Elucidation of factors shaping reactivity of 5′-deoxyadenosyl – a prominent organic radical in biology
Abstract
This study investigates the factors modulating the reactivity of 5'-deoxyadenosyl (5'dAdo•) radical, a potent hydrogen atom abstractor, present in the active sites of radical SAM enzymes, but otherwise undergoing a rapid self-decay in aqueous solution. Here, we compare hydrogen atom abstraction (HAA) reactions between native substrates of radical SAM enzymes and 5'dAdo• in aqueous solution and in two enzymatic microenvironments and reveal that HAA efficiency of 5'dAdo• depends on (i) formation of 5'dAdo• in a pre-ordered complex with a substrate, which attenuates the unfavorable effect of substrate:5'dAdo• complex formation, (ii) hindering the conformational change associated with self-decay by performing the reaction in a tight cavity. The enzymatic cavity, however, does not have a strong effect on the HAA activity of 5'dAdo•. We performed an analysis of HAA performed by 5'dAdo• based on the three-component thermodynamic model incorporating the diagonal effect of the free energy of reaction, and the off-diagonal effect of asynchronicity and frustration. The study is based on the straightforward relationship between the off-diagonal thermodynamic effects and the electronic-structure descriptor – the redistribution of charge between the reactants during the reaction. It allows to access HAA-competent redox and acidobasic properties of 5'dAdo• that are otherwise unavailable due to its instability upon one-electron reduction and protonation. The results show that all reactions feature a favourable thermodynamic driving force and tunneling, the latter of which lowers systematically barriers by ~2 kcal mol-1. In addition, most of the reaction experience a favourable off-diagonal thermodynamic contribution. In HAA reactions, 5'dAdo• acts as a weak oxidant as well as a base, also 5'dAdo•-promoted HAA reactions proceed with quite low degree of asynchronicity of proton and electron transfer. Finally, the study elucidates the crucial and dual role of asynchronicity. It directly lowers the barrier as a part of the off-diagonal thermodynamic contribution, but also indirectly increases the non-thermodynamic part of the barrier by controlling the adiabatic coupling between proton and electron transfer. The latter signals that the reaction proceeds as a hydrogen atom transfer rather than a proton-coupled electron transfer.
Full text
Cartesian Coordinates of all the substrates from Figure 2 in main test. 1A H 7.164106533 0.138728010 0.158455011 H 4.144087300 -1.548703112 0.383910027 H 3.994319285 -0.228837016 1.511527109 H 2.678459195 1.083651076 -0.191270014 H 2.830539201 -0.239685017 -1.326540094 H 1.588977115 -1.741245128 0.252728018 H 1.441664102 -0.418443030 1.393978098 H 0.144359011 0.893628066 -0.292012021 H 0.284415021 -0.424189030 -1.435681102 H -0.952814070 -1.935714142 0.097158007 H -1.091851079 -0.662668047 1.291695095 H -1.353095097 1.770957128 1.291546094 H -2.816623205 1.009897071 1.937431142 H -2.886849206 2.639014190 1.251204092 H -3.598152257 -2.091861150 -0.128498009 H -2.205607160 -0.541341039 -1.543785114 H -2.314617165 1.722315124 -1.002338070 H -4.811390347 1.718243126 -0.227941017 O 5.354649384 0.941076066 -1.021625072 O 6.382623445 -0.285587021 0.548952042 C 5.288041383 0.152161011 -0.108324008 C 4.029169290 -0.462156033 0.443037032 C 2.758494200 -0.004458000 -0.261320019 C 1.505468109 -0.651228044 0.325312023 C 0.222417016 -0.195515014 -0.366349026 C -1.029559075 -0.850394062 0.217086015 C -2.427490175 1.654449121 1.147732080 O -5.786324402 -0.681985049 -0.010846001 C -4.621303333 -0.317565023 -0.132179009 N -3.501309253 -1.099198081 0.016098001 C -2.310902166 -0.391197028 -0.461302033 C -2.745795195 1.083206080 -0.232166016 N -4.192798304 0.951255066 -0.442179032 1B H 4.201386300 -1.563953112 0.356693026 H 4.055240292 -0.273260020 1.518005112 H 2.742230197 1.077627075 -0.148618011 H 2.886992206 -0.218423016 -1.309739092 H 1.647734121 -1.752250125 0.247097018 H 1.500147110 -0.447500032 1.407724102 H 0.206393015 0.890709066 -0.264907019 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2024
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7B C 0.769091053 -0.907498066 -0.105890007 C 0.378493027 0.426457031 -0.159611011 C 1.360182098 1.433959101 -0.067399005 N -0.167873012 -1.883552135 -0.188978014 C -1.594334114 -1.592602117 -0.289769021 C -1.884758135 -0.212137015 0.295818021 N -0.983049072 0.746097052 -0.334438024 C -3.368220244 0.214733016 0.153746011 O -3.584985258 1.442821106 0.020926002 O -4.219514304 -0.702776052 0.235016017 O 1.169108084 2.663455194 -0.086294006 N 4.290203309 -0.723565050 0.281337020 H -1.693100121 -0.273455019 1.381620100 H 3.397988242 1.641806118 0.137322010 H 0.147245010 -2.835936206 -0.113119008 H -2.152981154 -2.348437169 0.257771019 H -1.922647136 -1.621075118 -1.333188095 H -1.203680086 1.697630122 -0.073309005 H 4.503245323 -1.690730121 0.094795007 H 5.002451359 -0.073766005 -0.012067001 N 2.066812148 -1.312150092 0.015881001 C 2.979670214 -0.380654027 0.094036007 N 2.674460192 0.942085070 0.051542004 8A O -2.810001202 -1.368372100 1.810407128 O -4.598584330 1.650776117 -0.763775055 C -1.342806097 1.108367082 -0.845632060 C -0.750514053 1.256649088 0.571576041 C 0.736728054 1.517262110 0.530331041 C 3.931612284 -0.394724029 -0.108704008 C 2.099847149 -1.957246142 -0.247128018 O 1.180190082 2.636770188 0.723555054 H -5.660932413 -0.211772015 -1.151180083 O 5.738938431 1.127671082 0.025380002 O -5.298836371 -1.003068070 -0.725824050 H -2.975085216 0.244899018 -1.926195137 C 1.661676121 0.375466027 0.228438016 O 6.218123459 -1.017978073 -0.416376030 C 3.032067217 0.632031044 0.158421011 C 3.459196248 -1.695248120 -0.311775022 H -3.552114254 -2.536550182 0.267868020 H -3.420078244 1.239895088 0.897205066 H -5.063996367 -0.485904035 1.275652092
C -4.161908302 -0.395158028 0.031496002 C 2.670449192 0.443588032 0.203086015 O 0.625715044 -0.841772061 -0.148838011 N -5.473150373 -0.598069041 0.233399017 N -3.379339242 -0.292587021 1.095353079 C -2.329875165 -0.078551006 -1.429846103 C -3.653852263 -0.299184022 -1.302127094 H 2.158173156 -0.700507051 -1.550031109 H 2.618647190 0.324008023 1.291388093 H 2.043857148 1.854981135 -1.273621094 H 0.279449020 1.496339108 1.180740083 H 4.503189326 -0.167911012 0.038467003 H 0.098197007 3.474866250 -0.115794008 H 3.308887240 2.967713216 0.306191022 H 2.363999171 -3.920348281 0.174660013 13B H -0.032730002 -1.368020097 1.158468081 H -5.547245401 1.893094137 -0.270492020 H -5.959877447 0.231712017 -0.015234001 C 2.331096168 1.804032130 -0.099969007 O 3.006409217 -1.008816073 -1.648432116 O 0.026202002 -1.886346138 -1.521468111 C 2.049299149 0.741457052 0.965543069 O -2.039120149 -2.257430165 0.338085024 H -0.827779059 1.894065135 -0.068377005 H -3.195745228 2.644655188 -0.379908028 C -2.379003171 -1.065242079 0.263599019 N -1.369744098 -0.079536006 0.258816019 O 3.633551262 2.113134150 -0.119822009 O 1.500720108 2.318934166 -0.804474056 C 0.017980001 -0.501291036 0.499024036 O 2.588493189 -1.468071105 1.795536131 C 0.721792053 -0.878500063 -0.807130060 C 2.172109155 -1.303918094 -0.532238037 C -3.959348284 0.612083046 -0.031513002 C 2.766187199 -0.591953043 0.689271052 O 0.659050046 0.570922042 1.166505082 N -5.256593379 0.945050066 -0.109641008 N -3.662879265 -0.668027046 0.173465012 C -1.668820119 1.219704086 -0.008272001 C -2.951429214 1.614014116 -0.173908013 H 2.438635177 1.150200084 1.901298136 H 3.823494276 -0.394746029 0.501156036 H 2.175134154 -2.376663171 -0.318234023 H 0.746562056 0.014786001 -1.437117104
