0.144 3.699
SPX H292 H H 0.000 -10.184 -1.350 3.615
SPX C28 C CH1 0.000 -10.596 0.069 2.044
SPX H28 H H 0.000 -10.952 -0.671 1.314
SPX C45 C CH3 0.000 -9.862 1.196 1.312
SPX H453 H H 0.000 -10.366 1.416 0.406
SPX H452 H H 0.000 -9.842 2.061 1.923
SPX H451 H H 0.000 -8.870 0.892 1.098
SPX C27 C CH1 0.000 -11.788 0.649 2.807
SPX H27 H H 0.000 -11.451 1.487 3.432
SPX O27 O O2 0.000 -12.360 -0.364 3.637
SPX C52 C CH3 0.000 -12.245 0.095 4.987
SPX H523 H H 0.000 -11.883 -0.690 5.599
SPX H522 H H 0.000 -11.572 0.912 5.027
SPX H521 H H 0.000 -13.195 0.404 5.338
SPX C26 C CH1 0.000 -12.839 1.144 1.811
SPX H26 H H 0.000 -13.281 0.285 1.288
SPX C44 C CH3 0.000 -12.177 2.076 0.794
SPX H443 H H 0.000 -11.697 1.500 0.046
SPX H442 H H 0.000 -12.914 2.691 0.345
SPX H441 H H 0.000 -11.462 2.684 1.284
SPX C25 C CH1 0.000 -13.935 1.903 2.562
SPX H25 H H 0.000 -14.759 2.115 1.866
SPX O25 O O2 -0.500 -14.427 1.025 3.620
SPX C1 C C 0.000 -14.833 -0.054 3.136
SPX O1 O O -0.500 -15.800 -0.047 2.342
SPX C2 C C1 0.000 -14.216 -1.283 3.473
SPX H2 H H 0.000 -13.432 -1.310 4.211
SPX C3 C C1 0.000 -14.615 -2.425 2.865
SPX H3 H H 0.000 -14.139 -3.360 3.106
SPX C4 C C1 0.000 -15.694 -2.387 1.879
SPX H4 H H 0.000 -16.289 -1.495 1.771
SPX C5 C C 0.000 -15.948 -3.449 1.111
SPX C38 C CH3 0.000 -15.107 -4.692 1.246
SPX H383 H H 0.000 -14.763 -4.780 2.245
SPX H382 H H 0.000 -15.689 -5.542 0.999
SPX H381 H H 0.000 -14.277 -4.631 0.592
SPX C6 C CH2 0.000 -17.066 -3.403 0.105
SPX H61 H H 0.000 -17.600 -2.455 0.202
SPX H62 H H 0.000 -17.755 -4.229 0.293
SPX C7 C CH1 0.000 -16.493 -3.526 -1.312
SPX H7 H H 0.000 -16.308 -2.523 -1.722
SPX O7 O O2 0.000 -15.265 -4.256 -1.269
SPX C48 C CH3 0.000 -14.211 -3.292 -1.230
SPX H483 H H 0.000 -14.372 -2.625 -0.423
SPX H482 H H 0.000 -13.284 -3.786 -1.099
SPX H481 H H 0.000 -14.196 -2.748 -2.139
SPX C8 C CH2 0.000 -17.496 -4.263 -2.200
SPX H81 H H 0.000 -18.508 -4.069 -1.838
SPX H82 H H 0.000 -17.294 -5.335 -2.157
SPX C9 C C 0.000 -17.368 -3.781 -3.625
SPX C39 C C1 0.000 -16.943 -4.636 -4.545
SPX H39 H H 0.000 -16.697 -5.647 -4.269
SPX C24 C CH1 0.000 -13.371 3.228 3.073
SPX H24 H H 0.000 -14.163 3.790 3.587
SPX C43 C CH3 0.000 -12.227 2.952 4.051
SPX H433 H H 0.000 -12.188 3.723 4.777
SPX H432 H H 0.000 -12.390 2.023 4.533
SPX H431 H H 0.000 -11.309 2.919 3.523
SPX C23 C C1 0.000 -12.853 4.037 1.912
SPX H23 H H 0.000 -11.794 4.089 1.723
SPX C22 C C1 0.000 -13.688 4.678 1.131
SPX H22 H H 0.000 -14.747 4.623 1.317
SPX C21 C CH1 0.000 -13.168 5.491 -0.026
SPX H21 H H 0.000 -12.413 4.908 -0.573
SPX O21 O O2 0.000 -12.575 6.695 0.465
SPX C51 C CH3 0.000 -11.196 6.408 0.704
SPX H513 H H 0.000 -11.115 5.630 1.419
SPX H512 H H 0.000 -10.736 6.104 -0.200
SPX H511 H H 0.000 -10.713 7.276 1.071
SPX C20 C CH2 0.000 -14.325 5.838 -0.966
SPX H201 H H 0.000 -14.520 6.912 -0.921
SPX H202 H H 0.000 -15.219 5.293 -0.658
SPX C19 C CH1 0.000 -13.953 5.445 -2.398
SPX H19 H H 0.000 -13.657 4.387 -2.422
SPX O19 O OH1 0.000 -12.865 6.255 -2.845
SPX H1 H H 0.000 -12.103 6.119 -2.265
SPX C18 C CH1 0.000 -15.158 5.659 -3.317
