When Anomeric Effects Collide
Christopher J. Cramer
a,
*, AnneMarie Kelterer
b
, Alfred D. French
c,
*
a
Department of Chemistry and Supercomputer Institute, University of Minnesota,
207 Pleasant St. SE, Minneapolis, MN 554550431.
b
Institut für Physikalische und Theoretische Chemie, Technische Universität Graz,
Technikerstrasse 4, A8010 Graz, Austria.
c
United States Department of Agriculture, Agricultural Research Service, 1100
Robert E. Lee Blvd., P.O. Box 19687, New Orleans, LA 701790687
This document contains cartesian coordinates (Å) for all points on all DOH and TOH
rotational coordinates. Stationary points are indicated by boldface dihedral angles.
g
+
DOH
=60
O 0.398682 -1.084808 0.741333 C 1.625320 -1.101730 0.070541 C -0.745941 -1.187286 -0.103027 O 1.808182 -0.068573 -0.855484 C -1.438751 0.148849 -0.336746 H 1.730255 -2.029816 -0.522797 H -1.438385 -1.880600 0.406906 H 2.392319 -1.072449 0.865906 H -0.464539 -1.645645 -1.068863 C 2.111847 1.176102 -0.256241 C -1.907303 0.815033 0.951935 H 3.049118 1.120407 0.330276 H -1.065567 0.956070 1.647217 H 2.246506 1.902756 -1.069275 H -2.359558 1.799561 0.755646 H 1.302963 1.527008 0.407990 H -2.660812 0.198212 1.469925 H -2.300766 -0.033112 -1.003800 H -0.753891 0.811920 -0.889481
=76
O -0.050258 -0.909500 -0.742712 C -1.292027 -0.968230 -0.105953 C 1.073768 -1.118284 0.107454 O -1.623548 0.164546 0.648809 C 1.652387 0.167214 0.687293 H -1.326366 -1.811086 0.608366 H 1.830050 -1.623333 -0.517909
H -2.029827 -1.122824 -0.915622 H 0.796019 -1.814610 0.922395 C -1.956225 1.285942 -0.144352 C 2.184429 1.118540 -0.378631 H -2.815487 1.066639 -0.807785 H 1.401360 1.361067 -1.113282 H -2.236762 2.096477 0.542206 H 2.541375 2.061633 0.063487 H -1.108968 1.619492 -0.768020 H 3.025923 0.668803 -0.932056 H 2.464721 -0.113195 1.382120 H 0.874426 0.659477 1.292460
=90
H -1.325226 0.326538 -0.952927
=120
O -0.139709 -0.778793 0.748337 C 0.887177 -0.925140 -0.200745 C -1.447250 -1.097977 0.293488 O 1.556381 0.273575 -0.438980 C -2.065323 -0.034180 -0.608688 H 0.492767 -1.257919 -1.175064 H -2.048065 -1.210388 1.210709 H 1.600555 -1.681503 0.190200 H -1.447495 -2.081757 -0.215973 C 2.309525 0.712723 0.673309 C -2.133270 1.343674 0.038345 H 3.068573 -0.039459 0.965759 H -1.123932 1.694900 0.297577 H 2.822205 1.636078 0.371200 H -2.588242 2.081757 -0.640045 H 1.667053 0.922043 1.545364 H -2.732056 1.324005 0.964310 H -3.075867 -0.381851 -0.889893 H -1.493439 0.026657 -1.551682
=146
O -0.089550 -0.453086 -0.588509 C -0.972454 -0.696048 0.483732 C 1.207527 -1.005641 -0.429051 O -1.820264 0.383926 0.669595 C 2.127069 -0.145958 0.434183 H -0.425872 -0.823666 1.433927 H 1.617847 -1.085509 -1.449195 H -1.556869 -1.619789 0.268043 H 1.147843 -2.036246 -0.026157 C -2.716510 0.579659 -0.406571 C 2.283649 1.274717 -0.095277 H -3.330750 -0.324492 -0.586961 H 1.302042 1.765667 -0.170643 H -3.378976 1.409283 -0.124569 H 2.923458 1.881319 0.563937 H -2.185613 0.837398 -1.338026 H 2.737166 1.278993 -1.100622 H 3.107790 -0.651718 0.489451 H 1.744760 -0.118333 1.470035
=150
O -0.197128 -0.526794 0.324295 C 0.597748 -0.399536 -0.833710 C -1.594940 -0.523087 0.082245 O 1.787903 0.240067 -0.532684 C -2.176834 0.880798 -0.061218 H 0.099670 0.223724 -1.596603 H -2.044739 -1.027695 0.953217 H 0.789932 -1.413177 -1.255783 H -1.840408 -1.138107 -0.806458 C 2.628067 -0.516022 0.317429 C -1.913315 1.760208 1.155502 H 2.862595 -1.504044 -0.125366 H -0.832687 1.833328 1.348679 H 3.560913 0.052400 0.433000 H -2.307877 2.777512 1.009888 H 2.171005 -0.672546 1.308502 H -2.386276 1.342773 2.060165 H -3.262253 0.779617 -0.240891 H -1.766388 1.362228 -0.966507
=180
O -0.242828 -0.182327 0.387650 C 0.830261 -0.195038 -0.526474 C -1.519226 -0.125992 -0.223358
O 2.025100 -0.250595 0.162857 C -1.930466 1.277969 -0.661713 H 0.868423 0.733719 -1.124252 H -2.225006 -0.499100 0.537033 H 0.711411 -1.066681 -1.214661 H -1.564713 -0.825470 -1.083588 C 2.214752 -1.466278 0.862015 C -1.935013 2.281219 0.486100 H 2.174194 -2.334091 0.174774 H -0.946075 2.325089 0.966690 H 3.213425 -1.418961 1.316849 H -2.194794 3.292542 0.137314 H 1.458755 -1.604553 1.651871 H -2.665604 1.995483 1.261185 H -2.934982 1.206268 -1.115662 H -1.263794 1.630402 -1.468338
=201
O 0.090608 0.155532 -0.443247 C 0.867036 -0.372046 0.607758 C -0.959198 1.012224 -0.034274 O 2.098120 -0.774797 0.124392 C -2.178775 0.275614 0.514816 H 0.406398 -1.279157 1.038544 H -1.240158 1.579616 -0.936927 H 0.972574 0.402337 1.405458 H -0.585918 1.741416 0.714443 C 2.900253 0.295354 -0.335489 C -2.769780 -0.720999 -0.475669 H 3.091231 1.029916 0.471927 H -2.011355 -1.453324 -0.791135 H 3.857381 -0.138664 -0.654548 H -3.618305 -1.269316 -0.038383 H 2.433371 0.817558 -1.186414 H -3.131489 -0.211338 -1.384188 H -2.932273 1.033292 0.795016 H -1.908500 -0.239098 1.454201
=210
O -0.090561 -0.086105 0.502319 C 1.048615 0.015366 -0.320694 C -1.331940 0.004013 -0.172333 O 2.094391 -0.712067 0.220551 C -1.735489 1.433472 -0.523300 H 1.412415 1.056458 -0.377991 H -2.072037 -0.437012 0.516006 H 0.790222 -0.345016 -1.344864 H -1.313385 -0.622086 -1.088089 C 1.859695 -2.105911 0.239258 C -1.832245 2.343384 0.695709 H 1.668274 -2.494812 -0.780762 H -0.882600 2.352249 1.251892 H 2.769714 -2.577377 0.634064 H -2.073395 3.378479 0.408630 H 1.004272 -2.366608 0.883987 H -2.615906 1.996384 1.389557 H -2.704910 1.392517 -1.051605 H -1.014542 1.849228 -1.250046
=240