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O 3.576569260 3.656089265 0.411582030 C 3.010063218 1.335991094 0.895052066 N 3.222141229 -0.008820001 0.363519026 C 2.282904165 -0.921878066 -0.078397006 N 2.823231205 -2.029600145 -0.513685037 C 4.183599304 -1.845743135 -0.360361026 C 5.283445378 -2.703602195 -0.659326049 O 5.287811381 -3.833854275 -1.135467080 N 6.508026494 -2.076556148 -0.328085024 C 6.657780480 -0.823509059 0.207475015 N 7.920506566 -0.381671028 0.412299029 N 5.638066399 -0.039891003 0.483494035 C 4.446584320 -0.593437042 0.183114013 H -0.911395065 1.805424131 1.562106114 H -1.064055076 2.808921204 0.096137007 H 0.973243069 3.375665244 1.230909086 H 1.458444106 1.752755124 -1.290578092 H 1.668660123 3.835688276 -2.134248153 H 3.824398275 2.127471154 -0.981518073 H 4.516405326 3.592309256 0.618623042 H 3.738219267 1.482497106 1.693642120 H 1.230901090 -0.700293052 -0.036108003 H 8.688448642 -1.030372076 0.455318033 H 8.018481564 0.464672034 0.948519066 H 7.330378522 -2.628243190 -0.533327036 H -3.694271266 1.252767091 -1.388370100 H -4.559301328 -1.159585084 3.149146229 H -7.358512548 0.863790063 0.588558043 H -7.230143514 -1.867863135 -1.182415087 16 C -1.244075805 -0.865169252 0.576840937 C -1.515582104 0.644146806 0.596315935 C -0.493973160 1.364467047 -0.285400126 C 0.915556012 0.987731275 0.129011904 C 1.086386303 -0.532415803 0.103702901 O 0.100537340 -1.138891026 0.945009965 N -2.858021270 1.045970591 0.191257908 O -0.634821428 2.776208123 -0.165597118 O 1.891436976 1.553493495 -0.751839160 C 2.441250482 -0.990712585 0.633797941 O 3.506910499 -0.670196366 -0.252592124 O -1.553477741 -1.343096341 -0.703583159 C -1.532863477 -2.764313441 -0.820223164 H -1.844979754 -1.380389398 1.334544990 H -1.359254154 0.980098862 1.623882012
H -0.640522117 1.061788996 -1.330186199 H 1.086178955 1.343533335 1.152996976 H 0.974952359 -0.884888846 -0.927539173 H -3.536875283 0.832094452 0.911894957 H -3.132791201 0.540901504 -0.644823153 H -1.589223527 2.945764959 -0.184446119 H 1.796336792 2.513721549 -0.728111159 H 2.605075413 -0.557671523 1.628824014 H 2.423834682 -2.076307668 0.737464949 H 3.400758321 0.261107680 -0.498881142 H -1.838098460 -3.001454515 -1.837205236 H -0.531058337 -3.160447285 -0.639074150 H -2.233059446 -3.222193602 -0.113612114 17A O -3.127685223 -1.035061073 -0.495367036 O -0.974596069 -0.215128016 0.352550025 H 2.993842215 0.337241024 -0.901915066 O -3.003910215 0.259201019 1.771435129 C 1.341157096 1.422874103 -0.075454005 O 2.937744209 -1.932637140 0.350215025 H 3.974699287 -0.016182001 1.366897098 H 0.815011059 1.491533110 0.881258066 C 0.853211063 -1.341367095 -0.735161054 H -0.069899005 -3.015612218 -1.182081087 H 3.946136284 1.539440113 0.905187064 C 1.823168132 2.794175199 -0.497994036 H -2.624848190 2.239908159 -0.085356006 O -2.755240200 1.395971102 -0.539276041 H 2.544928185 -2.806778201 0.469456034 C -0.193886014 -0.232556017 -0.871067065 H -4.081895294 -0.970351067 -0.638531045 P -2.514758181 0.127804009 0.394760028 O 0.282412020 -2.594766188 -0.389627028 O 0.397519028 1.001213071 -1.090400080 H 2.367284171 2.734854196 -1.442658103 C 2.468684179 0.391662028 0.063077005 H 1.369996098 -1.403619099 -1.697987121 H -0.857313060 -0.422072030 -1.714938123 H 2.478819177 3.220880232 0.260842019 C 1.873315137 -0.984341069 0.335088024 N 3.353697239 0.760969055 1.169469084 H 1.371750098 -0.970849071 1.310319097 H 0.973125067 3.464733247 -0.625357045
17B O 2.753625579 1.261472359 -0.011832714 O 0.938226029 -0.486080683 0.294358499 H -3.047119564 0.136992365 -0.839273651 O 2.974907110 -0.671508789 1.725899024 C -1.750127706 -1.336139814 0.025711055 O -2.244507196 2.370629254 0.237103757 H -3.769466702 0.919687034 1.419174958 H -1.236656517 -1.498479847 0.978175466 C -0.506742702 1.098686541 -0.880067407 H 1.253930456 1.916151390 -0.446717097 H -4.232942066 -0.596010547 1.072662382 C -2.640681644 -2.521147150 -0.286339944 H 3.220514258 -1.992734244 -0.557173096 O 3.165743794 -1.061068775 -0.804794679 H -1.582804109 3.073778302 0.190820215 C 0.188140842 -0.267751429 -0.901963846 P 2.535179004 -0.165752181 0.399714057 O 0.376008773 2.203078925 -0.805245125 O -0.765244675 -1.285186945 -1.030147594 H -3.173461839 -2.362661120 -1.226381298 C -2.515612273 -0.007341781 0.113208501 H -1.054554302 1.181292983 -1.824958524 H 0.844817386 -0.353717007 -1.769918666 H -3.369667877 -2.675615306 0.509389517 C -1.522991665 1.137231912 0.256061355 N -3.421363414 -0.020495457 1.265713354 H -0.992147989 1.036395494 1.210508832 H -2.040566724 -3.427240981 -0.374400986 17C O 2.638712189 1.260040093 0.365236026 O 0.936349069 -0.618294042 0.244225018 H -3.023393219 0.241226017 -0.817306059 O 2.994771218 -0.937652067 1.628974115 C -1.799719129 -1.301185095 0.033825002 O -2.056760146 2.435796178 0.225877016 H -3.658474261 1.087562076 1.441775102 H -1.277255091 -1.484326107 0.978353069 C -0.424804031 1.044981078 -0.911128063 H 1.338719098 1.799804131 -0.342837024 H -4.218452304 -0.400176029 1.120413083 C -2.771319197 -2.432308175 -0.240304017 O 3.198168230 -0.868177064 -0.936241069 H -1.346226096 3.076483223 0.081381006 C 0.198194015 -0.360129026 -0.916561068
P 2.597115185 -0.279431020 0.326696024 O 0.519828037 2.095203153 -0.865328063 O -0.844205059 -1.316844095 -1.040899073 H -3.317024239 -2.251835163 -1.169316083 C -2.483379177 0.072564005 0.126760009 H -0.983669072 1.150742083 -1.848306131 H 0.826504059 -0.491565035 -1.801986130 H -3.489336253 -2.534698183 0.574022042 C -1.419522103 1.153215082 0.239542017 N -3.370064241 0.126275009 1.294900094 H -0.878579064 1.025863073 1.184951085 H -2.230707158 -3.374941245 -0.333445024 18 H -1.973146140 -0.707394050 2.028350143 C 4.997705359 -1.010737071 -0.088174006 C 1.487897106 -1.228740089 0.001634000 C -2.248115164 -0.256679019 1.066736078 C 0.644939048 1.159658084 0.104750008 N 1.672871119 0.134684010 0.027819002 N 2.605959187 -1.907339139 -0.042566003 O -1.510070109 3.133012223 -0.420608030 N 3.706430267 1.491394105 0.014046001 C 3.033437220 0.335592024 0.002353000 C -1.550080111 1.095354079 0.957552069 C 3.592907258 -0.939962069 -0.046585003 O -5.919767452 -0.520572037 0.068123005 O -3.643277264 -0.082049006 0.986628073 O -4.154898301 -2.388633171 -0.003828000 C 5.022311360 1.297535095 -0.026655002 H -1.883153135 -0.924616066 0.279802020 H 5.163801371 -3.047124221 -0.203548015 H 0.021937002 1.788085130 -1.898013136 N 5.692956421 0.140479010 -0.077976005 H -2.502944183 1.366812096 -0.974887069 C -0.329280024 1.169564087 -1.074940077 O -0.144334010 0.939641070 1.266808090 H -1.980963141 1.782314129 1.690387119 O -3.929777282 -0.366038026 -1.545711112 H 1.180606084 2.106165150 0.190638014 H -0.488630035 0.156923011 -1.444681105 C -1.607937118 1.700170125 -0.447446032 H 5.636643389 2.191876158 -0.019033001 H 0.500177036 -1.659141118 0.032498002 N 5.663660427 -2.178967154 -0.125314009 H 6.664523469 -2.180313159 -0.221800016
P -4.484095325 -0.918083066 -0.234331017 H -2.316282168 3.482465251 -0.023462002 19 H -0.241074017 1.489484109 -1.861655135 C 0.846295061 2.047256149 1.260015089 H 1.722597122 1.398974103 1.321463093 H 1.090729081 3.012637215 1.694942124 H 0.029644002 1.591505117 1.814303132 C 0.479531034 2.261544163 -0.187010014 H 0.019412001 -1.952731138 0.377711027 H -0.698028052 -0.602028044 -1.454386105 H -3.545898257 -0.892910062 0.748295054 H 0.539556039 -0.570957042 1.328264095 O 0.671325048 3.344765240 -0.737552052 C -1.881804135 0.048314003 0.224819016 C -0.528845038 -0.078133005 -0.514386037 N -0.013960001 1.220742089 -0.915623064 S 2.071723151 -1.051264073 -0.477121034 C 0.430488031 -0.946455069 0.312794022 O -2.178091154 1.079729078 0.820404058 N -2.708195194 -1.016207075 0.197366014 C 2.801608202 -2.321929167 0.595703042 H 2.828180203 -1.982468142 1.631007119 H 2.245486163 -3.256603236 0.526525038 H 3.820754275 -2.484386180 0.247926018 C -2.535792183 -2.311428168 -0.444926032 H -2.073123148 -3.039487219 0.224912016 H -3.514876252 -2.685747193 -0.738042054 H -1.930594140 -2.227784158 -1.344398095 20 N 0.386143028 -0.446458032 -0.470767034 H 4.303481308 -2.207909160 -0.939670069 H -4.196115303 2.655911190 0.065282005 O 2.760134200 2.351898168 -0.002417000 H 4.306654308 1.624453116 1.317837097 C 2.057321148 1.183784085 0.395175028 C -4.943936357 0.369130026 0.331010024 H -5.134675370 1.010057073 1.192977084 C 3.600192261 -0.476551034 -0.409307030 N -3.505051251 0.171436012 0.138655010 H 1.364781098 -2.345909167 -0.289721021 O -3.744966272 -2.075456147 0.632789043 N -0.729444051 -2.302134165 0.102728007 O 4.123487298 0.744152056 1.677974119
