Supporting Information for "Mechanistic Insights into the Formation and Deconstruction of Phenyl Glycoside Linkages in Lignocellulosic Biomass" This file contains the Cartesian coordinates (in Angstroms) as well as the electronic energies, enthalpies and the free energies (in a.u. at 298K and 1 atm) of the optimized structures at the M06-2X/6-311++G(d,p) level of theory. The imaginary frequency (in cm^-1) associated with each transition state is also provided. Naming/Numbering of the reaction pathways will follow the main paper. Reaction Pathways for PG Formation via the Hemi-Acetal Mechanism M0/X0 M-TS1/X-TS1 M1/X1 M2/X2 M-TS2/X-TS2 M3/X3 M4/X4 M-TS3/X-TS3 M5/X5 Reaction Pathways for PG Formation via the Transglycosylation Mechanism M0/X0 M-TS1/X-TS1 M1/X1 M2/X2 M-TS2/X-TS2 M3/X3 Reaction Pathways for PG Formation via Electrophilic Addition of Mannose (First Number Denotes the Carbon Number of Mannose) 1A/2A/3A/4A/6A 1TS-1/2TS-1/3TS-1/4TS-1/6TS-1 1B/2B/3B/4B/6B 1C/2C/3C/4C/6C 1TS-2/2TS-2/3TS-2/4TS-2/6TS-2 1D/2D/3D/4D/6D Reaction Pathways for PG Formation via Electrophilic Addition of Xylose (First Number Denotes the Carbon Number of Xylose) 1A/2A/3A/4A 1TS-1 1A' 2TS-1/3TS-1/4TS-1 1B/2B/3B/4B 1C/2C/3C/4C 1TS-2/2TS-2/3TS-2/4TS-2 1D/2D/3D/4D Note: The barrier associated with the electrophilic addition of xylose at the carbon 1 position was determined via scanning the distance between the carbon 1 location on xylose and the oxygen at the carbon 4 location on lignin. Please refer to Figure S.X in the SI. Reaction Pathways for BE Formation via Nucleophilic Addition of Mannose BE1 BE2 TS-1 BE3 Reaction Pathways for BE Formation via Nucleophilic Addition of Xylose BE1 BE2 TS-1 BE3 Reaction Pathways for the Deconstruction of the PG Linkage M_O1-C4'/X_O1-C4' M_O1-C1/X_O1-C1 M_C2-OH/X_C2-OH M_C3-OH/X_C3-OH Note: Cleavage of each bond is associated with a reactant, TS and product. Nomenclature PG=Phenyl Glycoside BE=Benzyl Ether M=Mannose X=Xylose TS=Transition State --------------------------------------------------------------- Reaction Pathways for PG Formation via the Hemi-Acetal Mechanism --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- M0/X0 Electronic Energy (-840.36037732)/(-725.84349165) Enthalpy (-840.078571)/(-725.598322) Free Energy (-840.144575)/(-725.657686) Coordinates --------------------------------------------------------------------------------- O 0.6122970 0.3552310 0.3711230 O -0.6736020 -1.0519970 0.0914550 O -2.8642490 0.7567610 -0.4288910 O 2.7789810 -1.2836780 -0.9692040 O -2.6210960 -2.0761310 -0.3226090 O 2.5126680 1.5480610 -0.5071830 O -0.4094890 -2.1661500 1.2986890 O 0.3476850 1.4256310 1.2483340 O 2.0700750 -1.4277070 0.3727760 O -2.1059670 0.7174530 0.3675030 O -1.4995710 3.2393850 -0.3451560 C 1.7134350 -0.7132590 -0.2668840 C -1.7267100 0.1122780 0.0864620 C 1.4211110 0.7054200 -0.7566340 C -1.5141020 -1.2519850 -0.5668390 C 0.5203200 -1.6164130 -0.5342240 C -0.5568560 1.0420600 -0.1954170 C 0.1347640 1.2577480 -0.1480090 C -0.2195560 -1.8914320 -0.0644550 C -1.0532190 0.3317180 -0.3801650 C 0.9789950 -0.9807450 -0.2762850 H 1.9153300 -0.6881160 0.8144890 C -0.7083530 2.4163450 0.4569300 H 1.3062390 0.6651760 -1.8456710 H -1.8050410 -0.0220540 1.1741200 H 0.3133700 -1.6987830 -1.6022950 H -1.4606670 -1.1138720 -1.6522640 H -0.0988330 2.2190150 -0.6155950 H -0.3929980 1.1671750 -1.2711640 H -1.2787540 0.1822410 -1.4401130 H -0.0215670 -2.8051530 -0.6381390 H 3.5252620 -0.6726390 -0.9507090 H 1.1583030 -0.7361590 -1.3280390 H 2.5103910 1.7915790 0.4265940 H 0.2709790 2.8991970 0.5283660 H -0.2549200 2.1042940 1.5726690 H -1.1069960 2.2999430 1.4719270 H -2.9384990 0.4192980 -0.0578600 H -3.5980600 0.1289430 -0.4313150 O -0.2141480 -1.0273850 2.4940630 H -2.5376190 -2.4444810 0.5667440 H -0.7525210 -1.3585350 3.2209540 H 0.3264570 -2.6861890 1.6391630 H 0.0612050 -0.1178550 2.6796040 H 2.8684160 -1.1514370 -0.1236030 O -4.0900830 -0.1370200 -1.2114700 H -2.3822510 2.8530960 -0.4087810 H -4.6623740 0.4735440 -1.6867480 O 2.8156620 1.6035600 0.8282640 H -4.5754930 -0.9653800 -1.1513740 H 2.9141720 2.5632180 0.8535540 H -0.5824390 -1.0637930 1.1532540 H 3.2113240 1.2674770 1.6427540 H 0.6492960 -2.6098540 -0.1096730 O 3.7810130 -0.2594740 -1.2976220 H 4.3838440 -0.6268190 -1.9518350 H 4.1349500 0.5971380 -1.0395800 H 1.4391190 0.9270450 0.5131350 --------------------------------------------------------------------------------- M-TS1/X-TS1 Electronic Energy (-840.34326256)/(-725.81737118) Enthalpy (-840.067178)/(-725.577060) Free Energy (-840.131895)/(-725.636400) Frequency (-164.77)/(-115.82) Coordinates --------------------------------------------------------------------------------- O 0.5712800 0.9278170 -0.2619260 O 0.7089920 1.2187950 -0.2761380 O -2.9067410 0.2370580 0.1989990 O -2.8120140 1.7464600 0.0725260 O -2.3041730 -2.3211160 -0.1111800 O -3.0917570 -0.9089380 -0.1110090 O 0.0776590 -2.3652050 1.1813870 O -0.8462790 -1.6787350 1.2299670 O 2.2812630 -1.3548850 0.0568770 O 1.5600460 -1.5099440 0.0789120 O -2.4769790 2.9298040 -0.3174400 C -1.6424020 0.9846380 0.2168550 C -1.5315620 -0.0674210 0.2395970 C -1.8404330 -0.3767250 -0.4769250 C -1.2973940 -1.4087680 -0.4842200 C -0.5735320 1.8492920 -0.4270530 C -0.8460540 1.1223510 -0.4196240 C -0.7845150 -1.4490950 -0.1444660 C 0.0540240 -2.0863610 -0.1853970 C 0.6003890 -1.1888680 -0.6279230 C 1.2724540 -1.3646090 -0.6518490 H -1.4019030 0.8145320 1.2755080 C -1.2728160 2.4548410 0.2073620 H -1.8791690 -0.2240770 -1.5606260 H -1.1836900 -0.1530160 1.2793120 H -0.8126160 1.9840210 -1.4862500 H -1.4041050 -1.2601320 -1.5635010 H -1.0916180 -2.3397960 -0.7268390 H -1.1070180 1.1468370 -1.4846320 H 0.7553790 -0.8480400 -1.6556400 H 0.0530420 -3.0106540 -0.7948760 H -3.5750300 1.1688040 0.1914140 H 1.3022000 -0.9717640 -1.6725040 H -3.0223180 -1.2703100 0.7825520 H -0.5124170 3.2052550 -0.0337260 H -0.3146220 -2.4393150 1.4868620 H -1.3060270 2.3483170 1.3008870 H 2.6037770 -1.1722090 -0.3067230 H -3.4099740 -0.5820070 0.2870910 O 3.2484870 1.4824610 0.8602360 H -2.0840920 -2.6848480 0.7569420 H 3.7874230 2.0263630 1.4426760 H 0.8501840 -2.8865180 1.4237690 H 2.3456400 1.4765740 1.2044900 H 3.1543540 -0.6403060 -0.3008270 O 3.6214630 -0.5775090 -0.6542110 H -3.1658440 2.2884150 -0.1087550 H 4.4547900 -1.0597890 -0.7002930 O 2.8457910 2.1500300 0.8096290 H 3.7023610 0.2322770 -0.0772240 H 3.1938410 2.8912040 1.3153880 H 1.3574620 1.7289650 -0.7755900 H 2.0230640 1.8622510 1.2262000 H -0.5781110 2.8258260 0.0604960 O 3.8872630 0.2662720 -0.6097480 H 4.8371650 0.1012310 -0.6234900 H 3.6626080 1.0672400 -0.0528770 H 1.0219010 1.6201030 -0.7623850 --------------------------------------------------------------------------------- M1/X1 Electronic Energy (-840.35809347)/(-725.83286563) Enthalpy (-840.078849)/(-725.589602) Free Energy (-840.142650)/(-725.648406) Coordinates --------------------------------------------------------------------------------- O 0.0471050 -1.3869980 0.4458720 O -0.3647910 1.7070980 0.5564370 O -2.7115580 0.6408810 -0.5580490 O 3.0172820 1.1332020 -0.4177970 O -1.1544190 2.7624830 -0.3250350 O 2.5487730 -1.4950050 -0.3550030 O 1.3616920 1.6135750 -0.8229440 O -0.2205100 -1.5118120 -0.9095820 O 2.5297350 0.1713700 1.1420540 O -1.9186970 -0.8355990 1.0836020 O -3.5708360 -1.8259040 0.3285830 C 1.6805470 0.7346850 -0.2795880 C -1.3477730 0.3762850 -0.3337660 C 1.6472010 -0.6704780 0.3542000 C -0.7295910 1.6045430 0.3654520 C 1.0678090 1.8445940 0.5595410 C -1.3199640 -0.9228110 0.4677350 C 0.2984750 -1.4006120 0.4146420 C 0.7986520 1.6714960 0.4865830 C -0.7526260 -0.8689100 1.3740850 C 1.4814500 0.6886660 1.4225890 H 1.1820250 0.6988380 -1.2629280 C -2.2572950 -1.9884320 -0.1149280 H 2.0481370 -0.5981350 1.3706680 H -0.8370990 0.2075890 -1.2975490 H 1.4423270 1.7910490 1.5851950 H -1.1613030 1.6814570 1.3686180 H 0.5461550 -2.4008600 0.7978460 H -1.6184020 -0.7310280 1.5045490 H -0.3935900 -0.5855850 2.3785880 H 0.9945960 2.6597120 0.9268040 H 3.5441450 0.3705130 -0.6854500 H 0.9991170 0.5371480 2.4036370 H 2.1605830 -1.7194800 -1.2098690 H -1.9253860 -2.9672860 0.2444680 H -0.6525620 -2.3644960 -1.0318850 H -2.1784600 -1.9892620 -1.2102760 H -3.8949650 -0.2283170 0.4037010 H -2.8139820 1.5721070 -0.7921500 O -1.6821360 0.6580590 -1.3810250 H -0.6493780 2.8412520 -1.1440960 H -1.2166240 -0.2218650 -1.3587130 H 2.1285680 2.1941280 -0.8849020 H -1.1900050 1.2180590 -0.6990250 H 4.0608890 -1.2152580 0.4530330 O -3.9229850 0.3550720 -0.3648930 H -3.9114360 -1.0043100 -0.0421490 H -4.8190540 0.4016650 -0.7114730 O 1.7584850 -0.9513150 -1.4174690 H -2.6548180 0.5244760 -1.0339350 H 1.7255190 0.0404630 -1.3454300 H -0.7646960 2.3907680 1.1053110 H 1.0423100 -1.2670530 -0.7794270 H 1.3590200 2.7995850 0.1207720 O 3.8568440 -1.7159450 -0.3467550 H 4.6510180 -2.1442850 -0.6802370 H 2.6762040 -1.2782120 -1.0454160 H 0.1279620 -2.1808270 0.9884770 --------------------------------------------------------------------------------- M2/X2 Electronic Energy (-1262.31750040)/(-1147.78715694) Enthalpy (-1261.887331)/(-1147.393217) Free Energy (-1261.976370)/(-1147.477239) Coordinates --------------------------------------------------------------------------------- O 4.3244950 -1.3565430 1.7221380 O 5.0002930 -1.0636100 1.6163670 O 3.3909800 0.6573710 -1.2115720 O 3.9530680 0.5723610 -1.4402890 O 1.8125590 -1.6021180 -0.3367840 O 2.3720490 -1.6086190 -0.3845970 O 1.2258330 1.9649480 0.1561010 O 1.7927710 1.9783740 -0.0020350 O -0.8340210 0.8929780 1.4049050 O -0.2063550 0.9311370 1.3432910 O 6.0306000 0.2622310 -1.0407920 C 3.9917100 0.2023410 -0.0674580 C 3.4050720 0.1982460 0.1297420 C 2.6109750 -0.3715600 0.2343220 C 2.0173180 -0.4009150 0.3570830 C 5.0851730 -0.8127210 0.2322650 C 4.4974630 -0.8421610 0.4197870 C 1.5119190 0.6300600 -0.2620200 C 0.9405210 0.6260240 -0.1446000 C 0.2764470 0.2201240 0.4376530 C -0.3180910 0.2042480 0.4989690 H 4.1526970 1.0778470 0.5715130 C 5.9056720 -0.2759970 0.2676930 H 2.5476170 -0.5373350 1.3119700 H 3.5399410 1.0396020 0.8262850 H 4.9233710 -1.7190030 -0.3603090 H 1.8995550 -0.6257080 1.4188290 H 1.3673650 0.4369260 -1.3306400 H 4.3738150 -1.6841290 -0.2647310 H -0.0986420 -0.7893030 0.2524340 H 0.8343520 0.4605250 -1.2219470 H 4.8369380 0.7777000 -1.7607710 H -0.6894630 -0.7981960 0.2724460 H 2.6109200 -1.5353370 -1.3173860 H 6.6236240 -1.0821940 0.4388250 H 2.5281060 2.2246190 -0.5780490 H 6.0680370 0.5078780 1.0212590 H 5.6465340 -1.7265250 1.8708480 H 4.3054240 0.7506050 -1.5209060 C -2.4284110 0.4174360 -0.6987330 H 2.0984360 -1.4746650 -1.2507720 C -3.3332690 1.3362530 -0.1885910 H 1.9875820 2.2043100 -0.3905800 C -2.6806560 -0.9652730 -0.5930210 H 6.9451950 0.4825080 -1.2337510 C -4.5156850 0.8953560 0.4099180 H 4.6755670 -0.7348620 2.3681560 C -3.8629630 -1.3973190 -0.0025440 C -2.9861910 0.4425300 -0.7301160 C -4.7785400 -0.4650340 0.4986570 C -3.9047700 1.3547830 -0.2327510 C -1.9503380 -3.1717290 -1.0874110 C -3.2485250 -0.9409370 -0.6635830 O -1.6968070 -1.7723010 -1.0580640 C -5.1100620 0.9074940 0.3129260 H -3.1044930 2.3934070 -0.2623840 C -4.4535520 -1.3792780 -0.1258450 H -5.2263150 1.6175270 0.7910630 C -5.3824820 -0.4529660 0.3621860 H -4.0814090 -2.4538460 0.0742040 C -2.5078800 -3.1402840 -1.1748020 H -5.7011670 -0.8158550 0.9438420 O -2.2519610 -1.7425890 -1.1096790 H -2.8321980 -3.3896090 -1.6944020 H -3.6684330 2.4120770 -0.2751790 H -1.0724910 -3.6238860 -1.5409710 H -5.8304940 1.6250490 0.6842420 H -2.0854260 -3.5663670 -0.0766920 H -4.6794470 -2.4360690 -0.0803490 O -1.2436680 0.7801060 -1.2633870 H -6.3223010 -0.8083930 0.7658190 H -1.1527330 1.7586630 -1.2506760 H -3.3673210 -3.3438500 -1.8179230 O -2.0919390 -0.1854540 2.4790100 H -1.6148770 -3.5866080 -1.6038700 H -2.2594230 -0.0322220 3.4149900 H -2.6813620 -3.5532760 -0.1773070 H -2.9486040 -0.1959790 2.0194430 O -1.7811610 0.8103070 -1.2443380 O -0.6529010 3.3072540 -0.6693670 H -1.6829850 1.7876320 -1.2054240 H -0.6561570 4.1820400 -1.0663000 O -2.7651610 -0.2505250 2.4406400 H 0.2112720 3.1800060 -0.2502780 H -2.9761660 -0.1119980 3.3699580 H -1.0318740 0.4932690 1.8334750 H -3.6004040 -0.2593650 1.9432660 H 6.0558510 -0.3783030 -0.0405840 O -1.1788840 3.3168320 -0.5853270 H -1.1502360 4.1893470 -0.9861670 H -0.3245970 3.1667180 -0.1525780 H -1.6766340 0.4451890 1.8499080 --------------------------------------------------------------------------------- M-TS2/X-TS2 Electronic Energy (-1262.31730956)/(-1147.78700412) Enthalpy (-1261.887698)/(-1147.393671) Free Energy (-1261.974450)/(-1147.475597) Frequency (-110.37)/(-107.14) Coordinates --------------------------------------------------------------------------------- O 4.2814600 -1.2994830 1.7782520 O 4.9488030 -1.0331890 1.6727510 O 3.4055830 0.6073780 -1.2447950 O 3.9726840 0.5280610 -1.4464360 O 1.8151800 -1.6291150 -0.3295630 O 2.3716210 -1.6356210 -0.3730180 O 1.2147910 1.9495170 0.0217390 O 1.7826710 1.9583010 -0.1145400 O -0.7808340 0.8762650 1.3944540 O -0.1590310 0.9138180 1.3369810 O 6.0411550 0.2172790 -1.0088270 C 3.9765410 0.1893680 -0.0641710 C 3.3893070 0.1922960 0.1115850 C 2.5893370 -0.3793860 0.2166410 C 1.9977900 -0.4022710 0.3268600 C 5.0646170 -0.8152090 0.2852440 C 4.4783070 -0.8327610 0.4613250 C 1.4994210 0.6007540 -0.3324170 C 0.9279920 0.5983600 -0.2308240 C 0.2522700 0.2179400 0.3724660 C -0.3407140 0.2042790 0.4235380 H 4.1203260 1.0801330 0.5574800 C 5.8881620 -0.2683690 0.3173810 H 2.4988650 -0.5159300 1.2964990 H 3.5063570 1.0573220 0.7819240 H 4.9184760 -1.7359710 -0.2887430 H 1.8562830 -0.5913880 1.3927080 H 1.3725060 0.3751250 -1.3957090 H 4.3708740 -1.7004120 -0.1930900 H -0.1158650 -0.7981420 0.2208180 H 0.8370600 0.3954010 -1.3018290 H 4.8646320 0.7265560 -1.7482930 H -0.7043750 -0.8075440 0.2366900 H 2.6314250 -1.5862620 -1.3016260 H 6.6039590 -1.0647290 0.5366460 H 2.5321990 2.1775260 -0.6833540 H 6.0321400 0.5455360 1.0422460 H 5.5864830 -1.6926810 1.9559750 H 4.3267270 0.6903460 -1.5365460 C -2.3956060 0.4354360 -0.6285440 H 2.1211480 -1.5307480 -1.2404950 C -3.2619390 1.3688970 -0.0825130 H 1.9871770 2.1619430 -0.5213510 C -2.7032910 -0.9382010 -0.5977550 H 6.9590150 0.4347480 -1.1889510 C -4.4694210 0.9497960 0.4807160 H 4.5978320 -0.6425950 2.4071930 C -3.9092200 -1.3471410 -0.0391030 C -2.9555340 0.4566770 -0.6512570 C -4.7884740 -0.4012400 0.4982780 C -3.8340150 1.3839110 -0.1142160 C -2.0489860 -3.1479810 -1.1724540 C -3.2728510 -0.9151100 -0.6627600 O -1.7501600 -1.7589760 -1.0957530 C -5.0630390 0.9610300 0.3971350 H -2.9844190 2.4167970 -0.0992010 C -4.5002420 -1.3277460 -0.1556930 H -5.1532940 1.6811300 0.8918330 C -5.3913770 -0.3876450 0.3724500 H -4.1734590 -2.3956250 -0.0158170 C -2.6095610 -3.1166180 -1.2589850 H -5.7289840 -0.7339870 0.9194490 O -2.3082350 -1.7307120 -1.1458220 H -2.9328210 -3.3171220 -1.7919210 H -3.5489780 2.4298810 -0.0973790 H -1.1829080 -3.6133140 -1.6350100 H -5.7558290 1.6877120 0.8014740 H -2.2037900 -3.5692980 -0.1756140 H -4.7719010 -2.3745530 -0.1658670 O -1.1798500 0.7778920 -1.1555980 H -6.3481400 -0.7229450 0.7530420 H -1.0830880 1.7622140 -1.1642000 H -3.4720840 -3.2702600 -1.9116880 O -2.0320720 -0.2676400 2.4953810 H -1.7295980 -3.5769510 -1.6998020 H -2.1518280 -0.2437270 3.4502810 H -2.8004360 -3.5555730 -0.2760800 H -2.9098580 -0.2160990 2.0849170 O -1.7204000 0.8019980 -1.1282240 O -0.6337770 3.3127100 -0.7021930 H -1.6167330 1.7863930 -1.1150610 H -0.6457660 4.1460050 -1.1804180 O -2.6967990 -0.3363380 2.4594340 H 0.2512180 3.2024050 -0.3222140 H -2.8538130 -0.3390100 3.4090670 H -0.9493170 0.4743800 1.8413750 H -3.5585380 -0.2774060 2.0174790 H 6.0406580 -0.3851520 0.0245670 O -1.1651420 3.3215190 -0.6282240 H -1.1442810 4.1469800 -1.1195620 H -0.2875810 3.1888800 -0.2365990 H -1.5857040 0.4262920 1.8592060 --------------------------------------------------------------------------------- M3/X3 Electronic Energy (-1262.32464578)/(-1147.79440635) Enthalpy (-1261.893405)/(-1147.399419) Free Energy (-1261.979829)/(-1147.481335) Coordinates --------------------------------------------------------------------------------- O 4.1530990 -0.8249630 2.0387510 O 4.8518280 -0.5283580 1.8742110 O 3.3772470 0.2309590 -1.4035090 O 3.9232990 0.0485960 -1.5810030 O 1.7664410 -1.7235400 0.0200490 O 2.3095590 -1.7438570 0.0557910 O 1.1611410 1.7940800 -0.6727660 O 1.7104340 1.7393410 -0.8304910 O -0.5543990 1.0517670 1.3273560 O 0.0717150 1.0855490 1.2576650 O 6.0064410 -0.0518020 -0.9831670 C 3.8861140 0.1160940 -0.1555150 C 3.3050710 0.1750370 0.0165510 C 2.4928180 -0.3569410 0.2416800 C 1.9070570 -0.3545190 0.3261850 C 4.9749310 -0.7305080 0.4847330 C 4.3884280 -0.7062200 0.6523930 C 1.4105190 0.3747520 -0.5822870 C 0.8494310 0.4202710 -0.4943780 C 0.1050810 0.2850210 0.1756890 C -0.4777630 0.2921810 0.2172030 H 4.0119880 1.1498250 0.1852450 C 5.7992280 -0.1751190 0.4179080 H 2.3648320 -0.1631490 1.3076900 H 3.3951270 1.1866320 0.4412690 H 4.8378360 -1.7812880 0.2098790 H 1.7186920 -0.2539140 1.3955760 H 1.2868080 -0.1588990 -1.5301910 H 4.3118730 -1.7150860 0.2416720 H -0.1694950 -0.7548020 0.3596310 H 0.7579970 -0.0695990 -1.4686040 H 4.8251490 0.1597870 -1.8974710 H -0.7437670 -0.7571840 0.3549230 H 2.5916200 -1.9679120 -0.8393660 H 6.5108050 -0.8731150 0.8662090 H 2.4710550 1.7486520 -1.4263950 H 5.9076250 0.8028070 0.9080930 H 5.4654080 -1.0988020 2.3426980 H 4.3093900 0.2494470 -1.6693260 C -2.2959350 0.4563620 -0.3588610 H 2.1024590 -1.8636820 -0.8739980 C -3.0503520 1.4119370 0.2900210 H 1.9516200 1.8142530 -1.2318810 C -2.7418950 -0.8539160 -0.5681430 H 6.9279870 0.1379060 -1.1747330 C -4.3232700 1.0659740 0.7446120 H 4.3771280 0.0029930 2.4763840 C -4.0125770 -1.1869420 -0.1042210 C -2.8642330 0.4628750 -0.3787020 C -4.7902150 -0.2272610 0.5446780 C -3.6444390 1.3960030 0.2721870 C -2.2992810 -3.0256010 -1.4102790 C -3.2943450 -0.8445830 -0.6347710 O -1.8789760 -1.6835730 -1.1804910 C -4.9276250 1.0299750 0.6801730 H -2.6425970 2.4045470 0.4443880 C -4.5755400 -1.1981120 -0.2170980 H -4.9373010 1.8035130 1.2442840 C -5.3788540 -0.2607130 0.4332750 H -4.4019000 -2.1856670 -0.2467690 C -2.8076830 -2.9924720 -1.5134570 H -5.7787570 -0.5024720 0.8914480 O -2.4078710 -1.6519620 -1.2423220 H -3.1824380 -3.0468450 -2.0526550 H -3.2483370 2.3869520 0.4636640 H -1.4689860 -3.5134020 -1.9127380 H -5.5615360 1.7500220 1.1805110 H -2.5066290 -3.5315190 -0.4644450 H -4.9530420 -2.1954310 -0.3965960 O -0.9912900 0.7554650 -0.8024400 H -6.3750400 -0.5513530 0.7437100 H -0.8705470 1.8194860 -0.9633200 H -3.6713300 -3.0079120 -2.1820530 O -1.7571270 -0.3763240 2.6111950 H -1.9577650 -3.4611630 -2.0010520 H -1.6964670 -0.7904250 3.4769690 H -3.0377670 -3.5208300 -0.5852860 H -2.6944600 -0.2238930 2.4412630 O -1.5504110 0.7817780 -0.7758620 O -0.5752480 3.1489940 -0.9995750 H -1.4285610 1.8521320 -0.9178980 H -0.7349340 3.6644420 -1.7977110 O -2.4131920 -0.4719720 2.5721710 H 0.3880850 3.1053280 -0.8459480 H -2.3749950 -0.9299610 3.4167990 H -0.5598600 0.7149490 1.9068090 H -3.3464890 -0.3229750 2.3785790 H 5.9524000 -0.3919610 0.1151680 O -1.1170710 3.1694670 -0.9381240 H -1.2568760 3.6876360 -1.7381500 H -0.1548960 3.1013200 -0.7732130 H -1.2041030 0.6519930 1.9399780 --------------------------------------------------------------------------------- M4/X4 Electronic Energy (-1262.33091045)/(-1147.80468474) Enthalpy (-1261.899831)/(-1147.410993) Free Energy (-1261.986270)/(-1147.493040) Coordinates --------------------------------------------------------------------------------- O -0.9013140 1.4663900 1.9314230 O -2.8029370 -0.0454120 -1.8183420 O -0.4358420 3.6038370 -0.8832040 O -4.5223270 -1.9064840 0.7375220 O -1.9437260 1.7119400 -2.2011550 O -2.7289610 -0.8646130 2.5211810 O -2.6015680 0.1539690 0.3840580 O -1.7645310 1.1452990 0.0523790 O -0.9412060 -2.0279250 0.5766500 O -0.4397840 -1.1586500 -1.0894570 O 1.2988820 4.2759590 1.1511960 C -3.6477320 -0.8957510 0.3112400 C -0.9816870 2.5121740 -0.1748900 C -2.3600480 -0.9717190 1.1568500 C -1.0833600 1.3221670 -1.1427990 C -3.4830530 -1.1494720 -1.1816020 C -0.1184320 2.3037830 1.0672110 C -1.2425470 0.0360960 0.8182870 C -1.5294300 -0.0215520 -0.5616650 C -0.0401010 -0.5904820 0.1174870 C -0.3835630 -0.8684540 0.0039850 H -4.1000440 0.0984820 0.4571270 C 0.2172780 3.6296200 1.7578240 H -1.9608140 -1.9845570 1.0538650 H -1.9936340 2.7663360 0.1793970 H -2.9240690 -2.0720930 -1.3419980 H -0.1032240 1.1787820 -1.6039990 H -0.8746020 0.4624540 1.7527770 H 0.8260100 1.8090610 0.8037170 H 0.4016350 -1.3404180 0.7845330 H -1.9504950 -0.5991360 -1.3895140 H -4.5267330 -1.9261350 1.7014180 H 0.2052930 -0.3363980 0.7546320 H -3.0763420 0.0179630 2.6954540 H 0.5220270 3.4142180 2.7871600 H -2.2128880 0.7722980 -0.8255970 H -0.6804040 4.2598890 1.7985320 H -2.0289340 -0.4010320 -2.2730340 H -0.8853070 3.6710220 -1.7340340 C 2.2187460 0.1963340 0.2715180 H -2.8419640 1.7965780 -1.8605950 C 2.8202670 1.0774030 1.1521280 H -2.2315740 0.6073710 1.1737130 C 2.9364280 -0.8811390 -0.2664610 H 1.0255390 4.5337220 0.2637970 C 4.1554740 0.9065690 1.5080290 H -0.5347280 1.4668600 2.8211220 C 4.2665400 -1.0539410 0.0988970 C 1.7911930 -1.0662830 -0.9447020 C 4.8692000 -0.1585360 0.9812420 C 2.4787620 -0.3100760 -1.8774290 C 2.9736630 -2.7917750 -1.7001010 C 2.4796970 -1.7259820 0.0831040 O 2.2561380 -1.7013650 -1.1239870 C 3.8626150 -0.1862870 -1.7953440 H 2.2285320 1.8924340 1.5541580 C 3.8607730 -1.5928490 0.1681750 H 4.6252430 1.5970750 2.1960350 C 4.5452530 -0.8226870 -0.7703880 H 4.8443430 -1.8760010 -0.3004440 C 2.4142580 -3.2245650 1.9439100 H 5.9065980 -0.3065380 1.2531070 O 1.7228930 -2.4741430 0.9488820 H 3.3247060 -3.4742380 -0.9234690 H 1.9160780 0.1585060 -2.6762850 H 2.2698690 -3.3081170 -2.3485750 H 4.3969700 0.4027010 -2.5291260 H 3.8152360 -2.4257160 -2.2913430 H 4.4148790 -2.0914190 0.9514730 O 0.9083580 0.4381430 -0.1123740 H 5.6211840 -0.7316940 -0.6927260 H 0.3663030 -1.5372650 -1.4744020 H 2.9514090 -2.5610290 2.6249070 O -0.1949700 2.9672640 -0.1381920 H 1.6529020 -3.7722100 2.4947500 H 0.6423240 2.6332740 -0.4798170 H 3.1076220 -3.9285030 1.4793850 H -1.0669770 1.9906320 -0.0651760 O 0.4224280 -1.2038390 -1.0927670 O -0.7056740 5.4156060 -1.0509300 H -0.1784670 -2.5654210 0.8466730 H -0.6280880 6.2038610 -0.5059980 O -3.5404550 -2.0494860 0.7762780 H -1.0035320 5.7046210 -1.9177760 H -2.6728020 -2.5034800 0.6972830 H -0.3917020 3.8604820 -0.5044320 H -3.2569450 -1.0227060 0.6195130 H -4.4735740 -1.2413100 -1.6239030 O -5.4185840 -3.0324910 -0.6713110 H -6.2439880 -3.3382750 -0.2826120 H -5.4301910 -3.2735600 -1.6022560 H -4.2484100 -2.4289490 0.1727460 --------------------------------------------------------------------------------- M-TS3/X-TS3 Electronic Energy (-1262.28190229)/(-1147.76145967) Enthalpy (-1261.852236)/(-1147.367389) Free Energy (-1261.941383)/(-1147.452049) Frequency (-172.04)/(-193.97) Coordinates --------------------------------------------------------------------------------- O -2.4101780 1.4614690 -1.0019270 O -1.9628590 0.6801160 1.3742960 O -4.1943300 -1.2781660 0.3600060 O -4.3098130 -1.1643590 -0.5915240 O -2.7118190 -0.7347220 2.6688260 O -2.3707630 -3.1056200 -0.6058450 O -1.1068640 1.6504280 1.3342660 O -0.8374990 -1.7219110 1.7944290 O 0.2713770 1.1448980 -1.2267350 O -0.5029620 0.7469860 -1.0087840 O -4.0271510 -1.5081650 -2.3758430 C -3.1960630 -1.0507670 0.2638090 C -3.2624550 -0.2187480 0.3990510 C -1.9955510 -1.7546320 -0.3947910 C -2.1462850 -0.6151380 1.3781030 C -3.0562930 0.4405140 0.4985170 C -2.7988020 0.0870040 -1.0255540 C -0.6785120 -1.7125390 0.4170990 C -0.8894930 0.2731310 1.4516790 C 0.3760520 -0.7560910 -0.0746800 C 0.2359100 -0.2242120 0.5504080 H -3.3885840 -1.5485820 1.2247910 C -3.8890030 -0.1443660 -2.0732700 H -1.8445000 -1.3350110 -1.3913890 H -3.7492240 0.6958650 0.7703210 H -2.9004940 0.9254010 -0.4705640 H -1.8337370 -1.6325120 1.1128350 H -0.1733290 -2.6611560 0.1673260 H -1.9441740 -0.5461800 -1.3030010 H 0.8312280 -0.9734310 -1.0361220 H -0.4789420 0.1079270 2.4551910 H -4.3835570 -2.0832200 -0.8735150 H 0.1050020 -0.9692280 -0.2281650 H -2.4470240 -3.5469190 0.2493420 H -3.5847040 0.3611820 -2.9920760 H -1.1940740 -0.8610640 2.0654210 H -4.8282660 0.3070410 -1.7340660 H -1.8724900 1.6317800 1.5022380 H -4.4588300 -1.4905070 1.2624090 C 2.2788890 0.4565280 0.4321820 H -2.9578760 0.1415880 2.9892520 C 2.4384650 1.7866510 0.7571180 H -1.6190770 1.8014250 0.5086010 C 3.2802340 -0.3001520 -0.1857850 H -4.4301340 -1.9345850 -1.6122530 C 3.6356770 2.4179680 0.4333910 H -1.6961310 1.5871670 -1.6384050 C 4.4747190 0.3437750 -0.4996710 C 2.5334680 -0.4349630 0.2636030 C 4.6409750 1.6922140 -0.1921730 C 3.4874770 0.5005800 -0.0749350 C 4.0603290 -2.4427590 -0.8643020 C 2.6611020 -1.8044010 0.0152850 O 2.9960170 -1.6008020 -0.4220850 C 4.6343370 0.0601240 -0.7274630 H 1.6384430 2.3002870 1.2768050 C 3.8227650 -2.2261750 -0.6273630 H 3.7837630 3.4601720 0.6826010 C 4.7914180 -1.2948190 -0.9948730 H 5.2794610 -0.2027710 -0.9723190 C 1.8349080 -4.0113110 0.3502460 H 5.5785980 2.1734900 -0.4404850 O 1.6466570 -2.5966230 0.4280650 H 4.8898020 -2.4102770 -0.1550400 H 3.3096530 1.5403800 0.1758720 H 3.6476760 -3.4469190 -0.9024310 H 5.4003030 0.7689270 -1.0119650 H 4.3999310 -2.1455620 -1.8588420 H 3.9777540 -3.2756850 -0.8374970 O 1.0819310 -0.1765340 0.8222580 H 5.6863670 -1.6438110 -1.4947480 H 0.0090910 1.0733340 -1.7586320 H 2.7229350 -4.3067990 0.9122030 O -1.5547730 3.0544580 0.0209460 H 0.9499330 -4.4528350 0.7995030 H -0.8025450 1.5389610 -0.5039840 H 1.9187860 -4.3300090 -0.6906250 H -1.1409650 3.9159790 0.1222410 O 1.3981450 0.0373970 0.9672320 O -4.0301300 3.1776900 -1.1618210 H 0.9199920 0.8715110 -1.8859130 H -4.5249700 3.9329740 -1.4918560 O 1.1858980 3.0313730 0.2956780 H -4.5970690 2.4097590 -1.2835230 H 0.6465840 1.9588310 -0.7802070 H -2.4239940 3.2041490 -0.4047310 H 0.5585180 2.9661990 1.0274700 H -3.9911160 0.8041790 0.9334210 O 1.7313420 5.7019420 -0.0796830 H 2.4175360 6.1956930 0.3770370 H 1.2386890 6.3413520 -0.6007620 H 1.3723630 3.9781690 0.1504090 --------------------------------------------------------------------------------- M5/X5 Electronic Energy (-1262.34003724)/(-1147.81500146) Enthalpy (-1261.909728)/(-1147.420712) Free Energy (-1261.996958)/(-1147.502274) Coordinates --------------------------------------------------------------------------------- O 0.9886410 -0.2323700 0.7604700 O 1.1009270 -0.2261160 1.2791070 O 4.4722990 -0.9806530 0.1251250 O 4.5460030 -1.3307860 1.3524700 O 3.5573940 -0.1489610 -2.4636230 O 4.1560450 -0.7407700 -1.4583440 O 1.2735220 1.3292160 -1.6339080 O 1.8960520 0.9877370 -1.1743350 O -0.7200300 1.6123930 1.7104480 O -0.6138200 1.8246330 1.6369520 O 3.7324640 -1.3876330 2.8354520 C 3.4598940 -0.6027130 0.8545030 C 3.2312120 -0.3548280 -0.0809270 C 3.1073170 -1.0361980 -0.5714320 C 2.6864070 -0.6459830 -1.4791540 C 2.2835760 -0.8623480 1.7883430 C 2.2651300 -0.8588530 0.9884050 C 1.7804020 -0.4189910 -1.0130640 C 1.2682300 -0.0897330 -1.6217610 C 0.7071760 -0.7564880 0.0189930 C 0.4048610 -0.6197620 -0.4790070 H 3.6895940 0.4761650 0.8604860 C 2.7165070 -0.5257610 2.4071780 H 3.0060680 -2.1274960 -0.5657120 H 3.3424280 0.7357260 0.0488800 H 2.1130340 -1.9406390 1.8812920 H 2.6600720 -1.7338710 -1.6079940 H 1.4907940 -0.8080610 -1.9910310 H 2.1518430 -1.9474940 0.9063750 H 0.5751810 -1.8420900 0.1089680 H 0.8408330 -0.3932750 -2.5793100 H 5.2633270 -1.2902980 0.7092560 H 0.3319310 -1.7137000 -0.5162350 H 4.0736000 0.1744330 -1.7511590 H 1.8708970 -0.6695920 3.0832930 H 2.1936980 1.3760290 -0.3421380 H 3.0209170 0.5298640 2.4560580 H 0.0925660 1.1498160 1.7633830 H 5.0392170 -0.8015010 -0.6351700 C -1.6086940 -0.9477830 -0.5011700 H 3.3474980 0.7777460 -2.6307460 C -1.5932210 -1.9758900 -1.4282930 H 1.6482080 1.6522330 -0.8048960 C -2.7710520 -0.6682690 0.2254850 H 4.4714980 -1.3275050 2.2187220 C -2.7300360 -2.7541400 -1.6271370 H 0.0293300 0.9795050 1.6148950 C -3.9086600 -1.4367650 0.0172370 C -1.9559010 -0.8883820 -0.6272410 C -3.8813310 -2.4802530 -0.9057320 C -2.0698750 -1.7661520 -1.6918290 C -3.8650330 0.6483690 1.9165450 C -2.9718430 -0.8031370 0.3306900 O -2.7086470 0.3737960 1.1198400 C -3.1886460 -2.5863030 -1.8044270 H -0.6931290 -2.1586190 -2.0045470 C -4.0940370 -1.6121410 0.2104830 H -2.7125180 -3.5590080 -2.3501360 C -4.1951670 -2.5040190 -0.8549900 H -4.8168470 -1.2387230 0.5695170 C -3.7843770 0.1614260 2.3813670 H -4.7734160 -3.0745670 -1.0561340 O -2.7895480 0.0970000 1.3541430 H -4.1230950 -0.2223250 2.5211440 H -1.2859540 -1.7973760 -2.4402120 H -3.5914620 1.4784050 2.5642010 H -3.2719740 -3.2734920 -2.6360890 H -4.7031540 0.9365510 1.2804910 H -4.8903180 -1.5630190 0.9402290 O -0.5057990 -0.1349740 -0.2968960 H -5.0731520 -3.1319840 -0.9352200 H -1.4231300 1.2782720 1.4140480 H -3.8828630 -0.8074670 2.8728900 O 0.1015040 2.9327950 -0.3914470 H -3.4294670 0.9020160 3.0947120 H -0.3386310 2.3722390 0.7286220 H -4.7400790 0.4796650 1.9627680 H 0.3825430 2.3084850 -1.0783510 O -0.8681260 -0.0384350 -0.5013750 O -0.7339410 5.2631800 -1.3979420 H -1.5303700 1.0421860 1.5514310 H -1.4975480 5.4601880 -1.9469770 O -0.4287240 3.0219590 -0.2402550 H -0.2343480 6.0800710 -1.3135340 H -0.6373520 2.2879100 0.8600610 H -0.2290460 3.7728660 -0.7802900 H -0.3193860 2.5178180 -1.0604530 H 2.4673080 -0.4488310 2.7776940 O -1.4140800 5.4658800 -0.6784070 H -0.8925560 6.2692120 -0.5963410 H -2.2903790 5.7325090 -0.9689850 H -0.8163250 3.9085000 -0.4159380 --------------------------------------------------------------------------------- ------------------------------------------------------------------------ Reaction Pathways for PG Formation via the Transglycosylation Mechanism ------------------------------------------------------------------------ --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- M0/X0 Electronic Energy (-1144.78477610)/(-1030.25295241) Enthalpy (-1144.443554)/(-1029.947932) Free Energy (-1144.522495)/(-1030.021927) Coordinates --------------------------------------------------------------------------------- O 1.7064170 -1.0131380 -1.2347270 O 2.0290010 -0.9980550 -1.6490310 O 3.5136930 0.7416140 1.3744960 O 4.1502860 0.8392310 0.6491780 O 1.0234650 0.3258790 2.6182280 O 1.8538750 0.3611960 2.2631480 O 0.0475660 -1.7655930 1.1864460 O 0.7328040 -1.7571750 0.9793270 O -0.4069160 -1.7538390 -1.4588580 O -0.0877680 -1.7596750 -1.5759300 O 4.9874220 0.5139800 -0.9693890 C 3.1101630 -0.0384260 0.2536130 C 2.5170670 -0.0930860 0.7930150 C 1.7788680 0.3946340 0.8441080 C 1.1303350 0.3688610 1.2015490 C 2.9870910 -0.0325130 -1.2596830 C 2.6265470 -0.0643610 -0.7261330 C 0.6459230 -0.4853290 0.3275820 C 0.0656420 -0.4923620 0.5334830 C 0.7231440 -0.6770720 -1.1960480 C 0.3506330 -0.6805310 -0.9653980 H 3.3319110 -1.0643310 0.5804550 C 4.0061020 -0.4697420 -1.2281710 H 1.5657400 1.4246160 0.5438950 H 2.6669540 -1.1320700 1.1208610 H 2.6960140 0.9703400 -1.6022760 H 0.9761360 1.4032510 0.8826190 H -0.3115660 -0.0024110 0.5503230 H 2.3877620 0.9451810 -1.0929530 H 0.3481190 0.2242550 -1.6865460 H -0.9064110 0.0040390 0.6243510 H 3.9666680 1.0609070 1.5689410 H 0.0584770 0.2258140 -1.5001390 H 1.6221090 -0.5438070 2.5077190 H 3.9565660 -0.6073450 -2.3095890 H -0.1835290 -1.9991270 1.1868350 H 4.2760490 -1.4334610 -0.7740960 H 0.2000980 -2.4967560 -1.0179720 H 3.2039760 0.9498340 2.2636990 C -1.4188000 2.2780000 -0.2471190 H 0.7339230 -0.5723670 2.8244000 O -2.0251180 1.3738120 0.3780250 H -0.8914640 -1.9989200 1.2619270 O -0.2809360 2.2062870 -0.7623950 H -0.2128170 -2.4945210 -0.8661670 C -2.1785330 3.6092820 -0.4021680 H 4.8698350 0.7963090 -0.0537290 H -2.5754670 3.9219960 0.5658710 C -1.8416330 2.2937030 -0.3102170 H -1.5334440 4.3838790 -0.8165310 O -2.5422070 1.3956430 0.2180830 H -3.0293810 3.4498240 -1.0702860 O -0.6370630 2.2125670 -0.6401200 H -1.7958650 -1.4977050 -1.2603190 C -2.5602300 3.6252500 -0.5956360 C -2.8552620 -1.3692680 0.3033000 H -3.1415530 3.9278080 0.2775580 O -2.7221560 -1.2773600 -1.0108860 H -1.8486170 4.4039080 -0.8694910 O -2.0397710 -1.9206450 1.0189040 H -3.2609200 3.4712110 -1.4209920 C -4.1153580 -0.7400210 0.8084760 H -2.1473290 -1.4727460 -1.3890510 H -4.3572690 -1.1330340 1.7934450 C -3.4038900 -1.3284170 0.0184310 H -3.8883730 0.3295200 0.8666550 O -3.0942040 -1.2371350 -1.2659160 H -4.9324700 -0.8958300 0.1045040 O -2.6992590 -1.8928190 0.8346960 H 3.9315620 -0.3089830 -1.7297930 C -4.7103610 -0.6802830 0.3517890 H -5.0872990 -1.0684800 1.2953190 H -4.4774180 0.3858900 0.4407100 H -5.4284170 -0.8248070 -0.4550260 --------------------------------------------------------------------------------- M-TS1/X-TS1 Electronic Energy (-1144.72931547)/(-1030.19900436) Enthalpy (-1144.392926)/(-1029.898652) Free Energy (-1144.469790)/(-1029.970384) Frequency (-442.17)/(-402.01) Coordinates --------------------------------------------------------------------------------- O 1.0546530 0.2158220 -1.3582190 O -1.1780290 0.2179260 1.7860090 O 3.5504490 -0.5599190 1.1901680 O -4.1563300 -0.4199950 -0.2230300 O 1.2582250 -0.9381120 2.6849860 O -2.1938800 -0.8466040 -2.1625070 O -0.4590520 -1.8111240 0.9563820 O -0.1917280 -1.7902340 -0.8124130 O -0.4550590 -1.8105500 -1.6208450 O 0.2977050 -1.8774380 1.7232890 O 4.6724600 0.2691350 -1.2218200 C -2.8006910 -0.5762060 0.1430540 C 2.2877320 -0.6314050 0.5460800 C -1.8718070 -0.1429970 -0.9780610 C 1.1742920 -0.1977670 1.4820150 C -2.5381380 0.3067220 1.3441990 C 2.3064700 0.2875670 -0.6621090 C -0.4301610 -0.4291330 -0.5435940 C -0.1589800 -0.4486280 0.7696250 C -0.2251840 -0.0230810 0.9423450 C -0.0584370 -0.0063280 -0.7184510 H -2.5904260 -1.6260260 0.3962760 C 3.3811680 -0.0729540 -1.6790970 H -2.0008280 0.9244870 -1.1616420 H 2.0981340 -1.6635540 0.2129950 H -2.7157560 1.3524120 1.0825740 H 1.2840570 0.8615420 1.7155490 H 0.2863280 0.1889930 -1.0867170 H 2.4261670 1.3247180 -0.3332810 H 0.7648980 0.2781340 1.2557300 H -0.9608960 0.1680800 1.1773240 H -4.1998580 -0.6822780 -1.1505420 H -0.9582800 0.3297280 -1.2135190 H -1.6093160 -1.6206830 -2.1524830 H 3.1972010 0.4906440 -2.5948490 H 0.8297100 -1.8712280 -0.9475870 H 3.3051800 -1.1427850 -1.9159930 H -0.0229530 -2.4334360 1.0009270 H 3.3970040 -0.8507420 2.0980710 C 0.7629870 2.5740330 -0.0874130 H 0.6692120 -1.6966470 2.5448570 O 1.8018860 1.9013270 -0.1591440 H -1.4890950 -1.8772350 0.8888940 O -0.3945620 2.1268170 0.1821610 H -0.2877900 -2.4003670 -0.8738990 C 0.8359370 4.0828670 -0.3455600 H 4.7513570 -0.0553710 -0.3164410 H 0.2001050 4.3319430 -1.1980270 C -1.1769520 2.5660890 0.1552010 H 0.4439560 4.6168630 