C 1.356018 -2.504684 -0.460480 C -1.906525 2.020203 1.028900 H 0.997375 -2.491043 -1.509705 H -0.924103 2.095932 1.518738 H 2.125427 -3.282440 -0.360641 H -2.256104 3.037918 0.796844 H 0.507675 -2.754578 0.200272 H -2.607132 1.582993 1.759674 H -2.809800 1.052551 -0.693756 H -1.178482 1.661148 -0.980637
t
DOH
=0
O 0.179611 -0.885269 0.828583 C 1.297272 -0.524796 0.072693 C -1.122971 -0.674805 0.289474 O 0.936035 0.018112 -1.167953 C -1.638458 0.745285 0.496994 H 1.926636 -1.430328 -0.084595 H -1.757965 -1.390579 0.837509 H 1.897690 0.214737 0.649400 H -1.151672 -0.942337 -0.778198 C 2.058777 0.332779 -1.952728 C -1.681473 1.164932 1.961716 H 2.673721 -0.563263 -2.168350 H -0.687408 1.066696 2.424210 H 1.690384 0.746735 -2.900879 H -2.009200 2.210297 2.073364 H 2.706757 1.086227 -1.462753 H -2.376328 0.532944 2.539993 H -2.649155 0.803375 0.053085 H -1.005859 1.436676 -0.083800
=1
O -0.542114 -1.006821 0.443008 C 0.808441 -0.856262 0.765106 C -1.049255 -0.390930 -0.738159 O 1.484390 -0.064468 -0.173340 C -1.430969 1.071655 -0.537384 H 1.278564 -1.865204 0.809570 H -1.945221 -0.984146 -0.985779 H 0.886322 -0.396347 1.776077 H -0.333984 -0.491104 -1.569260 C 2.854996 0.044098 0.118210 C -2.463776 1.280914 0.563934 H 3.355362 -0.944397 0.115570 H -2.106171 0.862335 1.517181 H 3.307037 0.672546 -0.660751 H -2.679031 2.349762 0.718414 H 3.031006 0.517349 1.104507 H -3.415909 0.779419 0.321823 H -1.816666 1.453125 -1.500565 H -0.515366 1.646729 -0.321640
=30
O 0.179153 -0.793182 1.024216 C 1.389832 -0.651840 0.358261 C -1.010529 -0.831741 0.235900 O 1.242279 0.076340 -0.834366 C -1.675644 0.534348 0.122330 H 1.820343 -1.651932 0.104462 H -1.679489 -1.535278 0.761047 H 2.082169 -0.142838 1.059143 H -0.802307 -1.243927 -0.765289 C 2.433640 0.122284 -1.578369 C -2.038879 1.139206 1.473480 H 2.790314 -0.892456 -1.846115
H -1.145950 1.222641 2.111435 H 2.222641 0.679337 -2.501100 H -2.474503 2.144135 1.360260 H 3.246048 0.639221 -1.030502 H -2.772629 0.514603 2.010483 H -2.582138 0.415115 -0.498871 H -0.999176 1.205917 -0.429581
=60
O 0.128967 -0.785065 1.106491 C 1.241516 -0.954041 0.310486 C -1.123657 -0.871613 0.425781 O 1.285492 0.026794 -0.701080 C -1.709213 0.495728 0.098953 H 1.248000 -1.962021 -0.172195 H -1.797058 -1.418350 1.108948 H 2.119949 -0.872452 0.980057 H -1.012329 -1.476837 -0.492950 C 2.354279 -0.176758 -1.590103 C -1.923218 1.363434 1.333771 H 2.290024 -1.160141 -2.098831 H -0.974518 1.504578 1.873215 H 2.307022 0.616165 -2.348770 H -2.314500 2.356339 1.062973 H 3.336777 -0.118561 -1.080322 H -2.639359 0.900177 2.033371 H -2.669113 0.332306 -0.424300 H -1.037200 1.002335 -0.610687
=76
O -0.214959 1.107107 -0.564135 C -1.140646 0.966222 0.511230 C 1.103990 0.866075 -0.250358 C -1.666206 -0.453091 0.693749 O 1.339236 -0.519601 -0.121084 H -1.971569 1.647784 0.263183 H 1.396297 1.378382 0.697448 H -0.675734 1.331323 1.448060 H 1.708548 1.277690 -1.082769 C -2.303217 -1.020584 -0.568855 C 2.680022 -0.798331 0.193360 H -1.572395 -1.035007 -1.390788 H 2.984910 -0.347682 1.159839 H -2.660129 -2.049727 -0.408544 H 2.781076 -1.889565 0.267269 H -3.164403 -0.413439 -0.895563 H 3.374542 -0.431569 -0.589261 H -2.401103 -0.428704 1.519144 H -0.837911 -1.101280 1.018982
=90
H -1.346619 0.476639 -0.820724
=120
O -0.608002 -1.111572 0.855164 C 0.517059 -1.097061 0.045364 C -1.855927 -1.040985 0.177490 O 1.287354 0.022598 0.398621 C -2.190521 0.360153 -0.322388 H 0.248383 -1.063600 -1.034332 H -2.599548 -1.366714 0.922363 H 1.111100 -2.020172 0.228622 H -1.886063 -1.770370 -0.655197 C 2.510910 0.060471 -0.290085 C -2.188568 1.406021 0.786285 H 2.373077 0.154465 -1.386658 H -1.203735 1.439285 1.274582 H 3.062057 0.939651 0.069946 H -2.413071 2.408569 0.390656 H 3.122925 -0.844345 -0.098831 H -2.940826 1.173050 1.558319 H -3.176819 0.315536 -0.818527 H -1.468781 0.648880 -1.107330
=150
O -0.580063 -0.835739 0.701600 C 0.545013 -0.809998 -0.117111 C -1.815674 -0.746048 0.007324 O 1.562485 -0.225418 0.637512 C -2.207397 0.689362 -0.331680 H 0.361343 -0.224380 -1.047440 H -2.560547 -1.187241 0.689163 H 0.837112 -1.845581 -0.415787 H -1.801743 -1.374298 -0.904907 C 2.801727 -0.268677 -0.022217 C -2.298050 1.584930 0.898500 H 2.787827 0.294952 -0.977203 H -1.343491 1.581772 1.445557 H 3.541641 0.192566 0.645584 H -2.536255 2.623779 0.622955 H 3.119995 -1.307800 -0.241837 H -3.080444 1.233444 1.591629 H -3.174300 0.659500 -0.865265 H -1.480881 1.110443 -1.049255
=159
O -0.490631 -0.463135 0.967911 C 0.520569 -0.724564 0.047531 C -1.800476 -0.577820 0.432816 O 1.666397 -0.115265 0.554200 C -2.273865 0.691269 -0.270767 H 0.273605 -0.316162 -0.960449 H -2.448807 -0.789383 1.298584 H 0.681107 -1.825272 -0.060120 H -1.872406 -1.451279 -0.245148 C 2.803253 -0.401627 -0.219177 C -2.256378 1.913864 0.639542 H 2.705811 -0.030685 -1.259689 H -1.247910 2.072937 1.049759 H 3.654434 0.105148 0.254852 H -2.557556 2.823563 0.097687 H 3.015289 -1.489059 -0.260818 H -2.945236 1.786789 1.491333 H -3.293365 0.505417 -0.653641 H -1.647781 0.876877 -1.161346
=180
O -0.497437 -0.530380 0.835831 C 0.474716 -0.466919 -0.158142 C -1.823563 -0.553513 0.336044
O 1.695100 -0.452820 0.510239 C -2.373779 0.827744 -0.012360 H 0.368729 0.448547 -0.787964 H -2.427139 -1.000900 1.142334 H 0.400970 -1.354568 -0.834763 H -1.893173 -1.230209 -0.539688 C 2.781082 -0.380249 -0.376923 C -2.357468 1.787949 1.171539 H 2.756607 0.542100 -0.992065 H -1.337891 1.893082 1.571838 H 3.696075 -0.373108 0.230392 H -2.721481 2.786880 0.885880 H 2.818222 -1.250107 -1.063461 H -2.996536 1.419250 1.991150 H -3.404434 0.692856 -0.386444 H -1.803986 1.257294 -0.854996