H 1.290813094 1.406182101 1.137325079 C -2.712495193 1.244986090 -0.204591015 H 2.158634154 3.104695223 -0.009286001 H 2.617900188 -0.592485041 1.487333109 C -1.597473114 -1.225943086 0.058313004 C -0.918948065 -0.070328005 -0.294201021 C 1.484441108 0.453752032 -0.829307058 C -2.996778218 -1.158580082 0.309825023 N -3.313890240 2.450531176 -0.369326027 H 1.101845078 1.158110082 -1.566982112 C 0.436467031 -1.804091128 -0.213783015 O 3.819805275 -1.837881132 -0.190716014 H 4.500700324 0.009232001 -0.792017059 O 2.555442185 -0.274845020 -1.380079099 H -5.387056410 0.807333057 -0.562792043 H -2.686728193 3.230286230 -0.481893034 C 3.104254223 0.180183013 0.889967064 N -1.414961103 1.169565082 -0.425716031 H -5.389312398 -0.601526045 0.513584037 21A C -0.631428147 -0.814928159 -0.746693102 P 0.715561911 0.096291959 0.022080956 O -2.440156339 0.674901879 0.008597955 O 1.963421000 0.065015006 -0.978258118 H -0.345956088 -1.865900221 -0.821901106 H -1.723730308 1.251969944 0.318912978 O 0.332153830 1.459066043 0.462515988 H -0.752008174 -0.425182136 -1.759747170 O 1.182578984 -0.899248092 1.174863040 H -1.822014229 -1.017571220 1.057890029 H -2.710754279 -1.279283274 -0.443324077 C -1.947734249 -0.660330200 0.028822957 H 1.775380013 -0.501241042 1.828163089 H 2.016648976 0.846500064 -1.545738159 21B C -0.585721045 -1.039948073 -0.487160035 P 0.813942058 0.077345006 -0.110543008 O -2.330248166 0.659351047 -0.159309011 O 2.019597144 -0.317249023 -0.900385067 H -0.304384022 -2.059095146 -0.211171015 H -1.521073112 1.215156088 -0.162430011 O 0.288077021 1.495382107 -0.164945012 H -0.735982052 -1.020707072 -1.570198112 O 1.146247082 -0.268314019 1.464755106
H -1.943510113 3.316026248 1.174174125 H -1.819702116 1.583674124 1.523950153 C -1.043005056 2.243328168 -0.407580987 H -0.179072012 -1.578984111 1.249236135 H -0.594771039 -0.992590069 -1.127465036 H -3.647494262 -2.185744142 0.342968067 H -0.233434008 0.108722009 1.683209163 O -0.970338044 3.222468234 -1.151200038 C -2.390067167 -0.692912040 -0.007091958 C -0.928148060 -0.324172019 -0.334014981 N -0.814715043 1.002949074 -0.915331022 C 0.012099007 -0.574113039 0.873265103 O -3.244654223 0.169670028 0.174430055 N -2.690925193 -2.006302132 0.073830048 C 1.465968112 -0.444098039 0.493857078 C 2.109158155 -1.479858115 -0.188156971 C 2.189413172 0.712471040 0.782343101 C 3.438556251 -1.361217116 -0.576254000 H 1.565908109 -2.390453181 -0.413585987 C 3.521161264 0.836289044 0.396925071 H 1.712246140 1.523451102 1.317936137 C 4.149396308 -0.199561034 -0.286041978 H 3.921025278 -2.176306176 -1.101043036 H 4.066378309 1.742057108 0.631198088 H 5.185279379 -0.105503032 -0.586313998 C -1.845120140 -3.170168218 -0.147559968 H -1.109614083 -2.981606209 -0.926605027 H -1.324111101 -3.480087245 0.760912094 H -2.474203190 -3.993450276 -0.479953992 28 H -1.226546184 -0.429604217 -1.903117082 C -2.282675317 0.084957707 1.235621145 H -2.125603418 1.155095799 1.374563151 H -3.252046353 -0.187847417 1.644465170 H -1.497027202 -0.450628247 1.763041182 C -2.281415277 -0.249457317 -0.236260963 H 0.812269895 0.208134048 -1.407321049 H 2.413407281 -2.304799964 0.640386102 O -3.321358318 -0.565669450 -0.816397006 C 0.790492050 -1.274292064 0.155848066 C 0.253298874 0.023357974 -0.489944981 N -1.122707203 -0.150072185 -0.938822015 O 0.024807084 -2.085399203 0.670967102 N 2.123436167 -1.472441934 0.148135065 C 0.485430764 1.210510087 0.438441086
C 1.506231722 2.264041272 0.090706061 C 0.041232585 2.578441134 0.002025054 H 0.381688780 0.992880058 1.492955162 H 2.052844774 2.154456320 -0.836484003 H 2.081403719 2.691520364 0.900968119 H -0.399095516 3.226881133 0.747450106 H -0.397915455 2.660445096 -0.983640015 C 3.177188157 -0.621926759 -0.386450974 H 2.905746094 -0.224000759 -1.362899042 H 3.408889082 0.209265326 0.280109075 H 4.070590285 -1.229441704 -0.512135983 Ado-H N -0.220422015 -0.292878997 -0.430681046 N -1.654634073 -1.892738154 0.217838001 N -3.993743323 0.977957985 0.091850992 N -1.753043182 1.603625096 -0.513634052 N -4.606809306 -1.175437192 0.697718033 C 1.023549055 0.372399087 -0.823467074 C 1.679056080 1.127635161 0.339830009 C 2.696975186 0.094401116 0.853457046 C 3.130463234 -0.601832920 -0.435681046 C 3.642890314 -2.012903010 -0.272420034 C -0.415223990 -1.614585098 -0.104125022 C -2.318455155 -0.687542087 0.100790992 C -1.443735122 0.319043011 -0.302677037 C -3.659531261 -0.308083100 0.301026007 C -3.044911281 1.838838075 -0.294663037 O 2.343179094 2.261455262 -0.190728029 O 3.822966247 0.688795195 1.478639092 O 1.941671148 -0.605757955 -1.258693104 H 0.778266018 1.063088131 -1.631483135 H 3.140291146 2.394522294 0.344092010 H 0.944839019 1.419774161 1.094549063 H 3.633037229 0.823786194 2.414572159 H 2.203784170 -0.615200948 1.522969096 H 3.887681269 0.023189147 -0.920551080 H 2.895460280 -2.645488076 0.209421000 H 4.541528376 -2.002548980 0.346513010 H -4.390203262 -2.149306251 0.816500043 H -5.560597390 -0.869950194 0.786771039 H 0.396121089 -2.320796124 -0.143420025 H -3.376868334 2.860371135 -0.447631047 H 3.898229344 -2.445303032 -1.240114103
Cartesian Coordinates of all the transition states between substrates and CH3 radical. 1A-TS-CH3 H -7.414761550 0.446216032 -0.151757011 H -4.533381327 -1.418143104 -0.647372046 H -4.259147304 0.058845004 -1.530106109 H -2.880766208 0.949477067 0.387781028 H -3.149628224 -0.540359039 1.266141094 H -2.001396146 -1.823908133 -0.560540039 H -1.731164126 -0.329511024 -1.436660101 H -0.369171026 0.541333038 0.472953034 H -0.628807048 -0.954633069 1.345421096 H 0.511578037 -2.236418161 -0.459380033 H 0.781730054 -0.761213053 -1.368216099 H 1.247794090 1.697715123 -0.853287064 H 2.690547196 0.967610072 -1.663642120 H 2.947633214 2.492221178 -0.532030038 H 3.132405225 -2.650944190 -0.251416018 H 1.837865130 -1.303929096 1.439393106 H 2.137048156 1.001021069 1.365659099 H 4.637859331 0.959311070 0.585134044 O -5.571554375 0.879569065 1.161965086 O -6.661457468 0.035075003 -0.606447044 C -5.549281411 0.259725019 0.124580009 C -4.332376312 -0.350354025 -0.517951037 C -3.042939217 -0.124210009 0.260817019 C -1.832638134 -0.749287055 -0.429786031 C -0.531159039 -0.532822037 0.339344024 C 0.677214050 -1.159413086 -0.355699026 C 2.274929162 1.360706100 -0.737912051 O 5.424700386 -1.421149101 -0.097304007 C 4.290258307 -0.997495071 0.096924007 N 3.115175224 -1.644704120 -0.197335014 C 1.975408140 -0.954019070 0.407898029 C 2.529470182 0.503911036 0.478339035 N 3.959505286 0.216432016 0.651370049 C 3.646703264 3.636069262 -0.267635019 H 4.631607335 3.466745248 -0.693121049 H 3.641882263 3.715893268 0.815762057 H 3.080469224 4.415759317 -0.768172057 1B-TS-CH3 H -4.596781328 -1.431678104 -0.634192045 H -4.315604309 0.031298002 -1.540366110 H -2.943116210 0.944568070 0.357816026 H -3.203493229 -0.531745039 1.253667089
H -2.058510146 -1.837816134 -0.561231039 H -1.789596127 -0.352745025 -1.452110103 H -0.429239031 0.538702037 0.449738032 H -0.688455050 -0.948021068 1.337004098 H 0.458432033 -2.246545164 -0.453043033 H 0.731756053 -0.778885055 -1.373005100 H 1.194757088 1.684445120 -0.876804060 H 2.643866190 0.948945070 -1.670772122 H 2.892132210 2.483302176 -0.550881041 H 3.081116223 -2.655136189 -0.229238016 H 1.774009126 -1.297813093 1.444229103 H 2.067951149 1.007265070 1.353980098 H 4.574704329 0.963255070 0.592675042 O -5.542928373 1.111059081 1.015313073 O -6.770217469 -0.090280007 -0.426881031 C -5.679157383 0.276451020 0.085620006 C -4.407943316 -0.359759026 -0.520102038 C -3.107143224 -0.129826009 0.239839017 C -1.892663138 -0.760975056 -0.439863031 C -0.590026044 -0.537113040 0.326153024 C 0.622475045 -1.168408083 -0.357502026 C 2.221436158 1.349737097 -0.751430053 O 5.370522373 -1.420648103 -0.066441005 C 4.233786305 -0.997628070 0.116490008 N 3.062044220 -1.648613121 -0.181751013 C 1.916626136 -0.955574068 0.410801030 C 2.467936176 0.503531036 0.473831034 N 3.897188283 0.219712016 0.660069046 C 3.589718256 3.629487260 -0.292069021 H 4.580125332 3.453217249 -0.701717052 H 3.570224255 3.723638270 0.790012059 H 3.031815218 4.403466317 -0.810517059 2A-TS-CH3 O 3.552166256 -2.348103168 -0.559899042 P 2.215105161 -1.621900116 -0.140336010 O 2.614324188 -0.072801005 -0.155911011 O 1.354342098 -1.863301135 -1.441200103 O 1.608754115 -2.044310145 1.135470080 C 1.779309128 0.913332065 0.430101031 C 0.745516053 1.427623103 -0.528844038 C -0.149038011 2.520554180 0.052618004 O -0.154378011 0.330815024 -0.904104066 C -1.508773106 0.678939051 -0.612984045 C -1.408688099 1.746632125 0.479060034 N -2.270106161 -0.490953035 -0.284208020