0.5224860 O -2.2293230 1.9249960 0.0311370 H 1.8616890 4.3903450 -0.5442200 O -0.0019070 2.0839210 0.0868380 H 1.2965050 -1.8014360 1.5309260 C -1.2462460 4.0728040 0.4186830 C 2.9724740 -1.2459990 -0.1271280 H -0.7460480 4.2966080 1.3633400 O 2.7094890 -1.4023560 1.0910760 H -0.7073450 4.6013000 -0.3702750 O 2.2842410 -1.6897310 -1.0884180 H -2.2815070 4.4086680 0.4558650 C 4.1927910 -0.4182750 -0.4764690 H -1.4750790 -1.7205940 -1.6227730 H 4.5902680 -0.7085280 -1.4484730 C -3.4217790 -1.1874520 -0.3111750 H 3.8464960 0.6185880 -0.5243980 O -2.9277240 -1.3126630 -1.4596720 H 4.9495530 -0.5031160 0.3028080 O -2.9375330 -1.6686330 0.7508640 H -3.1499560 0.0196710 2.1979560 C -4.6793070 -0.3528050 -0.1817170 H -5.2562870 -0.6568670 0.6908690 H -4.3404090 0.6788580 -0.0476010 H -5.2748570 -0.4136910 -1.0920320 --------------------------------------------------------------------------------- M1/X1 Electronic Energy (-1144.78982080)/(-1030.25817052) Enthalpy (-1144.450868)/(-1029.955309) Free Energy (-1144.529730)/(-1030.029125) Coordinates --------------------------------------------------------------------------------- O 0.9588950 0.1034470 -1.2405260 O -1.1102800 0.0691630 1.6768270 O 3.6234780 -0.4907210 1.1621230 O -4.1906510 -0.4783240 -0.1774400 O 1.3410420 -0.9049180 2.7667920 O -2.2314690 -0.9281210 -2.2013280 O -0.4177030 -1.5763320 0.8754620 O -0.1508970 -1.5967230 -0.6535740 O -0.7310120 -2.8855490 -1.7375010 O 0.7631610 -2.8933410 1.8357430 O 4.5773980 0.1940420 -1.3692170 C -2.8101500 -0.6213630 0.1144740 C 2.3183560 -0.5839720 0.5983380 C -1.9608480 -0.1439370 -1.0524110 C 1.2747230 -0.1110310 1.5951460 C -2.4815700 0.2117070 1.3397680 C 2.2464970 0.2666510 -0.6620140 C -0.4817090 -0.2377740 -0.6797700 C -0.1088670 -0.2154380 0.9542720 C -0.2207010 0.4292650 0.6792190 C -0.1130920 0.4475040 -0.4319700 H -2.5634150 -1.6703560 0.3200820 C 3.2537490 -0.1612300 -1.7210970 H -2.2401530 0.8890770 -1.2857620 H 2.0986810 -1.6240950 0.3240860 H -2.7292680 1.2632630 1.1502410 H 1.5014970 0.9210350 1.8813260 H 0.1313810 0.2857350 -1.4246650 H 2.4247240 1.3200480 -0.4076700 H 0.7850940 0.1915350 1.0298860 H -0.8537900 0.3078470 1.5677060 H -4.3033920 -0.8239380 -1.0698930 H -1.0266970 0.1896490 -0.9703360 H -1.6197600 -1.6769620 -2.1238410 H 3.0143940 0.3498790 -2.6545100 H 0.8719420 -1.6394780 -0.8460030 H 3.1549520 -1.2410060 -1.8902320 H 0.1463290 -2.6168830 1.1477700 H 3.5546250 -0.8531410 2.0530570 C 0.6999870 2.5532880 0.0552090 H 0.7497770 -1.6511650 2.5782440 O 1.7384470 2.0541940 -0.2826820 H -1.4643000 -1.6282580 0.8526000 O -0.3578040 1.8731650 0.5105030 H -0.3089800 -2.6049300 -0.9167880 C 0.4068060 4.0333850 0.0248490 H 4.7176950 -0.1036040 -0.4622500 H -0.4796180 4.2194560 -0.5830630 C -1.1761890 2.5537260 -0.0212320 H 0.1959280 4.3806570 1.0373160 O -2.2515200 2.0345660 0.1022050 H 1.2643620 4.5618820 -0.3839420 O -0.0348680 1.8906560 -0.2453910 H 1.5197210 -2.3073880 1.6560840 C -0.9216710 4.0387290 0.0529810 C 2.9949000 -0.9633520 -0.2415610 H -0.1656600 4.2454730 0.8114970 O 2.7218460 -1.0226010 0.9706110 H -0.5347330 4.3856180 -0.9063140 O 2.2681150 -1.3850840 -1.1919920 H -1.8499950 4.5514520 0.2918590 C 4.2991100 -0.2867570 -0.6517130 H -1.5233640 -2.3204470 -1.7412710 H 4.6758590 -0.7079540 -1.5838690 C -3.4086850 -1.0073520 -0.1928870 H 4.0750510 0.7711460 -0.8110200 O -2.8815740 -1.0635320 -1.3175370 H 5.0385900 -0.3717410 0.1442190 O -2.8880070 -1.4026590 0.8956530 H -3.0473470 -0.1334570 2.2047270 C -4.7885740 -0.3697000 -0.0746560 H -5.3432100 -0.8015300 0.7584150 H -4.6338860 0.6943030 0.1222370 H -5.3382330 -0.4764610 -1.0094260 --------------------------------------------------------------------------------- M2/X2 Electronic Energy (-1566.75127200)/(-1452.21703137) Enthalpy (-1566.263292)/(-1451.765257) Free Energy (-1566.361377)/(-1451.860060) Coordinates --------------------------------------------------------------------------------- O 0.5090560 2.2038060 -0.1929350 O 0.8054380 2.4652810 0.1203260 O -2.9946780 1.4989510 -0.8410010 O -2.7821690 2.4514210 -0.4360940 O -1.6509050 -0.8012460 -2.0229530 O -1.9015130 0.1129760 -1.9678500 O 0.9095500 -0.8059550 -2.2672500 O 0.6105080 -0.3242290 -2.2677390 O 0.9613530 2.0267670 2.7291530 O 1.1942720 1.8622910 2.9691320 O -2.5803280 4.0630890 0.1076770 C -1.4789230 1.8999790 -0.4200830 C -1.6008930 1.2244680 -0.7467240 C -1.1245820 1.2617560 -1.7557000 C -1.0973180 0.4866950 -1.9749000 C -0.4894060 3.0094770 -0.1348820 C -0.8294240 2.5235090 -0.5801800 C 0.4134730 0.9864720 -1.8357640 C 0.4658290 0.4868250 -1.9926680 C 1.1218370 1.2342050 -0.4987440 C 1.0747760 1.0036850 -0.6825170 H -1.3983700 1.1512090 0.3743690 C -1.4025660 3.4053490 0.5240580 H -1.3896610 1.9913130 -2.5317910 H -1.4149870 0.6183470 0.1452260 H -0.4430030 3.7096050 -0.9797920 H -1.4575330 1.0395910 -2.8515430 H 0.8568020 1.6996780 -2.5448300 H -0.8218880 3.0943710 -1.5199400 H 0.9484400 0.4050760 0.1964340 H 0.8007070 1.1859560 -2.7713770 H -3.3841160 1.7028870 -0.3653780 H 1.0484390 0.2330600 0.0959550 H -1.3113000 -0.6600360 -1.9316170 H -0.6688450 4.1730650 0.7778480 H 1.3910300 -0.7724760 -1.8331520 H -1.5760640 2.7857810 1.4150830 H 0.9727510 2.2285520 2.1028980 H -3.4415080 0.6823960 -0.5903060 C 3.3790200 0.8201940 0.0973610 H -0.9328430 -1.4420590 -1.8796170 O 3.0872740 0.5205560 1.2265630 H 1.7325100 -1.0556540 -1.7582910 O 2.5053860 1.2938400 -0.8068130 H 0.7085970 2.2217800 1.8172510 C 4.7525240 0.7186060 -0.4954920 H -3.1805680 3.3667070 -0.1872420 H 4.7210200 -0.1131700 -1.2024120 C 3.3535810 1.1145050 -0.0356030 H 4.9996120 1.6332870 -1.0347480 O 3.0940470 0.9164530 1.1230300 H 5.4761790 0.5224460 0.2923040 O 2.4287040 1.2955370 -0.9937460 H 1.8687690 1.2156850 2.7310980 C 4.7358940 1.1856210 -0.6117600 C 2.5823900 -2.2762260 -0.1374560 H 4.8209490 2.0348170 -1.2897990 O 1.5295880 -2.6762280 0.4097610 H 5.4642470 1.2531000 0.1930140 O 2.6618470 -1.5144090 -1.1345300 H 4.8776100 0.2633260 -1.1796930 C 3.8994930 -2.7116900 0.4970100 H 1.7601680 1.5046180 2.5938210 H 4.6784290 -2.8007670 -0.2609300 C 3.0946940 -2.0429600 0.1820930 H 4.1915720 -1.9338580 1.2087430 O 2.0989380 -2.4753530 0.8080520 H 3.7747930 -3.6484980 1.0383610 O 3.0796540 -1.4692200 -0.9360130 C -1.5147570 -1.5745710 0.6525650 C 4.4501860 -2.1765250 0.8674100 C -0.8495150 -1.0105960 1.7405130 H 5.2462640 -2.2673990 0.1279970 C -2.8857180 -1.2754210 0.4654190 H 4.6125200 -1.2639430 1.4483970 C -1.5080250 -0.1336080 2.6079880 H 4.4536690 -3.0255700 1.5495990 C -3.5326570 -0.4013670 1.3274640 C -1.0977530 -1.9495040 0.8480860 C -2.8421600 0.1768900 2.4015800 C -0.5990750 -1.1194140 1.8516420 C -4.6236840 -1.2815720 -1.1295770 C -2.4906280 -1.9420790 0.5902670 O -3.4782960 -1.8933890 -0.5923120 C -1.4456760 -0.2596200 2.5586610 H 0.2007110 -1.2471270 1.8775120 C -3.3250490 -1.0832840 1.2923560 H -0.9467950 0.3325940 3.4085470 C -2.8019690 -0.2325720 2.2773730 H -4.5794450 -0.1656650 1.1744800 C -4.1224420 -2.5154230 -1.0139590 H -3.3550070 0.8719360 3.0554540 O -2.9105820 -2.8121400 -0.3664850 H -4.4163500 -0.2349790 -1.3770740 H 0.4685110 -1.1332450 2.0463520 H -4.8562350 -1.8221420 -2.0460440 H -1.0140560 0.4108090 3.2920500 H -5.4812490 -1.3472950 -0.4496270 H -4.3898300 -1.0766470 1.0887070 O -0.9302820 -2.3569290 -0.2577720 H -3.4632460 0.4423630 2.8078350 H 0.0527870 -2.4622380 -0.0574270 H -4.0974160 -1.4996720 -1.4232010 H -0.7836480 3.5593710 0.7600440 H -4.2101780 -3.2249680 -1.8354010 H -4.9839280 -2.6345000 -0.3465260 O -0.3390240 -2.7311370 0.0780460 H 0.6394130 -2.6185200 0.3073780 --------------------------------------------------------------------------------- M-TS2/X-TS2 Electronic Energy (-1566.69210798)/(-1452.16031792) Enthalpy (-1566.206527)/(-1451.711096) Free Energy (-1566.305269)/(-1451.805183) Frequency (-337.27)/(-330.29) Coordinates --------------------------------------------------------------------------------- O 0.0151120 -0.9977130 0.9072690 O -0.0580550 -0.5890350 1.5427750 O 2.9840630 -2.5189180 -0.5214900 O 2.7312100 -2.8897120 1.3958430 O 1.4606510 -0.9277070 -2.7112360 O 1.7170510 -2.2335820 -1.5110990 O -1.2114090 -1.1315800 -2.4779930 O -0.9705560 -2.0948580 -1.6036800 O -1.3092110 0.2923940 3.4122550 O -1.4791900 1.8383940 2.9140410 O 2.8342560 -2.8399560 2.2398880 C 1.7759520 -1.9744940 0.8858890 C 1.8404760 -1.6697290 -0.4609240 C 1.0294370 -2.5310200 -0.3333020 C 0.9781460 -1.7865490 -1.7200860 C 0.8197790 -1.6321830 2.0106190 C 1.0708980 -1.9803550 0.8134190 C -0.4602580 -2.0777940 -0.3182100 C -0.5246760 -1.5965700 -1.3705060 C -0.6512000 -0.7774960 0.4136350 C -0.7123500 -0.7675170 -0.1311870 H 2.2672300 -1.0447940 0.5791490 C 1.9016890 -1.7944790 2.0769230 H 1.0222600 -3.6228840 -0.2482210 H 2.1681050 -0.6292300 -0.3803330 H 0.2120200 -2.4860820 2.3229120 H 1.0876960 -2.8027870 -2.1120300 H -0.9993140 -2.7888520 0.3270190 H 0.6165030 -2.9769200 0.7972970 H -1.3243300 0.0149450 0.1338520 H -0.9045010 -2.5802170 -1.0528890 H 3.2772680 -3.1578760 0.6502910 H -1.4882250 -0.0398350 0.0322010 H 1.5772750 -1.2830640 -1.6821020 H 1.2342980 -1.8116410 2.9403000 H -1.6664730 -1.4190790 -1.7102450 H 2.3847290 -0.8072640 2.0334360 H -0.6886460 1.3296640 2.7157670 H 3.4300100 -2.3207530 -1.3514800 C -3.4994960 -0.4945900 0.9509520 H 1.2169920 -0.0240630 -2.4348450 O -3.1908440 0.7207150 1.0074040 H -1.9754880 -0.5899330 -2.2057850 O -2.7022070 -1.4564960 1.1086510 H -0.5088990 0.1563590 2.8983540 C -4.9391890 -0.8348200 0.5845460 H 3.3329280 -2.9063860 1.4169400 H -5.6221920 -0.0857690 0.9856080 C -3.4481060 -1.1115140 0.7894490 H -4.9966920 -0.8131900 -0.5077440 O -3.1895500 -0.0168530 1.3493030 H -5.2051040 -1.8330410 0.9306170 O -2.5926020 -1.9426720 0.3883430 H -2.1356180 1.4707290 2.2914060 C -4.9118980 -1.4224040 0.5007500 C -2.5441890 1.1390360 -1.8715590 H -5.1504120 -0.9463050 -0.4550000 O -1.3665690 1.6967060 -1.7462560 H -5.0708900 -2.4960210 0.4058670 O -2.7364420 -0.0629910 -1.9688840 H -5.5527420 -0.9978680 1.2736480 C -3.6808530 2.1215000 -1.8424680 H -2.0154300 0.1660420 2.7499790 H -4.5264940 1.7237230 -2.4006080 C -3.0718830 1.6601890 -1.1165140 H -3.9580760 2.2131470 -0.7879480 O -1.9380340 2.2753010 -0.8827210 H -3.3724130 3.0934160 -2.2237580 O -3.1749330 0.6015630 -1.7145550 C 1.3767680 1.2204230 -0.3798060 C -4.2648280 2.3631020 -0.5337700 C 0.8329000 2.1794810 0.4843300 H -5.1565900 2.1116510 -1.1048330 C 2.7901280 1.1950060 -0.5134440 H -4.3655550 1.9699410 0.4824830 C 1.6439270 3.0597480 1.1987790 H -4.1072790 3.4395510 -0.4927730 C 3.5976140 2.0715960 0.1970100 C 0.9984250 1.5982880 -0.0905750 C 3.0229860 3.0094390 1.0616910 C 0.4796330 1.9804900 1.1538470 C 4.6255290 -0.0757950 -1.3181290 C 2.3873860 1.8040230 -0.3034300 O 3.2602210 0.2453510 -1.3795570 C 1.2948410 2.5059720 2.1549210 H -0.2456020 2.2219440 0.5967930 C 3.1998410 2.3269070 0.6931860 H 1.1808850 3.7724070 1.8716420 C 2.6533320 2.6757660 1.9328970 H 4.6745280 2.0343950 0.0855280 C 4.2196850 1.3023940 -1.7248760 H 3.6605040 3.6861010 1.6183360 O 2.8330770 1.4266860 -1.5417090 H 4.9284370 -0.3155790 -0.2913510 H -0.5821670 1.8429100 1.3327780 H 4.7593920 -0.9507510 -1.9528910 H 0.8539160 2.7622170 3.1114690 H 5.2524570 0.7425120 -1.6911200 H 4.2595720 2.4663240 0.5177350 O 0.6363970 0.3354680 -1.0303690 H 3.2961510 3.0743030 2.7086330 H -0.5792080 1.0433500 -1.5749820 H 4.6618680 0.6498670 -0.9614310 H 1.3407500 -1.2132690 2.8679010 H 4.3566840 0.8590240 -2.7102890 H 4.7224810 2.2757860 -1.6926180 O 0.2639430 1.0167090 -1.0262370 H -1.0903150 1.7291260 -1.0968890 --------------------------------------------------------------------------------- M3/X3 Electronic Energy (-1566.74533355)/(-1452.21058692) Enthalpy (-1566.257256)/(-1451.758161) Free Energy (-1566.358091)/(-1451.851773) Coordinates --------------------------------------------------------------------------------- O -2.0994050 -1.0416670 -1.6243930 O 1.7139260 -0.9676060 1.6989650 O -3.2280310 -3.0147040 1.2157550 O 4.9349160 -0.9857140 -0.0112240 O -0.4967930 -3.5375260 1.2087030 O 2.6736000 0.1210720 -1.9916810 O 0.8807730 -1.4948540 0.3916460 O 0.4053510 -1.4433770 -1.6697460 O 1.5862140 1.0057420 -2.2569370 O -0.7093440 -1.6982290 3.2750680 O -5.1608990 -1.0684190 0.3889450 C 3.5724180 -0.6123860 0.1456760 C -2.3216880 -2.1342360 0.5570750 C 2.7231280 -0.9681140 -1.0939350 C -1.0774650 -2.8771430 0.1074260 C 3.0675970 -1.3135520 1.4006160 C -3.0310270 -1.5590100 -0.6679830 C 1.3414010 -1.4690040 -0.6353220 C -0.0772020 -1.8840660 -0.5463760 C 0.9085110 -0.6564780 0.5824570 C -0.8381460 -0.6717870 -1.1253480 H 3.4950980 0.4690450 0.2957100 C -4.0616040 -0.4966970 -0.2992160 H 3.2234800 -1.7782570 -1.6328070 H -2.0281660 -1.3324890 1.2450500 H 3.1625280 -2.3989650 1.2763030 H -1.3815680 -3.6395160 -0.6183960 H 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-1.5315350 -1.3708920 O -1.3199890 0.5566310 -1.3509720 H 5.6912150 -1.7999760 0.3549130 O -3.0539620 -0.7206560 -1.9778500 H 5.4246960 -3.1266840 -0.7840010 C -3.3359260 0.8533040 -0.1828990 H 1.3894670 1.4733510 -1.4380050 H -4.4058930 0.8251680 -0.3805610 C 2.9546810 0.9803330 1.1443930 H -3.1193540 0.2983990 0.7351600 O 1.7077700 1.0681940 0.6709810 H -2.9732570 1.8749280 -0.0595300 O 3.3283550 0.1058290 1.8837650 C 0.2543550 1.6419010 0.7827600 C 3.8207910 2.1021380 0.6385860 C -0.3769040 1.5120860 2.0084290 H 4.6999810 2.2048610 1.2710960 C 0.0512220 2.7877740 -0.0045060 H 4.1250910 1.8209920 -0.3730030 C -1.2154480 2.5356700 2.4592460 H 3.2592010 3.0358680 0.5887180 C -0.7820870 3.7974110 0.4501970 C -1.1860330 1.5810120 -0.4177920 C -1.4144340 3.6710720 1.6916060 C -1.5281810 2.0384250 -1.6819250 C 0.0499480 3.4756040 -2.2608870 C -1.0329660 2.4949810 0.6433150 O 0.6996580 2.7999760 -1.2034110 C -1.6736340 3.4082470 -1.9101190 H -0.2488700 0.6099220 2.5966920 C -1.1694970 3.8546030 0.4022270 H -1.7169960 2.4230010 3.4127600 C -1.4880170 4.3123290 -0.8784760 H -0.9561770 4.6737670 -0.1617210 C -0.0172540 2.7425620 2.7575570 H -2.0690180 4.4614100 2.0396930 O -0.7654610 1.9542450 1.8581440 H 0.1136270 4.5627730 -2.1444250 H -1.6651580 1.3308530 -2.4886470 H 0.5681770 3.1841520 -3.1730420 H -1.9228620 3.7554780 -2.9052770 H -0.9968790 3.1638180 -2.3186430 H -1.0294890 4.5604620 1.2112560 O 1.0715850 0.7109170 0.2276300 H -1.5901310 5.3762800 -1.0555950 H -0.7318100 -0.1402950 -1.7370740 H -0.6264520 3.5388220 3.1996740 H 3.6676630 -1.0131510 2.2598740 H 0.3207670 2.0695100 3.5435760 H 0.8514730 3.1757810 2.2528220 O -0.9662030 0.2813980 -0.0893390 H 1.2416890 0.1995370 0.7713020 --------------------------------------------------------------------------------- ------------------------------------------------------------------------ Reaction Pathways for PG Formation via Electrophilic Addition of Mannose ------------------------------------------------------------------------ --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- 1A/2A/3A/4A/6A Electronic Energy (-1529.44159224)/(-1529.46440160)/(-1529.45505435)/(-1529.45407104)/(-1529.46767088) Enthalpy (-1528.933841)/(-1528.955469)/(-1528.947052)/(-1528.946318)/(-1528.958280) Free Energy (-1529.033760)/(-1529.054646)/(-1529.045680)/(-1529.045418)/(-1529.055266) Coordinates ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- O -3.7242830 -0.3749230 -1.0139500 O -1.9594280 -1.8241810 -0.7622200 O -3.4211940 -1.7070960 -1.5096260 O -3.8853030 -1.1564950 1.0349710 O -2.6401800 -1.0749470 -1.4850750 O -2.7172560 -2.5926080 1.6658610 O 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1.7992880 2.4487600 1.3199890 H 1.7781920 -0.7357310 3.2395500 H 1.8579230 2.6461890 -0.4973140 H 1.9580320 2.1082160 -1.8941080 H 2.4507370 -2.6433330 1.5055910 H 1.9304750 2.8942280 -0.4043660 H 1.1932500 0.8179790 2.5444560 H 3.2371020 1.0957700 0.3551290 H 3.5258930 1.1233070 -0.5729950 H 3.7517920 -1.2560860 0.1648600 H 3.4143410 1.2683940 0.2482140 H 3.0889090 0.0259060 1.4361080 H 5.6514800 -1.7933450 0.0873970 H 5.1787590 -1.6345150 1.4456110 H 5.4991360 1.9022330 -0.9777830 H 5.6905770 -1.6795110 -0.3996610 H 5.5545340 -1.0318500 -1.2682810 H 5.3955650 0.4586190 1.8294790 H 6.3695820 0.4356250 0.1167970 H 6.0127000 -0.8962770 -1.2568380 H 5.8158940 0.5256770 1.3771620 H 6.2791190 -0.2860320 1.1404590 H 7.7308350 0.9381660 1.3274780 H 7.5439700 -1.1730150 -1.2846090 H 8.2516760 -0.4281820 -0.4073220 H 8.0252760 0.9885380 0.4583230 H 7.3266440 1.7408230 0.2929650 H 7.4886140 -0.8309010 1.3969110 H 7.2817210 -1.8773110 0.3352390 H 7.7083810 0.9206200 -1.4456860 H 7.7620560 -0.7776220 0.5196830 H 7.3682640 0.4765650 -0.9669840 H 3.9130050 -3.0426540 -0.7819820 H 3.2811640 -1.7483340 2.6776720 H 3.4312940 2.9089200 -1.0377950 H 3.8207900 -2.8683440 -1.0119090 H 3.9058370 -2.2488450 -2.1743800 H 1.5268060 -3.2769520 -1.4091260 H 1.0370810 -0.8823270 3.2859630 H 0.9683610 2.8044430 -0.7955100 H 1.3686900 -3.0252240 -1.3237650 H 1.5745930 -3.1140550 -2.1548020 ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1TS-1/2TS-1/3TS-1/4TS-1/6TS-1 Electronic Energy (-1529.42540452)/(-1529.39662816)/(-1529.40416543)/(-1529.40401836)/(-1529.41033157) Enthalpy (-1528.917730)/(-1528.888384)/(-1528.897455)/(-1528.897068)/(-1528.900758) Free Energy (-1529.020307)/(-1528.985997)/(-1528.997841)/(-1528.997679)/(-1528.995734) Frequency (-194.27)/(-506.10)/(-180.93)/(-293.16)/(-554.14) Coordinates 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----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1B/2B/3B/4B/6B Electronic Energy (-1529.44981511)/(-1529.44895672)/(-1529.46028913)/(-1529.44169982)/(-1529.44754834) Enthalpy (-1528.939779)/(-1528.938327)/(-1528.949803)/(-1528.931733)/(-1528.936927) Free Energy (-1529.038784)/(-1529.036162)/(-1529.049281)/(-1529.034724)/(-1529.036931) Coordinates ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- O 2.2305750 -0.6216420 1.1146600 O -3.0546730 -1.5361750 -1.2291340 O -4.3234970 1.3998300 0.5668230 O 3.8090040 -1.2462360 -0.1598190 O 3.5403080 -1.0208390 -1.5307720 O 5.0080680 -1.7669510 -0.9147400 O -5.0784060 -0.1019760 1.4387820 O -1.1393010 1.6004230 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----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1TS-2/2TS-2/3TS-2/4TS-2/6TS-2 Electronic Energy (-1529.45040789)/(-1529.42655117)/(-1529.43807011)/(-1529.43409587)/(-1529.45191247) Enthalpy (-1528.941883)/(-1528.917559)/(-1528.929826)/(-1528.925681)/(-1528.942478) Free Energy (-1529.042411)/(-1529.020752)/(-1529.034625)/(-1529.029145)/(-1529.038708) Frequency (-230.80)/(-234.78)/(-261.90)/(-229.27)/(-187.08) Coordinates ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- O 2.5000810 -0.1071410 -1.1211960 O 3.2665100 -0.6377680 1.2448390 O -6.0015460 0.3595480 0.4200140 O -5.7267750 0.0920900 0.0009650 O 3.8482440 -0.5144090 1.4709410 O 2.8630000 3.1346470 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-2.2332400 H 3.3915830 -0.5873480 -2.6143420 H -7.3111940 -0.5854540 0.9520740 H -0.5375260 -0.5596720 3.2490900 H -1.2151890 -2.1800120 -1.2392170 H 1.0521670 0.9240930 -2.4014080 H 4.6246350 -0.0682770 -1.7576420 H -3.1139570 0.9476070 2.5984610 H 1.9299980 -0.8040330 2.9640450 H 1.1833190 -1.6678220 -1.6744940 H -1.3267680 0.7058970 -1.8485380 H 11.1370890 -1.3381050 0.2158980 H -0.6598080 0.6198070 2.8937200 ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1D/2D/3D/4D/6D Electronic Energy (-1529.47560348)/(-1529.45181207)/(-1529.45809887)/(-1529.45890634)/(-1529.49171262) Enthalpy (-1528.966714)/(-1528.942501)/(-1528.949078)/(-1528.949251)/(-1528.982107) Free Energy (-1529.064200)/(-1529.044485)/(-1529.051610)/(-1529.049780)/(-1529.073906) Coordinates 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----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------ Reaction Pathways for PG Formation via Electrophilic Addition of Xylose ------------------------------------------------------------------------ --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- 1A/2A/3A/4A Electronic Energy (-1414.90895085)/(-1414.94103853)/(-1414.92811188)/(-1414.92050239) Enthalpy (-1414.438024)/(-1414.468055)/(-1414.456638)/(-1414.448979) Free Energy (-1414.533806)/(-1414.562067)/(-1414.552369)/(-1414.542331) Coordinates --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- O 1.1680120 -0.5329960 1.2453910 O -1.9841210 -2.4184130 -0.5018340 O -3.5058790 -1.9691820 -1.7366860 O 4.0597020 1.3415990 -0.1063850 O 3.5664410 -3.3209230 0.8527010 O -4.8575420 -1.7952850 1.5131040 O -1.7108620 -1.8556150 1.4754040 O 3.4001680 -1.8953800 -0.9988840 O 4.6973580 -1.3241560 -0.7854880 O -4.0683750 0.8325720 0.7321310 O -4.3626400 0.0551390 1.3356130 O 2.0477460 -1.7355570 1.4653130 O 3.8940900 0.9779570 -0.6388700 O -3.2642750 0.6865270 -1.7821270 O -4.1502860 1.5400160 -0.9663910 O 1.0053410 0.7266610 1.5532530 O 2.9376650 0.8498830 1.8193880 O -3.0350790 -1.7466530 -2.4693610 O -5.4156580 -0.9098020 -0.9305210 O 2.1904870 2.6968760 0.2121070 C 3.1676330 -1.9699380 0.9736210 C -4.1477200 -1.5601090 0.3233410 C -2.7580890 -1.6288110 0.5813640 C 2.7586710 -0.6647510 -0.5458020 C 3.3317480 -1.3754300 -0.4106700 C -3.2781130 -0.3179190 0.4258930 C -3.1751820 -0.1446490 0.5199990 C 2.8208370 -0.6664950 0.9791720 C 1.6983750 -1.8654420 1.3740020 C -3.2345940 -2.7716420 0.1068160 C -2.4269520 -2.1590270 -0.8125740 C 3.4798260 0.5458280 -1.1399730 C 2.7862270 0.0728200 -0.4712270 C -2.4845500 -0.0861990 -0.8739210 C -3.4337240 0.3138770 -0.9222960 C 2.4146900 0.6770960 1.5919610 C 2.0048040 0.4673530 0.7932430 C -2.0687280 -1.4466350 -1.4893700 C -4.1937210 -0.7728260 -1.6705070 C 3.0886160 1.8652930 0.8225650 H 3.8166230 -1.4367190 1.6755140 H -4.8382670 -1.4427300 -0.5242310 H -3.6199160 -2.1874640 0.9601090 H 1.7233690 -0.7005120 -0.8803920 H 2.7619950 -1.9869790 -1.1136020 H -2.5888770 -0.4425240 1.2647700 H -2.4034370 0.4757050 0.9736810 H 3.8552160 -0.8672840 1.2793070 H 1.1175950 -2.5158660 0.7169880 H -2.9818020 -3.1855360 1.0820600 H -1.5207320 -1.6766200 -1.1912760 H 4.2992230 0.2424150 -1.7948620 H 2.1077060 0.1744260 -1.3162660 H -1.5826270 0.4919810 -0.6499280 H -2.4648810 0.4784640 -1.3943370 H 2.7587170 0.6882880 2.6305430 H 1.3519690 1.3158150 0.5773970 H -1.0732640 -1.3885220 -1.9336620 H -4.4335750 -0.4683880 -2.6926620 H 3.6895370 2.4715300 1.4989920 H 3.7278150 -3.7023820 1.7197720 H -5.4190920 -1.0356670 1.6979620 H -0.8939650 -1.4746830 1.1123950 H 2.9460690 -2.6284820 -0.5553570 H 5.0755930 -2.2063390 -0.6994440 H -4.5257220 1.0896500 -0.0814590 H -5.1184670 -0.3686640 0.8897940 H 1.1260810 -1.4381770 1.4360360 H 4.6968290 0.4407960 -0.7941520 H -3.5811290 0.0965900 -2.4826410 H -5.0960040 1.3475990 -0.9884780 H 0.6896270 1.4608400 2.0885350 H 2.4493490 0.7872470 2.6504330 H -2.7514930 -2.5006760 -2.9960740 H -5.9650700 -1.5867770 -1.3409990 H 1.4922070 2.1897850 -0.2420750 O 3.6987740 3.4290150 1.3984130 O -2.1866780 3.1562680 -1.3269900 O -4.5672030 2.2790600 2.1939730 O 5.8160340 -1.9193220 -0.7499600 H 4.2887240 3.8657130 2.0182560 H -2.5821450 3.9651410 -1.6640220 H -4.2632520 2.3718310 3.1040440 H 6.2949960 -2.1766770 -1.5461340 H 3.6795420 3.5621900 -0.0364900 H -1.9708400 2.8610240 0.2928290 H -4.1109770 2.9626520 1.5699370 H 6.1629520 -1.0042600 -0.3381330 O 3.5591580 3.3033800 -1.0412930 O -2.0965070 2.5264210 1.2221070 O -3.4338180 3.7054990 0.4953780 O 6.3868070 0.2294610 0.2634380 H 4.1144530 3.8111210 -1.6437100 H -1.3127090 1.8249110 1.5189000 H -3.5628940 3.1626530 -0.3029550 H 7.2206370 0.7047260 0.3091750 H 3.7502490 2.2141060 -1.0178910 H -2.9534730 2.0245790 1.2078250 H -3.5594440 4.6324560 0.2745290 H 5.6237690 0.8557720 0.2043010 H 3.5607160 2.4939980 1.6707040 H -2.6306900 2.4070410 -1.7643090 H -4.4994300 1.2112680 1.7928570 H 4.7280040 -1.9409070 -0.8756780 C -0.6457030 -1.3025950 -1.1989420 C 0.5835600 0.5090180 1.7128760 C 0.8005150 0.4240360 -0.3848270 C -0.7892220 0.9951770 -0.8818800 C -1.1724940 0.0814280 -1.0583030 C 1.2491100 1.1389580 0.5673000 C 1.6887200 -0.6314190 0.1591070 C -1.3546830 -0.2829940 -0.3871870 O -0.2262300 1.0208370 -1.2836500 O 0.4519010 2.0227330 -0.0710020 O 0.9882030 -1.6204560 0.7489320 O -0.4446870 -1.2840550 -0.3378680 C -0.6468730 2.3737950 -1.2281250 C 1.0284450 2.7297280 -1.1669150 C 1.7163290 -2.6816560 1.3554970 C -0.9333420 -2.5745720 0.0044500 C -2.4591960 0.3186350 -0.7374990 C 2.5206720 0.8201370 0.2391870 C 3.0301810 -0.5573560 0.0553120 C -2.6549530 -0.3902130 -0.0451960 C -3.3833910 -0.7841160 -0.5091210 C 3.2544830 -0.1619580 1.0190530 C 3.6537120 0.5746760 -0.6148020 C -3.5441130 0.7596820 -0.1244000 C -4.6883020 -0.5971570 -0.2191630 C 4.5493340 -0.4903940 0.7900790 C 4.9889060 0.6936690 -0.7860150 C -4.8493050 0.7190340 0.2248000 C -5.3721630 0.7481700 -0.0951800 C 5.4656500 0.0575730 -0.2796540 C 6.0399760 -0.2925200 -0.3228780 C -5.6142460 -0.4837890 0.7334740 C -6.8067640 0.5805180 0.3768180 C 6.6271920 -0.8952570 -0.5229500 C 7.4284710 0.3177210 -0.4280050 C -7.1125930 -0.2352210 0.6511270 O -6.7108450 0.0259810 1.6791250 O 6.0325730 -2.0665470 -1.0557680 O 7.4270080 1.4058500 0.4815530 O -7.3913920 -0.1082840 -0.7330130 H -7.5764660 -0.0032580 2.0924640 H 6.7082410 -2.6784080 -1.3577140 H 8.3146900 1.7564900 0.5832330 H -8.3392340 -0.0812610 -0.8821870 O -4.6779820 1.6270020 0.7727100 O 4.8000920 0.3246500 -1.4950770 O 5.8130680 -0.7504320 0.9953270 O -5.2869700 -1.6748270 0.0462010 H -4.8390240 1.3122930 1.6710430 H 4.7102720 -0.5222980 -1.9514510 H 6.0699030 -0.0322600 1.5876260 H -5.7283880 -1.6295310 -0.8117570 C -2.8703840 -2.1430950 -0.6251300 C 2.5745440 -0.8014310 2.1312410 C 2.7867750 1.6160780 -1.1486460 C -2.9843330 2.0236640 -0.5800070 C -1.5919450 -2.3912900 -0.9503990 C 1.3041990 -0.4923240 2.4594780 C 1.4480720 1.5514350 -1.0450630 C -1.6922160 2.1396470 -0.9306720 O 0.5205820 -1.5067260 -1.4985230 O -0.5797340 0.8287480 2.0321510 O -0.4192170 0.3289390 -0.2712090 O 0.3874630 1.0798850 -1.2253170 H 0.2323090 2.9755780 -1.4501580 H 0.2436580 3.3750410 -1.5475030 H 0.9702160 -3.3399300 1.7933180 H -0.0794270 -3.2464710 -0.0495740 H -1.4214710 2.5699250 -1.9743020 H 1.8825870 3.3206190 -0.8276350 H 2.2998500 -3.2204840 0.6048940 H -1.3404330 -2.5811600 1.0199540 H -1.0296620 2.6241320 -0.2338200 H 1.3478500 2.0314280 -1.9450540 H 2.3784400 -2.2937970 2.1333740 H -1.7046680 -2.8952530 -0.6999480 H -2.8378020 1.3232090 -0.6112110 H 3.0206900 1.2739960 -0.6037730 H 3.6739900 -1.3158890 0.4775330 H -3.0793470 -1.3278060 0.2829470 H -5.3096710 -1.4758800 -0.0666870 H 5.0023190 -1.2104810 1.4681580 H 5.3533090 1.5696440 -1.3171340 H -5.4153930 1.6445490 0.1506610 H -5.3806650 1.2357370 -1.0761030 H 5.8686880 1.0127840 0.0795000 H 5.9977070 -1.1781320 -0.9673850 H -5.3459250 -0.6494300 1.7835450 H -7.2930540 1.5600600 0.3979230 H 7.3179610 -0.4375760 -1.2365300 H 8.1699400 -0.4353500 -0.1466050 H -7.6389400 -1.0891390 1.0869760 H -7.3534470 -0.0828890 -0.3027900 H 7.1561100 -1.0996230 0.4141410 H 7.6204300 0.6514490 -1.4539500 H -7.3780900 0.6746640 1.2009230 H -3.5642810 -2.9583230 -0.4485860 H 3.1227670 -1.5414520 2.7039770 H 3.2599820 2.4582170 -1.6425730 H -3.6485350 2.8798200 -0.6334990 H -1.2032870 -3.3968020 -1.0585220 H 0.7857210 -0.9501380 3.2919790 H 0.7979020 2.3214280 -1.4414960 H -1.2672970 3.0723010 -1.2817870 H 1.5517250 -2.1768970 2.4104660 H -3.7336670 -3.5365950 -0.4895140 H -2.2599750 -3.2328990 -0.7624390 H 2.7878690 1.1508930 -1.7261880 --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1TS-1 Electronic Energy (-1414.90014786) Enthalpy (-1414.428354) Free Energy (-1414.525779) Frequency (-186.74) Coordinates ----------------------------------------- O 2.0169510 -0.5113810 1.6125440 O 4.2394130 -3.1982650 0.6015130 O 4.8980810 -1.0439710 -1.2425160 O 3.4861870 1.1660180 -1.1735320 O 4.0676160 1.1901680 1.4342340 C 3.8289510 -1.8612860 0.6749480 C 3.6090460 -1.2622130 -0.7065420 C 2.5320940 -1.8724470 1.4604790 C 2.8036290 0.0702780 -0.6287200 C 2.3084960 0.3822610 0.7585090 H 4.5769380 -1.2461650 1.1922300 H 3.0407070 -1.9817880 -1.3011650 H 1.7628880 -2.4508160 0.9516960 H 1.8625970 -0.0474290 -1.1752960 H 1.8349350 1.3437010 0.9345550 H 5.0913010 -3.2326860 0.1539130 H 4.8777270 -1.1204510 -2.2008800 H 4.4257550 1.0598280 -0.9665190 H 4.2120410 0.9901050 2.3666420 O 3.0629790 3.5884230 1.1371010 H 3.1850900 4.4055030 1.6265530 H 2.8117850 3.8222770 0.2204830 O 2.2731690 3.6238090 -1.4356130 H 2.2709280 4.2161150 -2.1912520 H 2.7114970 2.8011380 -1.7011310 H 3.8695570 2.1612380 1.3746580 C -0.7450760 -1.4560790 -0.6034950 C -1.2616490 -0.0757290 -0.4333470 O -0.2694980 0.8446970 -0.3650380 C -0.6686380 2.2068930 -0.2509920 C -2.5826400 0.1805080 -0.3583810 C -3.5526140 -0.9014540 -0.4565850 C -4.8887290 -0.7031720 -0.4243550 C -5.5941750 0.6287280 -0.2815810 C -7.0700900 0.4212400 0.0189980 O -7.1042770 -0.2166510 1.2848790 H -8.0071830 -0.2753320 1.6053240 O -5.0119300 1.4507320 0.7115110 H -5.2909600 1.0937380 1.5644320 C -3.0498860 -2.2575810 -0.6261440 C -1.7348850 -2.5234770 -0.6976500 O 0.4623870 -1.6709520 -0.6552890 H 0.2450120 2.7978010 -0.2717730 H -1.2980580 2.4911480 -1.0981850 H -1.2137040 2.3710350 0.6824210 H -2.9603800 1.1812090 -0.2055230 H -5.5292700 -1.5759940 -0.5248460 H -5.5034560 1.1765490 -1.2266320 H -7.5678610 1.3946220 0.0502570 H -7.5321630 -0.1987030 -0.7573670 H -3.7780810 -3.0585690 -0.6975060 H -1.3502340 -3.5271480 -0.8298240 H 2.6809520 -2.2307550 2.4755210 ----------------------------------------- 1A' Electronic Energy (-1414.90433336) Enthalpy (-1414.431464) Free Energy (-1414.530284) Coordinates ----------------------------------------------------------- O 2.04798000 -0.44535100 1.58506700 O 4.30017800 -3.14106400 0.71221600 O 4.89431800 -1.09933900 -1.23718500 O 3.43026600 1.11651000 -1.25676700 O 4.50405100 1.46310300 1.17537000 C 3.84499800 -1.81798500 0.70725400 C 3.61063800 -1.30354200 -0.70458600 C 2.55214000 -1.82346700 1.49610200 C 2.76890400 0.01518400 -0.70064600 C 2.21382900 0.35868300 0.64354000 H 4.56027300 -1.14210700 1.19507100 H 3.05443300 -2.06635000 -1.25819200 H 1.77556400 -2.41727900 1.01744700 H 1.85437200 -0.15097600 -1.28178800 H 1.90436900 1.38260800 0.85417300 H 5.11279400 -3.18456900 0.19635700 H 4.84139500 -0.92742500 -2.18234700 H 4.21533900 1.28446400 -0.70635800 H 5.33236800 1.41205600 1.65948100 O 2.67297100 3.45396900 1.24677100 H 2.45943500 4.16733700 1.85344200 H 2.54435000 3.79046100 0.33883700 O 2.23468600 3.62615700 -1.41518100 H 2.31830800 4.23490700 -2.15293300 H 2.64292000 2.78598900 -1.67653200 H 4.07590400 2.31203100 1.39707700 C -0.75200900 -1.49236400 -0.53913500 C -1.26206700 -0.10852100 -0.39631900 O -0.26340400 0.80752600 -0.32592400 C -0.65703800 2.17416900 -0.22931000 C -2.58199300 0.15808300 -0.34445200 C -3.55651600 -0.91913900 -0.44934300 C -4.89277800 -0.71609200 -0.44142800 C -5.60566500 0.61347700 -0.31989700 C -7.07317200 0.40188600 0.01882200 O -7.07301600 -0.19522400 1.30473300 H -7.96753900 -0.24871000 1.64893500 O -5.01110100 1.46963900 0.63535600 H -5.28064300 1.14358100 1.50373200 C -3.05892900 -2.27908000 -0.60076800 C -1.74421100 -2.55426600 -0.64549000 O 0.45689100 -1.71227800 -0.55955400 H 0.25913100 2.76067100 -0.24158600 H -1.27168200 2.45258900 -1.08881000 H -1.21416900 2.34770700 0.69498900 H -2.95606200 1.16276300 -0.21124000 H -5.53158900 -1.58916700 -0.55166700 H -5.54131200 1.13209700 -1.28365900 H -7.57937500 1.37131500 0.02981800 H -7.54596500 -0.24652700 -0.72710100 H -3.79034500 -3.07636900 -0.67977700 H -1.36358300 -3.56134600 -0.76197800 H 2.70395000 -2.12112200 2.52932300 ----------------------------------------------------------- 2TS-1/3TS-1/4TS-1 Electronic Energy (-1414.87694134)/(-1414.87675013)/(-1414.87645981) Enthalpy (-1414.405061)/(-1414.405972)/(-1414.406092) Free Energy (-1414.497838)/(-1414.502304)/(-1414.502857) Frequency (-437.40)/(-203.56)/(-308.84) Coordinates ------------------------------------------------------------------------------------------------------------------------------- O -3.4096610 1.5531210 -1.6656580 O -4.2190510 -1.7500590 -1.2719200 O -4.0856600 -0.9593770 -0.3325590 O -5.2969300 -1.0769650 -1.6655200 O -1.7507600 -1.8120350 1.4893490 O -3.4804510 2.2565690 0.7995830 O -3.1438730 -2.0040780 0.2801660 O -4.0434770 1.2188320 1.7637040 O -1.0730720 0.2836550 2.0542950 O -3.5819180 0.8189470 1.6163270 O -3.8787680 1.8639300 -0.8262890 O -1.1067970 -2.2131360 1.2452940 O -2.4304120 2.6104460 0.1713370 O -5.5174670 -0.3181180 0.0252890 O -2.5525900 -2.5987380 -0.9730970 C -4.6596780 -0.3120700 -0.6708990 C -2.8081670 -1.3287560 0.7374360 C -2.3077380 0.5922470 0.0118300 C -3.2126250 -0.8227800 -0.4827120 C -2.6871040 0.0892490 0.3273630 C -2.2030150 -0.0892870 1.3335480 C -4.6674880 1.1554080 -1.1102510 C -3.1300660 -2.2186680 -0.4763920 C -3.3368440 0.0822400 -0.9226450 C -2.2851780 0.2395230 -0.0063970 C -3.4913740 0.5219890 -0.8527010 C -2.3940350 -1.6349340 1.2726630 C -2.3581680 1.5599000 -0.7638470 C -4.6618970 -0.4424050 -1.0841830 C -3.2783540 -2.0765080 0.0659290 H -5.1844310 -0.4033920 0.2845950 H -3.7028070 -1.3079950 1.3780160 H -1.6106760 1.3643390 -0.2704280 H -2.8690470 -1.0735920 -1.4901500 H -2.0272040 0.7735220 0.8464370 H -3.0929720 0.2908150 1.8508640 H -5.3971440 1.2790730 -1.9069800 H -2.2327700 -2.2830880 -1.0976960 H -4.0253340 0.8786640 -1.2142120 H -1.5990290 0.1050890 0.8111490 H -2.7958370 0.3819000 -1.6908170 H -2.9031260 -1.9134860 2.1983070 H -1.4496960 1.6413770 -1.3596270 H -5.1778340 -0.1624300 -2.0041420 H -4.0072360 -2.8240190 0.3756050 H -5.3806890 -1.9867620 -1.3628480 H -0.9627670 -1.8722710 0.9227370 H -3.0950450 3.0136980 1.2495000 H -3.4831670 -1.8322250 1.1728290 H -4.7507230 0.8548900 2.3043500 H -0.4334080 -0.4378420 1.9847590 H -3.3220910 1.7365780 1.7676540 H -4.4088810 1.9784750 -0.0208610 H -1.1410970 -3.1101820 1.5892300 H -2.4226390 3.4400490 -0.3190760 H -6.3386540 -0.7839110 -0.1646140 H -1.7016140 -2.1319050 -1.0422170 O -2.8505950 -1.3271370 3.0707760 O -1.7391060 2.5072050 2.1496680 O -5.5547980 2.5529030 -0.8123990 H -3.1109950 -1.6867600 3.9229980 H -1.0996220 2.7661460 2.8169240 H -6.0568340 3.2778990 -1.1905370 H -1.9575010 -1.6599240 2.8635650 H -1.5794470 3.0540020 1.3577770 H -6.1581750 1.7922510 -0.6965520 O -0.6861620 -2.0724280 1.5965680 O -1.6312650 3.4718580 -0.4215770 O -6.6582980 0.1187920 -0.4189310 H 0.0516400 -2.6864190 1.6364460 H -2.4570420 3.0815430 -0.7531440 H -5.9393190 -0.5281680 -0.3735300 H -1.2760840 -2.3726480 0.8858580 H -1.5901030 4.3656630 -0.7718690 H -7.4499980 -0.3475740 -0.6955020 H -3.3314640 0.2718130 2.3840920 H -3.4170520 1.7325220 