SPX H18 H H 0.000 -16.085 5.576 -2.733
SPX C42 C CH3 0.000 -15.076 7.048 -3.952
SPX H423 H H 0.000 -15.909 7.196 -4.589
SPX H422 H H 0.000 -15.078 7.786 -3.192
SPX H421 H H 0.000 -14.183 7.128 -4.517
SPX C17 C C1 0.000 -15.148 4.608 -4.399
SPX H17 H H 0.000 -14.277 4.480 -5.019
SPX C16 C C1 0.000 -16.201 3.849 -4.585
SPX H16 H H 0.000 -17.071 3.978 -3.964
SPX C15 C CH1 0.000 -16.198 2.799 -5.663
SPX H15 H H 0.000 -16.489 3.254 -6.620
SPX O15 O O2 0.000 -14.888 2.240 -5.781
SPX C50 C CH3 0.000 -14.398 2.607 -7.072
SPX H503 H H 0.000 -14.319 3.661 -7.134
SPX H502 H H 0.000 -13.443 2.173 -7.224
SPX H501 H H 0.000 -15.066 2.259 -7.816
SPX C14 C CH2 0.000 -17.195 1.693 -5.298
SPX H141 H H 0.000 -18.204 2.007 -5.572
SPX H142 H H 0.000 -17.153 1.505 -4.223
SPX C13 C CH1 0.000 -16.833 0.414 -6.056
SPX H13 H H 0.000 -15.846 0.061 -5.726
SPX O13 O O2 0.000 -16.797 0.686 -7.457
SPX C49 C CH3 0.000 -15.859 -0.227 -8.032
SPX H493 H H 0.000 -16.215 -1.218 -7.917
SPX H492 H H 0.000 -15.741 -0.011 -9.062
SPX H491 H H 0.000 -14.925 -0.129 -7.542
SPX C12 C CH1 0.000 -17.878 -0.665 -5.775
SPX H12 H H 0.000 -18.570 -0.313 -4.997
SPX C41 C CH3 0.000 -18.660 -0.965 -7.055
SPX H413 H H 0.000 -19.384 -1.713 -6.861
SPX H412 H H 0.000 -19.144 -0.083 -7.388
SPX H411 H H 0.000 -17.994 -1.305 -7.805
SPX C11 C CH1 0.000 -17.174 -1.938 -5.294
SPX H11 H H 0.000 -16.100 -1.733 -5.184
SPX C10 C CH1 0.000 -17.738 -2.364 -3.944
SPX H10 H H 0.000 -17.340 -1.703 -3.162
SPX O10 O OH1 0.000 -19.163 -2.249 -3.976
SPX H5 H H 0.000 -19.524 -2.493 -3.113
SPX O11 O O2 -0.500 -17.357 -3.112 -6.234
SPX C40 C C 0.000 -16.807 -4.199 -5.950
SPX O40 O O -0.500 -16.183 -4.872 -6.800
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
SPX O37 n/a C37 START
SPX C37 O37 N36 .
SPX H37 C37 . .
SPX N36 C37 C36 .
SPX C47 N36 H471 .
SPX H473 C47 . .
SPX H472 C47 . .
SPX H471 C47 . .
SPX C36 N36 C35 .
SPX H36 C36 . .
SPX C35 C36 C34 .
SPX H35 C35 . .
SPX C34 C35 C33 .
SPX H341 C34 . .
SPX H342 C34 . .
SPX C33 C34 C32 .
SPX H33 C33 . .
SPX O33 C33 C53 .
SPX C53 O33 H531 .
SPX H533 C53 . .
SPX H532 C53 . .
SPX H531 C53 . .
SPX C32 C33 C31 .
SPX H32 C32 . .
SPX C46 C32 H461 .
SPX H463 C46 . .
SPX H462 C46 . .
SPX H461 C46 . .
SPX C31 C32 C30 .
SPX O31 C31 . .
SPX C30 C31 C29 .
SPX H301 C30 . .
SPX H302 C30 . .
SPX C29 C30 C28 .
SPX H291 C29 . .
SPX H292 C29 . .
SPX C28 C29 C27 .
SPX H28 C28 . .
SPX C45 C28 H451 .
SPX H453 C45 . .
SPX H452 C45 . .
SPX H451 C45 . .
SPX C27 C28 C26 .
SPX H27 C27 . .
SPX O27 C27 C52 .
SPX C52 O27 H521 .
SPX H523 C52 . .
SPX H522 C52 . .
SPX H521 C52 . .
SPX C26 C27 C25 .
SPX H26 C26 . .
SPX C44 C26 H441 .
SPX H443 C44 . .
SPX H442 C44 . .
SPX H441 C44 . .
SPX C25 C26 C24 .
SPX H25 C25 . .
SPX O25 C25 C1 .
SPX C1 O25 C2 .
SPX O1 C1 . .
SPX C2 C1 C3 .
SPX H2 C2 . .
SPX C3 C2 C4 .
SPX H3 C3 . .
SPX C4 C3 C5 .
SPX H4 C4 . .
SPX C5 C4 C6 .
SPX C38 C5 H381 .
SPX H383 C38 . .
SPX H382 C38 . .
SPX H381 C38 . .
SPX C6 C5 C7 .
SPX H61 C6 . .
SPX H62 C6 . .
SPX C7 C6 C8 .
SPX H7 C7 . .
SPX O7 C7 C48 .
SPX C48 O7 H481 .
SPX H483 C48 . .