O -0.456483033 3.447265249 -0.977511068 O -2.580572183 2.539161185 0.465860033 C -2.156992154 -1.336893097 0.813823057 C -3.182309227 -2.235569160 0.680527049 N -3.917272284 -1.970570142 -0.459929033 C -3.342884243 -0.939067066 -1.016637074 N -1.198339084 -1.142762085 1.808393132 H 4.090711292 -2.628734187 0.192635014 H 0.626048045 -1.204097088 -1.485097108 H 1.399270098 0.601186043 1.401861098 H 2.600579190 1.926540140 0.675396051 H 1.227139090 1.779350128 -1.441649105 H 0.323559023 3.024697218 0.900210062 H -1.976716144 1.120216080 -1.496189107 H -1.251559091 1.267543091 1.444791105 H -1.306221095 3.851865278 -0.747895054 H -2.741688198 2.882903206 1.351912095 H -3.422976246 -3.050070219 1.344521097 H -3.632571262 -0.460964033 -1.939074142 H -0.249226018 -1.371825098 1.514944107 H -1.419224102 -1.692528123 2.628104191 C 3.502557254 2.930611212 0.878469064 H 4.452256322 2.409264172 0.944196069 H 3.178418229 3.392879242 1.805606131 H 3.398248243 3.563499259 0.002524000 2B-TS-CH3 O 3.992970285 -0.831977059 0.882306065 P 2.882354205 -1.344508096 -0.199005014 O 2.274218165 0.069462005 -0.771088057 O 3.608009257 -1.956577140 -1.340616097 O 1.798637131 -2.063891148 0.543055039 C 1.495611108 0.889205065 0.047035003 C 0.321557023 1.449927104 -0.704811051 C -0.534108038 2.399259172 0.133108010 O -0.559710041 0.364829026 -1.120403081 C -1.858416136 0.567507039 -0.592832044 C -1.668295117 1.484328107 0.618187042 N -2.491430180 -0.696100053 -0.316860023 O -1.046955073 3.424379248 -0.709365050 O -2.876892207 2.174634156 0.886418063 C -2.103896149 -1.687218120 0.572918040 C -3.094942222 -2.634589189 0.509076037 N -4.073336291 -2.253873162 -0.390858028 C -3.678455264 -1.105188082 -0.872383065 N -0.968501069 -1.573297112 1.369090099
H 3.619571261 -0.798819056 1.771189125 H 1.216562086 0.416026030 0.989917073 H 2.223477158 1.914574140 0.389039028 H 0.670660047 1.957229139 -1.606346115 H 0.028392002 2.831649203 0.965135068 H -2.498922182 1.077872079 -1.319542095 H -1.339731096 0.895448065 1.474428106 H -1.881272138 3.719096267 -0.315427023 H -2.904571209 2.412387175 1.820133131 H -3.147936228 -3.559110258 1.061297078 H -4.182608303 -0.513591037 -1.620028114 H -0.079488006 -1.581017115 0.863171063 H -0.941777068 -2.313368169 2.057790147 C 3.050457217 3.015600216 0.713702049 H 4.051479292 2.632121191 0.543544041 H 2.821131202 3.226789231 1.753632124 H 2.743294198 3.793381275 0.021086002 2C-TS-CH3 O 3.865436277 -0.876108065 0.999088070 P 2.927778209 -1.356631097 -0.095760007 O 2.270897165 0.068429005 -0.779969058 O 3.591346259 -1.991898144 -1.301046096 O 1.702501124 -2.107208153 0.428770031 C 1.509903106 0.891754064 0.017697001 C 0.341357025 1.481161108 -0.731372055 C -0.513137037 2.415098172 0.120658009 O -0.556616042 0.421791030 -1.184319083 C -1.832300133 0.575717044 -0.594797043 C -1.622734115 1.481133104 0.621635045 N -2.423696175 -0.709110050 -0.311185022 O -1.060336076 3.437480248 -0.707113051 O -2.835506202 2.151867157 0.928903069 C -2.010385142 -1.688049119 0.583336043 C -2.975413215 -2.663411193 0.513310037 N -3.959593282 -2.313670165 -0.392613028 C -3.594684256 -1.153951082 -0.872384065 N -0.884631063 -1.545180110 1.386104100 H 1.211449085 0.430271031 0.962838068 H 2.207964157 1.905590139 0.373503027 H 0.700055049 2.003106145 -1.621015115 H 0.057425004 2.853887205 0.943566068 H -2.519478183 1.076160079 -1.285343095 H -1.266189090 0.886881066 1.462236105 H -1.892402137 3.713502266 -0.295561021 H -2.838764203 2.381830174 1.864919132
H -3.005346217 -3.587721257 1.067998076 H -4.111908296 -0.578360041 -1.623746119 H 0.024282002 -1.597149115 0.892409064 H -0.879347064 -2.259364165 2.102858152 C 3.021297217 3.068103220 0.733875053 H 2.738078198 3.290758236 1.758080129 H 2.732939199 3.828112273 0.013864001 H 4.034813288 2.697523192 0.617376047 3-TS-CH3 H 3.617572000 -2.076604000 0.040087000 H -5.810838000 0.428558000 0.117043000 H -2.466748000 0.437347000 1.544535000 H -2.349739000 1.521573000 0.185980000 H -1.369086000 -0.327909000 -1.207456000 H -1.481995000 -1.412989000 0.158353000 H 0.054477000 0.078042000 1.470948000 H 0.164598000 1.165326000 0.101430000 H 1.155412000 -0.687960000 -1.278400000 H 1.048383000 -1.762178000 0.100355000 H 2.586410000 -0.081574000 1.367187000 H 2.679982000 0.971509000 -0.191205000 O -4.019469000 -0.929555000 -0.784670000 C 5.073631000 -0.506168000 0.298740000 C 3.735216000 -1.018577000 -0.231249000 C -3.855667000 0.023639000 -0.021456000 C -2.481917000 0.467073000 0.449915000 C -1.337907000 -0.364541000 -0.115363000 C 0.026520000 0.114487000 0.376043000 C 1.186739000 -0.708880000 -0.182391000 C 2.545695000 -0.241408000 0.286044000 H 3.734258000 -0.990524000 -1.326767000 H 5.907461000 -1.092258000 -0.092637000 H 5.233975000 0.536325000 0.015671000 H 5.107146000 -0.562433000 1.389736000 C 2.793209000 2.231878000 -0.798291000 H 2.714084000 2.937912000 0.022979000 H 3.767201000 2.220365000 -1.278030000 H 1.959550000 2.269168000 -1.493200000 N -4.907494000 0.735028000 0.444330000 C -4.855689000 1.882478000 1.336803000 H -4.390579000 1.630140000 2.291498000 H -4.308049000 2.716420000 0.893085000 H -5.874156000 2.209625000 1.531553000 4-TS-CH3
C -0.540137208 2.885428148 0.626624065 C -3.002030138 -1.320075220 -0.134131344 C -1.750520060 -0.517334266 0.130437733 O -1.372777877 -0.259498831 1.266969346 N -1.050900126 -0.115293653 -0.970536491 C 0.083851501 0.747411285 -0.909480978 C 1.388401639 0.227998795 -0.368223046 O 2.343121853 0.999926297 -0.249506509 N 1.455678155 -1.071694453 -0.035586200 C 2.657435443 -1.666030551 0.520556121 H -2.888056461 -2.301706177 0.327301160 H -0.193100238 1.746427419 -0.145804498 H 0.250388690 1.232599686 -1.866955639 H -1.462355017 -0.282501960 -1.874916825 H 3.494380053 -1.578386575 -0.174352250 H 0.643392697 -1.648558706 -0.171183602 H -0.137499447 3.714073587 0.053980493 H -1.622555327 2.830016702 0.660947623 H 2.467439464 -2.718460926 0.716286588 H 2.936903537 -1.174447345 1.454099825 H -3.224578487 -1.448209532 -1.192190330 H -3.840891893 -0.821045813 0.351717423 H -0.041672655 2.691307486 1.569530894 5-TS-CH3 C 3.069091056 -1.696971042 -1.351360385 N 2.098819794 -1.446437683 -0.583263635 C 1.725792750 -0.048711955 -0.382127879 C 1.969867072 0.426952680 1.088748799 O 2.294136571 -0.424405767 1.945938793 C 0.268059573 0.113225277 -0.792473385 C -0.778640940 -0.362002722 0.188680783 C -2.200101033 -0.204697969 -0.353535815 C -3.228197758 -0.695320781 0.648370233 N -4.628120306 -0.536415738 0.107294688 O 1.810675119 1.658582667 1.265632644 H 3.651660427 -0.919163540 -1.861662236 H 2.337401526 0.607391906 -1.018881421 H 0.102861135 -0.278979764 -1.798688445 H -0.595435786 -1.415047941 0.433699106 H -0.679812596 0.195214620 1.125024010 H -2.301119748 -0.766709337 -1.286505596 H -2.388803270 0.846376411 -0.587192210 H -3.104468127 -1.752549179 0.874469553 H -3.191870211 -0.130516360 1.577719076 H -5.328241640 -0.868010632 0.772454054
H -4.837911361 0.442337883 -0.097423428 H -4.753168229 -1.063786555 -0.758827729 H 0.051594726 1.397565566 -0.984807338 H 3.363382368 -2.729949215 -1.530632207 C -0.250201552 2.719068654 -1.260756890 H -0.958967226 2.686479035 -2.083181373 H 0.710576940 3.152803775 -1.519050692 H -0.665083894 3.093849201 -0.330574784 6A-TS-CH3 C 2.479880807 -2.213672932 -0.765626307 N 1.806464620 -1.506293377 0.035754422 C 1.306047567 -0.227868577 -0.458875498 C 1.710948735 0.933050136 0.439220557 O 1.942897554 0.592802510 1.715094299 C -0.217409281 -0.288958665 -0.587096757 C -1.036854788 -0.345581177 0.676198024 O 1.787345737 2.070904159 0.039288711 H 2.727018865 -1.903620256 -1.787491039 H 1.720987042 0.014409837 -1.445768252 H -0.502117408 -1.057828263 -1.302415088 H -0.732540071 -1.214850091 1.273029415 H -0.860797290 0.532989082 1.299780479 H -0.577983600 0.809573679 -1.209482239 H 2.840362228 -3.187722657 -0.442187329 C -2.558778341 -0.484458009 0.428689369 O -2.918507473 -1.211043719 -0.530929551 O -3.311783035 0.121184530 1.232416289 H 2.158660994 1.403632059 2.205805188 C -1.029458780 1.962257207 -1.836700586 H -0.258138627 2.190746793 -2.565374853 H -1.982727709 1.672718320 -2.267754307 H -1.103854486 2.684617358 -1.030233670 6B-TS-CH3 C 2.465001031 -2.277495635 -0.755530775 N 1.666084342 -1.619414226 -0.030483646 C 1.334771822 -0.256143220 -0.441614657 C 1.853915976 0.752196640 0.644467784 O 1.361461453 0.670233001 1.793125258 C -0.160570471 -0.138474069 -0.692455805 C -1.090298177 -0.522645760 0.429919178 O 2.725520214 1.562006972 0.248708411 H 2.912872630 -1.880708252 -1.674775311 H 1.850642755 -0.002066888 -1.375271979 H -0.445025747 -0.592445289 -1.641739791