=210
O -0.630157 -0.291656 0.749954 C 0.517181 -0.163559 -0.025238 C -1.834900 -0.417984 0.017105 O 1.551270 -0.730209 0.720703 C -2.334671 0.894379 -0.580612 H 0.751495 0.905518 -0.241394 H -2.570221 -0.805374 0.740784 H 0.392700 -0.693314 -1.000885 H -1.715744 -1.180481 -0.779282 C 2.809189 -0.509659 0.136551 C -2.563583 1.979400 0.465485 H 3.036407 0.570724 0.032761 H -1.645157 2.166092 1.042572 H 3.558273 -0.965271 0.797989 H -2.877700 2.927109 0.001755 H 2.894241 -0.975830 -0.866074 H -3.346069 1.681137 1.182907 H -3.271164 0.681732 -1.126526 H -1.617462 1.248520 -1.343048
=240
O -0.325821 -0.199570 0.904068 C 0.780289 -0.062759 0.079346 C -1.590317 -0.117584 0.264252 O 1.532852 -1.241928 0.184479 C -2.064194 1.316422 0.055603 H 1.396591 0.799500 0.416656 H -2.288681 -0.652206 0.929031 H 0.480728 0.115067 -0.978897 H -1.566986 -0.664017 -0.698212 C 2.749512 -1.153152 -0.510986 C -2.183000 2.104721 1.354919 H 3.382187 -0.321289 -0.139160 H -1.225403 2.107254 1.897354 H 3.285690 -2.098846 -0.354019 H -2.475159 3.149429 1.167511 H 2.601639 -1.008118 -1.600891 H -2.938812 1.659866 2.023209 H -3.039032 1.279572 -0.463120 H -1.372742 1.829834 -0.637146
=270
C 2.551804 -1.571442 -0.734802 C -2.243958 2.066574 0.905792 H 3.398621 -1.039017 -0.255646 H -1.368591 2.182358 1.562683 H 2.810272 -2.636139 -0.815292 H -2.563339 3.067993 0.578598 H 2.425400 -1.159775 -1.757370 H -3.058014 1.636017 1.512115 H -2.799881 1.029388 -0.920242 H -1.153824 1.660568 -0.922775
=288
O 0.027039 0.124786 0.828659 C 1.163467 -0.057297 0.065979 C -1.194489 -0.053894 0.108231 O 1.317215 -1.426804 -0.227722 C -1.700821 1.245789 -0.505051 H 2.012329 0.310196 0.674683 H -1.918869 -0.433334 0.847061 H 1.133148 0.520355 -0.887848 H -1.063492 -0.837128 -0.657043 C 2.394104 -1.667084 -1.096771 C -1.979446 2.330734 0.529007 H 3.362244 -1.348953 -0.660263 H -1.078079 2.538300 1.125336 H 2.433563 -2.749619 -1.279541 H -2.300400 3.270218 0.053024 H 2.270400 -1.147018 -2.068802 H -2.774155 2.020233 1.227676 H -2.617386 1.014923 -1.077148 H -0.968124 1.610443 -1.247253
=300
O 0.255936 -0.096497 0.902649 C 1.267929 -0.018097 -0.036346 C -1.069200 -0.081253 0.365829 O 1.188782 -1.108246 -0.924179 C -1.598877 1.330780 0.141724 H 2.216522 -0.037903 0.534195 H -1.685120 -0.601913 1.116486 H 1.228317 0.928513 -0.626434 H -1.099915 -0.671204 -0.563583 C 2.119110 -1.011063 -1.971725 C -1.639526 2.170151 1.413788 H 3.164474 -1.018387 -1.603348 H -0.641083 2.229187 1.872971 H 1.973007 -1.883804 -2.622772 H -1.985352 3.195755 1.211578 H 1.974564 -0.090393 -2.573120 H -2.320023 1.728256 2.160706 H -2.610306 1.243927 -0.294113 H -0.987091 1.837402 -0.626022
=330
O 0.066193 -0.092377 1.315277 C 1.202805 -0.225600 0.523712 C -1.200272 -0.237335 0.675095 O 0.976486 -1.102051 -0.548370 C -1.557007 0.918350 -0.253387 H 2.006516 -0.604477 1.187637 H -1.912979 -0.283997 1.514008 H 1.526200 0.762131 0.113831 H -1.244919 -1.194366 0.133133 C 2.109100 -1.236832 -1.368683 C -1.560532 2.276413 0.439316 H 2.969177 -1.668320 -0.819336 H -0.585617 2.481827 0.907547 H 1.840897 -1.914078 -2.190674 H -1.777771 3.091141 -0.269012
H 2.426361 -0.264679 -1.796402 H -2.320313 2.315933 1.237732 H -2.551651 0.705963 -0.684952 H -0.855316 0.922379 -1.105347
g
–
DOH
=0
O 0.358002 0.485321 0.974319 C 1.573730 0.193802 0.308411 C -0.865143 0.043152 0.404892 O 1.450684 -0.523056 -0.882050 C -1.385651 0.952133 -0.704987 H 2.225998 -0.345184 1.024094 H -1.572098 0.042160 1.251816 H 2.048767 1.155533 0.045303 H -0.793700 -0.994797 0.038071 C 1.628128 -1.919922 -0.750046 C -1.587600 2.394577 -0.255386 H 0.896912 -2.376495 -0.058273 H -0.652847 2.810135 0.151047 H 1.488480 -2.356567 -1.748795 H -1.913300 3.035309 -1.089523 H 2.646439 -2.165283 -0.394928 H -2.350235 2.464615 0.538422 H -2.339600 0.528885 -1.069550 H -0.682480 0.908127 -1.553146
=11
O -0.150270 1.077298 0.466154 C 1.043527 1.045897 -0.290514 C -0.684947 -0.140360 0.965071 O 1.467209 -0.227423 -0.680007 C -1.580769 -0.861515 -0.037648 H 1.842052 1.550718 0.291539 H -1.275905 0.160047 1.847289 H 0.851112 1.625941 -1.209525 H 0.108460 -0.819807 1.321205 C 2.547780 -0.750465 0.065295 C -2.746383 -0.007218 -0.522060 H 2.316551 -0.838885 1.142854 H -2.380965 0.932186 -0.964165 H 2.754493 -1.753684 -0.333122 H -3.343929 -0.534293 -1.282049 H 3.457583 -0.131940 -0.048007 H -3.421245 0.260458 0.308482 H -1.957000 -1.781864 0.445697 H -0.961964 -1.185919 -0.890238
=150
=180
O -0.273849 -0.727722 0.413040 C 0.625168 -0.732971 -0.672729 C -1.631104 -0.590698 0.028534 O 1.918259 -0.869827 -0.207900 C -2.070526 0.851746 -0.215439 H 0.515961 0.200989 -1.271088 H -2.215256 -1.019211 0.859665 H 0.433334 -1.605194 -1.327118 H -1.839447 -1.210464 -0.867340 C 2.381882 0.249893 0.519547 C -1.897644 1.746155 1.006485 H 1.840179 0.371872 1.472092 H -0.848587 1.756149 1.338516 H 3.446243 0.075790 0.728226 H -2.199081 2.783295 0.793137 H 2.280792 1.182693 -0.069717 H -2.507156 1.386948 1.852478 H -3.130585 0.828796 -0.525818 H -1.518021 1.273132 -1.073395
=200
O -0.094049 -0.367988 -0.588594 C -0.930391 -0.578028 0.525421 C 1.186609 -0.960722 -0.484172 O -2.250967 -0.382773 0.164096 C 2.155790 -0.209861 0.427050 H -0.649109 0.107660 1.357231 H 1.581709 -0.978849 -1.513142 H -0.850303 -1.625819 0.873528 H 1.088830 -2.013779 -0.148165 C -2.552624 0.961338 -0.153666 C 2.367618 1.241153 0.010885 H -2.017917 1.296702 -1.057746 H 1.411557 1.785914 -0.009677 H -3.635254 1.012623 -0.332510 H 3.045897 1.764435 0.702343 H -2.295290 1.639769 0.683759 H 2.803299 1.305778 -1.000041 H 3.115840 -0.756193 0.416061 H 1.798858 -0.255427 1.471230