SPX H482 C48 . .
SPX H481 C48 . .
SPX C8 C7 C9 .
SPX H81 C8 . .
SPX H82 C8 . .
SPX C9 C8 C39 .
SPX C39 C9 H39 .
SPX H39 C39 . .
SPX C24 C25 C23 .
SPX H24 C24 . .
SPX C43 C24 H431 .
SPX H433 C43 . .
SPX H432 C43 . .
SPX H431 C43 . .
SPX C23 C24 C22 .
SPX H23 C23 . .
SPX C22 C23 C21 .
SPX H22 C22 . .
SPX C21 C22 C20 .
SPX H21 C21 . .
SPX O21 C21 C51 .
SPX C51 O21 H511 .
SPX H513 C51 . .
SPX H512 C51 . .
SPX H511 C51 . .
SPX C20 C21 C19 .
SPX H201 C20 . .
SPX H202 C20 . .
SPX C19 C20 C18 .
SPX H19 C19 . .
SPX O19 C19 H1 .
SPX H1 O19 . .
SPX C18 C19 C17 .
SPX H18 C18 . .
SPX C42 C18 H421 .
SPX H423 C42 . .
SPX H422 C42 . .
SPX H421 C42 . .
SPX C17 C18 C16 .
SPX H17 C17 . .
SPX C16 C17 C15 .
SPX H16 C16 . .
SPX C15 C16 C14 .
SPX H15 C15 . .
SPX O15 C15 C50 .
SPX C50 O15 H501 .
SPX H503 C50 . .
SPX H502 C50 . .
SPX H501 C50 . .
SPX C14 C15 C13 .
SPX H141 C14 . .
SPX H142 C14 . .
SPX C13 C14 C12 .
SPX H13 C13 . .
SPX O13 C13 C49 .
SPX C49 O13 H491 .
SPX H493 C49 . .
SPX H492 C49 . .
SPX H491 C49 . .
SPX C12 C13 C11 .
SPX H12 C12 . .
SPX C41 C12 H411 .
SPX H413 C41 . .
SPX H412 C41 . .
SPX H411 C41 . .
SPX C11 C12 O11 .
SPX H11 C11 . .
SPX C10 C11 O10 .
SPX H10 C10 . .
SPX O10 C10 H5 .
SPX H5 O10 . .
SPX O11 C11 C40 .
SPX C40 O11 O40 .
SPX O40 C40 . END
SPX C40 C39 . ADD
SPX C9 C10 . 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
SPX O40 C40 deloc 1.220 0.020
SPX C40 C39 single 1.475 0.020
SPX C40 O11 deloc 1.454 0.020
SPX C39 C9 double 1.340 0.020
SPX H39 C39 single 1.077 0.020
SPX C9 C10 single 1.500 0.020
SPX C9 C8 single 1.510 0.020
SPX O10 C10 single 1.432 0.020
SPX C10 C11 single 1.524 0.020
SPX H10 C10 single 1.099 0.020
SPX H5 O10 single 0.967 0.020
SPX C8 C7 single 1.524 0.020
SPX H81 C8 single 1.092 0.020
SPX H82 C8 single 1.092 0.020
SPX O7 C7 single 1.426 0.020
SPX C7 C6 single 1.524 0.020
SPX H7 C7 single 1.099 0.020
SPX C48 O7 single 1.426 0.020
SPX H481 C48 single 1.059 0.020
SPX H482 C48 single 1.059 0.020
SPX H483 C48 single 1.059 0.020
SPX C6 C5 single 1.510 0.020
SPX H61 C6 single 1.092 0.020
SPX H62 C6 single 1.092 0.020
SPX C38 C5 single 1.500 0.020
SPX C5 C4 double 1.340 0.020
SPX H381 C38 single 1.059 0.020
SPX H382 C38 single 1.059 0.020
SPX H383 C38 single 1.059 0.020
SPX C4 C3 single 1.460 0.020
SPX H4 C4 single 1.077 0.020
SPX C3 C2 double 1.330 0.020
SPX H3 C3 single 1.077 0.020
SPX C2 C1 single 1.475 0.020
SPX H2 C2 single 1.077 0.020
SPX O1 C1 deloc 1.220 0.020
SPX C1 O25 deloc 1.454 0.020
SPX O25 C25 single 1.426 0.020
SPX O11 C11 single 1.426 0.020
SPX C11 C12 single 1.524 0.020
SPX H11 C11 single 1.099 0.020
SPX C41 C12 single 1.524 0.020
SPX C12 C13 single 1.524 0.020
SPX H12 C12 single 1.099 0.020
SPX H411 C41 single 1.059 0.020
SPX H412 C41 single 1.059 0.020
SPX H413 C41 single 1.059 0.020
SPX O13 C13 single 1.426 0.020
SPX C13 C14 single 1.524 0.020
SPX H13 C13 single 1.099 0.020
SPX C49 O13 single 1.426 0.020
SPX H491 C49 single 1.059 0.020
SPX H492 C49 single 1.059 0.020
SPX H493 C49 single 1.059 0.020
SPX C14 C15 single 1.524 0.020
SPX H141 C14 single 1.092 0.020
SPX H142 C14 single 1.092 0.020
SPX O15 C15 single 1.426 0.020
SPX C15 C16 single 1.510 0.020
SPX H15 C15 single 1.099 0.020
SPX C50 O15 single 1.426 0.020
SPX H501 C50 single 1.059 0.020
SPX H502 C50 single 1.059 0.020