H -0.923549467 -1.561410558 0.738024141 H -0.887363967 0.072542342 1.320996787 H -0.374483373 1.140222992 -0.915105650 H 2.735432323 -3.293058654 -0.471339004 C -2.545494505 -0.398981338 0.076079555 O -3.002830455 -0.155950000 -1.016886301 O -3.334727568 -0.610365909 1.152589954 H -4.260552291 -0.539106271 0.868456353 C -0.587967137 2.504113410 -1.060373500 H 0.372955492 2.936484847 -0.801012406 H -0.870876254 2.625816081 -2.101481418 H -1.384182885 2.726816544 -0.356615396 6C-TS-CH3 C 2.381217413 -2.242914161 -0.813298166 N 1.691456354 -1.550779519 -0.013251581 C 1.277442759 -0.214244321 -0.448574537 C 1.784495879 0.829211970 0.547381544 O 3.083928260 0.644791519 0.828243459 C -0.225288147 -0.178659105 -0.643037545 C -1.079817297 -0.408229245 0.577764801 O 1.135495105 1.739679684 0.999573886 H 2.708024889 -1.886160328 -1.795970067 H 1.754257353 0.055519039 -1.403678330 H -0.513152181 -0.811431419 -1.479744750 H -0.817307541 -1.353117931 1.067830396 H -0.921292368 0.368312194 1.327495063 H -0.519031229 1.024828839 -1.105816247 H 2.674079613 -3.250295560 -0.526405057 C -2.551944673 -0.470039488 0.268638258 O -3.049018384 -0.480725538 -0.832560032 O -3.287537758 -0.528432873 1.397144378 H -4.224868223 -0.584512711 1.149124864 H 3.370562959 1.347206519 1.435153904 C -0.859283827 2.259300912 -1.596957235 H 0.093854284 2.735683714 -1.803199771 H -1.454419020 2.044786283 -2.478898787 H -1.414773447 2.715576312 -0.783846372 6D-TS-CH3 C 2.679900340 -2.031729623 -0.780080503 N 1.875194484 -1.453018827 0.002675563 C 1.334605348 -0.158887611 -0.407282934 C 1.728602004 0.989418721 0.576595700 O 2.072881615 0.693496146 1.743198966 C -0.179149948 -0.294538321 -0.539653265
C 4.384355314 0.096722007 0.115310008 O -2.740861200 -0.429145031 -1.367876097 H -0.511278037 1.499111108 1.244305092 H -1.109814080 1.642033119 -0.460785033 H -0.776478055 -1.885843134 -0.860079064 H 1.818913129 2.111477153 1.120216080 H 4.286604306 2.027670145 1.064726078 H 4.202860302 -1.832789130 -0.834060059 H 5.466952385 0.086326006 0.102645007 H -2.812765201 1.154237082 1.291653094 H 1.547336110 -2.707031194 -1.251213088 C -2.156183153 -0.733698054 2.050121146 H -1.645952116 -1.637784117 1.718454125 H -1.585818112 -0.307572022 2.875961204 H -3.146821225 -1.002741070 2.414314174 H -4.862218351 -0.819823059 -0.581837042 C -1.412017100 2.654022192 -1.489825105 H -2.475300180 2.833092206 -1.371238098 H -1.134189080 2.132994156 -2.399370172 H -0.772096055 3.487578252 -1.220173085 11B-TS-CH3 C -2.406798175 0.329089024 0.861398060 C -3.064183223 -0.280286020 -0.413544030 O -3.299278238 -1.516378108 -0.426057030 C -0.976178071 0.814453058 0.622056043 C 0.059981004 -0.130032009 0.178663013 C -0.077402005 -1.374934099 -0.394941028 C 1.478994106 0.133126010 0.213210015 N 1.161833082 -1.891954136 -0.704830048 C 2.136257153 -0.994049069 -0.345020025 C 2.249855162 1.214561087 0.657749048 C 3.523927252 -1.064235075 -0.459669033 C 3.630609264 1.150340083 0.545237038 C 4.260995308 0.020808001 -0.007689001 O -3.315687236 0.527900038 -1.342150098 H -0.625494044 1.390935102 1.482696109 H -1.022845075 1.741317127 -0.237566017 H -0.978009072 -1.931626142 -0.591534041 H 1.773433127 2.090373151 1.081031077 H 4.236569306 1.980814141 0.885661064 H 4.007709290 -1.933725139 -0.886998062 H 5.340966395 -0.001854000 -0.083095006 H -2.993715218 1.226757088 1.081915078 H 1.322929094 -2.794828204 -1.116214082 C -2.477747180 -0.594664045 2.081391151
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H 1.083140023 -2.747265192 -0.974920100 H -0.201279060 -2.081502130 -1.991668175 H 1.463094061 -2.105582150 -2.572971213 C 2.599908161 -0.393254041 -0.821138091 H 2.960923178 -1.190572101 -0.167897041 H 3.163412202 -0.444703052 -1.753702156 H 2.827273193 0.557040024 -0.339136054 C 1.255158046 -2.090425148 2.006372116 H 0.366211980 -2.239327149 2.608846161 H 2.046643108 -1.529368113 2.489883152 H 1.582034056 -2.955898212 1.441155076 C 0.875880075 2.543880192 -0.945230097 H 0.880255090 3.631955268 -0.944643097 H 1.764668137 2.205600159 -1.478324136 H -0.018386994 2.203563181 -1.462850136 25-TS-CH3 H 3.049059221 2.725572195 0.540624041 H -2.525151180 0.983940069 1.266536093 H -1.914666138 2.565296185 0.757781053 H -2.029626149 -1.758991129 -1.452550103 H 0.351483025 -2.873145209 -1.722135124 H 3.131571226 -0.820396057 -0.641148049 H 3.346726239 -1.398424103 0.893237062 H -0.523284037 1.440824102 -0.989545072 H -1.348372095 -1.126083079 0.759559057 H 0.755413054 -0.767831055 -1.624365119 H 1.039343075 -1.382944102 1.353174098 H 1.993094143 0.862772063 1.604484115 C 2.357909171 2.583394185 -0.294634021 O 2.014294143 1.198999084 -0.430029031 O -3.105017222 1.670160118 -0.619260045 C -2.138839152 1.554917114 0.415452030 O -1.926379138 -0.804777057 -1.335582098 O 0.288009021 -2.614407189 -0.795855055 N 2.711748196 -1.398270102 0.092944007 O 0.126836009 1.128906081 0.965246068 C -0.839008062 0.920277067 -0.076373005 C -0.955687068 -0.567718043 -0.358437026 C 0.384944028 -1.196781086 -0.686527051 C 1.416290100 0.637272048 0.702037051 H -3.234755233 0.789396055 -0.997574072 H 2.840218202 2.873998205 -1.224129087 H 1.464006103 3.189010230 -0.137749010 C 1.352725096 -0.872453065 0.445454032 C -1.821179129 -1.754789128 1.934906141
H -1.433500103 -1.141026082 2.741644197 H -2.899431210 -1.715586122 1.817369132 H -1.399129099 -2.753232200 1.882907137 H 2.629903187 -2.361021168 -0.246159018 26-TS-CH3 N -1.296616078 -0.116039957 -0.372946106 N -2.171415208 -2.031338063 0.403650950 N -5.283131364 -0.042471812 0.102661929 N -3.340708181 1.199665207 -0.577130122 N -5.205148434 -2.227811971 0.876215986 C -0.322491975 0.865427078 -0.855880138 C -0.056164916 1.978594152 0.163974933 C 1.196121154 1.453408069 0.888329985 C 1.942095183 0.745769989 -0.244363096 C -1.076028108 -1.408182057 0.045378924 C -3.174664251 -1.102416960 0.210533936 C -2.651115167 0.093418106 -0.275770098 C -4.569270350 -1.142732916 0.401186950 C -4.644110280 1.038872245 -0.358716104 O 0.242290147 3.162995226 -0.552697119 O 2.005529248 2.486129115 1.421050023 O 0.904893090 0.208185989 -1.087472159 H -0.711760990 1.286637123 -1.783759207 H 0.880652211 3.661514236 -0.020975080 H -0.906946970 2.124950191 0.832980982 H 1.715824236 2.687206140 2.318784086 H 0.906996110 0.737611028 1.661970042 H 2.504479252 1.496637024 -0.808779135 H -4.700917426 -3.079990049 1.047103999 H -6.208706485 -2.231351934 0.939573986 H -0.085665052 -1.829399125 0.044738924 H -5.274619294 1.893036330 -0.582174123 C 2.866492212 -0.352842120 0.227972938 H 3.590694281 0.084478886 0.917406989 H 2.303716145 -1.124124155 0.756668977 S 3.783237249 -1.117198209 -1.154015160 C 4.873361295 -2.159403318 -0.219870095 H 5.680287388 -1.434390296 0.493639957 H 4.360829231 -2.799022346 0.497922957 H 5.512471312 -2.727204384 -0.892304144 C 6.552615445 -0.635364268 1.272220012 H 7.515130493 -1.131865341 1.197728006 H 6.118406462 -0.646851256 2.267151082 H 6.503726505 0.327504802 0.772360977
27-TS-CH3 H 0.726927167 1.105312078 1.709637217 C 1.847522308 2.347441114 -1.199278993 H 0.981389260 2.669637175 -1.782172035 H 2.610722401 3.118117132 -1.280046999 H 2.226955292 1.418394024 -1.612452021 C 1.444361276 2.240067124 0.251011113 H 0.022151001 -1.330481067 -1.528615015 H 0.363592045 -0.918820051 1.092890172 H 3.316140180 -2.485357305 -0.508449942 H 0.213640096 0.372125048 -1.822815038 O 1.503805328 3.219497190 0.992646167 C 2.276359184 -0.860043138 -0.075267911 C 0.897231117 -0.240823029 0.117972103 N 0.953922183 1.062449060 0.726220144 C -0.079463960 -0.353878990 -1.062231981 O 3.292274291 -0.173949139 0.042954098 N 2.365760130 -2.177963236 -0.361139931 C -1.520445053 -0.126054904 -0.671891956 C -2.370098166 -1.209519943 -0.443824938 C -2.027425025 1.164172215 -0.506510942 C -3.688552252 -1.012669864 -0.046885909 H -1.998710185 -2.218415032 -0.578753945 C -3.344644111 1.366288290 -0.108484913 H -1.389168941 2.018671243 -0.690689956 C -4.179224225 0.277604252 0.126420103 H -4.331639338 -1.866769897 0.124766103 H -3.719906094 2.374537381 0.014861096 H -5.205095289 0.433848312 0.435134126 C -0.213562021 -1.427503059 2.288951259 H -0.739864017 -0.570231974 2.695177291 H -0.862693105 -2.227362086 1.952918234 H 0.657066028 -1.744704126 2.853312302 C 1.339088008 -3.206045261 -0.434129937 H 0.465790956 -2.928785201 0.145672105 H 1.031876977 -3.402224264 -1.463936013 H 1.737529991 -4.127485348 -0.011883906 28-TS-CH3 H 1.241897087 -0.081104006 1.782671128 C 2.376674172 -0.144437010 -1.366181100 H 2.185450158 0.862982062 -1.737418123 H 3.357106241 -0.468319034 -1.705076122 H 1.612179114 -0.804997057 -1.771026128 C 2.368039169 -0.145713011 0.142892010 H -0.841115061 0.231883017 1.278527090