2.3058570 H -4.2571960 2.5576130 0.2729740 C 0.5077860 -0.6476390 -0.8792510 C 0.4476850 -0.0473690 -0.6976680 C 0.5952380 -0.6140350 -0.6999350 C 1.1763630 0.3387960 -0.0160960 C 1.3869940 -1.0820200 -0.2282990 C 1.3011860 0.6284470 -0.3452460 O 0.3244600 1.2691050 0.4621640 O 0.7527840 -2.2038160 0.1776720 O 0.5023150 1.7139220 -0.3637740 C 0.8664090 2.2947970 1.2848820 C 1.5575140 -3.2681690 0.6789840 C 1.0887270 2.9533380 0.0133710 C 2.5051520 0.2803880 0.2185030 C 2.7203430 -0.8742230 -0.2221770 C 2.6202460 0.6203190 -0.0489320 C 3.3160090 -0.7708810 -0.3738290 C 3.2633570 0.3958630 -0.6757380 C 3.3815600 -0.6166490 -0.0883580 C 4.6485720 -0.9143870 -0.1735140 C 4.5894930 0.6588960 -0.7541280 C 4.6974980 -0.7083810 0.2216940 C 5.5758640 -0.0590220 0.6554400 C 5.7281670 -0.2719920 -0.4007070 C 5.6347640 0.3965550 0.6497880 C 6.9934280 -0.1256830 0.1000420 C 7.0175000 0.5129720 -0.2121780 C 7.0765480 0.0166890 0.3399280 O 6.9169820 0.4918780 -1.1728370 O 6.7832440 1.3407630 0.9148890 O 7.1416480 -0.0512040 -1.0739880 H 7.7964750 0.6289430 -1.5330560 H 7.5979210 1.7662110 1.1925070 H 8.0523680 -0.1417270 -1.3643460 O 5.1658810 1.2854820 0.7574710 O 5.4660610 -1.0507690 0.7473410 O 5.3328460 1.6450710 0.0679050 H 5.4474290 1.7215960 -0.0578650 H 5.6113880 -0.4773320 1.5110650 H 5.6891820 1.6250820 -0.8301770 C 2.6511380 -1.7412800 -1.2273170 C 2.3312640 1.4319360 -1.0894230 C 2.6846310 -1.8343760 -0.4644060 C 1.3280140 -1.6844850 -1.4737760 C 0.9986340 1.2326580 -1.0941860 C 1.3702880 -1.8363250 -0.7586170 O -0.7130300 -0.6055290 -1.1075600 O -0.7663170 -0.2962920 -0.7492250 O -0.6250930 -0.6115220 -0.9351330 H 0.0284100 2.9368110 1.5434570 H 0.8663430 -4.0519570 0.9769940 H 0.2997840 3.6970940 -0.0637020 H 1.3085470 1.8686050 2.1890740 H 2.2252760 -3.6368690 -0.1027610 H 1.4561010 2.9046950 1.0416010 H 1.6217530 2.8655590 0.7386250 H 2.1384000 -2.9337880 1.5417240 H 1.9056780 3.2151640 -0.6634430 H 3.0011190 1.0118640 0.8389850 H 3.4122230 -1.6267470 0.1274010 H 3.1474290 1.5272030 0.2068780 H 5.1234920 -1.7705980 -0.6483160 H 4.8803700 1.6351590 -1.1354660 H 5.1418250 -1.7008530 0.1857930 H 5.5867620 -0.4688230 1.6736380 H 5.8660700 -0.9740560 -1.2319930 H 5.5355860 0.5197270 1.7356940 H 7.6604560 0.4225800 0.7711520 H 7.8361820 -0.1884490 -0.0290490 H 7.7383430 0.7929900 0.7339800 H 7.3278270 -1.1660770 0.0265940 H 7.2389260 1.1036030 -1.1078990 H 7.3273150 -0.9436030 0.8035050 H 3.2563490 -2.5226240 -1.6745820 H 2.7441440 2.3854740 -1.4012200 H 3.2558170 -2.7557860 -0.5011000 H 0.8227900 -2.3936530 -2.1173410 H 0.2910150 1.9994110 -1.3863490 H 0.8390990 -2.7388500 -1.0347100 H -4.9206060 1.8073160 -0.2726120 H -3.3886020 -3.2113880 -0.1111320 H -2.8210940 -0.2547640 -1.8294820 ------------------------------------------------------------------------------------------------------------------------------- 1B/2B/3B/4B Electronic Energy (-1414.91911729)/(-1414.92397981)/(-1414.92647801)/(-1414.91413551) Enthalpy (-1414.445582)/(-1414.449311)/(-1414.451681)/(-1414.440282) Free Energy (-1414.540685)/(-1414.541496)/(-1414.545608)/(-1414.537316) Coordinates --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- O -2.5788690 -0.3994760 -1.5289710 O -3.3627600 -0.8575640 -2.1866590 O -3.6034910 -1.7783790 -1.3800640 O -4.0971700 -0.9858970 -0.6729450 O -4.7391140 -2.8311740 0.0800840 O -5.5867200 -1.1509630 0.6306280 O -2.8567490 -1.6436470 2.2099810 O -2.1427800 3.0415390 0.4903840 O -3.9941010 -1.2393120 2.2701990 O -3.1553170 -0.3152260 1.9142720 O -4.0216360 2.1269360 1.2470190 O -1.0179440 0.1884100 1.6617270 O -3.1760430 1.1550590 0.9766150 O -3.0292270 2.3340940 1.1407520 O -2.7104750 1.7264740 -1.0450140 O -1.4493050 -2.3418910 1.3263640 O -4.7708150 1.4643960 -1.1760590 O -2.9554750 1.3799690 -1.6684780 O -4.9045140 0.1241040 -1.0007660 O -2.8069600 -2.9138790 -0.8901410 C -4.1391370 -1.5648390 -0.0455390 C -4.5592800 -0.4688240 -0.0455550 C -3.2602530 -1.0956090 0.9804450 C -1.9344910 0.1715790 -0.5563630 C 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2.9401820 -2.8459830 -0.1869800 H 0.7918930 -3.0520810 -0.8760070 H 0.4605610 -3.1455040 0.4007470 H -0.3938410 1.5327290 -0.0445690 H 0.5477780 -2.7770790 -0.8268770 H -4.0363760 -1.6246960 -2.2001790 H -5.3755170 -0.3903030 -2.0476580 H -4.6729480 -2.5450770 0.2220780 H -2.9039260 -0.6070240 -2.3279640 --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1C/2C/3C/4C Electronic Energy (-1414.91936521)/(-1414.90765975)/(-1414.91575601)/(-1414.91820927) Enthalpy (-1414.445891)/(-1414.434406)/(-1414.442332)/(-1414.444463) Free Energy (-1414.547512)/(-1414.538805)/(-1414.544949)/(-1414.546593) Coordinates --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- O -2.6528560 0.3141450 1.3167810 O 4.0747850 -0.1102380 1.5733450 O 5.8393900 -1.4659920 1.0553630 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-4.2991080 -0.6913630 -2.4684770 --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1TS-2/2TS-2/3TS-2/4TS-2 Electronic Energy (-1414.91439899)/(-1414.89894549)/(-1414.90700882)/(-1414.90983397) Enthalpy (-1414.442228)/(-1414.426053)/(-1414.435100)/(-1414.437110) Free Energy (-1414.540447)/(-1414.524252)/(-1414.535435)/(-1414.534537) Frequency (-222.87)/(-239.83)/(-259.28)/(-249.17) Coordinates --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- O 3.0296100 0.6674090 1.1337020 O 3.6171950 -0.7550000 1.5626220 O 6.3293150 -0.5028540 1.0726400 O -6.1813080 -0.0029100 -0.2945440 O 4.7902660 -2.4577640 1.6982760 O 6.3264520 -1.9992670 -0.5234840 O 2.9636700 -1.9828570 1.1918580 O -2.8494630 0.5068120 1.9228220 O 6.6512950 -1.0329200 0.0095330 O 6.0256890 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--------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1D/2D/3D/4D Electronic Energy (-1414.93867525)/(-1414.92305449)/(-1414.93838380)/(-1414.94159951) Enthalpy (-1414.465306)/(-1414.449695)/(-1414.465515)/(-1414.467869) Free Energy (-1414.561575)/(-1414.545812)/(-1414.556228)/(-1414.558696) Coordinates --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- O 3.1809730 0.2207360 1.2334200 O 3.3960780 -1.2490150 1.2062660 O -6.2106760 -0.2250930 -0.9180640 O -5.7773550 0.1037340 -1.0109740 O 4.7612910 -3.0270820 0.8538630 O 6.3581690 -1.6727760 -0.8625320 O -3.0287420 -2.0269640 -1.3113450 O -2.8708850 0.7439230 1.7667540 O 6.6149360 -1.3044650 -0.5324430 O 5.9881620 1.4139420 -0.2559160 O 6.5201030 2.1299690 -0.7797520 O -3.5166930 -1.7145730 1.1276260 O 5.9209190 1.1206970 0.6847230 O -9.5870490 1.1348410 -0.2548810 O -4.2489640 1.6939840 1.4952760 O -4.4149550 -1.7717680 -1.3840920 O -3.0998080 -1.0712580 0.3571510 O 4.3087570 0.7160660 2.0731330 O -6.0383180 -0.4537450 1.3994950 C -3.5784590 1.1393040 -0.5371800 C 4.7394660 -1.6234270 0.9495830 C 5.5221050 -0.9583820 0.0209340 C -4.0817820 -1.3730560 -0.6350250 C -3.9479250 0.6576140 0.8629910 C 5.2592350 -0.9739180 -0.3279940 C 5.0734750 0.3873950 -0.5711330 C -3.4854230 -0.2302020 0.2072970 C -4.8219220 1.0732780 -1.4266590 C 3.2977950 -1.2040670 1.1880510 C 4.3245960 -1.8535070 0.2983270 C -5.1096520 -0.8078400 -1.6090820 C -4.5364720 -0.7744300 0.8512270 C 5.0530160 0.5388680 -0.2727650 C 3.6406610 0.7523560 -0.1463400 C -4.4882400 0.9282090 0.3422830 C -5.2515460 -1.0819420 -0.4905780 C 3.6055280 0.8748200 0.0750380 C 3.3385500 0.1451680 1.2186740 C -5.9186510 0.4155660 0.2922800 H -3.1959790 2.1557450 -0.5026640 H 5.3571600 -1.2905640 1.7975590 H 6.0423480 -0.7606430 0.9653510 H -4.5938130 -2.0525910 0.0545540 H -4.7331140 1.3396940 1.2056340 H 4.7002450 -1.3860200 -1.1733010 H 5.0684280 0.2949110 -1.6595020 H -3.2155280 -0.5893990 1.2041440 H -5.3477490 2.0268400 -1.3890950 H 2.6649410 -1.6195770 0.3967920 H 3.8216510 -2.0822630 -0.6460060 H -4.6292330 -0.0708550 -2.2631790 H -5.2716070 -0.8407050 1.6562230 H 5.3084300 0.9856810 -1.2346880 H 3.5423950 1.8357270 -0.1047160 H -4.3333740 1.5916910 -0.5123570 H -6.1036400 -1.7378570 -0.3250730 H 3.4950500 1.9374650 0.2748400 H 2.3339000 0.3934950 1.5732980 H -6.6270520 1.2421720 0.3826420 H -2.5468760 -0.1592770 1.8925940 H 5.6348280 -3.2807290 0.5344840 H 7.1459590 -1.1463670 -1.0286400 H -3.3842590 -2.7850760 -1.7831400 H -3.3964500 -2.2567060 0.3378610 H 7.1453500 -0.6874260 -0.0126340 H 5.9626090 1.5388220 0.7002520 H 5.5665410 1.9526180 -0.6732470 H -3.7000500 -1.1811820 -1.6626020 H 5.5416860 1.0050240 1.5633240 H -10.0131330 1.3582140 -1.0875880 H -4.5880190 1.1996400 2.2510190 C -1.3598600 0.0497590 -0.6254060 H -2.3736650 -1.6680740 0.5707970 H 4.2189080 0.3170830 2.9443290 H -6.9579330 -0.7188200 1.4971450 C -0.5681130 1.0322210 0.0008410 O -7.7162560 -1.4457490 -0.1491370 O -7.8827760 -0.8057810 0.2054430 O 7.4326800 -0.1557270 -0.9887200 O -1.0509030 2.2889410 0.0317170 H -7.8997070 -2.2814960 -0.5873940 H -8.5301140 -0.0793700 0.0167600 H 7.1542420 0.8485670 -0.9727740 C -0.6654430 3.1230410 1.1172050 H -8.4513980 -1.2313970 0.4802660 H -8.3380090 -1.6521310 0.2432820 H 8.3772190 -0.2801750 -0.8401590 C 0.6641920 0.6712170 0.5386950 O -9.6872560 -0.8627780 1.4835730 O -3.5435970 0.3720290 -1.2470810 O 3.5161100 -1.8472570 -0.3741620 C 1.1556980 -0.6363260 0.4213660 H -10.4356180 -0.3014440 1.2607570 H -5.1257420 -0.3459530 -0.9194950 H 2.8095270 -2.3887310 -0.7436850 C 2.4958120 -1.0335050 1.0132180 H -9.8251030 -1.1725860 2.3832760 H -3.0532550 0.6109610 -2.0415480 H 5.2907800 -1.9265870 0.0422250 C 3.4998900 0.1260750 1.0788300 H -4.7383340 -1.0247870 0.3586350 H -10.0428400 1.6270480 0.4344390 H 6.6478030 2.9178330 -1.3162430 C 4.8615430 -0.3191170 1.5945820 C 1.4828110 0.3768440 -0.9550790 C 1.4485270 0.0410150 -0.9169800 C -1.1017930 -0.0253820 -0.0662640 O 5.5128050 -1.2325200 0.6877910 C 0.6680110 1.3341550 -0.3148640 C 0.6250480 1.0824180 -0.4308440 C -0.0867410 0.9235700 -0.3061510 H 5.9053770 -0.6109980 -0.3471060 O 1.2944590 2.4136830 0.1929810 O 1.2495800 2.2457010 -0.1449410 O -0.3800260 2.1346070 -0.8461720 O 3.7081050 0.7104760 -0.2031270 C 0.5226440 3.3713360 0.8987710 C 0.4712760 3.3264930 0.3366080 C -1.0761670 3.0281260 0.0299920 H 2.8504420 0.9443050 -0.5826460 C -0.7079520 1.1343760 -0.2598870 C -0.7376450 0.8610390 -0.2795330 C 1.2354170 0.6057120 -0.0415370 C 0.3800910 -1.5881150 -0.2303190 C -1.2886940 0.0189950 -0.8763310 C -1.2981730 -0.3751710 -0.6298180 C 1.5775240 -0.6397110 0.4939060 C -0.8643860 -1.2388540 -0.7452870 C -2.7635410 -0.2704960 -0.8122830 C -2.7775350 -0.5905440 -0.4919730 C 2.9980760 -1.0730040 0.7371310 O -2.5799900 0.2977840 -1.1773430 C -3.7161120 0.9294390 -0.7145460 C -3.2973890 -0.5192600 0.9596060 C 4.0363880 0.0401960 0.9133030 H -1.3275400 3.9848520 1.0834330 C -5.1655320 0.4988700 -0.9254260 C -4.7739690 -0.1297640 1.0201340 C 5.3624330 -0.5027760 1.4369270 H -0.8024510 2.5911370 2.0614820 O -5.5293650 -0.4724190 0.1073410 O -5.4980140 -0.7486930 -0.0979980 O 5.9828310 -1.3908870 0.4816580 H 0.3667540 3.4667030 1.0062300 H -6.4993670 -0.9600630 -0.0002400 H -6.5922300 -0.7511220 -0.0037060 H 6.7819100 -0.7713670 -0.3253720 H 1.2277690 1.4324870 1.0643920 O -3.5941900 1.6210490 0.5029050 O -3.0378780 -1.7176780 1.6398510 O 4.2785660 0.7110310 -0.3211830 H 2.3549910 -1.4067390 2.0335230 H -3.4819800 0.9797670 1.2145450 H -3.2108020 -2.4747540 1.0716460 H 3.9757450 0.1377540 -1.0391660 H 3.1320440 0.8755040 1.7891580 C -0.4819340 -0.8951850 -1.5459090 C -0.4898750 -1.3833940 -1.1306590 C 0.5622490 -1.5531600 0.7704630 H 5.5288520 0.5371420 1.6949090 C 0.8970510 -0.7175070 -1.5696680 C 0.8800240 -1.1726070 -1.2623390 C -0.7662840 -1.2587640 0.4840310 H 4.7635870 -0.8053370 2.5660430 O 2.8341150 0.4922560 -1.0643300 O 2.7757980 0.2012600 -1.1483340 O -2.3463800 0.3599450 -0.4099960 H 0.7065490 -2.6189660 -0.2991940 H 1.2248880 4.1286970 1.2366720 H 1.1652770 4.1479400 0.4936610 H -1.3103220 3.9099830 -0.5618580 H -1.4824590 -1.9835500 -1.2341150 H -0.2232420 3.8309440 0.2447320 H -0.2826940 3.6215930 -0.3987650 H -1.9952340 2.5804530 0.4103400 O 8.4240050 1.0048140 -1.7965900 H 0.0323120 2.9142160 1.7624770 H -0.0108510 3.0694980 1.2845080 H -0.4261510 3.3072700 0.8644620 H 8.8733020 0.7787250 -2.6168050 H -1.3355650 1.8591880 0.2378720 H -1.3766410 1.6546570 0.0891590 H 1.9765570 1.3661070 -0.2560780 O 6.0961240 0.0367340 -1.2567740 H -3.0359300 -0.8511560 -1.7008750 H -3.0186250 -1.5912300 -0.8766350 H 3.0253240 -1.7025600 1.6335580 H 5.3762810 0.6905210 -1.2614000 H -3.4722340 1.6306650 -1.5172610 H -2.7532700 0.2563730 1.5048130 H 3.6543550 0.7693060 1.6327150 H 7.0006650 0.4333310 -1.4176710 H -5.8337470 1.3460990 -0.7878810 H -5.2284070 -0.5180080 1.9291160 H 6.0687780 0.3147660 1.5931540 O 3.0823650 -2.1220940 0.2893430 H -5.3163630 0.0393250 -1.9039140 H -4.9112140 0.9479100 0.9426130 H 5.2289090 -1.0388650 2.3777570 H 2.7676720 -2.0963960 -0.6223190 H -0.9203620 -1.7479160 -2.0537160 H -0.9157320 -2.3398690 -1.4119620 H 0.8032520 -2.5160510 1.2112820 H 4.8437270 -1.9122220 0.4503440 H 1.5477750 -1.4210750 -2.0752430 H 1.5336490 -1.9465370 -1.6443940 H -1.5342780 -2.0007540 0.6513030 H 9.0465650 1.4987980 -1.2553300 H 2.9406650 -1.5687390 2.1496100 H 4.6525330 -2.7846890 0.7576700 H -5.5273560 -1.6001410 -2.2326450 H -4.5162610 0.8892040 -2.4616000 --------------------------------------------------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------ Reaction Pathways for BE Formation via Nucleophilic Addition of Mannose ------------------------------------------------------------------------ --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- BE1 Electronic Energy (-1529.47484019) Enthalpy (-1528.965881) Free Energy (-1529.067917) Coordinates --------------------------------------- C 3.4860040 0.7174120 -0.7344030 C 2.8443200 0.6468390 0.5634640 O 3.5103810 -0.1156850 1.4532980 C 2.9070540 -0.2934730 2.7300620 C 1.6750380 1.3009850 0.7748600 C 1.0813820 2.0927040 -0.2754090 C -0.0994310 2.7494470 -0.1167140 C -0.9664310 2.7032280 1.1158550 C -2.2779020 3.4587710 0.9200520 O -3.0630200 2.8967020 -0.1082530 H -3.2891280 1.9879330 0.1379850 O -1.2085430 1.3770890 1.5454690 H -1.1775040 0.7615750 0.7922740 C 1.7454160 2.1654030 -1.5494310 C 2.9038640 1.4972140 -1.7733210 O 4.5746070 0.0957310 -0.9848120 H 2.8240720 0.6629950 3.2521710 H 1.9193720 -0.7502140 2.6268930 H 3.5613290 -0.9603440 3.2852440 H 1.1580140 1.2344690 1.7227910 H -0.4559720 3.3557710 -0.9456000 H -0.4178050 3.2073600 1.9254260 H -2.8184410 3.4588730 1.8714930 H -2.0735070 4.4953520 0.6411540 H 1.2873580 2.7533850 -2.3365130 H 3.4208160 1.5205410 -2.7236020 H 5.0176900 -0.4963090 -0.2481920 O -3.1970690 0.1361150 -0.5736290 O -3.5766490 -3.4276500 0.2284600 O -0.9302900 -3.2488510 -0.6767310 O -0.4567300 -0.6062050 -0.3832380 O -1.7212240 1.2190530 -1.9110250 O -5.4281820 -1.8150720 1.4210620 C -2.9542190 -2.1737520 0.0792720 C -1.9609520 -2.3624310 -1.0614830 C -3.9320570 -1.0411170 -0.2499050 C -1.2849480 -1.0549770 -1.4446940 C -2.3470250 0.0018130 -1.7040990 C -4.7919180 -0.6429380 0.9405320 H -2.4034830 -1.8934670 0.9896960 H -2.5096430 -2.7579030 -1.9265360 H -4.5666460 -1.3416410 -1.0952660 H -0.6887630 -1.1932470 -2.3530190 H -2.9619840 -0.2957530 -2.5672920 H -5.5221350 0.1081550 0.6240060 H -4.1355950 -0.2073590 1.7044840 H -4.2965860 -3.3399310 0.8662810 H -1.3443370 -4.0427620 -0.3178160 H -0.0303010 -1.3974610 -0.0265090 H -2.3685200 1.9297100 -1.7849390 H -6.0547180 -1.5926880 2.1135510 O 8.3515340 -2.1577900 -0.1212380 H 8.5811190 -3.0680190 -0.3267500 H 9.0814030 -1.6142430 -0.4292630 O 5.8361190 -1.3835040 0.5438390 H 6.7442600 -1.6382720 0.2823810 H 5.8229920 -1.2367370 1.4920230 --------------------------------------- BE2 Electronic Energy (-1529.47994445) Enthalpy (-1528.968745) Free Energy (-1529.063304) Coordinates --------------------------------------- C 3.6932990 -1.4726210 -0.9204500 C 3.0582130 -1.1450620 0.3232080 O 2.8781370 -2.2266650 1.1067510 C 2.3033310 -2.0237230 2.4012120 C 2.7004690 0.1367790 0.5866650 C 2.9555650 1.1598600 -0.3982540 C 2.4752980 2.4391810 -0.3307790 C 1.4625670 3.0476460 0.5795380 C 0.3053730 3.5770210 -0.3011960 O -0.3044030 2.4956180 -0.9601120 H -1.1554740 2.2888610 -0.5286270 O 0.9617600 2.1929350 1.5683320 H 0.4611220 1.4711160 1.1298950 C 3.6628400 0.8054500 -1.6026280 C 4.0083020 -0.4833830 -1.8701270 O 4.0028420 -2.7160190 -1.1665450 H 2.9483920 -1.3718720 2.9947770 H 1.3029470 -1.5944790 2.3091880 H 2.2454700 -3.0073270 2.8574770 H 2.2274040 0.4010940 1.5185610 H 2.7995770 3.1154140 -1.1208040 H 1.9304570 3.9095860 1.0735490 H -0.4014380 4.0828260 0.3606150 H 0.6790850 4.2920520 -1.0386360 H 3.8799870 1.5847940 -2.3238970 H 4.5042940 -0.7818810 -2.7840430 H -2.1642200 1.9846730 1.6233540 O -1.7339020 -0.0903910 -1.6106260 O -4.1070740 -2.0122370 0.4427860 O -1.7375390 -2.1572480 1.9213420 O -0.3545930 -0.0727990 0.9378670 O 0.5220200 -0.0732240 -1.7230130 O -5.2877390 -0.3941730 -1.4032180 C -3.0239470 -1.1660400 0.1284970 C -1.7857010 -1.9591190 0.5206070 C -2.9453690 -0.7844800 -1.3542680 C -0.5121260 -1.2309260 0.1331630 C -0.5696880 -0.8366980 -1.3448770 C -4.0415130 0.1856650 -1.7652730 H -3.0632460 -0.2356690 0.7128140 H -1.8238320 -2.9233140 -0.0036930 H -3.0027730 -1.6985410 -1.9640180 H 0.3499120 -1.8967620 0.2744380 H -0.5663520 -1.7562860 -1.9482860 H -3.9796870 0.3623010 -2.8422290 H -3.8735960 1.1280020 -1.2328730 H -4.9130170 -1.6243490 0.0776290 H -2.6016030 -2.4888660 2.1949750 H -0.8378960 -0.1961830 1.7711430 H 0.3014330 0.8546790 -1.5198900 H -6.0109250 0.1243520 -1.7621780 O -1.1962710 1.4363680 3.1195450 H -1.4751720 1.4000100 4.0383980 H -0.3852620 1.9633680 3.0796750 O -2.4504680 2.2981990 0.7487960 H -3.1394260 2.9493470 0.9037220 H 3.7402220 -3.2771530 -0.4164930 --------------------------------------- TS-1 Electronic Energy (-1529.46986161) Enthalpy (-1528.960681) Free Energy (-1529.055602) Frequency (-158.45) Coordinates --------------------------------------- C 3.8142900 -2.0984120 -0.5468730 C 3.5224270 -1.0960560 0.4234080 O 4.0351930 -1.3781690 1.6394810 C 3.7750810 -0.4642200 2.6995840 C 2.7868070 0.0052320 0.0753580 C 2.3246250 0.1419360 -1.2660220 C 1.5671530 1.2402850 -1.7114670 C 1.3321130 2.5287400 -0.9619080 C 0.3432540 3.4863600 -1.6461390 O -0.9865170 3.0290850 -1.5421680 H -1.4074720 3.4604350 -0.7694920 O 1.0128360 2.3420920 0.3917950 H 0.0936140 1.9930340 0.4520030 C 2.6297780 -0.8636160 -2.2142130 C 3.3632780 -1.9731800 -1.8625300 O 4.5213260 -3.1569340 -0.1981210 H 4.2039830 0.5143390 2.4708170 H 2.6984190 -0.3773310 2.8694370 H 4.2557130 -0.8810360 3.5798020 H 2.5475830 0.7737460 0.7965710 H 1.4336710 1.3118770 -2.7871200 H 2.3182480 3.0200520 -1.0059210 H 0.4415340 4.4616980 -1.1640290 H 0.5994830 3.5906780 -2.7041860 H 2.2726350 -0.7535740 -3.2321340 H 3.6115210 -2.7522710 -2.5713480 H -1.4257650 3.9713000 1.5144990 O -2.2698560 -0.6892230 -1.3783180 O -3.5845910 -2.4958020 1.5461320 O -1.5823060 -0.8976290 2.6598410 O -1.3087820 1.0385240 0.7756280 O -0.4366220 0.5346600 -1.7300220 O -5.1832010 -2.6195420 -0.6503270 C -3.0292210 -1.4445130 0.7914750 C -1.6070500 -1.3060220 1.3092880 C -2.9871090 -1.7237670 -0.7150530 C -0.8234430 -0.2693370 0.5270140 C -0.9393750 -0.5325910 -0.9751340 C -4.3650090 -1.7014940 -1.3594140 H -3.5711650 -0.5023570 0.9556990 H -1.1183920 -2.2843750 1.1944180 H -2.5073000 -2.6988290 -0.8857770 H 0.2356380 -0.3308150 0.8108750 H -0.3459540 -1.4215320 -1.2339510 H -4.2741030 -1.9759370 -2.4137250 H -4.7594290 -0.6819150 -1.2901020 H -4.4355700 -2.7374820 1.1570450 H -2.2128190 -1.4473200 3.1413000 H -1.4480600 1.1353710 1.7308020 H -0.9764570 1.3592920 -1.6041970 H -6.0454700 -2.6830570 -1.0675410 O -0.3982770 2.9733010 2.7146770 H -0.2922350 3.1661810 3.6502360 H 0.4754460 3.0487660 2.3084870 O -1.6863390 4.3581040 0.6631810 H -2.4385580 4.9332720 0.8200640 H 4.7627680 -3.0960180 0.7389990 --------------------------------------- BE3 Electronic Energy (-1529.49338588) Enthalpy (-1528.983632) Free Energy (-1529.078088) Coordinates --------------------------------------- C 3.7230450 -2.2485620 -0.4914540 C 3.5414460 -1.1220050 0.3343050 O 4.2802050 -1.1558570 1.4726890 C 4.1696860 -0.0679080 2.3737110 C 2.6746660 -0.1076430 -0.0390690 C 1.9750820 -0.2022610 -1.2529750 C 0.9995210 0.8423580 -1.7281350 C 1.1810050 2.2753270 -1.2055270 C 0.2236060 3.2377270 -1.9121370 O -1.1553890 2.9378770 -1.5494790 H -1.4729480 3.5028570 -0.6599940 O 1.0026970 2.3896430 0.1935570 H 0.1660740 1.9576970 0.4679930 C 2.1774350 -1.3100340 -2.0717530 C 3.0398000 -2.3337080 -1.6929820 O 4.5612440 -3.2309840 -0.1234020 H 4.4838580 0.8634780 1.8946890 H 3.1431490 0.0275360 2.7399290 H 4.8334450 -0.2937890 3.2039040 H 2.5412560 0.7552540 0.5980720 H 1.0807390 0.8898660 -2.8181630 H 2.2022610 2.5926270 -1.4339000 H 0.4006630 4.2639670 -1.5914080 H 0.2942700 3.1739840 -2.9975490 H 1.6576810 -1.3790890 -3.0219060 H 3.2064570 -3.1978620 -2.3234920 H -1.0674090 4.3560940 1.0767270 O -2.1743320 -0.7175070 -1.1732830 O -3.5861150 -2.4692700 1.7341920 O -1.6687540 -0.7668150 2.8692130 O -1.2532990 1.0584080 0.9674460 O -0.4099430 0.5316940 -1.4937890 O -5.0720490 -2.7016930 -0.5306840 C -3.0092360 -1.4401710 0.9685700 C -1.6140120 -1.2652950 1.5488710 C -2.8966830 -1.7594610 -0.5254090 C -0.7788630 -0.2720530 0.7592670 C -0.8547380 -0.5728600 -0.7381540 C -4.2439020 -1.7882480 -1.2315250 H -3.5697090 -0.4995390 1.0758660 H -1.1189490 -2.2453980 1.5239760 H -2.3844360 -2.7239260 -0.6535960 H 0.2651580 -0.3401500 1.0850270 H -0.2617710 -1.4665620 -0.9695580 H -4.0989490 -2.0922350 -2.2716130 H -4.6644960 -0.7764960 -1.2124790 H -4.4115250 -2.7439180 1.3133690 H -2.2885930 -1.3136740 3.3673570 H -1.5286260 1.1049980 1.8956620 H -1.2338370 1.9426970 -1.4611020 H -5.9019510 -2.8235700 -0.9976960 O 0.2121410 4.2202630 2.0473420 H 0.6160790 4.8747560 2.6228590 H 0.9094430 3.7627680 1.5532000 O -1.7339440 4.3139770 0.3373380 H -2.6282060 4.3596590 0.6871750 H 4.9640080 -3.0011390 0.7238980 --------------------------------------- ------------------------------------------------------------------------ Reaction Pathways for BE Formation via Nucleophilic Addition of Xylose ------------------------------------------------------------------------ --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- BE1 Electronic Energy (-1414.94500114) Enthalpy (-1414.472086) Free Energy (-1414.569045) Coordinates --------------------------------------- C -3.0305260 -0.7174790 -0.8805550 C -2.4689080 -0.7061830 0.4550920 O -3.2276280 -0.0471230 1.3538090 C -2.7118990 0.0639360 2.6756420 C -1.2776730 -1.3106360 0.6924470 C -0.5825150 -1.9950120 -0.3704420 C 0.6155090 -2.6133070 -0.1826540 C 1.4025870 -2.6284860 1.1030480 C 2.7623080 -3.3032650 0.9373450 O 3.5860250 -2.6255160 0.0135980 H 3.8021250 -1.7510420 0.3684130 O 1.5378330 -1.3365210 1.6589020 H 1.5622110 -0.6622370 0.9581210 C -1.1654650 -2.0077830 -1.6850980 C -2.3445830 -1.3854870 -1.9335380 O -4.1389880 -0.1409190 -1.1533760 H -2.6077290 -0.9237530 3.1316210 H -1.7461610 0.5757660 2.6685920 H -3.4334410 0.6536530 3.2348300 H -0.8196680 -1.2856810 1.6721460 H 1.0451970 -3.1451660 -1.0280850 H 0.8329110 -3.2289130 1.8282820 H 3.2391900 -3.3579440 1.9201830 H 2.6286240 -4.3211790 0.5629300 H -0.6310460 -2.5135780 -2.4811270 H -2.8036280 -1.3673550 -2.9132260 H -4.6615520 0.3622860 -0.4038920 O 3.6711820 0.1692800 -0.2415260 O 3.9093250 3.6736400 0.8033270 O 1.2775430 3.4788740 -0.2254230 O 0.8925670 0.8169430 -0.1157400 O 2.2637120 -0.8803440 -1.6826310 C 3.3194360 2.4190420 0.5273220 C 2.3571180 2.6622410 -0.6271930 C 4.3468130 1.3674130 0.1193080 C 1.7465240 1.3524660 -1.1134930 C 2.8489410 0.3381980 -1.3883330 H 2.7504090 2.0496650 1.3888790 H 2.9169720 3.1320660 -1.4471980 H 4.9524480 1.7376040 -0.7180550 H 1.1831870 1.5254900 -2.0367330 H 3.4818590 0.6983080 -2.2146490 H 4.3396260 3.6608480 1.6624320 H 1.6402730 4.2806120 0.1679980 H 0.4084160 1.5660580 0.2567250 H 2.9198570 -1.5819240 -1.5424160 O -8.1318950 1.7152990 -0.3390990 H -8.4448900 2.6124420 -0.4826110 H -8.7906100 1.1301860 -0.7222220 O -5.5864860 1.1262700 0.4033710 H -6.5005510 1.3189780 0.1115570 H -5.6077100 0.9035360 1.3365490 H 5.0121630 1.1182510 0.9459010 --------------------------------------- BE2 Electronic Energy (-1414.94927803) Enthalpy (-1414.474242) Free Energy (-1414.563517) Coordinates --------------------------------------- C 3.4885790 -1.4040050 -0.5127940 C 2.6611580 -1.0980940 0.6180080 O 2.3843220 -2.1882980 1.3607490 C 1.6142270 -2.0027730 2.5517060 C 2.2395020 0.1741440 0.8271540 C 2.6209190 1.2087340 -0.1034320 C 2.1018740 2.4745700 -0.1126460 C 0.9385460 3.0493730 0.6227150 C -0.0769670 3.5475150 -0.4334050 O -0.5337690 2.4505610 -1.1828590 H -1.4424810 2.2187170 -0.9099640 O 0.3109840 2.1740140 1.5171950 H -0.0952380 1.4417620 1.0041940 C 3.5158110 0.8776530 -1.1832560 C 3.9262060 -0.4019900 -1.3981980 O 3.8596080 -2.6389480 -0.7123590 H 2.1492280 -1.3448350 3.2403800 H 0.6338690 -1.5866880 2.3080080 H 1.5023000 -2.9898830 2.9900390 H 1.6221280 0.4222390 1.6752390 H 2.5294310 3.1633020 -0.8402450 H 1.2944270 3.9216690 1.1867260 H -0.8983760 4.0262700 0.1047160 H 0.3882960 4.2793960 -1.0988810 H 3.8255850 1.6661390 -1.8593440 H 4.5647660 -0.6838370 -2.2247390 H -2.7996310 1.9590770 1.0678250 O -1.7781230 -0.1165720 -2.0476640 O -4.4863790 -2.0100400 -0.4481020 O -2.3903210 -2.1887060 1.4388010 O -0.8556300 -0.1156840 0.7075550 O 0.4626840 -0.0979240 -1.7566040 C -3.3388920 -1.1873480 -0.5553690 C -2.2033410 -1.9967860 0.0497680 C -2.9941790 -0.8402150 -2.0012310 C -0.8780080 -1.2693620 -0.1188670 C -0.6787880 -0.8628820 -1.5841030 H -3.4607510 -0.2570630 0.0103340 H -2.1545840 -2.9623340 -0.4717600 H -2.9241750 -1.7602200 -2.5982640 H -0.0546530 -1.9392970 0.1633730 H -0.5692230 -1.7799810 -2.1824450 H -5.2803050 -1.4975860 -0.6219500 H -3.2801080 -2.5372190 1.5686490 H -1.4681460 -0.2413750 1.4504140 H 0.1986260 0.8312400 -1.6222890 O -2.0667220 1.4409400 2.6986380 H -2.4723880 1.4379500 3.5696510 H -1.2509100 1.9595670 2.7579500 O -2.9387890 2.1936490 0.1349040 H -3.6611030 2.8262140 0.1104440 H 3.4969340 -3.2107880 -0.0140130 H -3.7563230 -0.1975740 -2.4423970 --------------------------------------- TS-1 Electronic Energy (-1414.93967001) Enthalpy (-1414.466625) Free Energy (-1414.556237) Frequency (-164.24) Coordinates --------------------------------------- C -4.0740320 0.7213810 -0.4475080 C -3.3511740 0.0950060 0.6094450 O -3.8355950 0.4036520 1.8307610 C -3.1747090 -0.1437870 2.9665500 C -2.2849990 -0.7164400 0.3273460 C -1.9135990 -0.9354970 -1.0314970 C -0.8375510 -1.7562070 -1.4122860 C -0.0708290 -2.6990040 -0.5178040 C 1.1448780 -3.3581480 -1.1890660 O 2.2075560 -2.4473420 -1.3564170 H 2.8273350 -2.5454800 -0.6043150 O 0.2695780 -2.1399690 0.7240660 H 0.9904630 -1.4845540 0.5827780 C -2.6484620 -0.3069850 -2.0653260 C -3.7143920 0.5148800 -1.7809660 O -5.0972250 1.5045520 -0.1624190 H -3.2247310 -1.2350770 2.9454170 H -2.1333910 0.1884510 2.9958570 H -3.7075530 0.2333120 3.8345300 H -1.7175890 -1.1951560 1.1128700 H -0.7708330 -1.9811730 -2.4728930 H -0.7974620 -3.5068130 -0.3308550 H 1.4612620 -4.1897930 -0.5552900 H 0.8590520 -3.7529030 -2.1681230 H -2.3578510 -0.4765460 -3.0961470 H -4.2923470 1.0031240 -2.5546870 H 3.2359420 -2.5425510 1.7019380 O 1.9856630 1.4606050 -1.9681140 O 2.8192980 4.1385190 0.3992670 O 1.6557030 2.1768600 2.0685370 O 1.9519060 -0.0406060 0.5537300 O 0.7455420 -0.3930470 -1.8273760 C 2.5974500 2.8267090 -0.0788960 C 1.3934450 2.3111360 0.6893290 C 2.2656510 2.7926290 -1.5683720 C 0.9886620 0.9325770 0.1901620 C 0.8640480 0.9125330 -1.3377240 H 3.4566510 2.1759220 0.1192190 H 0.5636350 3.0128810 0.5203640 H 1.4111230 3.4523250 -1.7737320 H 0.0139360 0.6678370 0.6214850 H -0.0484920 1.4529770 -1.6307700 H 3.6899870 4.4482730 0.1355510 H 2.0545700 2.9999760 2.3742980 H 2.1838150 0.0895080 1.4867380 H 1.5698990 -0.9223050 -1.6692150 O 2.0060950 -1.7440420 2.8720920 H 2.0577740 -1.7800770 3.8311580 H 1.1993650 -2.2098640 2.6139970 O 3.5436030 -2.9816570 0.8931380 H 4.4675440 -3.2107740 1.0165330 H -5.2252800 1.5412340 0.7980120 H 3.1098710 3.1223520 -2.1731620 --------------------------------------- BE3 Electronic Energy (-1414.96350817) Enthalpy (-1414.489920) Free Energy (-1414.579392) Coordinates --------------------------------------- C -4.0888180 0.6370520 -0.4363680 C -3.3963900 -0.1871140 0.4722570 O -4.0231120 -0.3267270 1.6683520 C -3.4125960 -1.1445130 2.6512700 C -2.1917130 -0.7714430 0.1159190 C -1.6600610 -0.5439440 -1.1639130 C -0.3511810 -1.1256350 -1.6305410 C 0.1393050 -2.4088240 -0.9441250 C 1.3803100 -2.9641340 -1.6469850 O 2.5101620 -2.0606300 -1.4749380 H 3.0933630 -2.3078270 -0.5745430 O 0.4281900 -2.2279920 0.4292730 H 0.9670220 -1.4194700 0.5627720 C -2.3636050 0.2538010 -2.0622120 C -3.5674650 0.8502560 -1.7013990 O -5.2535090 1.2052070 -0.0843820 H -3.3130080 -2.1720730 2.2909310 H -2.4309640 -0.7484340 2.9278180 H -4.0713150 -1.1224570 3.5152260 H -1.6651970 -1.4028590 0.8177780 H -0.4569310 -1.3516200 -2.6958590 H -0.6513420 -3.1604730 -1.0199410 H 1.6848890 -3.9105790 -1.2011030 H 1.2292120 -3.0937410 -2.7182600 H -1.9718420 0.4133510 -3.0616520 H -4.1235530 1.4701060 -2.3932330 H 3.1965110 -2.9740890 1.2836280 O 1.8674020 1.6839810 -1.6140770 O 2.5136110 4.3286950 0.8422990 O 1.4793380 2.2108120 2.4209780 O 1.8234740 0.0892570 0.8504770 O 0.7944370 -0.2206670 -1.5670740 C 2.3710920 3.0265850 0.3150430 C 1.1918230 2.4176980 1.0546610 C 2.0624780 3.0214470 -1.1788430 C 0.8306910 1.0494170 0.4915220 C 0.7449270 1.0842050 -1.0382100 H 3.2646320 2.4188850 0.5015640 H 0.3329470 3.0921180 0.9342490 H 1.1735990 3.6339780 -1.3810080 H -0.1391830 0.7396520 0.8961720 H -0.1757880 1.5959460 -1.3463440 H 3.3599210 4.7060570 0.5871060 H 1.7990560 3.0419140 2.7910640 H 2.0944300 0.2997320 1.7565520 H 2.1558700 -1.1242200 -1.5002060 O 2.0419000 -3.2293470 2.3775800 H 1.9911110 -3.9071080 3.0564590 H 1.1942670 -3.1917460 1.9080580 O 3.7330620 -2.7803570 0.4663960 H 4.5931670 -2.4213810 0.7017730 H -5.4778180 0.9340270 0.8151290 H 2.8945270 3.4153430 -1.7616560 --------------------------------------- ------------------------------------------------------------ Reaction Pathways for the Deconstruction of the PG Linkage ------------------------------------------------------------ --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- M_O1-C4'/X_O1-C4' Reactant Electronic Energy (-1185.90050688)/(-1071.37530581) Enthalpy (-1185.499498)/(-1071.010094) Free Energy (-1185.576601)/(-1071.081841) Coordinates ------------------------------------------------------------------------------------ O -0.9879700 0.8089470 0.3539400 O 1.1055860 -1.2171520 0.6394850 O -4.4198940 0.1468670 -0.5749630 O 4.6104010 -1.3754640 -0.2324240 O -3.1214370 -2.3417640 -1.2651180 O 3.8435340 1.2435750 -1.2639360 O -0.8224340 -2.1239990 0.3519950 O 1.5046560 1.6636020 0.2647360 O -1.1337420 -0.8447790 2.4882400 O 1.5205650 0.6393550 2.5530680 O -4.0259440 2.7812390 0.4029820 C 3.4177420 -0.7250200 0.1042380 C -3.1129290 -0.1727440 -0.1685530 C 2.9514330 0.1859260 -1.0303690 C -2.4445500 -1.1161990 -1.1642050 C 2.3742200 -1.8105070 0.3431100 C -2.3207030 1.1304380 -0.0727850 C 1.5256430 0.6742870 -0.8032610 C -0.9665080 -1.2945400 -0.8355760 C 0.5870680 -0.4764990 -0.4437020 C -0.2766180 0.0485250 -0.5989740 H 3.5336980 -0.1329520 1.0256510 C -2.9150080 2.1140530 0.9319680 H 2.9484300 -0.4123680 -1.9484700 H -3.1246950 -0.6392410 0.8300950 H 2.2982180 -2.4540990 -0.5418480 H -2.5088290 -0.6546090 -2.1556980 H 1.1598940 1.1999060 -1.6865980 H -2.2882740 1.6196640 -1.0561510 H 0.4470730 -1.1339730 -1.3144060 H -0.4632560 -1.8447220 -1.6320190 H 5.2612340 -0.7205040 -0.5081850 H -0.2045400 0.6067480 -1.5436520 H 3.8068570 1.8648280 -0.5279400 H -2.1619820 2.8715520 1.1571290 H 1.5310280 1.2596960 1.2203850 H -3.1570040 1.5815000 1.8632900 H 1.0784630 -0.2162790 2.4540620 H -4.8923490 -0.6638960 -0.7976100 C -1.7629650 -0.6652320 -0.0908410 H -2.9777980 -2.8573210 -0.4632970 C -1.7786930 -2.0478170 -0.0758250 H -0.9661820 -1.6152830 1.2452780 C -2.9560540 0.0661100 -0.1412440 H -4.6928990 2.1292870 0.1590900 C -2.9998110 -2.7199080 -0.1319460 H -0.8622540 0.0628650 2.2873470 C -4.1666110 -0.6079310 -0.1873280 C 1.9743720 0.7180950 -0.1926830 C -4.1825930 -2.0032300 -0.1859930 C 1.7376940 2.0699240 -0.3620230 C -4.0279940 2.2049570 -0.1144560 C 3.2811190 0.2226430 -0.1069940 O -2.8274430 1.4330830 -0.1442320 C 2.8176900 2.9464730 -0.4672280 H -0.8510680 -2.6000170 0.0042700 C 4.3498410 1.1003810 -0.2026780 H -3.0139840 -3.8018710 -0.1222020 C 4.1120690 2.4629640 -0.3863650 H -5.1002800 -0.0644160 -0.2317060 C 4.7215670 -1.6574190 0.2350490 H -5.1327490 -2.5199940 -0.2254580 O 3.4037900 -1.1342380 0.0663670 H -4.6169990 1.9602530 0.7711860 H 0.7222010 2.4443460 -0.3886170 H -3.7184690 3.2470090 -0.0674530 H 2.6345950 4.0044310 -0.6018280 H -4.6136260 2.0372030 -1.0200180 H 5.3676530 0.7402870 -0.1437290 O -0.6107240 0.1003360 -0.0481550 H 4.9532180 3.1397460 -0.4627740 H 1.2547190 1.0466760 3.3834370 H 5.2054430 -1.2004360 1.1000030 O -0.5679560 2.9019700 0.0963240 H 4.6050860 -2.7255070 0.4068990 H -1.3498450 2.3133230 -0.0292740 H 5.3163470 -1.4939340 -0.6652710 H 0.5982720 2.2628630 0.1790770 O 0.9792300 -0.2387230 -0.0851150 H -0.6817560 3.7254570 -0.3866320 H -0.8196330 -1.0880760 3.3649380 H 2.6436290 -2.4259990 1.1989030 O 1.4449540 -2.9596930 0.4100320 H 2.1136490 -2.2534690 0.2392010 H 0.1851140 -2.5497420 0.3710390 H 1.7357440 -3.8006150 0.0457320 ------------------------------------------------------------------------------------ M_O1-C4'/X_O1-C4' TS Electronic Energy (-1185.79143896)/(-1071.26568100) Enthalpy (-1185.390950)/(-1070.901241) Free Energy (-1185.468615)/(-1070.973856) Frequency (-532.18)/(-531.95) Coordinates ------------------------------------------------------------------------------------ O 1.0734950 -0.6769710 0.3346600 O 1.2337050 -0.9669860 0.7979810 O 4.6290520 -0.2694630 -0.1477400 O 4.8178520 -1.2747980 0.4812480 O 3.6642830 2.3192580 -0.8882800 O 4.3189350 1.1441510 -1.0128740 O 1.3308230 2.2547420 0.5278310 O 1.9482490 1.8150300 0.1914780 O -1.2955990 -1.1118110 1.4869480 O -1.2144310 -0.7075110 1.8010090 O 3.9206540 -2.8940230 0.6284550 C 3.6090320 -0.5670790 0.5418350 C 3.3096980 0.1493310 0.1095890 C 3.3411200 0.1683220 -0.7712950 C 2.8505290 1.1772110 -0.9215980 C 2.5206730 -1.6021790 0.7823330 C 2.4226130 -1.0888920 0.0524680 C 1.9392460 0.7822220 -0.7633530 C 1.3809510 1.5343920 -0.6793580 C 0.9252540 -0.3101820 -0.4030350 C 0.5639930 0.2382870 -0.5992460 H 3.6045560 0.1591580 1.3654540 C 2.8179020 -2.1543590 1.0703650 