SPX H503 C50 single 1.059 0.020
SPX C16 C17 double 1.330 0.020
SPX H16 C16 single 1.077 0.020
SPX C17 C18 single 1.510 0.020
SPX H17 C17 single 1.077 0.020
SPX C42 C18 single 1.524 0.020
SPX C18 C19 single 1.524 0.020
SPX H18 C18 single 1.099 0.020
SPX H421 C42 single 1.059 0.020
SPX H422 C42 single 1.059 0.020
SPX H423 C42 single 1.059 0.020
SPX O19 C19 single 1.432 0.020
SPX C19 C20 single 1.524 0.020
SPX H19 C19 single 1.099 0.020
SPX H1 O19 single 0.967 0.020
SPX C20 C21 single 1.524 0.020
SPX H201 C20 single 1.092 0.020
SPX H202 C20 single 1.092 0.020
SPX O21 C21 single 1.426 0.020
SPX C21 C22 single 1.510 0.020
SPX H21 C21 single 1.099 0.020
SPX C51 O21 single 1.426 0.020
SPX H511 C51 single 1.059 0.020
SPX H512 C51 single 1.059 0.020
SPX H513 C51 single 1.059 0.020
SPX C22 C23 double 1.330 0.020
SPX H22 C22 single 1.077 0.020
SPX C23 C24 single 1.510 0.020
SPX H23 C23 single 1.077 0.020
SPX C43 C24 single 1.524 0.020
SPX C24 C25 single 1.524 0.020
SPX H24 C24 single 1.099 0.020
SPX H431 C43 single 1.059 0.020
SPX H432 C43 single 1.059 0.020
SPX H433 C43 single 1.059 0.020
SPX C25 C26 single 1.524 0.020
SPX H25 C25 single 1.099 0.020
SPX C44 C26 single 1.524 0.020
SPX C26 C27 single 1.524 0.020
SPX H26 C26 single 1.099 0.020
SPX H441 C44 single 1.059 0.020
SPX H442 C44 single 1.059 0.020
SPX H443 C44 single 1.059 0.020
SPX O27 C27 single 1.426 0.020
SPX C27 C28 single 1.524 0.020
SPX H27 C27 single 1.099 0.020
SPX C52 O27 single 1.426 0.020
SPX H521 C52 single 1.059 0.020
SPX H522 C52 single 1.059 0.020
SPX H523 C52 single 1.059 0.020
SPX C45 C28 single 1.524 0.020
SPX C28 C29 single 1.524 0.020
SPX H28 C28 single 1.099 0.020
SPX H451 C45 single 1.059 0.020
SPX H452 C45 single 1.059 0.020
SPX H453 C45 single 1.059 0.020
SPX C29 C30 single 1.524 0.020
SPX H291 C29 single 1.092 0.020
SPX H292 C29 single 1.092 0.020
SPX C30 C31 single 1.510 0.020
SPX H301 C30 single 1.092 0.020
SPX H302 C30 single 1.092 0.020
SPX O31 C31 double 1.220 0.020
SPX C31 C32 single 1.500 0.020
SPX C46 C32 single 1.524 0.020
SPX C32 C33 single 1.524 0.020
SPX H32 C32 single 1.099 0.020
SPX H461 C46 single 1.059 0.020
SPX H462 C46 single 1.059 0.020
SPX H463 C46 single 1.059 0.020
SPX O33 C33 single 1.426 0.020
SPX C33 C34 single 1.524 0.020
SPX H33 C33 single 1.099 0.020
SPX C53 O33 single 1.426 0.020
SPX H531 C53 single 1.059 0.020
SPX H532 C53 single 1.059 0.020
SPX H533 C53 single 1.059 0.020
SPX C34 C35 single 1.510 0.020
SPX H341 C34 single 1.092 0.020
SPX H342 C34 single 1.092 0.020
SPX C35 C36 double 1.330 0.020
SPX H35 C35 single 1.077 0.020
SPX C36 N36 single 1.260 0.020
SPX H36 C36 single 1.077 0.020
SPX C47 N36 single 1.455 0.020
SPX N36 C37 single 1.260 0.020
SPX H471 C47 single 1.059 0.020
SPX H472 C47 single 1.059 0.020
SPX H473 C47 single 1.059 0.020
SPX C37 O37 double 1.220 0.020
SPX H37 C37 single 1.077 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
SPX O37 C37 H37 123.000 3.000
SPX O37 C37 N36 120.000 3.000
SPX H37 C37 N36 120.000 3.000
SPX C37 N36 C47 120.000 3.000
SPX C37 N36 C36 120.000 3.000
SPX C47 N36 C36 120.000 3.000
SPX N36 C47 H473 109.470 3.000
SPX N36 C47 H472 109.470 3.000
SPX N36 C47 H471 109.470 3.000
SPX H473 C47 H472 109.470 3.000
SPX H473 C47 H471 109.470 3.000
SPX H472 C47 H471 109.470 3.000
SPX N36 C36 H36 120.000 3.000