H -2.063316149 -2.555414181 -0.837093060 O 3.406637247 -0.252765018 0.793254059 C -0.585968043 -1.410824102 -0.182769013 C -0.151651011 -0.004004000 0.219938016 N 1.176011085 0.013818001 0.779005056 O 0.213051016 -2.347551167 -0.152712011 N -1.869543136 -1.606422115 -0.553893039 C -0.459438033 1.079277076 -0.790724057 C -1.355954099 2.254517161 -0.464623033 C 0.118441009 2.458471179 -0.627060043 H -0.540314038 0.722114052 -1.810892130 H -1.766090126 2.311690164 0.534094036 H -2.020370145 2.601444188 -1.244385088 H 0.480408035 2.959576210 -1.514797107 H 0.703014050 2.639957190 0.264886019 C -2.977853215 -0.665148047 -0.619343046 H -2.924846212 0.058996004 0.187530013 H -3.003106214 -0.125979009 -1.567711112 H -3.904442281 -1.225434086 -0.510537036 C -1.372561099 0.464393033 2.600077186 H -1.109756082 -0.452310032 3.117427223 H -0.833570062 1.348189095 2.923835209 H -2.434281175 0.608298043 2.436607174 Cartesian Coordinates of all the transition states between substrates and 5'-dAdo• radical. 1A-TS-Ado N 11.673095000 1.401737000 3.232226000 N 10.237344000 2.824514000 2.256898000 N 13.010919000 3.016220000 -0.192329000 N 13.504378000 1.522033000 1.624870000 N 11.030779000 4.211337000 -0.371620000 C 12.243777000 0.452352000 4.190705000 C 13.290816000 1.100396000 5.104694000 C 12.450292000 1.464343000 6.341553000 C 11.451006000 0.301137000 6.402463000 C 10.153764000 0.587991000 7.083415000 C 10.446674000 2.023398000 3.272581000 C 11.389336000 2.729790000 1.501444000 C 12.293111000 1.848163000 2.090546000 C 11.797962000 3.331640000 0.295935000 C 13.775749000 2.150366000 0.483041000 O 14.256976000 0.116881000 5.429707000 O 13.210393000 1.503061000 7.536307000 O 11.208889000 -0.032753000 5.016041000
H 12.693040000 -0.359289000 3.616710000 H 14.553137000 0.302116000 6.333567000 H 13.755847000 1.969235000 4.632643000 H 13.577467000 2.387575000 7.651563000 H 11.925316000 2.407880000 6.174124000 H 11.957435000 -0.544224000 6.882093000 H 9.563502000 1.376119000 6.620928000 H 10.245239000 0.708627000 8.160279000 H 10.095788000 4.409360000 -0.061294000 H 11.336698000 4.566997000 -1.261063000 H 9.752004000 1.827232000 4.071010000 H 14.741830000 1.936230000 0.038142000 H -0.891979000 -2.173157000 4.988482000 H 1.894096000 -4.167297000 5.507217000 H 2.476140000 -2.852477000 4.523010000 H 3.395585000 -1.717194000 6.580103000 H 2.816401000 -3.042689000 7.565506000 H 4.290262000 -4.629841000 6.297084000 H 4.870646000 -3.300169000 5.312629000 H 5.775641000 -2.181391000 7.357644000 H 5.203372000 -3.510236000 8.344365000 H 6.663150000 -5.098120000 7.100600000 H 7.252059000 -3.796546000 6.083543000 H 7.750296000 -1.291169000 6.333479000 H 9.283113000 -2.205515000 6.033197000 H 9.392021000 -0.520308000 6.930485000 H 9.120957000 -5.548098000 8.023740000 H 7.540669000 -3.916119000 9.116208000 H 7.999839000 -1.657929000 8.781203000 H 10.605439000 -1.897610000 8.716885000 O 0.599882000 -1.581661000 6.642162000 O -0.079506000 -2.672437000 4.804582000 C 0.833524000 -2.361537000 5.748808000 C 2.127763000 -3.098610000 5.530699000 C 3.196777000 -2.792184000 6.571622000 C 4.494619000 -3.553537000 6.309981000 C 5.576731000 -3.257622000 7.346144000 C 6.872687000 -4.023902000 7.083018000 C 8.684833000 -1.653026000 6.754124000 O 11.377883000 -4.374530000 8.591026000 C 10.262452000 -3.894536000 8.420460000 N 9.158353000 -4.545657000 7.926493000 C 7.952118000 -3.737594000 8.114160000 C 8.567994000 -2.302180000 8.110259000 N 9.884175000 -2.600719000 8.689505000
1B-TSAdo N 12.046517000 1.142380000 3.327314000 N 10.770866000 2.638231000 2.244813000 N 13.676837000 2.570951000 -0.052903000 N 13.964216000 1.091779000 1.820076000 N 11.799197000 3.896229000 -0.366895000 C 12.497221000 0.182734000 4.337699000 C 13.523459000 0.787450000 5.303647000 C 12.631783000 1.229516000 6.477487000 C 11.562424000 0.128961000 6.497417000 C 10.246066000 0.505925000 7.092194000 C 10.867892000 1.850481000 3.287467000 C 11.951336000 2.442933000 1.555523000 C 12.756694000 1.514681000 2.211848000 C 12.465552000 2.983787000 0.361510000 C 14.340176000 1.670200000 0.681489000 O 14.405416000 -0.244506000 5.708180000 O 13.316921000 1.250002000 7.717161000 O 11.385261000 -0.220366000 5.105316000 H 12.930690000 -0.667017000 3.808485000 H 14.655859000 -0.056534000 6.625219000 H 14.069264000 1.615706000 4.845253000 H 13.729010000 2.113442000 7.839249000 H 12.175984000 2.198288000 6.259117000 H 11.988500000 -0.733830000 7.022267000 H 9.726838000 1.307050000 6.570582000 H 10.283364000 0.659608000 8.168094000 H 10.872667000 4.181936000 -0.103398000 H 12.183515000 4.219920000 -1.237844000 H 10.119026000 1.723770000 4.050077000 H 15.310448000 1.376926000 0.294583000 H 1.856835000 -3.930758000 5.344948000 H 2.503075000 -2.620775000 4.393797000 H 3.413664000 -1.555629000 6.482725000 H 2.759987000 -2.866524000 7.432961000 H 4.211759000 -4.494677000 6.192953000 H 4.861062000 -3.181992000 5.230272000 H 5.756641000 -2.104083000 7.298976000 H 5.113738000 -3.412799000 8.267887000 H 6.551386000 -5.049386000 7.066349000 H 7.205851000 -3.772565000 6.058140000 H 7.781612000 -1.284174000 6.306882000 H 9.287177000 -2.254842000 6.049042000 H 9.437516000 -0.567984000 6.933485000 H 8.974579000 -5.571576000 8.050908000 H 7.419342000 -3.885734000 9.097178000
H 7.954679000 -1.643818000 8.760348000 H 10.551134000 -1.965697000 8.774685000 O 0.588863000 -1.467148000 6.627932000 O -0.028092000 -2.180454000 4.592717000 C 0.778327000 -2.097373000 5.557395000 C 2.108474000 -2.864514000 5.385267000 C 3.171473000 -2.622586000 6.449825000 C 4.451091000 -3.425047000 6.217495000 C 5.520087000 -3.172835000 7.279161000 C 6.796045000 -3.982466000 7.049492000 C 8.692759000 -1.675382000 6.751841000 O 11.250369000 -4.465584000 8.675795000 C 10.155206000 -3.952332000 8.472505000 N 9.045455000 -4.571251000 7.950667000 C 7.859760000 -3.725587000 8.104329000 C 8.519976000 -2.310188000 8.109019000 N 9.809852000 -2.646378000 8.725929000 2A-TSAdo O 2.300260000 -1.960844000 2.811326000 P 1.451326000 -1.322621000 1.644022000 O 2.292644000 -0.020348000 1.247498000 O 1.720328000 -2.378833000 0.502456000 O 0.038978000 -1.022479000 1.941275000 C 1.747289000 0.987106000 0.414316000 C 1.933144000 0.695762000 -1.045034000 C 1.403744000 1.797559000 -1.961012000 O 1.185639000 -0.517335000 -1.399244000 C 0.295461000 -0.250197000 -2.482435000 C 0.034030000 1.256010000 -2.405201000 N -0.861621000 -1.093283000 -2.399749000 O 2.282408000 1.921459000 -3.069037000 O -0.368220000 1.729995000 -3.675706000 C -1.857887000 -1.123109000 -1.430912000 C -2.768005000 -2.043116000 -1.880887000 N -2.362679000 -2.577200000 -3.090024000 C -1.222521000 -2.003476000 -3.363710000 N -1.843162000 -0.277050000 -0.322507000 H 2.015573000 -1.681317000 3.692161000 H 1.524160000 -1.978974000 -0.374412000 H 0.740790000 1.271308000 0.717532000 H 2.522909000 2.053586000 0.665215000 H 2.986105000 0.507025000 -1.247568000 H 1.308490000 2.751978000 -1.436396000 H 0.783869000 -0.477120000 -3.433454000 H -0.715240000 1.454809000 -1.639592000