H 3.4181990 -0.5578180 -1.5878960 H 3.2249110 0.5880880 1.1139120 H 2.5502020 -2.3658310 -0.0041960 H 2.9656090 0.7413450 -1.9196350 H 1.7059260 1.1644430 -1.7652500 H 2.4632540 -1.5352630 -0.9506530 H 0.8381090 -1.0441480 -1.2186550 H 1.0095380 2.1347400 -1.5193720 H 5.5113950 -0.6697940 0.1946080 H 0.4974330 -0.2388440 -1.5888570 H 4.1362380 1.8960760 -0.4352220 H 1.9885460 -2.8579310 1.1795690 H 1.2339890 2.4393890 0.0196160 H 2.9975670 -1.6799450 2.0443120 H -0.2332690 -0.8056120 1.7761090 H 5.1790320 0.5110490 -0.2859870 C -1.8609870 -0.6784140 0.0968710 H 3.4052900 2.8460850 -0.1212210 C -1.8492970 -1.9280600 -0.4776970 H 0.5211250 2.7759810 0.5771440 C -2.9132180 0.2244740 0.0067580 H 4.6575590 -2.2879250 0.4852320 C -2.9914770 -2.3035630 -1.1909040 H -0.3168750 -1.0413600 1.3971930 C -4.0278270 -0.1855700 -0.7143950 C -2.0751600 -0.7085530 -0.1147970 C -4.0751330 -1.4441220 -1.3079170 C -1.9189890 -1.7247470 -1.0280270 C -3.5084760 1.6802290 1.7761310 C -3.2541020 -0.0046120 0.0955920 O -2.7910760 1.4809270 0.5450530 C -3.0442220 -2.0685690 -1.7833680 H -0.9994110 -2.5904090 -0.3637570 C -4.3472630 -0.3746180 -0.6782450 H -3.0159820 -3.2852790 -1.6471580 C -4.2505740 -1.4041730 -1.6106170 H -4.8529180 0.5122410 -0.8093170 C -3.9176840 0.7744750 2.2300370 H -4.9526010 -1.7458300 -1.8635210 O -3.2794780 1.0520780 0.9706290 H -3.0982780 1.0319090 2.5514050 H -0.9735730 -2.2429430 -1.1371430 H -3.3667160 2.7229670 2.0499320 H -2.9564500 -2.8718820 -2.5041490 H -4.5702310 1.4761000 1.6293390 H -5.2728300 0.1741440 -0.5406220 O -0.3304620 0.2785480 -0.1422430 H -5.1134490 -1.6788800 -2.2019590 H -1.5983610 -1.4922630 2.2176220 H -3.3542310 0.0116920 2.7688770 O -0.8008040 2.6421290 -0.9620630 H -3.9118840 1.7063700 2.7902480 H -1.6304750 2.7190540 -0.4608550 H -4.9452180 0.4462180 2.0659430 H -0.5048300 1.1373680 -0.6336040 O -0.7273630 0.5219160 -0.1078280 H -0.9280970 3.0745440 -1.8125970 H -1.5271010 -2.0337890 1.6697640 H 2.6433530 -2.0846500 1.7492380 O -1.6170280 2.9040280 -0.2131630 H -2.4031580 2.7006390 0.3217730 H -1.0714510 1.4386030 -0.3330930 H -1.8805010 3.5247350 -0.9001330 ------------------------------------------------------------------------------------ M_O1-C4'/X_O1-C4' Product Electronic Energy (-1185.88590609)/(-1071.35773852) Enthalpy (-1185.482962)/(-1070.991444) Free Energy (-1185.560263)/(-1071.063589) Coordinates ------------------------------------------------------------------------------------ O -0.8774500 0.0028120 -1.3908510 O 0.7570640 -0.6359080 -0.6596270 O -2.2673030 2.5749430 0.7337290 O 3.4301870 -2.4984880 0.8389780 O -3.8917170 0.3836680 1.4344200 O 4.5232890 0.1543120 0.7316720 O -1.9860710 -1.5282270 0.9126940 O 2.1096590 1.4833770 0.6129570 O 1.4391610 -0.9447600 -1.4014370 O -1.5235920 -0.6038690 -1.5214360 O -0.1357190 3.5254160 -0.8818560 C 2.6614050 -1.3577500 0.5842590 C -1.9263060 1.2599820 0.3723180 C 3.4919130 -0.2750150 -0.1150630 C -3.1658780 0.3780020 0.2326650 C 1.5193020 -1.8213510 -0.3051370 C -1.1800030 1.3614460 -0.9478550 C 2.6137950 0.8962040 -0.5630110 C -2.7522250 -1.0393530 -0.1639300 C 1.5013790 0.3801250 -1.4692070 C -1.9759250 -1.0392540 -1.4795920 H 2.2431790 -0.9354810 1.5080570 C 0.1237900 2.1538760 -0.8516390 H 3.9742560 -0.7258850 -0.9890820 H -1.2545980 0.8098970 1.1169810 H 1.8905490 -2.2999540 -1.2155240 H -3.8242740 0.8055040 -0.5309350 H 3.2179890 1.6021420 -1.1445890 H -1.8128050 1.8030640 -1.7229440 H 1.9064380 -0.1651090 -2.3265380 H -3.6489380 -1.6484030 -0.3280790 H 4.2452300 -2.2258190 1.2772360 H -2.5957280 -0.6810570 -2.3038010 H 4.1491570 0.7698050 1.3748560 H 0.7500710 1.9287770 -1.7197800 H 1.6920530 2.3395130 0.4445070 H 0.6690580 1.8493830 0.0539640 H -0.2671230 -0.7074600 -0.9868410 H -2.9466360 2.5380980 1.4192510 C -2.6543880 -0.5011170 -0.6884240 H -3.4735040 -0.2370220 2.0443300 C -3.8308380 -1.1240820 -1.0665770 H -1.8343080 -2.4802820 0.8522880 C -2.5568300 0.2045930 0.5079640 H -0.7263140 3.7482350 -0.1515450 C -4.9382250 -1.0384340 -0.2312640 H 0.0835300 -0.3737190 -1.3032770 C -3.6680460 0.2869160 1.3382020 C 2.4896850 -0.4104460 -0.6542110 C -4.8544580 -0.3347320 0.9664440 C 3.6662990 0.0245610 -1.2274360 C -0.7078070 0.2862370 1.9836600 C 2.2663310 -0.3192880 0.7204370 O -1.3599190 0.8145010 0.8160550 C 4.6591770 0.5629360 -0.4104980 H -3.8639040 -1.6692580 -2.0019960 C 3.2529700 0.2281640 1.5284330 H -5.8636490 -1.5218970 -0.5160760 C 4.4475060 0.6655140 0.9555300 H -3.6000240 0.8455480 2.2642350 C 0.7151170 -0.5727020 2.5193500 H -5.7187830 -0.2648170 1.6146500 O 1.0493120 -0.7836420 1.1459820 H -0.5960170 -0.7969010 1.8840860 H 3.8101370 -0.0508460 -2.3003460 H 0.2712750 0.7593080 2.0264360 H 5.5871530 0.9040790 -0.8497780 H -1.2841410 0.5105620 2.8822690 H 3.1065210 0.3134910 2.5966560 O 0.5838470 1.2745160 -1.9119340 H 5.2136170 1.0882090 1.5926150 H -1.4690960 0.1503750 -2.1290670 H 0.7573400 0.4929230 2.7592330 O -0.0782440 3.0958370 -0.0183030 H -0.3008960 -0.9430590 2.6320260 H -0.7652950 2.5653420 0.4203110 H 1.3930760 -1.1274490 3.1715510 H 0.3936780 1.9803140 -1.2557420 O -1.3735890 -2.1885820 -1.8328370 H -0.3979620 3.9986820 -0.1065850 H 1.7298720 -1.1889830 -2.2891250 H 0.8406370 -2.4928000 0.2174140 O -0.0230010 -3.2703570 0.2710020 H 0.5345800 -2.5428870 0.5956160 H -0.9150630 -2.6255950 -1.0806680 H 0.5058970 -4.0731630 0.2575650 ------------------------------------------------------------------------------------ M_O1-C1/X_O1-C1 Reactant Electronic Energy (-1185.89160318)/(-1071.36617958) Enthalpy (-1185.489340)/(-1070.999969) Free Energy (-1185.566641)/(-1071.072467) Coordinates ------------------------------------------------------------------------------------ O -1.0888830 1.0225000 -1.1816680 O 0.9417510 -1.5755270 -1.3661080 O -3.9569990 -0.1093540 0.7540930 O 4.0459080 -1.5893950 0.5357830 O -2.1214600 -2.4317360 0.7909570 O 3.0897730 1.2242080 0.7731750 O -0.1748780 -2.5040640 -0.8880340 O 1.2389000 2.0224760 -0.8100150 O 0.1648330 -1.9636720 1.9239920 O 0.8159640 1.4214020 1.9765930 O -4.2820210 2.4734070 -0.3467980 C 2.7892170 -1.0712460 0.1939590 C -2.6233270 -0.1490950 0.3066180 C 2.8964570 0.3493650 -0.3438770 C -2.2711080 -1.5027460 -0.2879070 C 2.2376780 -1.9761160 -0.9002100 C -2.4629510 0.9211670 -0.7702130 C 1.6539610 0.7334870 -1.1989610 C -1.0018840 -1.4028460 -1.1820700 C 0.5213100 -0.2947380 -1.1027330 C -0.2634220 -0.0671700 -1.0280830 H 2.1108690 -1.0802960 1.0575110 C -2.8927400 2.3071250 -0.2940590 H 3.7908640 0.3926160 -0.9702010 H -1.9356310 0.0795380 1.1332250 H 2.9342220 -1.9822010 -1.7446870 H -3.1172710 -1.8237210 -0.9005690 H 1.9628490 0.7182110 -2.2496260 H -3.0769230 0.6566070 -1.6404740 H -0.2690640 -0.0672820 -1.8222780 H -1.3357870 -1.4250430 -2.2249650 H 4.3921540 -1.1202630 1.3010160 H 0.5283640 0.0222950 -1.7761430 H 3.4595870 2.0592780 0.4636830 H -2.4515080 3.0414250 -0.9690520 H 1.7464610 1.5264350 1.6065750 H -2.4911000 2.4849770 0.7140060 H 0.4487370 0.6701960 1.4171050 H -4.0746100 -0.7345570 1.4766880 C -1.3439710 -0.7750710 0.3080480 H -2.2333490 -3.3288480 0.4556640 C -1.4857650 -2.0472940 0.8290030 H -0.6943390 -2.3474270 1.5772120 C -2.4554330 -0.0405580 -0.1202880 H -4.6892700 1.8314900 0.2441280 C -2.7536810 -2.6104640 0.9344070 H 0.2390210 -1.1056260 1.3998640 C -3.7194380 -0.6088370 -0.0225940 C 1.4105420 0.9013930 0.3717090 C -3.8595850 -1.8911550 0.5050740 C 1.1622410 2.1173800 0.9799930 C -3.2738640 1.8578190 -1.3267840 C 2.6776470 0.5904300 -0.1343030 O -2.2079270 1.2205160 -0.6150590 C 2.1876480 3.0505190 1.0967120 H -0.5973990 -2.5844990 1.1386610 C 3.6972530 1.5278930 -0.0247570 H -2.8714810 -3.6064630 1.3404430 C 3.4447310 2.7523480 0.5910260 H -4.5971790 -0.0678270 -0.3489600 C 3.9982940 -0.8602280 -1.5059510 H -4.8495410 -2.3235590 0.5773990 O 2.8242910 -0.6504160 -0.7136250 H -4.0998640 2.1013230 -0.6554050 H 0.1635810 2.3203130 1.3471130 H -2.8559720 2.7739650 -1.7386340 H 1.9996370 4.0047900 1.5708340 H -3.6257440 1.2145760 -2.1350810 H 4.6859870 1.3186840 -0.4098750 O -0.0799710 -0.1981610 0.2117010 H 4.2471700 3.4747210 0.6716290 H 0.1995640 2.2040240 1.6851890 H 4.8941000 -0.8661570 -0.8816770 O -0.8970470 2.9903440 1.0960440 H 3.8747700 -1.8335280 -1.9760720 H -1.3999570 2.4137170 0.4875500 H 4.0803440 -0.0863900 -2.2710160 H 0.6792000 2.4125920 -1.4879290 O 0.3923030 -0.0436230 0.2625540 H -1.5231970 3.4609910 1.6550320 H 0.9883980 -2.4874380 1.5672590 H 2.1447740 -2.9935830 -0.5245320 O 2.2478920 -2.8463320 0.9039370 H 2.5164440 -2.1053120 0.3255890 H 0.4501610 -2.6542100 -1.6034760 H 3.0136600 -3.1272930 1.4145820 ------------------------------------------------------------------------------------ M_O1-C1/X_O1-C1 TS Electronic Energy (-1185.84830590)/(-1071.32151526) Enthalpy (-1185.450982)/(-1070.960243) Free Energy (-1185.530591)/(-1071.036621) Frequency (-824.11)/(-811.13) Coordinates ------------------------------------------------------------------------------------ O -0.0574550 0.2020370 -1.7320770 O -0.0314420 0.2315870 -1.8804620 O -2.2387780 2.4661220 0.0976260 O 2.3438080 -2.4265960 -1.1768810 O -3.3782670 -0.0930840 0.7493940 O 3.4341540 -0.2450730 0.3886620 O -2.3220290 -2.2597710 -0.4183750 O 2.1691260 2.1038540 0.2505490 O -1.6249360 -0.5971510 2.9091480 O 1.7563710 -0.8340910 2.5852200 O -0.1516470 3.7777930 -1.3485720 C 1.6645750 -1.2583500 -0.8150760 C -1.6289800 1.2292170 -0.1573750 C 2.6212300 -0.0665610 -0.7416750 C -2.6642070 0.1430750 -0.4367570 C 0.6222980 -1.0608420 -1.9075510 C -0.7367020 1.4353320 -1.3772520 C 1.7699410 1.1993770 -0.6073220 C -1.8837120 -1.1080820 -0.8593770 C 0.5024010 1.2292310 -1.2309490 C -0.6291220 -0.9476210 -1.4894770 H 1.1755120 -1.3572250 0.1600660 C 0.3521180 2.4858590 -1.1568690 H 3.2232120 -0.0386280 -1.6562470 H -1.0092790 0.9069520 0.6914790 H 1.0913630 -1.1676320 -2.8883530 H -3.3360200 0.4777680 -1.2337890 H 1.6418740 1.7161740 -1.8440290 H -1.3434700 1.7296980 -2.2418820 H -0.1333740 2.1037490 -1.1224190 H -1.8017270 -1.0976650 -2.2078350 H 2.8640910 -2.7435670 -0.4319860 H -0.0334260 -1.8221350 -1.7355220 H 4.1414890 0.4094460 0.4051560 H 1.1264940 2.3251540 -1.9086810 H 2.5575620 -0.6332070 2.0797970 H 0.8031420 2.3436710 -0.1664890 H 0.3608690 0.0277930 1.9934840 H -2.7727460 2.4015430 0.8970160 C -1.2331270 -0.4332240 0.9757930 H -4.1354560 -0.6649500 0.5786420 C -1.1917530 -1.7867450 1.2683300 H -2.4369490 -0.4868620 2.3943580 C -2.2564110 0.0865230 0.1709190 H -0.8115260 3.9588290 -0.6712460 C -2.1702970 -2.6375510 0.7508500 H -0.3224200 -1.1868380 1.9358950 C -3.2261560 -0.7613330 -0.3433290 C 1.2891020 -0.4078090 1.1784280 C -3.1777290 -2.1265530 -0.0513350 C 1.3649330 0.6293090 2.0937240 C -3.2219930 2.0304290 -0.8094290 C 2.2498590 -0.5326980 0.1649970 O -2.1782080 1.4326200 -0.0504190 C 2.4031430 1.5583460 2.0036310 H -0.4001350 -2.1672050 1.9051640 C 3.2738020 0.3996260 0.0720150 H -2.1402130 -3.6935320 0.9867050 C 3.3469390 1.4449600 0.9956680 H -4.0226380 -0.3747480 -0.9648470 C 3.0370160 -1.7995400 -1.6889180 H -3.9419220 -2.7806070 -0.4511920 O 2.0723120 -1.6038470 -0.6627390 H -4.1897710 1.8733600 -0.3278160 H 0.6162600 0.7012070 2.8750480 H -3.0002700 3.0950640 -0.8413890 H 2.4662790 2.3626250 2.7253060 H -3.2427950 1.6260360 -1.8251830 H 4.0234030 0.3184190 -0.7036860 O -0.2896870 0.4643980 1.4050610 H 4.1539020 2.1624120 0.9198910 H 2.0156720 -0.9955590 3.4965610 H 4.0336150 -1.9379640 -1.2636320 O -0.0310050 3.1943770 0.9549090 H 2.7397110 -2.7043890 -2.2149350 H -0.6004560 2.4512940 1.2241980 H 3.0424590 -0.9530930 -2.3813920 H 1.3871060 2.6402940 0.6032600 O 0.2891650 -1.3478850 1.1864660 H -0.2098950 3.9427750 1.5310970 H -1.8732680 -0.8312250 3.8076170 H -0.1800890 -1.7890830 -1.8004960 O -0.1676140 -3.6231950 -0.2797050 H 0.4204190 -3.0720810 0.2682130 H -1.5683080 -2.9301830 -0.3392420 H 0.0077690 -4.5488960 -0.0890850 ------------------------------------------------------------------------------------ M_O1-C1/X_O1-C1 Product Electronic Energy (-1185.89333841)/(-1071.38344059) Enthalpy (-1185.495070)/(-1071.018434) Free Energy (-1185.575377)/(-1071.093445) Coordinates ------------------------------------------------------------------------------------ O -0.2490310 0.4977720 -1.5895870 O 1.2765540 1.2935730 -1.7021810 O -2.7744910 1.8274530 0.6264250 O 0.7414590 2.9739260 1.5182360 O -3.1507060 -1.0071520 0.8944850 O -1.6098600 1.4991530 1.2402120 O -1.4953660 -2.4827920 -0.6670700 O -1.9302410 0.2063590 -1.0911080 O -1.0991940 -1.5213580 2.6105880 O -2.8053510 -0.8035750 1.3933470 O -1.1964480 3.8463600 -0.6365340 C 0.6634950 1.9742970 0.5239590 C -1.8860530 0.8634390 0.1233650 C -0.8115750 1.9137870 0.1494840 C -2.6246380 -0.4168150 -0.2779200 C 1.4829550 2.2977020 -0.7242910 C -1.1663610 1.4617210 -1.0871760 C -1.0307070 1.0110320 -1.0453990 C -1.6559210 -1.3326190 -1.0044480 C -0.0481730 1.2378090 -2.1827470 C -0.8713210 -0.6542210 -2.1127120 H 0.9684250 1.0009340 0.9195530 C -0.3749770 2.7119540 -0.7090190 H -1.1143120 2.9251930 -0.1651640 H -1.1200720 0.6053260 0.8726170 H 1.2095580 3.2887380 -1.1114700 H -3.4313020 -0.1365980 -0.9693030 H -0.3188180 2.1706160 -2.7010940 H -1.8996930 1.7316090 -1.8608430 H -0.1198420 0.4046180 -2.8799170 H -1.5453740 -0.4002190 -2.9437590 H 1.5576590 2.8838390 2.0191600 H -0.0901310 -1.3245610 -2.4697640 H -1.3536370 2.0264950 2.0096610 H 0.3600620 2.8943470 -1.4945910 H -2.3912820 0.1112540 1.3606590 H 0.1681040 2.5284610 0.2282240 H -2.0921650 -1.4327730 1.0470170 H -3.2222290 1.4844150 1.4069980 C 0.3607320 -1.7143980 0.7730400 H -3.7484240 -1.7284490 0.6663000 C 0.6683470 -1.4887270 2.1012890 H -1.9277540 -1.4423680 2.0934980 C 1.2941120 -1.4740030 -0.2423420 H -1.8629440 3.7010120 0.0431630 C 1.9399120 -1.0202750 2.4332150 H 0.1043070 -1.6363080 1.8671800 C 2.5637510 -1.0217200 0.0936780 C 1.6114790 -0.4071390 1.1542860 C 2.8801480 -0.7976160 1.4345050 C 1.6297390 0.4612080 2.2274960 C 1.7815350 -1.7290640 -2.5603800 C 2.2199000 -0.0958650 -0.0618720 O 0.8322840 -1.7267600 -1.4948520 C 2.2725310 1.6900480 2.0950150 H -0.0686050 -1.7119620 2.8645020 C 2.8649390 1.1304140 -0.1818050 H 2.1968390 -0.8605620 3.4725180 C 2.8898330 2.0138760 0.8956170 H 3.2999110 -0.8401980 -0.6782340 C 2.6179450 -0.6781500 -2.3255240 H 3.8761260 -0.4596660 1.6928380 O 2.1364230 -1.0436120 -1.0347930 H 2.5796190 -2.4457270 -2.3538690 H 1.1536180 0.1714880 3.1569430 H 1.2344330 -2.0383870 -3.4476030 H 2.2968690 2.3770680 2.9304870 H 2.1939620 -0.7276900 -2.6997290 H 3.3474750 1.4060740 -1.1093650 O -0.8828550 -2.2014140 0.4236950 H 3.3980440 2.9635700 0.7860600 H -3.5575000 -0.8203040 0.7021740 H 3.6931160 -0.4893800 -2.3010310 O -4.4596370 -0.8871640 -0.4986970 H 2.4221870 -1.5288710 -2.9763140 H -0.8968030 -2.3371130 -0.5372250 H 2.0823030 0.2021020 -2.6894410 H -4.1024640 -0.4448510 -1.2766840 O 0.9748690 -1.6468680 1.2893400 H -5.4155120 -0.9515550 -0.5775980 H -1.2588940 -2.0667690 3.3870790 H 2.5484040 2.2933780 -0.4927850 O 0.9853650 -3.5162260 -0.2395310 H 1.0487980 -2.4488200 0.5358610 H 0.1284220 -3.4828540 -0.7008410 H 1.6895780 -3.4960030 -0.8975500 ------------------------------------------------------------------------------------ M_C2-OH/X_C2-OH Reactant Electronic Energy (-1185.91438202)/(-1071.36109458) Enthalpy (-1185.513669)/(-1070.995445) Free Energy (-1185.589936)/(-1071.068343) Coordinates ------------------------------------------------------------------------------------ O 0.9279610 -0.9289510 0.1547140 O 0.9652980 -1.3271130 -1.0510650 O 4.3717480 -0.6353520 -0.9038160 O 4.2662440 -1.5864560 -0.4887720 O 3.3373020 2.0304400 -1.4329700 O 3.9751250 1.3173800 -0.7127960 O 1.0835390 1.9324570 0.3079280 O 1.5424400 1.5278620 0.7729360 O -1.1162040 2.9661660 0.5292960 O -0.4525480 2.8969070 0.6751060 O 2.7282370 -1.6516810 2.0531570 C 3.1569870 -0.8663670 -0.0171980 C 3.1576820 -0.1527560 -0.3933660 C 2.9348120 0.3873280 -0.8633690 C 2.5382580 0.8793070 -1.3341570 C 1.9235330 -1.7816700 -0.0922170 C 2.2264720 -1.3592380 -0.2477600 C 1.5677690 0.9886360 -0.5890460 C 1.1026790 1.1970090 -0.9411690 C 0.4526440 -0.0667300 -0.8241550 C 0.2953420 -0.0856330 -0.7775490 H 3.3243890 -0.5619810 1.0280610 C 2.7060340 -2.3385220 0.8007010 H 2.9469270 0.0817640 -1.9127070 H 3.3077970 0.3030450 0.5964250 H 2.2409310 -2.7641540 -0.4352700 H 2.5157160 0.4421260 -2.3386940 H 1.4078030 1.8650910 -1.2156710 H 2.1776240 -1.8800270 -1.2148850 H -0.1241170 0.1814580 -1.7177700 H 0.6406180 1.8514890 -1.6820090 H 5.0279750 -0.9971310 -0.5316750 H 0.1918410 -0.5962970 -1.7475180 H 3.9583150 1.6833110 0.1781750 H 3.7075840 -2.6802020 0.5303100 H -1.2394410 2.3627540 0.4158400 H 2.0167010 -3.1852150 0.8461230 H -0.7092900 3.6578660 1.2030870 H 4.9356630 0.1133820 -1.1288380 C -1.6291080 -0.6409990 0.1577290 H 3.2536770 2.5470980 -0.6235590 C -1.7594610 -2.0058510 0.3438920 H -1.8389360 2.3207580 0.3601990 C -2.7403320 0.1482290 -0.1581560 H 3.0464200 -2.2409000 2.7425580 C -3.0109030 -2.6034430 0.2194700 H -1.3684000 3.8358020 0.2078130 C -3.9883260 -0.4481200 -0.2807040 C -1.9882490 -0.6051530 -0.3347010 C -4.1146020 -1.8235090 -0.0916470 C -1.8607240 -1.9527230 -0.6157350 C -3.5681730 2.2842750 -0.8648370 C -3.2470240 -0.0420810 -0.0852350 O -2.5058940 1.4911340 -0.3284810 C -3.0020200 -2.7538540 -0.6708100 H -0.8761850 -2.5922420 