In the supplied H26DM-B-CD host conformer, one of the exocyclic methyl-ether oxygens, O2, bridges ring carbon C3 and a methyl carbon (row 45). What is (a) the C3-O2-C(45) bond angle at O2, (b) the O2-C(45) bond length, and (c) the C3-O2 bond length? Report the angle in degrees and both lengths in angstrom, each to two decimal places.

Use the complete supplied 189-atom structure with coordinates in angstrom. PDB atom identities map to XYZ atom rows as follows: C3 (carbon) = row 3; O2 (oxygen, angle vertex) = row 44; methyl carbon = row 45 (PDB atom name "C2", distinct from the ring-skeleton carbon also named C2 at row 2). Atom rows are counted from 1 after the two XYZ header lines. The supplied PDB connectivity is CONECT 44 3 45: O2 is bonded to exactly these two carbons (this exocyclic oxygen has no other bonded heavy atom in this entry, confirming it is a substituent ether oxygen, not a ring oxygen). Measure this single conformer only; do not optimize the geometry or infer binding affinity or selectivity. The attachment asset is S0010.

189
Coordinates in angstrom; atoms numbered from 1.
C 10.975 5.501 1.308
C 9.906 5.181 0.265
C 10.478 4.258 -0.819
C 11.757 4.879 -1.391
C 12.764 5.152 -0.277
C 13.949 5.967 -0.810
C 12.032 2.969 5.868
C 10.644 2.851 5.349
C 10.582 3.034 3.829
C 11.288 4.260 3.431
C 12.723 4.231 3.955
C 13.618 5.427 3.625
C 15.437 -0.903 7.009
C 13.986 -1.333 6.971
C 13.229 -0.412 6.009
C 13.420 0.837 6.460
C 14.904 1.396 6.570
C 15.121 2.708 7.213
C 19.189 -2.627 3.669
C 18.386 -3.655 4.496
C 17.051 -3.029 4.869
C 17.277 -1.722 5.591
C 18.177 -0.801 4.771
C 18.610 0.440 5.611
C 19.009 -2.324 -1.639
C 18.626 -3.644 -0.974
C 18.047 -3.406 0.405
C 19.039 -2.628 1.238
C 19.375 -1.335 0.515
C 20.439 -0.479 1.245
C 16.071 0.636 -4.915
C 15.937 -0.889 -4.972
C 16.248 -1.483 -3.606
C 17.628 -1.041 -3.173
C 17.698 0.490 -3.141
C 19.079 1.036 -2.821
C 12.444 4.271 -3.634
C 11.970 3.092 -4.493
C 12.864 1.872 -4.258
C 14.311 2.253 -4.501
C 14.734 3.488 -3.711
C 16.080 4.043 -4.152
O 8.783 4.575 0.907
O 9.530 4.121 -1.882
C 9.292 5.422 -2.419
O 12.299 3.883 -2.279
O 12.119 6.046 0.689
O 14.910 6.073 0.207
C 14.979 7.446 0.593
O 10.118 1.562 5.724
O 9.183 3.067 3.419
C 8.570 4.184 4.064
O 11.306 4.287 1.980
O 12.652 4.157 5.407
O 14.820 5.191 3.920
C 15.475 6.446 4.103
O 13.865 -2.702 6.565
O 11.826 -0.713 6.034
C 11.369 -0.531 7.375
O 12.786 1.828 5.432
O 15.560 0.428 7.430
O 14.494 2.740 8.498
C 15.389 3.392 9.400
O 18.177 -4.847 3.743
O 16.293 -3.928 5.696
C 17.056 -4.176 6.877
O 15.981 -1.093 5.714
O 19.379 -1.466 4.416
O 19.351 1.331 4.816
C 20.615 1.527 5.451