5-TSAdo N -2.481089000 -0.094213000 -0.106614000 N -3.176760000 -2.227964000 -0.074355000 N -6.401097000 -0.569609000 -0.837099000 N -4.600043000 1.006181000 -0.608800000 N -6.142461000 -2.861269000 -0.587789000 C -1.598596000 1.075242000 -0.016815000 C -1.763620000 1.818807000 1.312659000 C -0.665290000 1.167534000 2.170302000 C 0.450170000 0.927793000 1.145826000 C 1.396411000 -0.184401000 1.442460000 C -2.154274000 -1.419032000 0.061506000 C -4.241407000 -1.391823000 -0.346630000 C -3.828013000 -0.061235000 -0.372738000 C -5.607080000 -1.627876000 -0.594734000 C -5.865045000 0.656672000 -0.831211000 O -1.479329000 3.188968000 1.090529000 O -0.191091000 2.019625000 3.200398000 O -0.263098000 0.643741000 -0.091167000 H -1.842041000 1.729724000 -0.855009000 H -1.039778000 3.515964000 1.889907000 H -2.766460000 1.688182000 1.727096000 H -0.750863000 1.916249000 3.979080000 H -1.023896000 0.218772000 2.577220000 H 1.016460000 1.853331000 1.017058000 H 0.938856000 -1.167881000 1.534133000 H 2.096576000 0.042679000 2.240498000 H -5.559108000 -3.669732000 -0.462877000 H -7.112089000 -2.987492000 -0.822128000 H -1.140484000 -1.717102000 0.266346000 H -6.556015000 1.468175000 -1.034177000 C 2.726011000 1.395457000 -3.643220000 N 3.474338000 0.951651000 -2.727948000 C 3.003496000 1.060723000 -1.348961000 C 3.891738000 2.017401000 -0.488437000 O 4.956684000 2.451900000 -0.979857000 C 2.953781000 -0.338962000 -0.754064000 C 4.263721000 -0.955859000 -0.326836000 C 4.094277000 -2.383807000 0.194217000 C 5.423280000 -2.963811000 0.640697000 N 5.259048000 -4.384793000 1.121366000 O 3.428577000 2.260670000 0.652597000 H 1.754114000 1.868145000 -3.452027000 H 1.987123000 1.476836000 -1.321931000 H 2.350546000 -1.008439000 -1.370726000
H 4.959929000 -0.956030000 -1.174194000 H 4.722197000 -0.334488000 0.448434000 H 3.663677000 -3.012504000 -0.590745000 H 3.392752000 -2.388848000 1.033132000 H 6.146652000 -2.996726000 -0.171674000 H 5.851689000 -2.405445000 1.470638000 H 6.146268000 -4.779745000 1.436999000 H 4.602241000 -4.440074000 1.901848000 H 4.901155000 -4.987914000 0.378434000 H 2.205093000 -0.260326000 0.342137000 H 3.040553000 1.318646000 -4.682926000 6A-TSAdo C 2.638874000 -1.268825000 0.742144000 N 1.376535000 -1.308515000 0.778322000 C 0.663201000 -0.066802000 0.495179000 C -0.352006000 0.275760000 1.575817000 O -0.828672000 -0.782026000 2.247165000 C -0.028893000 -0.165229000 -0.862281000 C -1.150998000 -1.148401000 -1.044033000 O -0.721465000 1.407627000 1.785232000 H 3.210852000 -0.355543000 0.542132000 H 1.344211000 0.792581000 0.456722000 H 0.711955000 -0.208305000 -1.655382000 H -0.794300000 -2.169628000 -0.862523000 H -1.946978000 -0.982488000 -0.313980000 H -0.560514000 1.028136000 -1.075095000 H 3.205359000 -2.181547000 0.913427000 C -1.791751000 -1.141577000 -2.455005000 O -1.185687000 -0.537651000 -3.376425000 O -2.874204000 -1.769297000 -2.559710000 N 2.059162000 2.297065000 -3.916892000 N 1.998763000 0.449916000 -5.188043000 N 5.198848000 1.875243000 -6.393337000 N 4.171252000 3.244379000 -4.705780000 N 4.263020000 -0.093396000 -7.191319000 C 1.661358000 3.293770000 -2.940894000 C 0.457613000 4.157180000 -3.374192000 C -0.150670000 4.523930000 -2.019326000 C 0.029013000 3.218567000 -1.231140000 C -1.094110000 2.239344000 -1.398287000 C 1.382042000 1.145680000 -4.263374000 C 3.139105000 1.176117000 -5.471714000 C 3.197515000 2.327107000 -4.688441000 C 4.207588000 0.966929000 -6.362302000 C 5.125422000 2.936221000 -5.580676000
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C -0.314444000 0.942911000 -0.867672000 C -1.385056000 2.013309000 -0.918425000 C 0.058044000 2.400192000 -0.830363000 H -0.143048000 0.439351000 -1.812107000 H -1.999812000 2.156205000 -0.040980000 H -1.905176000 2.145966000 -1.857355000 H 0.539909000 2.817429000 -1.704380000 H 0.418448000 2.786901000 0.113391000 C -2.613167000 -1.104087000 -0.872967000 H -2.803824000 -0.263944000 -0.213022000 H -2.500158000 -0.726014000 -1.890452000 H -3.478023000 -1.763521000 -0.838186000 N 0.760658000 0.018531000 5.649499000 N 1.775129000 1.943321000 6.198777000 N 3.334381000 -0.281188000 8.718400000 N 1.779900000 -1.453062000 7.308344000 N 3.786008000 1.985560000 8.525184000 C -0.119331000 -0.929890000 4.980825000 C -1.517845000 -1.028481000 5.609842000 C -2.362224000 -0.128644000 4.687193000 C -1.700705000 -0.369453000 3.321837000 C -1.878764000 0.713562000 2.315566000 C 0.917472000 1.363366000 5.397947000 C 2.208699000 0.930580000 7.032008000 C 1.590450000 -0.274209000 6.706217000 C 3.125398000 0.895187000 8.100464000 C 2.667273000 -1.361533000 8.296706000 O -1.943227000 -2.375498000 5.515646000 O -3.722778000 -0.510801000 4.635290000 O -0.298447000 -0.503337000 3.641625000 H 0.372140000 -1.902535000 5.017136000 H -2.906282000 -2.360898000 5.408797000 H -1.514659000 -0.685687000 6.647631000 H -4.213624000 -0.040081000 5.319202000 H -2.251336000 0.918162000 4.979457000 H -2.071976000 -1.323217000 2.931655000 H -1.469128000 1.681723000 2.592406000 H -2.875418000 0.764607000 1.889935000 H 3.676215000 2.866082000 8.053830000 H 4.459701000 1.906381000 9.267418000 H 0.385927000 1.847132000 4.596514000 H 2.879620000 -2.279836000 8.833965000 Cartesian coordinates of all reactant and products complexes of substrates 1-28 with 5'-dAdo.
1A-RC-complex N -2.803414000 1.001473000 -0.395961000 N -1.870811000 2.523311000 -1.757121000 N -0.404346000 3.641410000 1.455744000 N -1.856882000 1.746138000 1.729393000 N 0.002447000 4.658582000 -0.588576000 C -3.557016000 -0.159492000 0.039352000 C -5.082945000 0.028198000 0.041249000 C -5.523911000 -0.719843000 -1.230741000 C -4.489957000 -1.865462000 -1.302492000 C -4.288844000 -2.462116000 -2.631832000 C -2.652618000 1.477349000 -1.680053000 C -1.478910000 2.757581000 -0.452910000 C -2.047062000 1.822700000 0.408758000 C -0.614479000 3.704513000 0.128730000 C -1.022905000 2.688672000 2.162803000 O -5.600434000 -0.608563000 1.195898000 O -6.829064000 -1.254746000 -1.132278000 O -3.272322000 -1.230519000 -0.859348000 H -3.209685000 -0.403859000 1.043607000 H -6.478032000 -0.945784000 0.960254000 H -5.353964000 1.087016000 0.021627000 H -7.464087000 -0.613518000 -1.472147000 H -5.422547000 -0.073367000 -2.104939000 H -4.797505000 -2.625118000 -0.573937000 H -3.648402000 -1.966044000 -3.347976000 H -4.874520000 -3.315803000 -2.937482000 H -0.108601000 4.700479000 -1.586285000 H 0.644301000 5.288288000 -0.138562000 H -3.129504000 0.993272000 -2.516108000 H -0.813269000 2.687245000 3.227189000 H 10.254995000 0.419050000 -1.465322000 H 7.755940000 0.030724000 0.907716000 H 7.096260000 1.156092000 -0.247455000 H 5.805310000 -0.716646000 -1.338346000 H 6.463937000 -1.844592000 -0.173284000 H 5.380473000 -0.556844000 1.688006000 H 4.726116000 0.576260000 0.521068000 H 3.452007000 -1.280979000 -0.566407000 H 4.092671000 -2.413376000 0.604538000 H 3.015788000 -1.166164000 2.459280000 H 2.387022000 0.023837000 1.339231000 H 1.576683000 0.031561000 -0.993718000 H 0.293341000 0.424651000 0.158247000 H -0.111370000 -0.205245000 -1.442419000 H 0.553394000 -1.863488000 3.200659000
H 1.745352000 -2.955969000 1.277427000 H 1.007434000 -2.376437000 -0.854851000 H -1.513244000 -2.012607000 -0.223825000 O 8.532130000 -1.049908000 -1.895738000 O 9.548442000 0.646833000 -0.839106000 C 8.508570000 -0.187635000 -1.049083000 C 7.367018000 0.104566000 -0.112414000 C 6.159480000 -0.803172000 -0.307576000 C 5.022537000 -0.469824000 0.656131000 C 3.800970000 -1.366615000 0.467321000 C 2.664188000 -1.029052000 1.431778000 C 0.600296000 -0.275111000 -0.618551000 O -1.897035000 -2.061209000 2.342717000 C -0.847320000 -1.968067000 1.710156000 N 0.388627000 -1.659338000 2.227546000 C 1.435761000 -1.903547000 1.232249000 C 0.631176000 -1.704890000 -0.083249000 N -0.696221000 -2.144473000 0.360304000 1B-PC-complex N 1.523885000 -1.361722000 -0.423277000 N -0.314656000 -2.133943000 -1.454441000 N -1.268702000 -2.861083000 2.049737000 N 0.909095000 -1.859112000 1.890348000 N -2.606308000 -3.314650000 0.209515000 C 2.798610000 -0.704321000 -0.247238000 C 4.033737000 -1.464698000 -0.797352000 C 4.695130000 -0.416702000 -1.734764000 C 4.082279000 0.904744000 -1.271589000 C 4.056510000 2.008788000 -2.299287000 C 0.849897000 -1.557660000 -1.608863000 C -0.421804000 -2.333468000 -0.091481000 C 0.709942000 -1.858979000 0.567189000 C -1.453497000 -2.844874000 0.716894000 C -0.125671000 -2.381020000 2.548426000 O 4.889175000 -1.824804000 0.270434000 O 6.108426000 -0.381275000 -1.599670000 O 2.739617000 0.534452000 -0.934471000 H 2.940592000 -0.552892000 0.823852000 H 5.780385000 -1.536179000 0.015375000 H 3.726159000 -2.359379000 -1.343708000 H 6.509534000 -0.939630000 -2.275715000 H 4.406245000 -0.612356000 -2.769122000 H 4.601534000 1.233694000 -0.362972000 H 3.496639000 1.694485000 -3.182070000 H 5.076760000 2.252970000 -2.598338000