=210
O 0.093937 -0.267365 0.563073 C -1.158857 -0.924031 0.530046 C 0.914863 -0.492541 -0.559162 C -2.183893 -0.266499 -0.391238 O 2.248950 -0.412672 -0.197052 H -1.524537 -0.904684 1.569917 H 0.686680 0.250300 -1.356791 H -1.020227 -1.987651 0.246378 H 0.757802 -1.514517 -0.952891 C -2.455974 1.191921 -0.041160 C 2.647513 0.889235 0.182859 H -1.525332 1.779084 -0.062769 H 2.135816 1.220322 1.101847 H -3.167823 1.650161 -0.744903 H 3.730438 0.853024 0.363641 H -2.879034 1.285664 0.972843 H 2.442729 1.623250 -0.621645 H -3.116236 -0.856116 -0.332141 H -1.845282 -0.347058 -1.439728
=210
O -0.186066 -0.157837 0.493896 C 0.634537 -0.384644 -0.628174 C -1.437027 -0.818192 0.464935 O 1.968964 -0.310532 -0.265686
C -2.465179 -0.166046 -0.456604 H -1.801102 -0.796875 1.505310 H 0.409546 0.360397 -1.424591 H -1.295853 -1.882217 0.184082 H 0.473740 -1.405365 -1.023529 C -2.740860 1.292526 -0.110123 C 2.372300 0.989120 0.116669 H -1.811905 1.882202 -0.134659 H 1.861465 1.320526 1.036041 H -3.455017 1.746811 -0.814056 H 3.455017 0.948502 0.297852 H -3.162735 1.387817 0.904190 H 2.170639 1.725372 -0.686539 H -3.395813 -0.758087 -0.394745 H -2.127594 -0.248489 -1.505310
=240
O -0.120529 -0.077576 0.281479 C 0.894012 0.069107 -0.680908 C -1.450714 0.054382 -0.193115 O 1.677338 -1.077042 -0.782990 C -1.907776 1.505630 -0.299042 H -2.080215 -0.486237 0.533356 H 1.526138 0.933640 -0.387054 H -1.561127 -0.458206 -1.168823 H 0.471344 0.240479 -1.685623 C -1.842346 2.253800 1.027313 C 2.416306 -1.347244 0.389954 H -0.824539 2.216660 1.444244 H 1.756165 -1.550888 1.249939 H -2.127823 3.310440 0.909210 H 3.030853 -2.234711 0.186325 H -2.520126 1.804321 1.771957 H 3.083527 -0.501205 0.649704 H -2.940170 1.508987 -0.692612 H -1.294174 2.025635 -1.057053
=270
O 0.152802 0.042618 0.424210 C 1.165451 0.035431 -0.543945 C -1.170074 -0.005707 -0.103439 O 1.591721 -1.251892 -0.881012 C -1.721298 1.378204 -0.424133 H -1.785797 -0.485535 0.675369 H 2.002136 0.617416 -0.110626 H -1.200012 -0.661880 -0.992600 H 0.838181 0.498123 -1.490189 C -1.778336 2.297852 0.790253 C 2.223221 -1.921158 0.190964 H -0.782639 2.395630 1.248718 H 1.548019 -2.035889 1.055695 H -2.132600 3.304230 0.518738 H 2.515839 -2.914291 -0.176102 H -2.459488 1.899445 1.560547 H 3.131577 -1.380478 0.523636 H -2.729065 1.249802 -0.858398 H -1.108322 1.840225 -1.219009
=289
C 2.867923 0.167517 -0.476096 H -2.433157 -1.356407 -0.647900 H 2.347588 0.472593 -1.399831 H -3.867469 -0.751898 0.222308 H 3.656764 0.896423 -0.245720 H -3.290344 0.082815 -1.239442 H 3.334073 -0.822728 -0.646512 H -2.579066 1.364123 0.807304 H -1.823238 -0.079232 1.476143
=300
O 0.018250 -0.379562 0.673355 C 1.269150 -0.271378 0.049973 C -1.092163 -0.287888 -0.220428 O 1.512817 -1.257111 -0.911407 C -1.565674 1.148102 -0.415833 H 2.004166 -0.317000 0.874374 H -1.891815 -0.890884 0.240463 H 1.376007 0.684357 -0.494812 H -0.833191 -0.753494 -1.185928 C 1.676270 -2.546951 -0.352600 C -2.005203 1.819458 0.880219 H 0.788635 -2.861191 0.222672 H -1.190598 1.805008 1.620132 H 1.832809 -3.243607 -1.187378 H -2.299362 2.867249 0.713638 H 2.558319 -2.584457 0.315659 H -2.867203 1.296524 1.327300 H -2.396942 1.134384 -1.143417 H -0.761520 1.736832 -0.892456
=330
O 0.286575 0.098633 0.902771 C 1.392715 0.153961 0.027802 C -0.972504 -0.234665 0.329651 O 1.321900 -0.699646 -1.072205 C -1.566620 0.867020 -0.542923 H 2.276840 -0.056519 0.657730 H -1.621094 -0.418945 1.201508 H 1.486100 1.166260 -0.408005 H -0.908157 -1.173309 -0.245712 C 1.645767 -2.043732 -0.766373 C -1.738129 2.192902 0.189529 H 0.987700 -2.463226 0.015198 H -0.778427 2.541245 0.601242 H 1.519730 -2.624985 -1.690125 H -2.128143 2.976364 -0.478700 H 2.694824 -2.134766 -0.426453 H -2.439011 2.094269 1.035217 H -2.541672 0.508347 -0.918900 H -0.931656 0.999573 -1.436005
g
+
TOH
=0
O 0.420410 -1.258118 0.355804 C -0.574234 -0.715729 -0.463181 C 1.796143 -1.051483 0.013000 O -0.933838 0.597824 -0.118759 O 2.032394 -0.311295 -1.132629 H -1.443802 -1.388474 -0.344086 H 2.281326 -0.592484 0.896240 H -0.257797 -0.669600 -1.514526 H 2.228058 -2.050140 -0.165085 C -1.551056 0.685028 1.149780 C 2.128800 1.092850 -0.927292 H -0.889130 0.318405 1.953079 H 1.180023 1.512300 -0.557312 H -1.784851 1.743958 1.325546
H 2.370834 1.536407 -1.902710 H -2.492355 0.101868 1.177917 H 2.943161 1.329681 -0.217606
=30
O 0.488708 -1.246506 0.518692 C -0.284378 -0.895630 -0.600479 C 1.896103 -1.059021 0.422119 O -0.861282 0.374527 -0.486618 O 2.314500 -0.024887 -0.399597 H -1.077209 -1.664581 -0.672989 H 2.238785 -0.928787 1.465515 H 0.318878 -0.869492 -1.519302 H 2.351990 -1.969360 -0.007126 C -1.846954 0.438248 0.524979 C 2.176926 1.271133 0.165237 H -1.427002 0.208771 1.519302 H 1.117310 1.551620 0.268265 H -2.245392 1.461990 0.525528 H 2.671875 1.969376 -0.523361 H -2.675690 -0.267883 0.321442 H 2.675674 1.326859 1.151184
=60
O 0.559998 -1.088776 0.574722 C 1.830856 -1.089020 -0.035629 C -0.529190 -1.093475 -0.320984 O 2.082672 -0.006348 -0.868759 O -1.095047 0.168625 -0.496231 H 2.542023 -1.130325 0.810913 H -1.275024 -1.792007 0.105270 H 1.954498 -1.980865 -0.676224 H -0.214844 -1.429596 -1.321991 C 2.139481 1.236359 -0.195389 C -1.802460 0.612976 0.644058 H 1.150925 1.531250 0.191132 H -1.143494 0.704300 1.525009 H 2.474823 1.980865 -0.930084 H -2.220764 1.599350 0.401520 H 2.862625 1.207596 0.642685 H -2.632767 -0.075745 0.895508