0.5670610 C -4.3756150 -0.8449200 -0.1329210 H -3.1160330 -3.6712800 0.3590910 C -4.2480180 -2.2025830 -0.4305110 H -4.8631040 0.1404360 -0.5212580 C -4.5090590 1.8853380 0.5499400 H -5.0912570 -2.2799580 -0.1912340 O -3.2586980 1.3012330 0.1909740 H -4.4001220 2.3419640 -0.1606830 H -0.8808880 -2.3871960 -0.7644500 H -3.1513860 3.2762320 -1.0262900 H -2.9029390 -3.8084800 -0.8921970 H -3.9040200 1.8692840 -1.8163940 H -5.3565160 -0.4295280 0.0526330 O -0.4021860 -0.0094630 0.3155590 H -5.1354610 -2.8210090 -0.4674680 H 1.4261500 0.8299310 1.5036530 H -4.9255790 1.3875410 1.4276730 O 1.1176490 -0.1307130 2.6589440 H -4.3008490 2.9264110 0.7879110 H 1.3880270 -0.1130800 3.5825340 H -5.2106410 1.8339950 -0.2848160 H 0.6895740 2.1813660 0.8315970 O -0.9376780 0.2872610 -0.2707310 H 0.2210530 -0.4813530 2.6043920 H 1.2513510 1.3503980 1.2062840 H 1.4457660 -1.8772470 0.8854450 O 1.4099060 0.7025950 2.3964310 H 1.7367340 -0.2223740 2.3256920 H 0.1415680 2.4298490 0.4056500 H 1.8534880 1.1308620 3.1349320 ------------------------------------------------------------------------------------ M_C2-OH/X_C2-OH TS Electronic Energy (-1185.81008112)/(-1071.29191583) Enthalpy (-1185.411691)/(-1070.929200) Free Energy (-1185.492851)/(-1071.005047) Frequency (-235.49)/(-252.19) Coordinates ------------------------------------------------------------------------------------ O -0.7622680 0.8457310 -1.5827010 O 0.8264830 -1.4260450 -1.3010970 O -4.0504680 0.2629430 -0.3532590 O 4.1273650 -1.5079630 -0.5849470 O -3.1307650 -2.3553090 -0.6233030 O 3.7538980 1.3186550 -0.8523700 O -1.5361240 -2.1166180 1.6169860 O 2.2403390 1.5517250 1.5353740 O 0.9579390 -3.1305850 1.0138310 O -0.1197900 2.9068890 0.9482410 O -3.0324340 3.1529230 0.1010890 C 2.9555820 -0.9808210 -0.1462180 C -2.6949740 0.1142670 -0.2474760 C 2.7188410 0.4703240 -1.0957950 C -2.3143790 -1.3506380 -1.0431830 C 1.7984200 -1.9427940 -0.3866860 C -2.0097050 1.2504990 -0.9920970 C 1.4059660 0.8375670 -0.7993510 C -0.9321160 -1.4287010 -0.8080850 C 0.3300630 -0.1899830 -0.9483860 C -0.0845070 -0.2168730 -1.0376410 H 3.0062360 -0.5740810 0.8624460 C -1.8193610 2.4789660 -0.1007130 H 2.8086760 -0.0628190 -2.0495430 H -2.3586370 -0.0093640 0.7836710 H 2.1851820 -2.8488740 -0.8481990 H -2.5627250 -0.9999510 -2.0539310 H 1.1135570 1.8181660 -0.4377070 H -2.6537710 1.5303900 -1.8293800 H -0.3247920 0.1314080 -1.7726590 H -0.4384210 -2.3016840 -0.3897410 H 4.8746760 -0.9678020 -0.2979380 H 0.6959320 -0.4891120 -1.7621380 H 3.5796640 1.7644450 -0.0055660 H -1.1560870 3.1680430 -0.6261830 H -0.9012340 2.4006090 0.6737650 H -1.3507490 2.1825570 0.8462180 H -0.4248760 3.7816010 1.2038910 H -4.5086740 -0.4185760 0.1553210 C -1.7003940 -0.6403030 0.1668100 H -2.8077370 -2.6561100 0.2451200 C -2.0202400 -1.9547930 0.4438500 H 1.6361490 -2.4980120 0.7287290 C -2.6812460 0.2913140 -0.1892240 H -3.6639600 2.5834190 0.5509510 C -3.3495280 -2.3649040 0.3707360 H 1.4108900 -3.9300420 1.2955640 C -4.0053420 -0.1219280 -0.2665590 C 1.7394460 0.6992860 0.1586010 C -4.3286260 -1.4491590 0.0149720 C 1.8414040 2.0415970 0.4685070 C -3.1842800 2.5004020 -0.9415550 C 2.8691700 -0.0548630 -0.1790980 O -2.2345720 1.5590580 -0.4393810 C 3.0896110 2.6598230 0.4429040 H -1.2286440 -2.6468480 0.7072210 C 4.1105310 0.5668830 -0.2150030 H -3.6111240 -3.3928010 0.5843160 C 4.2116070 1.9221530 0.0973570 H -4.7879050 0.5733010 -0.5384020 C 3.7399290 -2.1303460 -0.9843250 H -5.3637070 -1.7606880 -0.0469730 O 2.6459050 -1.3780700 -0.4538960 H -3.9644380 2.6940180 -0.2024290 H 0.9447550 2.5945240 0.7205900 H -2.6262630 3.4133130 -1.1372210 H 3.1762320 3.7113060 0.6829460 H -3.6278240 2.1358160 -1.8700540 H 5.0005530 0.0105650 -0.4759010 O -0.3829450 -0.1913700 0.2722050 H 5.1845210 2.3962590 0.0688930 H 2.0824780 0.8704490 2.2089830 H 4.5433270 -2.2150160 -0.2496680 O 1.2112180 -0.7485650 2.6407040 H 3.3420710 -3.1170250 -1.2112840 H 1.0219370 -1.1143130 3.5095330 H 4.1139590 -1.6651340 -1.8982210 H 1.4862080 2.1594010 1.6120070 O 0.5022400 0.0549610 0.2256670 H 0.3657500 -0.6268630 2.1900770 H -1.5163790 -1.3982740 2.2707080 H 1.3251790 -2.1760500 0.5690410 O -1.0503000 0.3561560 2.7133090 H -0.9569790 0.7774260 3.5727600 H -0.6877700 -2.5811190 1.7114580 H -0.2162320 0.4755610 2.2432370 ------------------------------------------------------------------------------------ M_C2-OH/X_C2-OH Product Electronic Energy (-1185.90450389)/(-1071.37688999) Enthalpy (-1185.505355)/(-1071.013381) Free Energy (-1185.587530)/(-1071.090898) Coordinates ------------------------------------------------------------------------------------ O -0.3076210 0.7266960 -1.0750370 O 0.9938720 -2.1404350 -0.0369450 O -3.2950030 2.0649870 0.3251590 O 3.3058970 -1.5215060 -1.6808860 O -3.1841750 -1.7710910 -0.7254830 O 2.2824340 2.1679710 -0.7765100 O -1.5845290 -3.4341440 0.4569700 O 1.0942810 2.9225160 1.3902140 O 0.5734390 -3.5688160 -0.7900470 O -1.2117460 2.9765200 0.4918700 O -1.2688450 4.0979830 -0.2569990 C 3.1634200 -1.3205680 -0.2919830 C -1.9992740 1.5407340 0.3750650 C 2.4376070 1.0054360 -1.0879730 C -3.1190710 -0.5756310 -0.5239450 C 2.3307300 -2.4100600 0.3775990 C -1.1482520 1.8695340 -0.8597830 C 2.2188370 -0.1256950 -0.1267120 C -2.0312540 0.0109110 0.3487450 C 0.8349110 -0.7873160 -0.3199640 C -0.6413760 -0.3089350 -0.2145740 H 4.1276220 -1.1637290 0.1996470 C -0.3204360 3.1233070 -0.6630910 H 2.7315330 0.7448950 -2.1134380 H -1.4701950 1.8699620 1.2780020 H 2.5905490 -3.4151610 0.0455560 H -3.8662880 0.0991070 -0.9610460 H 2.2737310 0.2476480 0.8992190 H -1.8071310 1.9864390 -1.7271420 H 0.4225920 -0.6829870 -1.3273880 H -2.1563970 -0.4233610 1.3447140 H 3.8438670 -2.2992450 -1.8550010 H -0.5763390 -1.2451890 -0.7680900 H 1.6693840 2.6604690 0.6061050 H 0.1849470 3.4076750 -1.5900070 H -1.3754520 2.3149060 -0.2104200 H 0.4318030 2.9418430 0.1147340 H -1.7555630 3.7533420 0.3355200 H -3.2197510 3.0273860 0.3039790 C -1.3836230 -0.6146260 0.4405490 H -2.2406640 -2.8393430 -0.0305250 C -1.8749550 -1.6089890 1.2668910 H 1.1622520 -2.7897620 -0.8753990 C -2.1920110 -0.0464930 -0.5489980 H -0.8669740 4.9695170 -0.2289560 C -3.1882480 -2.0456150 1.1208800 H 1.0726920 -4.3711510 -0.9648760 C -3.4987980 -0.4906260 -0.7034180 C 1.5504050 0.0724010 0.7676900 C -3.9902100 -1.4891320 0.1349870 C 2.0519600 0.9267200 1.7386330 C -2.2596470 1.2884160 -2.5382270 C 2.3602990 -0.3383230 -0.2911790 O -1.6194070 0.9523370 -1.3034940 C 3.3632140 1.3818100 1.6541400 H -1.2119130 -2.0491520 2.0021820 C 3.6639520 0.1302670 -0.3841830 H -3.5735940 -2.8250500 1.7650510 C 4.1641810 0.9899270 0.5881940 H -4.1393740 -0.0668830 -1.4652430 C 1.9841380 -0.8835370 -2.5874040 H -5.0102600 -1.8289980 0.0080090 O 1.8236930 -1.2232460 -1.2006110 H -3.2147050 1.7875630 -2.3604570 H 1.3997040 1.2306780 2.5494320 H -1.5815950 1.9649020 -3.0532650 H 3.7527010 2.0451510 2.4157420 H -2.4151390 0.3894970 -3.1371220 H 4.2915200 -0.1898520 -1.2066940 O -0.0735610 -0.1668710 0.5914120 H 5.1845430 1.3436600 0.5136340 H 1.0980050 2.1810240 2.0788700 H 3.0167940 -1.0289970 -2.9054800 O 1.0005650 0.8627650 2.8914710 H 1.3342670 -1.5582180 -3.1424650 H 0.7811890 0.7928920 3.8251660 H 1.6707480 0.1488210 -2.7428620 H 0.1248370 3.0213880 1.0311900 O 0.2498070 -0.3790940 0.9165450 H 0.4264510 0.2693330 2.3789900 H -1.3664910 -3.0377970 1.3669780 H 2.4210720 -2.3514110 1.4679970 O -0.9391230 -2.2138380 2.5802280 H -0.7489260 -2.5383030 3.4651640 H -0.7085510 -3.5404580 -0.0757530 H -0.2863020 -1.5384200 2.3312610 ------------------------------------------------------------------------------------ M_C3-OH/X_C3-OH Reactant Electronic Energy (-1185.88675180)/(-1071.36108570) Enthalpy (-1185.484863)/(-1070.995282) Free Energy (-1185.564188)/(-1071.069869) Coordinates ------------------------------------------------------------------------------------ O 1.0364130 -1.5216210 -1.2738610 O 0.7184860 -2.0720860 -1.4763850 O 3.5880190 0.1211840 0.7434380 O 3.7231110 -1.4722900 0.5024630 O 1.1715590 2.0631250 0.6429670 O 2.0913960 1.1724390 0.5952120 O -0.5144850 1.7517600 -1.3554460 O 0.3261290 1.5245850 -1.3130040 O 0.1780260 4.0345460 -0.7774060 O 1.7541330 3.4263270 -0.7040200 O 4.4545750 -2.3040830 -0.4295630 C 2.4032150 -1.2164570 0.0981240 C 2.2907770 -0.0932810 0.2361880 C 2.2672730 0.2159830 -0.4362290 C 1.7014670 1.1967820 -0.3450730 C 2.0669870 -2.2076250 -1.0086700 C 2.3627940 -1.1562210 -0.8592900 C 1.0899200 0.2990840 -1.4482980 C 0.6093900 0.8372590 -1.3926170 C 0.1064810 -0.8549120 -1.2847620 C 0.0489670 -0.5648210 -1.1774220 H 1.6948920 -1.3488820 0.9228900 C 3.0591580 -2.4325690 -0.3968310 H 3.1973450 0.4368280 -0.9720560 H 1.6227260 -0.4661820 1.0218390 H 2.7591950 -2.0705840 -1.8472310 H 2.5180600 1.7123970 -0.8624730 H 1.4680440 0.2945480 -2.4707080 H 2.9173580 -0.7644080 -1.7227250 H -0.7124350 -0.7877510 -2.0064160 H 1.0166910 0.9022370 -2.4016400 H 3.8045270 -1.2432450 1.4347570 H -0.7164440 -0.8097490 -1.9195200 H 2.2914370 3.0024690 -0.0135200 H 2.7893630 -3.2313000 -1.0885430 H 2.2847070 4.0370940 -1.2240430 H 2.6881930 -2.7059880 0.6008700 H 0.9280600 2.3705570 -1.1393370 H 3.5061020 0.4561840 1.6450120 C -1.7868630 -0.7860470 0.1738700 H 0.7828240 3.8506050 -0.0396080 C -2.4572900 -1.9946310 0.2131810 H 0.4969900 4.7722540 -1.3057880 C -2.4825420 0.4191070 0.3022400 H 4.7001030 -1.5756440 0.1504920 C -3.8390550 -2.0041190 0.3909470 H -0.2305190 2.7529020 -1.1911190 C -3.8564670 0.4150000 0.4864110 C -1.8159400 -1.0649860 0.2294240 C -4.5271910 -0.8073970 0.5314080 C -2.0309670 -2.4237370 0.3672530 C -2.3544120 2.8253920 0.3754390 C -2.8888120 -0.1699080 0.2254210 O -1.7065950 1.5596970 0.2207120 C -3.3328340 -2.8982070 0.5112090 H -1.8884860 -2.9110800 0.1095920 C -4.1857510 -0.6361870 0.3749080 H -4.3712140 -2.9458260 0.4251230 C -4.3968500 -2.0075780 0.5194700 H -4.4114620 1.3372470 0.5925570 C -3.6024150 2.1271310 0.0606410 H -5.6000890 -0.8123340 0.6758440 O -2.5490050 1.1590850 0.0562240 H -2.8181980 2.8849030 1.3606030 H -1.1769160 -3.0906420 0.3643340 H -1.5721030 3.5770810 0.2934460 H -3.5102300 -3.9600850 0.6211610 H -3.0991060 2.9718710 -0.4088040 H -5.0290980 0.0409670 0.3791420 O -0.4177390 -0.7063800 0.0332120 H -5.4090960 -2.3730030 0.6369370 H 2.3057690 0.7786790 1.4562620 H -4.1191660 2.1064890 1.0206620 O 3.0179150 -0.1124900 2.9671500 H -3.1243700 3.0948290 -0.0764080 H 2.4435790 -0.5276800 3.6193380 H -4.3004300 1.9348730 -0.7558580 H -0.4211230 1.4681550 -0.6080320 O -0.5504090 -0.5283320 0.1153250 H 3.7061110 0.3336200 3.4723970 H 1.3933100 1.7421900 1.5310950 H 2.1755170 -3.2243430 -0.6373540 O 2.2994030 1.1606650 3.1028610 H 1.9032860 0.5287770 3.7126190 H -1.2507930 1.4729040 -0.6928720 H 2.7053930 1.8366880 3.6564090 ------------------------------------------------------------------------------------ M_C3-OH/X_C3-OH TS Electronic Energy (-1185.81775403)/(-1071.29594715) Enthalpy (-1185.420541)/(-1070.934269) Free Energy (-1185.503814)/(-1071.012718) Frequency (-411.82)/(-398.82) Coordinates ------------------------------------------------------------------------------------ O 0.5221510 -1.6101090 -1.7150830 O 0.3997120 -2.1724160 -1.4846680 O 3.4456180 -0.8296020 0.3371210 O 3.4108040 -1.8322540 0.5193550 O 1.4208880 1.9574350 1.1785940 O 1.9266460 1.4202390 1.0667310 O -0.0116570 1.9789110 -1.4255010 O 0.5461050 1.4576040 -1.4930470 O 1.9672240 3.7924110 -0.8090720 O 2.8687480 2.8746290 -1.0651000 O 2.5651990 -3.6059200 0.5318450 C 2.2365640 -1.3916880 -0.0351940 C 2.2329640 -0.5914800 -0.2627920 C 2.1961160 -0.1726070 -0.7744780 C 1.9385270 0.6601110 -0.8656640 C 1.3599190 -2.5560370 -0.5162570 C 1.6727970 -1.8674060 -0.9170360 C 0.9848780 0.1422710 -1.5877160 C 0.6716550 0.7874440 -1.6447960 C -0.1185410 -0.8890370 -1.3266900 C -0.2032570 -0.4563850 -1.4412590 H 1.5833980 -0.8107750 0.7149450 C 1.3910690 -2.9625960 0.1161210 H 3.0205980 0.5362070 -0.7738120 H 1.4305250 -0.2612990 0.5039000 H 2.0251760 -3.2797750 -0.9866140 H 2.5790800 1.5336620 -0.7701420 H 1.3609850 -0.0331490 -2.6132530 H 2.4558060 -2.2295260 -1.5895380 H -0.9305190 -0.7779990 -2.0466960 H 1.0357550 0.7725690 -2.6884250 H 3.6910140 -1.2459700 1.2433970 H -1.0523490 -0.4455380 -2.1261150 H 2.2602370 2.2156860 0.6208310 H 0.7752760 -3.7142700 -0.3793580 H 3.3299620 3.6512780 -1.3923520 H 0.8169580 -2.5467790 0.9560910 H 2.0290730 2.8091310 -1.5406650 H 3.6532320 -0.1521080 1.0083490 C -1.9352290 -0.6208260 0.1950190 H 1.5322540 2.8446210 0.8003640 C -2.6725960 -1.7847180 0.2918050 H 2.2497690 4.6804150 -1.0430870 C -2.5336580 0.6372290 0.3278290 H 3.1713590 -2.9570650 0.9016750 C -4.0427950 -1.7089560 0.5312250 H 1.1600590 3.6008900 -1.3064520 C -3.8998510 0.7083080 0.5750470 C -1.9744360 -0.6645760 0.1460460 C -4.6436520 -0.4670640 0.6753000 C -2.4581890 -1.9578360 0.1859430 C -2.2712520 3.0065690 0.3689530 C -2.8076350 0.4354380 0.3779230 O -1.7044860 1.7121730 0.1907460 C -3.8050830 -2.1757700 0.4670170 H -2.1680220 -2.7378800 0.1820310 C -4.1492750 0.2133360 0.6659470 H -4.6294120 -2.6147850 0.6093470 C -4.6370070 -1.0924140 0.7086940 H -4.3932330 1.6640260 0.6873180 C -3.0253410 2.8028200 0.5661520 H -5.7071350 -0.3994690 0.8671500 O -2.2171690 1.6627530 0.2894640 H -2.6896180 3.1046890 1.3727360 H -1.7778100 -2.7807180 0.0000160 H -1.4538370 3.7128520 0.2449760 H -4.1941940 -3.1848020 0.5012440 H -3.0410870 3.1986810 -0.3816800 H -4.8195810 1.0406800 0.8546770 O -0.5636770 -0.6499040 -0.0150980 H -5.6838150 -1.2537790 0.9334730 H 2.5224770 1.2483050 1.8081020 H -3.4140870 2.7557420 1.5853360 O 3.8728930 -0.0627280 2.6710780 H -2.3725220 3.6665500 0.4652040 H 3.6238370 -0.4268880 3.5282320 H -3.8473170 2.8769600 -0.1491950 H -0.0890660 1.5222890 -0.7497690 O -0.6339310 -0.4007200 -0.1020430 H 4.7645570 0.2833690 2.7906390 H 2.0846150 1.8795420 1.8763930 H 0.8772360 -3.0192230 0.3461050 O 3.8541850 0.9566100 2.4579670 H 3.8378080 0.5078990 3.3111430 H -0.6398900 1.8512960 -0.6836830 H 4.6382600 1.5167980 2.4780090 ------------------------------------------------------------------------------------ M_C3-OH/X_C3-OH Product Electronic Energy (-1185.90786879)/(-1071.38674046) Enthalpy (-1185.510694)/(-1071.025481) Free Energy (-1185.593379)/(-1071.102564) Coordinates ------------------------------------------------------------------------------------ O 0.0052810 1.4913170 1.7008570 O -0.0233440 -1.9323610 -1.4843200 O 3.1097850 1.5995540 -0.0890190 O 3.1714470 -2.2758260 0.0132370 O 3.7581950 -2.5001740 -1.5924050 O 4.2366320 1.7054340 1.4779180 O 0.3057810 -2.0758090 1.0224770 O 0.5919010 1.6213110 -0.9571880 O 2.1340360 -3.4983780 -0.1163310 O 2.5857150 2.8690530 0.1473730 O 1.6475790 4.1066290 -0.2214390 C 2.1379600 -1.7476810 -0.3393360 C 2.1304380 1.1532290 0.4832430 C 2.0012520 -0.2427560 -0.3758690 C 1.8927470 -0.3378620 0.5180720 C 0.9084110 -2.5761740 -0.6368490 C 1.1175710 2.1093310 1.0698810 C 0.8867750 0.2684720 -1.2872730 C 0.7245980 -0.7684710 1.3983310 C -0.3426300 -0.6194110 -1.1319860 C -0.4042820 0.2426700 1.2420920 H 1.7422690 0.0417530 0.6532800 C 0.6751370 3.1232600 -0.0112220 H 2.9658760 0.1992180 -0.6335880 H 1.6525140 -0.6092220 -0.5177020 H 1.2073780 -3.5023110 -1.1253540 H 2.8253910 -0.8349050 0.7981050 H 1.1955690 0.2308800 -2.3340430 H 1.6315870 2.6868770 1.8450330 H -1.1472070 -0.3129300 -1.8037210 H 1.0113890 -0.7895630 2.4517660 H 4.4178980 -1.2700050 0.5556950 H -1.2715680 -0.0259300 1.8485130 H 3.4906620 2.2101320 0.8659230 H -0.2155960 3.6181760 0.3776970 H 2.8427820 3.6570270 -0.3401880 H 0.4118410 2.5941690 -0.9347970 H 1.7865060 2.4449140 -0.2809050 H 4.2028030 0.4876140 -0.7731120 C -2.1115260 -0.5396350 0.4407430 H 3.0208660 -2.9380730 -0.9088950 C -2.7288320 -1.6726370 0.9318550 H 2.3622000 -4.2870250 0.3842290 C -2.8420750 0.6290890 0.1943480 H 2.4350500 3.6969450 -0.5933250 C -4.0984680 -1.6553450 1.1873450 H 1.3922940 -2.9957310 0.3366610 C -4.2077740 0.6450140 0.4436800 C -2.0898060 0.3979500 -0.4222580 C -4.8271080 -0.5018320 0.9410320 C -2.5879550 1.5833910 -0.9273500 C -2.8401980 2.8739060 -0.6276130 C -2.9304990 -0.7070140 -0.2345970 O -2.1223490 1.6886360 -0.2932370 C -3.9397390 1.6860070 -1.2487300 H -2.1308910 -2.5575690 1.1133000 C -4.2789100 -0.6028130 -0.5481800 H -4.5875010 -2.5401490 1.5731720 C -4.7757330 0.5975700 -1.0553280 H -4.7954800 1.5346660 0.2629910 C -3.1719760 -2.9553670 0.5507820 H -5.8919740 -0.4808220 1.1354740 O -2.3341960 -1.8374790 0.2637960 H -3.3041000 3.3048010 0.2618920 H -1.9133090 2.4174670 -1.0697480 H -2.1062130 3.5675870 -1.0315330 H -4.3307940 2.6141820 -1.6443540 H -3.5989070 2.6617480 -1.3836710 H -4.9469570 -1.4420150 -0.4107350 O -0.7455330 -0.5113160 0.2156940 H -5.8278950 0.6696310 -1.3000270 H 4.0863250 1.8029780 2.4245650 H -3.6326590 -3.3336180 -0.3638000 O 5.0016610 -0.5328180 0.8611040 H -2.5228280 -3.7170530 0.9771290 H 5.9242340 -0.8000870 0.8263020 H -3.9407460 -2.6809550 1.2758120 H -0.3044440 1.6732660 -0.5700810 O -0.7414560 0.2563490 -0.1323750 H 4.5688200 0.7339530 1.2133380 H 3.5384270 -2.6136960 -2.5236220 H 0.4546330 -2.8220220 0.3320520 O 4.7054690 -0.2899040 -1.1141420 H 5.6448320 -0.0885970 -1.1461130 H -0.5842070 -2.0270300 0.6181030 H 4.1640330 -1.5497730 -1.3865870 ------------------------------------------------------------------------------------ End of File