O 17.691 -4.343 -1.829
O 17.745 -4.662 1.013
C 18.970 -5.385 1.143
O 18.439 -2.350 2.487
O 19.914 -1.607 -0.792
O 21.579 -1.202 1.589
C 22.596 -0.263 1.942
O 14.581 -1.188 -5.398
O 16.199 -2.921 -3.699
C 17.157 -3.323 -4.679
O 17.839 -1.565 -1.854
O 17.383 0.975 -4.473
O 20.081 0.584 -3.722
C 21.256 1.361 -3.487
O 10.599 2.773 -4.186
O 12.488 0.808 -5.154
C 12.642 1.292 -6.488
O 15.091 1.153 -4.046
O 13.782 4.580 -3.947
O 16.027 4.385 -5.538
C 16.800 5.572 -5.720
H 13.277 6.294 4.192
H 13.549 5.640 2.559
H 9.087 3.764 1.320
H 8.572 5.353 -3.234
H 10.228 5.837 -2.795
H 8.896 6.071 -1.638
H 15.719 7.564 1.385
H 14.004 7.772 0.955
H 15.268 8.051 -0.267
H 10.673 0.893 5.317
H 7.520 4.237 3.777
H 9.076 5.101 3.762
H 8.646 4.065 5.145
H 16.520 6.277 4.360
H 14.988 6.997 4.907
H 15.417 7.024 3.180
H 14.252 -2.781 5.690
H 10.303 -0.752 7.429
H 11.542 0.500 7.681
H 11.914 -1.203 8.038
H 14.939 3.433 10.392
H 15.584 4.405 9.048
H 16.326 2.837 9.448
H 17.694 -4.608 2.949
H 16.507 -4.856 7.528
H 17.232 -3.235 7.400
H 18.011 -4.625 6.605
H 21.217 2.215 4.857
H 21.132 0.571 5.534
H 20.461 1.944 6.446
H 16.916 -3.784 -1.929
H 18.773 -6.352 1.605
H 19.662 -4.818 1.766
H 19.409 -5.536 0.157
H 23.505 -0.798 2.218
H 22.257 0.337 2.787
H 22.800 0.388 1.093
H 13.984 -0.839 -4.732
H 17.145 -4.409 -4.775
H 18.150 -2.996 -4.372
H 16.906 -2.871 -5.639
H 22.046 1.038 -4.164
H 21.582 1.223 -2.456
H 21.036 2.414 -3.661
H 10.558 2.533 -3.257
H 12.365 0.508 -7.193
H 13.681 1.579 -6.653
H 11.998 2.159 -6.637
H 16.780 5.861 -6.771
H 17.829 5.385 -5.414
H 16.381 6.375 -5.114
H 10.566 6.201 2.041
H 9.589 6.104 -0.212
H 10.699 3.295 -0.370
H 11.536 5.808 -1.913
H 13.109 4.199 0.226
H 14.420 5.458 -1.699
H 13.596 6.954 -1.194
H 12.002 2.982 6.970
H 10.020 3.608 5.806
H 11.071 2.166 3.332
H 10.754 5.142 3.814
H 13.230 3.342 3.571
H 15.995 -1.564 7.709
H 13.551 -1.223 7.963
H 13.629 -0.537 4.996
H 12.924 1.151 7.431
H 15.363 1.368 5.576
H 14.742 3.517 6.559
H 16.216 2.894 7.330
H 20.158 -3.038 3.398
H 18.935 -3.902 5.405
H 16.490 -2.823 3.959
H 17.722 -1.920 6.566
H 17.652 -0.442 3.882
H 17.726 0.938 6.031
H 19.223 0.092 6.473
H 19.529 -2.537 -2.589
H 19.513 -4.283 -0.858
H 17.130 -2.826 0.291
H 19.948 -3.211 1.372
H 18.470 -0.757 0.381
H 20.685 0.372 0.638
H 19.961 -0.107 2.175
H 15.909 1.045 -5.919
H 16.650 -1.278 -5.718
H 15.535 -1.123 -2.871
H 18.378 -1.450 -3.880
H 16.948 0.861 -2.422
H 19.047 2.135 -2.858
H 19.356 0.760 -1.794
H 11.798 5.147 -3.824
H 12.037 3.365 -5.534
H 12.758 1.534 -3.211
H 14.473 2.421 -5.576
H 14.760 3.244 -2.636
H 16.870 3.297 -3.996
H 16.339 4.933 -3.558


Attachments:
S0010: item-0002-asset-1.xyz