=60
O 0.594360 -1.127579 0.440109 C -0.572754 -1.066406 -0.349091 C 1.803421 -1.086578 -0.283691 O -1.140808 0.206284 -0.383408 O 1.990768 0.056793 -1.050110 H -1.282410 -1.791046 0.094940 H 2.588974 -1.197418 0.487473 H -0.355026 -1.332764 -1.395767 H 1.856567 -1.926193 -1.000061 C -1.736832 0.571564 0.845169 C 2.123856 1.242447 -0.290436 H -0.999252 0.599106 1.666092 H 1.179367 1.509445 0.209839 H -2.166473 1.573685 0.711258 H 2.396423 2.041351 -0.993347 H -2.546967 -0.130783 1.123398 H 2.922272 1.145737 0.470703
=81
H 0.553643 -1.857415 1.076760 H 0.553643 -1.857415 -1.076760 C -0.609207 1.018638 2.043747 C -0.609207 1.018638 -2.043747 H -0.289873 1.727768 1.260748 H -0.289873 1.727768 -1.260748 H -1.638868 1.256290 2.343467 H -1.638868 1.256290 -2.343467 H 0.056921 1.141979 2.920488 H 0.056921 1.141979 -2.920488
=90
O -0.360886 -1.136337 0.655380 C -1.661469 -1.124969 0.111938 C 0.679077 -1.176804 -0.294235 O -1.982330 0.000031 -0.636871 O 1.119675 0.080017 -0.704224 H -2.327362 -1.234222 0.988892 H 1.500595 -1.738632 0.189072 H -1.796448 -1.979080 -0.576233 H 0.347504 -1.696289 -1.209518 C -2.067459 1.187317 0.123184 C 1.883850 0.742111 0.282532 H -1.091034 1.473892 0.546692 H 1.306442 0.905487 1.209518 H -2.407532 1.979080 -0.557861 H 2.177994 1.714981 -0.134232 H -2.798218 1.085678 0.949326 H 2.798218 0.170242 0.535751
=100
O -0.468903 -1.088776 0.651184 C -1.816010 -1.089020 0.235352 C 0.475937 -1.093475 -0.395676 O -2.188202 -0.006348 -0.551392 O 1.009674 0.168625 -0.652634 H -2.394241 -1.130325 1.177719 H 1.276581 -1.792007 -0.084335 H -2.032974 -1.980865 -0.379913 H 0.017090 -1.429596 -1.339233 C -2.144867 1.236359 0.122986 C 1.877869 0.612976 0.370575 H -1.110031 1.531250 0.359131 H 1.356323 0.704300 1.339249 H -2.585114 1.980865 -0.554092 H 2.255722 1.599350 0.068878 H -2.736191 1.207596 1.058731 H 2.736206 -0.075745 0.496536
=120
O -0.618149 -0.945816 0.013397 C 0.486816 -0.548264 -0.776672 C -1.878967 -0.682526 -0.552536 O 1.277618 0.383453 -0.112503 O -2.127625 0.665421 -0.794418 H 0.150574 -0.061707 -1.704330 H -2.600403 -1.109665 0.169083 H 1.077332 -1.459686 -1.003311 H -1.992218 -1.178604 -1.533112 C 1.949478 -0.161209 1.005798 C -2.156281 1.455200 0.381287 H 2.603134 -1.004807 0.709152 H -1.166382 1.493576 0.864090 H 2.571900 0.638977 1.428802 H -2.452194 2.467941 0.076370 H 1.241806 -0.516724 1.773926 H -2.896866 1.067184 1.107193
=147
O 0.060975 -0.532551 0.538762 C 0.865364 -0.491570 -0.632094 C -1.249053 -0.979537 0.312900 O 1.772493 0.548702 -0.548977 O -2.011985 -0.108661 -0.466352 H 0.239258 -0.294599 -1.515804 H -1.683964 -1.108861 1.321253 H 1.388008 -1.468537 -0.736614 H -1.265957 -1.943917 -0.226752 C 2.745590 0.363123 0.460451 C -2.248903 1.136768 0.165169 H 3.306706 -0.579729 0.308343 H -1.306755 1.665500 0.385545 H 3.444005 1.208016 0.390871 H -2.852006 1.737926 -0.528293 H 2.292548 0.346566 1.465711 H -2.811694 1.005012 1.109724
=150
O -0.419174 -0.475037 0.335464 C 0.521439 -0.243088 -0.704559 C -1.754211 -0.331512 -0.068359 O 1.696640 0.256943 -0.176666 O -2.101044 0.979172 -0.400375 H 0.137070 0.519043 -1.399887 H -2.352463 -0.706039 0.782745 H 0.699966 -1.201767 -1.241531 H -1.975693 -0.929200 -0.971375 C 2.387878 -0.674332 0.632904 C -2.055161 1.861053 0.706833 H 2.622345 -1.599060 0.070007 H -1.045532 1.906464 1.147842 H 3.328110 -0.196106 0.939072 H -2.337402 2.855591 0.336441 H 1.807175 -0.944550 1.530533 H -2.772263 1.553268 1.492523
=180
O -0.330017 -0.069031 0.347458 C 0.852661 -0.051300 -0.439484 C -1.499374 0.016602 -0.415298 O 1.955475 -0.138885 0.381821 O -1.682739 1.261795 -1.022751 H 0.937714 0.899673 -0.989288 H -2.323288 -0.214340 0.285004 H 0.808182 -0.896927 -1.165955 H -1.491653 -0.714432 -1.245575 C 2.073212 -1.386551 1.039000 C -1.952942 2.293228 -0.092194 H 2.116608 -2.220215 0.310974 H -1.135986 2.408081 0.640305 H 3.013184 -1.360107 1.606339 H -2.061356 3.224014 -0.665146 H 1.233551 -1.563751 1.730896 H -2.894257 2.099091 0.458130
=201
H -1.086472 2.499374 0.780563 H 2.920151 -2.017838 1.194626 H -2.175598 3.172241 -0.479080 H 1.148529 -1.952240 1.477081 H -2.844300 2.143509 0.830276
=210
O -0.164932 0.022507 0.680618 C 0.891525 -0.015594 -0.265060 C -1.446075 0.013748 0.119644 O 1.989639 -0.655487 0.276993 O -1.778900 1.199585 -0.539703 H 1.225998 1.003647 -0.515976 H -2.132843 -0.184341 0.963700 H 0.528839 -0.525208 -1.187164 H -1.540649 -0.779282 -0.645218 C 1.781647 -2.033463 0.513611 C -1.931168 2.296570 0.340363 H 1.520523 -2.567215 -0.421661 H -1.012589 2.485397 0.921875 H 2.726578 -2.437347 0.900833 H -2.157349 3.176361 -0.276947 H 0.982712 -2.203888 1.254318 H -2.766785 2.131104 1.048111
=240
O -0.107300 0.092834 0.783997 C 1.007553 -0.004500 -0.082000 C -1.342346 -0.256271 0.216522 O 1.956375 -0.900253 0.392746 O -1.843796 0.706558 -0.660187 H 1.514771 0.970840 -0.114502 H -2.021255 -0.411652 1.075745 H 0.660019 -0.280777 -1.100403 H -1.266937 -1.181229 -0.381561 C 1.526886 -2.243973 0.388153 C -2.214935 1.907516 -0.010788 H 1.218735 -2.568817 -0.625931 H -1.364212 2.363358 0.523804 H 2.379944 -2.855865 0.711105 H -2.567902 2.598618 -0.787964 H 0.686417 -2.410110 1.084869 H -3.033707 1.734894 0.714569
=270