SPX N36 C36 C35 120.000 3.000
SPX H36 C36 C35 120.000 3.000
SPX C36 C35 H35 120.000 3.000
SPX C36 C35 C34 120.000 3.000
SPX H35 C35 C34 120.000 3.000
SPX C35 C34 H341 109.470 3.000
SPX C35 C34 H342 109.470 3.000
SPX C35 C34 C33 109.470 3.000
SPX H341 C34 H342 107.900 3.000
SPX H341 C34 C33 109.470 3.000
SPX H342 C34 C33 109.470 3.000
SPX C34 C33 H33 108.340 3.000
SPX C34 C33 O33 109.470 3.000
SPX C34 C33 C32 111.000 3.000
SPX H33 C33 O33 109.470 3.000
SPX H33 C33 C32 108.340 3.000
SPX O33 C33 C32 109.470 3.000
SPX C33 O33 C53 111.800 3.000
SPX O33 C53 H533 109.470 3.000
SPX O33 C53 H532 109.470 3.000
SPX O33 C53 H531 109.470 3.000
SPX H533 C53 H532 109.470 3.000
SPX H533 C53 H531 109.470 3.000
SPX H532 C53 H531 109.470 3.000
SPX C33 C32 H32 108.340 3.000
SPX C33 C32 C46 111.000 3.000
SPX C33 C32 C31 109.470 3.000
SPX H32 C32 C46 108.340 3.000
SPX H32 C32 C31 108.810 3.000
SPX C46 C32 C31 109.470 3.000
SPX C32 C46 H463 109.470 3.000
SPX C32 C46 H462 109.470 3.000
SPX C32 C46 H461 109.470 3.000
SPX H463 C46 H462 109.470 3.000
SPX H463 C46 H461 109.470 3.000
SPX H462 C46 H461 109.470 3.000
SPX C32 C31 O31 120.500 3.000
SPX C32 C31 C30 120.000 3.000
SPX O31 C31 C30 120.500 3.000
SPX C31 C30 H301 109.470 3.000
SPX C31 C30 H302 109.470 3.000
SPX C31 C30 C29 109.470 3.000
SPX H301 C30 H302 107.900 3.000
SPX H301 C30 C29 109.470 3.000
SPX H302 C30 C29 109.470 3.000
SPX C30 C29 H291 109.470 3.000
SPX C30 C29 H292 109.470 3.000
SPX C30 C29 C28 111.000 3.000
SPX H291 C29 H292 107.900 3.000
SPX H291 C29 C28 109.470 3.000
SPX H292 C29 C28 109.470 3.000
SPX C29 C28 H28 108.340 3.000
SPX C29 C28 C45 111.000 3.000
SPX C29 C28 C27 111.000 3.000
SPX H28 C28 C45 108.340 3.000
SPX H28 C28 C27 108.340 3.000
SPX C45 C28 C27 111.000 3.000
SPX C28 C45 H453 109.470 3.000
SPX C28 C45 H452 109.470 3.000
SPX C28 C45 H451 109.470 3.000
SPX H453 C45 H452 109.470 3.000
SPX H453 C45 H451 109.470 3.000
SPX H452 C45 H451 109.470 3.000
SPX C28 C27 H27 108.340 3.000
SPX C28 C27 O27 109.470 3.000
SPX C28 C27 C26 111.000 3.000
SPX H27 C27 O27 109.470 3.000
SPX H27 C27 C26 108.340 3.000
SPX O27 C27 C26 109.470 3.000
SPX C27 O27 C52 111.800 3.000
SPX O27 C52 H523 109.470 3.000
SPX O27 C52 H522 109.470 3.000
SPX O27 C52 H521 109.470 3.000
SPX H523 C52 H522 109.470 3.000
SPX H523 C52 H521 109.470 3.000
SPX H522 C52 H521 109.470 3.000
SPX C27 C26 H26 108.340 3.000
SPX C27 C26 C44 111.000 3.000
SPX C27 C26 C25 111.000 3.000
SPX H26 C26 C44 108.340 3.000
SPX H26 C26 C25 108.340 3.000
SPX C44 C26 C25 111.000 3.000
SPX C26 C44 H443 109.470 3.000
SPX C26 C44 H442 109.470 3.000
SPX C26 C44 H441 109.470 3.000
SPX H443 C44 H442 109.470 3.000
SPX H443 C44 H441 109.470 3.000
SPX H442 C44 H441 109.470 3.000
SPX C26 C25 H25 108.340 3.000
SPX C26 C25 O25 109.470 3.000
SPX C26 C25 C24 111.000 3.000
SPX H25 C25 O25 109.470 3.000
SPX H25 C25 C24 108.340 3.000
SPX O25 C25 C24 109.470 3.000
SPX C25 O25 C1 111.800 3.000
SPX O25 C1 O1 119.000 3.000
SPX O25 C1 C2 120.000 3.000
SPX O1 C1 C2 120.500 3.000
SPX C1 C2 H2 120.000 3.000
SPX C1 C2 C3 120.000 3.000
SPX H2 C2 C3 120.000 3.000
SPX C2 C3 H3 120.000 3.000
SPX C2 C3 C4 120.000 3.000
SPX H3 C3 C4 120.000 3.000
SPX C3 C4 H4 120.000 3.000
SPX C3 C4 C5 120.000 3.000
SPX H4 C4 C5 120.000 3.000
SPX C4 C5 C38 120.000 3.000
SPX C4 C5 C6 120.000 3.000