O -0.138290 -0.169128 0.662476 C -1.239349 0.002365 -0.197205 C 1.132538 0.035934 0.081223 O -1.471893 1.336655 -0.537491 O 1.712600 -1.103989 -0.472961 H -2.097290 -0.428970 0.350937 H 1.071182 0.850220 -0.669189 H -1.106583 -0.522614 -1.155228 H 1.787735 0.330353 0.911758 C -1.909088 2.120483 0.556625 C 1.347458 -1.423889 -1.796921 H -1.174713 2.119995 1.379807 H 0.398071 -1.987762 -1.849609 H -2.039383 3.146439 0.186722 H 2.144104 -2.060120 -2.210068 H -2.877762 1.754745 0.949081 H 1.257538 -0.517670 -2.426636
=330
O -0.224167 -1.240326 0.171066 C -0.853043 -0.388428 -0.742813 C 1.173187 -1.058746 0.384613 O -1.025589 0.923950 -0.274445 O 1.866058 -0.569550 -0.716400
H -1.830811 -0.864624 -0.938782 H 1.326477 -0.399292 1.262436 H -0.272858 -0.297714 -1.672165 H 1.552017 -2.066986 0.612656 C -1.922729 1.011154 0.814667 C 2.208115 0.807053 -0.643524 H -1.587952 0.402451 1.672165 H 1.319458 1.440857 -0.487976 H -1.968521 2.066986 1.114334 H 2.678497 1.064987 -1.602524 H -2.938126 0.677429 0.524811 H 2.938141 0.993439 0.165878
=355
O -0.124862 -1.243411 0.209030 C -0.782265 -0.546215 -0.808168 C 1.240345 -0.923981 0.503880 O -1.359866 0.662755 -0.384840 O 1.839575 0.001243 -0.334092 H -1.568435 -1.236833 -1.165309 H 1.278922 -0.590958 1.559542 H -0.099185 -0.276917 -1.625854 H 1.804667 -1.864497 0.395443 C -2.413985 0.476610 0.538184 C 1.735040 1.352811 0.096409 H -2.074353 -0.048993 1.447167 H 0.685076 1.682831 0.140175 H -2.786564 1.473209 0.811770 H 2.280384 1.959208 -0.639606 H -3.243038 -0.103424 0.087487 H 2.208944 1.486332 1.086574
t
TOH
=0
O -0.245026 -1.099121 0.299713 C 1.105362 -0.715836 0.283386 C -1.169724 -0.392563 -0.496400 O 1.321960 0.367386 -0.570267 O -1.644897 0.773956 0.100998 H 1.709091 -1.591171 -0.044098 H -1.991455 -1.116119 -0.654587 H 1.408264 -0.453995 1.320984 H -0.728546 -0.084396 -1.452194 C 2.667221 0.773727 -0.579697 C -2.421112 0.528152 1.253906 H 3.340897 -0.033478 -0.929916 H -1.842010 0.004837 2.034424 H 2.745895 1.624954 -1.268829 H -2.747162 1.503983 1.639343 H 3.006256 1.095581 0.424744 H -3.317184 -0.080200 1.018082
=7
H 2.676453 1.181702 -1.476730 H -2.601303 0.320587 2.251419
=30
O -0.275820 1.147815 -0.206608 C 1.082017 0.857524 -0.365886 C -0.978164 0.468381 0.813976 O 1.368949 -0.458443 0.009122 O -1.546300 -0.728631 0.394911 H 1.697906 1.554166 0.252087 H -1.761115 1.183618 1.131884 H 1.317915 1.039095 -1.433985 H -0.319195 0.213369 1.656380 C 2.749286 -0.721594 0.010695 C -2.553018 -0.552898 -0.578778 H 3.296637 -0.052388 0.704872 H -2.155680 -0.091473 -1.498935 H 2.881878 -1.760819 0.339887 H -2.949158 -1.549637 -0.815958 H 3.195269 -0.610286 -0.997440 H -3.379830 0.079947 -0.198230
=60
O 0.036514 -0.983582 1.160156 C 1.135208 -1.025696 0.312271 C -1.227676 -0.958008 0.528122 O 1.161835 0.095169 -0.526855 O -1.656052 0.301285 0.136444 H 1.114639 -1.951600 -0.312759 H -1.915833 -1.393784 1.278320 H 2.026596 -1.061493 0.969315 H -1.218216 -1.575455 -0.386871 C 2.217606 0.035934 -1.451477 C -1.834335 1.190903 1.218674 H 2.145050 -0.855103 -2.107925 H -0.882217 1.397232 1.735016 H 2.156769 0.938065 -2.074829 H -2.230789 2.126480 0.801712 H 3.208511 0.015320 -0.954468 H -2.558258 0.791031 1.956604
=90
O -0.582809 -1.206848 1.161148 C 0.600708 -1.207214 0.436737 C -1.762222 -1.130417 0.386932 O 1.044128 0.113953 0.257889 O -1.906006 0.037750 -0.345520 H 0.467728 -1.702682 -0.551926 H -2.575806 -1.257095 1.125931 H 1.342590 -1.779083 1.029663 H -1.788742 -1.948685 -0.355194 C 2.238144 0.173813 -0.479721 C -2.021149 1.198532 0.458084 H 2.115936 -0.232895 -1.503906 H -1.095291 1.383759 1.024689 H 2.524750 1.231476 -0.554260 H -2.205597 2.038940 -0.224609 H 3.061310 -0.381195 0.014709 H -2.871155 1.114838 1.163010
=91
O 0.319206 -1.159414 -0.571397 C 1.402135 -0.897661 0.297471 C -0.938693 -0.925948 -0.033838 O 1.525010 0.424688 0.695330 O -1.325364 0.398252 -0.300836 H 2.288232 -1.242986 -0.267919 H -1.637845 -1.631115 -0.526809 H 1.294823 -1.477706 1.231796
H -0.949155 -1.113436 1.063927 C 1.801132 1.313315 -0.372825 C -2.591704 0.694760 0.230202 H 0.961310 1.353897 -1.083880 H -3.381469 0.035089 -0.183501 H 1.950897 2.306157 0.072357 H -2.825835 1.733060 -0.040718 H 2.722776 1.018070 -0.911155 H -2.611775 0.603975 1.335063
=120
O -0.445541 -1.298126 0.902542 C 0.506546 -1.077866 -0.092453 C -1.784012 -1.226410 0.470108 O 1.264114 0.036407 0.296173 O -2.151764 0.022110 -0.019775 H 0.027405 -0.898956 -1.077423 H -2.373398 -1.510010 1.361710 H 1.166229 -1.969833 -0.161591 H -1.981903 -1.935532 -0.353119 C 2.297318 0.315277 -0.614639 C -2.081024 1.048538 0.956497 H 1.910156 0.566086 -1.622803 H -1.048447 1.189911 1.313766 H 2.850723 1.180481 -0.225510 H -2.433075 1.969849 0.473404 H 2.999832 -0.536316 -0.718552 H -2.735168 0.823318 1.820862
=150
O -0.451157 -0.812408 0.895950 C 0.456024 -0.803574 -0.171387 C -1.796722 -0.780365 0.495789 O 1.599274 -0.162994 0.305191 O -2.177429 0.425690 -0.092148 H 0.031204 -0.259552 -1.041336 H -2.367523 -0.980331 1.420822 H 0.697250 -1.848343 -0.478195 H -2.019531 -1.558044 -0.256668 C 2.629303 -0.148056 -0.650467 C -2.129089 1.517883 0.809326 H 2.337875 0.398727 -1.569809 H -1.114182 1.664032 1.214294 H 3.487930 0.362793 -0.194580 H -2.432053 2.411118 0.246796 H 2.939941 -1.171295 -0.943283 H -2.830200 1.369720 1.653412
=166
O -0.681595 -0.712357 0.569427 C 0.468826 -0.613663 -0.225296 C -1.868668 -0.581497 -0.165115 O 1.524780 -0.446075 0.664566 O -2.086914 0.707855 -0.654648 H 0.390396 0.249283 -0.921387 H -2.668869 -0.889816 0.531800 H 0.601395 -1.544876 -0.827500 H -1.870026 -1.237946 -1.054382 C 2.757980 -0.332413 0.000763 C -2.329849 1.651733 0.372818 H 2.784531 0.541519 -0.680740 H -1.486496 1.708313 1.081223 H 3.529953 -0.202759 0.770950 H -2.465988 2.627518 -0.112427 H 2.997314 -1.238159 -0.591995 H -3.248779 1.399811 0.936966
=180
C 0.469604 -0.392487 -0.389877 C -1.846268 -0.565018 -0.136002 O 1.624680 -0.589539 0.357697 O -2.196243 0.762878 -0.392731 H 0.393967 0.660202 -0.739868 H -2.557297 -1.041626 0.562805 H 0.450607 -1.059357 -1.286270 H -1.880005 -1.072357 -1.117813 C 2.780182 -0.225418 -0.354126 C -2.435272 1.506700 0.787842 H 2.767426 0.843552 -0.647186 H -1.551559 1.520721 1.448059 H 3.637711 -0.400100 0.309158 H -2.675522 2.532883 0.478989 H 2.913620 -0.832214 -1.272324 H -3.291779 1.092575 1.354462
=210
O -0.689148 -0.191345 0.689743 C 0.495422 -0.243530 -0.052292 C -1.853333 -0.221283 -0.086319 O 1.428833 -0.880173 0.763184 O -2.051895 0.932724 -0.847870 H 0.846954 0.778107 -0.316986 H -2.675339 -0.374542 0.636475 H 0.332458 -0.809097 -0.999817 H -1.821823 -1.051208 -0.815613 C 2.720490 -0.851059 0.210617 C -2.354767 2.068481 -0.060211 H 3.081253 0.185120 0.051682 H -1.554886 2.287445 0.667892 H 3.389100 -1.352203 0.923279 H -2.462433 2.918442 -0.747513 H 2.773376 -1.385605 -0.759247 H -3.304443 1.931931 0.492554
=240
O -0.355072 -0.150742 0.856200 C 0.708344 0.067612 -0.020020 C -1.628632 -0.008850 0.282333 O 1.457642 -1.114182 -0.064896 O -1.959442 1.312576 -0.018661 H 1.336685 0.897308 0.367706 H -2.324921 -0.441406 1.023697 H 0.342102 0.350937 -1.030700 H -1.698776 -0.556992 -0.673004 C 2.624390 -0.967728 -0.834000 C -2.138397 2.115631 1.132629 H 3.288544 -0.174332 -0.434891 H -1.229675 2.141891 1.757889 H 3.160812 -1.925461 -0.798721 H -2.369415 3.131363 0.784592 H 2.401077 -0.725861 -1.892975 H -2.979828 1.748184 1.751373
=270
O -0.091217 -0.065842 0.882568 C 0.948547 0.110825 -0.024887 C -1.370529 0.034454 0.295258 O 1.289673 -1.143524 -0.558731 O -1.719666 1.341583 -0.039246 H 1.802856 0.535217 0.538406 H -2.062408 -0.392288 1.043381 H 0.663055 0.817734 -0.832535 H -1.417084 -0.543137 -0.641830 C 2.293365 -1.044724 -1.537567 C -1.929825 2.168137 1.090134 H 3.232910 -0.620178 -1.129500 H -1.029572 2.230209 1.724792
H 2.498581 -2.061096 -1.900192 H -2.179123 3.169693 0.714676 H 1.979218 -0.417252 -2.396255 H -2.770660 1.796448 1.707077
=286
O -0.223030 -0.974941 0.225539 C -0.949927 -0.347433 -0.811856 C 0.862118 -0.223771 0.665921 O -1.727503 0.720282 -0.364877 O 1.877393 -0.276160 -0.305788 H -1.572569 -1.149539 -1.246794 H 0.571754 0.832435 0.853415 H -0.265130 0.064963 -1.567489 H 1.196460 -0.686060 1.614057 C -2.811671 0.315844 0.449162 C 2.941471 0.594204 -0.012040 H -2.469658 -0.231737 1.343800 H 2.608247 1.649149 0.060056 H -3.338841 1.227436 0.761521 H 3.669482 0.508704 -0.830247 H -3.514305 -0.330319 -0.112045 H 3.447734 0.328453 0.937619
=330
O -0.010651 -0.152863 1.140640 C 1.196930 -0.167023 0.430786 C -1.202576 -0.269775 0.395279 O 1.085831 -0.932785 -0.733795 O -1.536728 0.889984 -0.306946 H 1.954239 -0.587967 1.122100 H -1.967361 -0.510788 1.156235 H 1.500519 0.869125 0.157593 H -1.126740 -1.066422 -0.354034 C 2.210052 -0.806259 -1.567780 C -1.893158 1.964966 0.537079 H 3.134903 -1.168030 -1.076691 H -1.074860 2.235535 1.226852 H 2.024551 -1.418640 -2.460342 H -2.119141 2.824234 -0.109314 H 2.371307 0.243973 -1.881226 H -2.791809 1.725494 1.139359
g
–
TOH
=0
O -0.169665 0.950891 0.552777 C 1.012425 1.047024 -0.238635 C -0.724009 -0.312426 0.805596 O 1.520437 -0.160467 -0.700036 O -1.539666 -0.788831 -0.222746 H 1.762243 1.592558 0.366119 H -1.308165 -0.172407 1.735344 H 0.756854 1.646288 -1.128535 H 0.040273 -1.088135 0.950285 C 2.555149 -0.707198 0.094781 C -2.706300 -0.015662 -0.405219 H 2.233265 -0.904770 1.133889 H -2.469105 1.032873 -0.655639 H 2.845135 -1.659408 -0.370293 H -3.267200 -0.466881 -1.235135 H 3.437965 -0.041676 0.123112 H -3.343702 -0.021622 0.501761
=17
O -1.485648 -0.831879 -0.024905 H 1.808116 1.512068 0.359967 H -1.410969 0.278092 1.712605 H 0.947290 1.631791 -1.217276 H 0.009948 -0.756205 1.289811 C 2.511883 -0.782398 0.122620 C -2.641456 -0.169657 -0.491149 H 2.264949 -0.827446 1.199851 H -2.392681 0.772924 -1.008416 H 2.685635 -1.805261 -0.239216 H -3.140050 -0.848375 -1.196512 H 3.445895 -0.202239 0.002252 H -3.340147 0.060965 0.338182
=60
O -0.154996 1.347861 -0.148513 C 1.206515 1.002883 -0.309769 C -0.893106 0.661064 0.825116 O 1.478306 -0.313611 -0.660621 O -1.275449 -0.633844 0.474673 H 1.760629 1.265162 0.619675 H -1.783454 1.295731 0.995986 H 1.544752 1.638566 -1.139868 H -0.321291 0.556200 1.766058 C 1.750202 -1.213488 0.396642 C -2.090504 -0.686664 -0.680221 H 0.823960 -1.576820 0.870324 H -1.548122 -0.336500 -1.573106 H 2.284726 -2.067579 -0.043731 H -2.380384 -1.737019 -0.817394 H 2.402454 -0.749271 1.161089 H -3.004789 -0.074482 -0.553946
=90
O 0.091195 -1.226920 -0.360496 C -1.280304 -0.979544 -0.126599 C 1.002406 -0.839209 0.630497 O -1.749678 0.250616 -0.569724 O 1.404275 0.497417 0.562196 H -1.500436 -1.120883 0.954281 H 1.874723 -1.506792 0.499079 H -1.806601 -1.738208 -0.722716 H 0.570785 -0.969898 1.639427 C -1.679512 1.306644 0.372115 C 2.120933 0.797522 -0.622320 H -0.638818 1.559963 0.630361 H 1.500092 0.641482 -1.519751 H -2.165183 2.175968 -0.092515 H 2.417354 1.853092 -0.559676 H -2.230525 1.051287 1.298468 H 3.031134 0.172609 -0.704930
=92
O 0.083155 -1.213270 -0.371988 C -1.286339 -0.976807 -0.114700 C 1.006028 -0.848121 0.616798 O -1.773128 0.245449 -0.559903 O 1.415871 0.486988 0.566027 H -1.484964 -1.111626 0.971122 H 1.873140 -1.518593 0.466983 H -1.818616 -1.743415 -0.695234 H 0.582529 -0.992338 1.627227 C -1.675152 1.313262 0.366034 C 2.131905 0.798234 -0.616035 H -0.627465 1.560340 0.601115 H 1.508992 0.655791 -1.514379 H -2.162533 2.180729 -0.100169 H 2.433333 1.851602 -0.541339 H -2.209308 1.074586 1.306665