SPX C38 C5 C6 120.000 3.000
SPX C5 C38 H383 109.470 3.000
SPX C5 C38 H382 109.470 3.000
SPX C5 C38 H381 109.470 3.000
SPX H383 C38 H382 109.470 3.000
SPX H383 C38 H381 109.470 3.000
SPX H382 C38 H381 109.470 3.000
SPX C5 C6 H61 109.470 3.000
SPX C5 C6 H62 109.470 3.000
SPX C5 C6 C7 109.470 3.000
SPX H61 C6 H62 107.900 3.000
SPX H61 C6 C7 109.470 3.000
SPX H62 C6 C7 109.470 3.000
SPX C6 C7 H7 108.340 3.000
SPX C6 C7 O7 109.470 3.000
SPX C6 C7 C8 109.470 3.000
SPX H7 C7 O7 109.470 3.000
SPX H7 C7 C8 108.340 3.000
SPX O7 C7 C8 109.470 3.000
SPX C7 O7 C48 111.800 3.000
SPX O7 C48 H483 109.470 3.000
SPX O7 C48 H482 109.470 3.000
SPX O7 C48 H481 109.470 3.000
SPX H483 C48 H482 109.470 3.000
SPX H483 C48 H481 109.470 3.000
SPX H482 C48 H481 109.470 3.000
SPX C7 C8 H81 109.470 3.000
SPX C7 C8 H82 109.470 3.000
SPX C7 C8 C9 109.470 3.000
SPX H81 C8 H82 107.900 3.000
SPX H81 C8 C9 109.470 3.000
SPX H82 C8 C9 109.470 3.000
SPX C8 C9 C39 120.000 3.000
SPX C8 C9 C10 120.000 3.000
SPX C39 C9 C10 120.000 3.000
SPX C9 C39 H39 120.000 3.000
SPX C9 C39 C40 120.000 3.000
SPX H39 C39 C40 120.000 3.000
SPX C25 C24 H24 108.340 3.000
SPX C25 C24 C43 111.000 3.000
SPX C25 C24 C23 109.470 3.000
SPX H24 C24 C43 108.340 3.000
SPX H24 C24 C23 108.810 3.000
SPX C43 C24 C23 109.470 3.000
SPX C24 C43 H433 109.470 3.000
SPX C24 C43 H432 109.470 3.000
SPX C24 C43 H431 109.470 3.000
SPX H433 C43 H432 109.470 3.000
SPX H433 C43 H431 109.470 3.000
SPX H432 C43 H431 109.470 3.000
SPX C24 C23 H23 120.000 3.000
SPX C24 C23 C22 120.000 3.000
SPX H23 C23 C22 120.000 3.000
SPX C23 C22 H22 120.000 3.000
SPX C23 C22 C21 120.000 3.000
SPX H22 C22 C21 120.000 3.000
SPX C22 C21 H21 108.810 3.000
SPX C22 C21 O21 109.500 3.000
SPX C22 C21 C20 109.470 3.000
SPX H21 C21 O21 109.470 3.000
SPX H21 C21 C20 108.340 3.000
SPX O21 C21 C20 109.470 3.000
SPX C21 O21 C51 111.800 3.000
SPX O21 C51 H513 109.470 3.000
SPX O21 C51 H512 109.470 3.000
SPX O21 C51 H511 109.470 3.000
SPX H513 C51 H512 109.470 3.000
SPX H513 C51 H511 109.470 3.000
SPX H512 C51 H511 109.470 3.000
SPX C21 C20 H201 109.470 3.000
SPX C21 C20 H202 109.470 3.000
SPX C21 C20 C19 111.000 3.000
SPX H201 C20 H202 107.900 3.000
SPX H201 C20 C19 109.470 3.000
SPX H202 C20 C19 109.470 3.000
SPX C20 C19 H19 108.340 3.000
SPX C20 C19 O19 109.470 3.000
SPX C20 C19 C18 111.000 3.000
SPX H19 C19 O19 109.470 3.000
SPX H19 C19 C18 108.340 3.000
SPX O19 C19 C18 109.470 3.000
SPX C19 O19 H1 109.470 3.000
SPX C19 C18 H18 108.340 3.000
SPX C19 C18 C42 111.000 3.000
SPX C19 C18 C17 109.470 3.000
SPX H18 C18 C42 108.340 3.000
SPX H18 C18 C17 108.810 3.000
SPX C42 C18 C17 109.470 3.000
SPX C18 C42 H423 109.470 3.000
SPX C18 C42 H422 109.470 3.000
SPX C18 C42 H421 109.470 3.000
SPX H423 C42 H422 109.470 3.000
SPX H423 C42 H421 109.470 3.000
SPX H422 C42 H421 109.470 3.000
SPX C18 C17 H17 120.000 3.000
SPX C18 C17 C16 120.000 3.000
SPX H17 C17 C16 120.000 3.000
SPX C17 C16 H16 120.000 3.000
SPX C17 C16 C15 120.000 3.000
SPX H16 C16 C15 120.000 3.000
SPX C16 C15 H15 108.810 3.000
SPX C16 C15 O15 109.500 3.000
SPX C16 C15 C14 109.470 3.000
SPX H15 C15 O15 109.470 3.000
SPX H15 C15 C14 108.340 3.000
SPX O15 C15 C14 109.470 3.000
SPX C15 O15 C50 111.800 3.000
SPX O15 C50 H503 109.470 3.000
SPX O15 C50 H502 109.470 3.000
SPX O15 C50 H501 109.470 3.000
SPX H503 C50 H502 109.470 3.000
SPX H503 C50 H501 109.470 3.000
SPX H502 C50 H501 109.470 3.000
SPX C15 C14 H141 109.470 3.000
SPX C15 C14 H142 109.470 3.000
SPX C15 C14 C13 111.000 3.000
SPX H141 C14 H142 107.900 3.000
SPX H141 C14 C13 109.470 3.000
SPX H142 C14 C13 109.470 3.000
SPX C14 C13 H13 108.340 3.000
SPX C14 C13 O13 109.470 3.000
SPX C14 C13 C12 111.000 3.000
SPX H13 C13 O13 109.470 3.000
SPX H13 C13 C12 108.340 3.000
SPX O13 C13 C12 109.470 3.000
SPX C13 O13 C49 111.800 3.000
SPX O13 C49 H493 109.470 3.000
SPX O13 C49 H492 109.470 3.000
SPX O13 C49 H491 109.470 3.000
SPX H493 C49 H492 109.470 3.000
SPX H493 C49 H491 109.470 3.000
SPX H492 C49 H491 109.470 3.000
SPX C13 C12 H12 108.340 3.000
SPX C13 C12 C41 111.000 3.000
SPX C13 C12 C11 111.000 3.000
SPX H12 C12 C41 108.340 3.000
SPX H12 C12 C11 108.340 3.000
SPX C41 C12 C11 111.000 3.000
SPX C12 C41 H413 109.470 3.000
SPX C12 C41 H412 109.470 3.000
SPX C12 C41 H411 109.470 3.000
SPX H413 C41 H412 109.470 3.000
SPX H413 C41 H411 109.470 3.000
SPX H412 C41 H411 109.470 3.000
SPX C12 C11 H11 108.340 3.000
SPX C12 C11 C10 111.000 3.000
SPX C12 C11 O11 109.470 3.000
SPX H11 C11 C10 108.340 3.000
SPX H11 C11 O11 109.470 3.000
SPX C10 C11 O11 109.470 3.000
SPX C11 C10 H10 108.340 3.000
SPX C11 C10 O10 109.470 3.000
SPX C11 C10 C9 109.470 3.000
SPX H10 C10 O10 109.470 3.000
SPX H10 C10 C9 108.810 3.000
SPX O10 C10 C9 109.470 3.000
SPX C10 O10 H5 109.470 3.000
SPX C11 O11 C40 111.800 3.000
SPX O11 C40 O40 119.000 3.000
SPX O11 C40 C39 120.000 3.000
SPX O40 C40 C39 120.500 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
SPX var_1 O37 C37 N36 C36 -179.957 20.000 1
SPX var_2 C37 N36 C47 H471 -0.080 20.000 1
SPX var_3 C37 N36 C36 C35 -179.945 20.000 1
SPX CONST_1 N36 C36 C35 C34 179.985 0.000 0
SPX var_4 C36 C35 C34 C33 125.968 20.000 1
SPX var_5 C35 C34 C33 C32 62.755 20.000 3
SPX var_6 C34 C33 O33 C53 -94.767 20.000 1
SPX var_7 C33 O33 C53 H531 175.034 20.000 1
SPX var_8 C34 C33 C32 C31 179.969 20.000 3
SPX var_9 C33 C32 C46 H461 60.000 20.000 3
SPX var_10 C33 C32 C31 C30 155.028 20.000 3
SPX var_11 C32 C31 C30 C29 -174.960 20.000 3
SPX var_12 C31 C30 C29 C28 175.090 20.000 3
SPX var_13 C30 C29 C28 C27 174.948 20.000 3
SPX var_14 C29 C28 C45 H451 38.663 20.000 3
SPX var_15 C29 C28 C27 C26 -171.894 20.000 3
SPX var_16 C28 C27 O27 C52 118.711 20.000 1
SPX var_17 C27 O27 C52 H521 105.930 20.000 1
SPX var_18 C28 C27 C26 C25 -171.868 20.000 3
SPX var_19 C27 C26 C44 H441 -39.028 20.000 3
SPX var_20 C27 C26 C25 C24 70.239 20.000 3
SPX var_21 C26 C25 O25 C1 -56.902 20.000 1
SPX var_22 C25 O25 C1 C2 117.294 20.000 1
SPX var_23 O25 C1 C2 C3 -175.437 20.000 1
SPX CONST_2 C1 C2 C3 C4 -0.929 0.000 0
SPX var_24 C2 C3 C4 C5 168.730 20.000 1
SPX CONST_3 C3 C4 C5 C6 179.641 0.000 0
SPX var_25 C4 C5 C38 H381 -89.542 20.000 1
SPX var_26 C4 C5 C6 C7 115.791 20.000 3
SPX var_27 C5 C6 C7 C8 147.497 20.000 3
SPX var_28 C6 C7 O7 C48 -96.378 20.000 1
SPX var_29 C7 O7 C48 H481 -65.615 20.000 1
SPX var_30 C6 C7 C8 C9 149.675 20.000 3
SPX var_31 C7 C8 C9 C39 114.397 20.000 3
SPX var_32 C8 C9 C10 C11 150.000 20.000 3
SPX var_33 C8 C9 C39 C40 180.000 20.000 1
SPX var_34 C26 C25 C24 C23 58.276 20.000 3
SPX var_35 C25 C24 C43 H431 90.908 20.000 3
SPX var_36 C25 C24 C23 C22 77.297 20.000 1