H 3.039067 0.170183 -0.707662
=120
O -0.001956 -0.998273 -0.518022 C -1.305036 -0.949074 0.037285 C 1.080377 -0.971694 0.371394 O -2.030009 0.148979 -0.394845 O 1.561789 0.315206 0.630100 H -1.235767 -0.987990 1.145559 H 1.870537 -1.590741 -0.093287 H -1.855208 -1.826195 -0.337114 H 0.801407 -1.390252 1.353859 C -1.694732 1.352188 0.272065 C 2.223041 0.884480 -0.485246 H -0.610372 1.547924 0.245978 H 1.548586 0.980135 -1.353289 H -2.229338 2.164093 -0.239291 H 2.569670 1.881540 -0.181717 H -2.018689 1.323289 1.330813 H 3.098676 0.275498 -0.782358
=139
O -0.040960 -0.915058 -0.614909 C -1.190969 -0.929455 0.221022 C 1.180048 -1.038298 0.063942 O -2.121582 0.011171 -0.179792 O 1.616287 0.151509 0.653485 H -0.881088 -0.766356 1.274290 H 1.902333 -1.396391 -0.692052 H -1.694495 -1.905214 0.117788 H 1.113220 -1.770279 0.887765 C -1.751572 1.345137 0.103607 C 2.120810 1.078048 -0.288550 H -0.872844 1.661863 -0.482077 H 1.381288 1.310621 -1.073928 H -2.608877 1.976694 -0.166079 H 2.366476 1.998064 0.259167 H -1.525450 1.482382 1.178332 H 3.039569 0.695052 -0.773610
=150
O 0.014435 -0.863754 0.821136 C 1.153809 -0.923416 -0.028625 C -1.201828 -1.045563 0.146851 O 2.171555 -0.127777 0.461243 O -1.588013 0.048065 -0.633041 H 0.858063 -0.612900 -1.052032 H -1.944107 -1.256027 0.937881 H 1.552963 -1.952621 -0.039169 H -1.153702 -1.900833 -0.550888 C 1.913452 1.258286 0.373810 C -2.061050 1.138840 0.132416 H 1.118195 1.571243 1.070877 H -1.310745 1.489900 0.860900 H 2.846344 1.772995 0.641327 H -2.288452 1.952637 -0.569580 H 1.621674 1.551498 -0.653000 H -2.985275 0.872009 0.680679
=180
C 2.174454 0.528427 0.825912 C -2.189697 1.688980 0.221207 H 1.488373 0.659210 1.679382 H -1.290741 1.852631 0.839920 H 3.199783 0.410217 1.201782 H -2.435013 2.617554 -0.311783 H 2.127502 1.432938 0.188538 H -3.032500 1.426636 0.890091
=186
O 0.049630 -0.492053 0.622093 C 0.925198 -0.668219 -0.482729 C -1.255430 -0.923182 0.364415 O 2.212929 -0.347173 -0.108385 O -1.956397 -0.112898 -0.535394 H 0.576697 -0.044917 -1.332839 H -1.755160 -0.951085 1.350167 H 0.936458 -1.732119 -0.785363 H -1.258197 -1.931205 -0.090330 C 2.404142 1.033597 0.130339 C -2.279602 1.155649 -0.001295 H 1.835460 1.377971 1.010180 H -1.377707 1.725451 0.281281 H 3.477162 1.180553 0.313409 H -2.824492 1.705179 -0.780856 H 2.103402 1.638072 -0.747673 H -2.928771 1.062024 0.891131
=209
O 0.055381 -0.243405 0.569473 C 0.877899 -0.458632 -0.566139 C -1.203029 -0.846191 0.490933 O 2.209406 -0.430450 -0.197099 O -2.056505 -0.256729 -0.446963 H 0.660817 0.314367 -1.333015 H -1.623039 -0.781237 1.511870 H 0.683810 -1.461160 -0.988422 H -1.116255 -1.903550 0.179443 C 2.654648 0.852146 0.197608 C -2.472067 1.042542 -0.075075 H 2.154614 1.191049 1.120393 H -1.614998 1.725962 0.053688 H 3.735180 0.774696 0.379059 H -3.117273 1.418667 -0.880510 H 2.477095 1.601497 -0.598739 H -3.050917 1.025190 0.868987
=210
O -0.354584 -0.266098 0.331390 C 0.501495 -0.128876 -0.791245 C -1.717590 -0.212402 0.027115 O 1.677170 -0.823624 -0.577744 O -2.161316 1.054352 -0.364807 H 0.703568 0.947525 -0.973343 H -2.235611 -0.553223 0.942780 H 0.026352 -0.571198 -1.685333 H -1.960114 -0.879562 -0.820602 C 2.488556 -0.255402 0.431000 C -2.146606 1.995193 0.690475 H 2.006439 -0.311081 1.421417 H -1.134064 2.124664 1.110153 H 3.424469 -0.829926 0.451355 H -2.491714 2.951935 0.275635 H 2.722626 0.804321 0.208710 H -2.828796 1.692810 1.508835
=240
O -0.154480 -0.011826 0.352631 C 0.781677 0.154190 -0.696533
C -1.492813 0.190414 -0.014481 O 1.506210 -1.008835 -0.921707 O -1.802338 1.526535 -0.274185 H 1.461365 0.982529 -0.410858 H -2.088470 -0.204819 0.829208 H 0.272110 0.401123 -1.641235 H -1.739777 -0.354187 -0.942825 C 2.349243 -1.356689 0.157211 C -1.758911 2.340820 0.881393 H 1.771667 -1.587662 1.068253 H -0.763031 2.324448 1.356491 H 2.913467 -2.247879 -0.149506 H -1.992264 3.365784 0.563065 H 3.063644 -0.541885 0.388489 H -2.509537 2.018066 1.628815
=270
O -0.130447 -0.155594 0.575058 C 1.038116 -0.111160 -0.216812 C -1.316467 -0.021484 -0.174500 O 1.431335 -1.370331 -0.665237 O -1.519516 1.273239 -0.650452 H 1.816833 0.339096 0.427460 H -2.127853 -0.333481 0.508102 H 0.882141 0.508759 -1.112610 H -1.296616 -0.671082 -1.065018 C 1.852692 -2.224792 0.378677 C -1.798859 2.206207 0.375824 H 1.048218 -2.401062 1.112625 H -0.978973 2.263062 1.111877 H 2.139236 -3.179794 -0.082016 H -1.924179 3.185974 -0.104340 H 2.729584 -1.806427 0.910950 H -2.733582 1.946106 0.909470
=286
O 0.000000 0.000000 0.712641 C 0.000000 1.175293 -0.069694 C 0.000000 -1.175293 -0.069694 O 1.235126 1.434819 -0.663257 O -1.235126 -1.434819 -0.663257 H -0.293853 1.984401 0.623558 H 0.293853 -1.984401 0.623558 H -0.723462 1.092527 -0.895829 H 0.723462 -1.092527 -0.895829 C 2.237242 1.788090 0.270301 C -2.237242 -1.788090 0.270301 H 2.404038 0.990659 1.014453 H -2.404038 -0.990659 1.014453 H 3.162983 1.953463 -0.297305 H -3.162983 -1.953463 -0.297305 H 1.974510 2.720605 0.806973 H -1.974510 -2.720605 0.806973
=300
H -2.025253 2.992859 0.405746 H 2.615768 -2.314072 -0.188278 H -2.697235 1.581253 1.286300
=330
O 0.153702 -0.024658 0.711349 C 1.324722 -0.084747 -0.094055 C -1.083557 -0.047791 0.044464 O 1.182495 -0.781433 -1.287521 O -1.428482 1.175278 -0.537354 H 2.098389 -0.529205 0.557739