SPX CONST_4 C24 C23 C22 C21 179.757 0.000 0
SPX var_37 C23 C22 C21 C20 165.967 20.000 1
SPX var_38 C22 C21 O21 C51 89.992 20.000 1
SPX var_39 C21 O21 C51 H511 179.992 20.000 1
SPX var_40 C22 C21 C20 C19 -128.461 20.000 3
SPX var_41 C21 C20 C19 C18 174.292 20.000 3
SPX var_42 C20 C19 O19 H1 60.031 20.000 1
SPX var_43 C20 C19 C18 C17 -146.393 20.000 3
SPX var_44 C19 C18 C42 H421 59.977 20.000 3
SPX var_45 C19 C18 C17 C16 125.267 20.000 1
SPX CONST_5 C18 C17 C16 C15 179.994 0.000 0
SPX var_46 C17 C16 C15 C14 155.056 20.000 1
SPX var_47 C16 C15 O15 C50 -114.357 20.000 1
SPX var_48 C15 O15 C50 H501 -57.252 20.000 1
SPX var_49 C16 C15 C14 C13 -158.600 20.000 3
SPX var_50 C15 C14 C13 C12 -176.011 20.000 3
SPX var_51 C14 C13 O13 C49 151.309 20.000 1
SPX var_52 C13 O13 C49 H491 -55.561 20.000 1
SPX var_53 C14 C13 C12 C11 -127.145 20.000 3
SPX var_54 C13 C12 C41 H411 59.979 20.000 3
SPX var_55 C13 C12 C11 O11 -116.435 20.000 3
SPX var_56 C12 C11 C10 O10 30.000 20.000 3
SPX var_57 C11 C10 O10 H5 -178.372 20.000 1
SPX var_58 C12 C11 O11 C40 180.000 20.000 1
SPX var_59 C11 O11 C40 O40 -120.000 20.000 1
SPX var_60 O11 C40 C39 C9 0.000 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
SPX chir_01 C10 C9 O10 C11 positiv
SPX chir_02 C7 C8 O7 C6 positiv
SPX chir_03 C11 C10 O11 C12 negativ
SPX chir_04 C12 C11 C41 C13 positiv
SPX chir_05 C13 C12 O13 C14 negativ
SPX chir_06 C15 C14 O15 C16 positiv
SPX chir_07 C18 C17 C42 C19 positiv
SPX chir_08 C19 C18 O19 C20 negativ
SPX chir_09 C21 C20 O21 C22 negativ
SPX chir_10 C24 C23 C43 C25 positiv
SPX chir_11 C25 O25 C24 C26 negativ
SPX chir_12 C26 C25 C44 C27 negativ
SPX chir_13 C27 C26 O27 C28 negativ
SPX chir_14 C28 C27 C45 C29 negativ
SPX chir_15 C32 C31 C46 C33 positiv
SPX chir_16 C33 C32 O33 C34 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
SPX plan-1 C40 0.020
SPX plan-1 O40 0.020
SPX plan-1 C39 0.020
SPX plan-1 O11 0.020
SPX plan-1 H39 0.020
SPX plan-2 C39 0.020
SPX plan-2 C40 0.020
SPX plan-2 C9 0.020
SPX plan-2 H39 0.020
SPX plan-3 C9 0.020
SPX plan-3 C39 0.020
SPX plan-3 C10 0.020
SPX plan-3 C8 0.020
SPX plan-3 H39 0.020
SPX plan-4 C5 0.020
SPX plan-4 C6 0.020
SPX plan-4 C38 0.020
SPX plan-4 C4 0.020
SPX plan-4 C3 0.020
SPX plan-4 H4 0.020
SPX plan-4 H3 0.020
SPX plan-5 C3 0.020
SPX plan-5 C4 0.020
SPX plan-5 C2 0.020
SPX plan-5 H3 0.020
SPX plan-5 C1 0.020
SPX plan-5 H2 0.020
SPX plan-5 H4 0.020
SPX plan-6 C1 0.020
SPX plan-6 C2 0.020
SPX plan-6 O1 0.020
SPX plan-6 O25 0.020
SPX plan-6 H2 0.020
SPX plan-7 C16 0.020
SPX plan-7 C15 0.020
SPX plan-7 C17 0.020
SPX plan-7 H16 0.020
SPX plan-7 C18 0.020
SPX plan-7 H17 0.020
SPX plan-8 C22 0.020
SPX plan-8 C21 0.020
SPX plan-8 C23 0.020
SPX plan-8 H22 0.020
SPX plan-8 C24 0.020
SPX plan-8 H23 0.020
SPX plan-9 C31 0.020
SPX plan-9 C30 0.020
SPX plan-9 O31 0.020
SPX plan-9 C32 0.020
SPX plan-10 C35 0.020
SPX plan-10 C34 0.020
SPX plan-10 C36 0.020
SPX plan-10 H35 0.020
SPX plan-10 N36 0.020
SPX plan-10 H36 0.020
SPX plan-11 N36 0.020
SPX plan-11 C36 0.020
SPX plan-11 C47 0.020
SPX plan-11 C37 0.020
SPX plan-11 H36 0.020
SPX plan-11 H37 0.020
SPX plan-12 C37 0.020
SPX plan-12 N36 0.020
SPX plan-12 O37 0.020
SPX plan-12 H37 0.020
# ------------------------------------------------------
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