C 5.711122000 2.301343000 -3.167317000 C 6.239046000 1.820290000 -1.970266000 C 6.053825000 1.594197000 -4.333271000 C 7.280783000 0.165596000 -2.996884000 O 7.945588000 2.806978000 1.887283000 O 7.281156000 5.402574000 2.388756000 O 4.934224000 3.021550000 1.155648000 H 6.282099000 1.537732000 0.639697000 H 8.271517000 3.492405000 2.489962000 H 7.904100000 3.692106000 0.008304000 H 7.864643000 6.041350000 1.962256000 H 6.261667000 5.390509000 0.576932000 H 5.533434000 3.727853000 3.010996000 H 3.810035000 5.447532000 1.151672000 H 4.339024000 5.891986000 2.784685000 H 5.129231000 2.824297000 -5.677073000 H 5.961641000 1.475834000 -6.364504000 H 4.441578000 4.355249000 -1.104129000 H 7.916860000 -0.712449000 -2.963521000 2B-RC-complex O 0.441288000 0.722233000 -3.797166000 P 1.213406000 -0.676996000 -3.443601000 O 0.478349000 -1.146489000 -2.069772000 O 0.832473000 -1.681870000 -4.471179000 O 2.647038000 -0.345558000 -3.150642000 C 0.612137000 -0.359600000 -0.889781000 C 0.859098000 -1.271940000 0.293624000 C 0.916924000 -0.521143000 1.624447000 O 2.137952000 -1.939003000 0.137951000 C 2.966103000 -1.664176000 1.251616000 C 2.427507000 -0.360936000 1.848317000 N 4.349686000 -1.633248000 0.852569000 O 0.346563000 -1.330982000 2.650193000 O 2.790715000 -0.282249000 3.216848000 C 4.969572000 -0.793933000 -0.061152000 C 6.303491000 -1.109467000 0.009297000 N 6.516560000 -2.113773000 0.935565000 C 5.335053000 -2.410122000 1.409016000 N 4.271556000 0.177721000 -0.772264000 H 0.954585000 1.479347000 -3.491610000 H 1.434299000 0.352753000 -0.984592000 H -0.310552000 0.200736000 -0.728935000 H 0.079349000 -2.032699000 0.330670000 H 0.399471000 0.440011000 1.578207000
H 2.884287000 -2.453916000 2.006168000 H 2.806950000 0.487291000 1.278641000 H 0.854272000 -1.156036000 3.457124000 H 2.782844000 0.641512000 3.493332000 H 7.107671000 -0.667906000 -0.557144000 H 5.107602000 -3.167320000 2.142555000 H 3.605572000 -0.187586000 -1.458980000 H 4.913435000 0.792040000 -1.255489000 N -2.788249000 0.501849000 0.254064000 N -2.575804000 -1.720913000 0.031951000 N -3.132456000 -0.836824000 -3.520159000 N -3.185777000 1.089957000 -2.084627000 N -2.781888000 -2.998948000 -2.753779000 C -2.780607000 1.823821000 0.863261000 C -4.027204000 2.132435000 1.702572000 C -3.550844000 1.821828000 3.131844000 C -2.066871000 2.252112000 3.076229000 C -1.181283000 1.588465000 4.046969000 C -2.558503000 -0.711824000 0.864683000 C -2.828918000 -1.150494000 -1.200402000 C -2.964427000 0.230554000 -1.085260000 C -2.906855000 -1.682558000 -2.500652000 C -3.256757000 0.469504000 -3.260392000 O -4.314283000 3.512529000 1.563713000 O -4.228566000 2.575416000 4.118460000 O -1.661119000 1.919170000 1.729664000 H -2.697377000 2.537341000 0.043529000 H -4.692634000 3.807139000 2.405859000 H -4.879012000 1.519064000 1.397161000 H -5.013967000 2.093943000 4.404398000 H -3.625429000 0.750563000 3.330748000 H -2.043610000 3.340481000 3.204218000 H -0.820589000 0.590327000 3.840187000 H -1.000085000 2.037366000 5.012017000 H -2.464366000 -3.616336000 -2.026281000 H -2.696454000 -3.305029000 -3.708562000 H -2.338357000 -0.781140000 1.917000000 H -3.433643000 1.102328000 -4.123489000 2B-PC-complex O 4.619576000 0.715005000 1.464297000 P 3.888297000 -0.301769000 0.423635000 O 3.084485000 0.761523000 -0.573726000 O 4.938355000 -0.908459000 -0.429577000 O 2.856710000 -1.098768000 1.151218000 C 2.027017000 1.475203000 -0.109075000
C 1.056340000 1.919961000 -1.120572000 C 0.023417000 2.899019000 -0.574160000 O 0.264548000 0.762580000 -1.620059000 C -1.090150000 0.906509000 -1.244271000 C -1.117298000 1.969791000 -0.140003000 N -1.652508000 -0.371278000 -0.874691000 O -0.403203000 3.752682000 -1.631392000 O -2.388166000 2.597722000 -0.120356000 C -1.260547000 -1.231510000 0.138242000 C -2.147160000 -2.278225000 0.087880000 N -3.067177000 -2.083486000 -0.925737000 C -2.737330000 -0.949584000 -1.485687000 N -0.228856000 -0.928639000 1.021344000 H 4.072699000 0.880230000 2.241897000 H 1.753726000 1.361510000 0.932968000 H 3.708146000 3.993785000 2.722129000 H 1.571696000 2.337009000 -1.985294000 H 0.425196000 3.485602000 0.255394000 H -1.689167000 1.267725000 -2.086153000 H -0.880543000 1.510095000 0.820118000 H -1.289880000 4.066248000 -1.401728000 H -2.550623000 2.953615000 0.760660000 H -2.165668000 -3.147848000 0.724886000 H -3.220379000 -0.484721000 -2.330449000 H 0.686964000 -0.800552000 0.599396000 H -0.147272000 -1.632564000 1.742100000 N 2.286917000 6.954083000 -0.697649000 N 2.355330000 9.033104000 0.145421000 N 0.683858000 9.762084000 -3.079648000 N 1.190973000 7.425984000 -2.826235000 N 1.206234000 11.369886000 -1.491059000 C 2.482294000 5.509122000 -0.828776000 C 3.750202000 5.152668000 -1.617812000 C 4.768085000 4.902765000 -0.490881000 C 3.897889000 4.285678000 0.600702000 C 4.406358000 4.439827000 2.013133000 C 2.656420000 7.772869000 0.343070000 C 1.756550000 9.051226000 -1.098723000 C 1.704281000 7.767465000 -1.638555000 C 1.209426000 10.083552000 -1.884240000 C 0.704156000 8.482747000 -3.472489000 O 3.504117000 3.961304000 -2.344238000 O 5.788115000 3.987311000 -0.858627000 O 2.623663000 4.956260000 0.463099000 H 1.598916000 5.112533000 -1.329545000 H 4.309596000 3.424970000 -2.289310000
H 4.044532000 5.962735000 -2.289701000 H 6.496315000 4.464307000 -1.307394000 H 5.193055000 5.852407000 -0.154623000 H 3.758635000 3.226951000 0.367225000 H 4.545593000 5.491576000 2.269661000 H 5.363955000 3.925939000 2.109312000 H 1.524317000 11.620939000 -0.571591000 H 0.740262000 12.061886000 -2.052510000 H 3.124379000 7.370943000 1.225315000 H 0.265236000 8.286935000 -4.445411000 2C-RC-complex O 4.206535000 3.510613000 -1.430905000 P 3.148050000 2.564073000 -1.981226000 O 2.032624000 2.348585000 -0.731862000 O 2.274821000 3.134796000 -3.084431000 O 3.687311000 1.157494000 -2.269002000 C 2.484353000 1.760206000 0.466273000 C 1.415192000 0.830792000 1.013604000 C 1.822375000 0.140487000 2.311192000 O 1.137863000 -0.233415000 0.063937000 C 1.456782000 -1.492650000 0.623496000 C 2.374630000 -1.202982000 1.813186000 N 2.000176000 -2.375633000 -0.380913000 O 0.667499000 -0.061057000 3.124197000 O 2.258869000 -2.252121000 2.764454000 C 3.195910000 -2.287882000 -1.082513000 C 3.241942000 -3.427051000 -1.849223000 N 2.114950000 -4.201351000 -1.643380000 C 1.392888000 -3.541194000 -0.775378000 N 4.101636000 -1.248621000 -0.895446000 H 3.410477000 1.200393000 0.307246000 H 2.683821000 2.531334000 1.223768000 H 0.489330000 1.385821000 1.155052000 H 2.574756000 0.712081000 2.862562000 H 0.553274000 -1.984140000 0.993523000 H 3.401136000 -1.083178000 1.468985000 H 0.827097000 -0.862492000 3.644142000 H 3.069677000 -2.296542000 3.283623000 H 4.025197000 -3.719705000 -2.530423000 H 0.425539000 -3.831083000 -0.397235000 H 3.807032000 -0.338918000 -1.300993000 H 4.990807000 -1.490629000 -1.313934000 N -2.389057000 0.042285000 0.127229000 N -1.905454000 -1.939950000 1.060030000 N -2.866305000 -3.108470000 -2.319552000
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22C• 1 3.626856000 -0.697628000 -1.793204000 1 3.326548000 -1.734833000 -0.546540000 6 1.945506000 -0.134884000 -0.622181000 7 2.882324000 -1.148083000 -1.256327000 6 0.837735000 -0.832814000 0.085079000 6 2.707439000 0.742004000 0.372811000 8 3.704054000 0.071586000 0.962222000 1 1.133821000 -1.623289000 0.764688000 1 1.598556000 0.506835000 -1.425773000 8 2.383330000 1.871990000 0.617712000 6 -0.515962000 -0.465118000 0.026569000 6 -1.462775000 -1.195485000 0.799894000 6 -1.021660000 0.607303000 -0.760923000 6 -2.803404000 -0.888190000 0.782250000 1 -1.114182000 -2.015850000 1.414557000 6 -2.362285000 0.915367000 -0.776458000 1 -0.351456000 1.209325000 -1.358583000 6 -3.267350000 0.172305000 -0.007933000 1 -3.502952000 -1.462249000 1.377873000 1 -2.735591000 1.734287000 -1.376994000 8 -4.573617000 0.527420000 -0.066754000 1 -5.108919000 -0.044751000 0.498966000 1 4.134937000 0.633204000 1.628577000 1 2.362512000 -1.759372000 -1.889372000 22D• 1 -3.887940000 -0.726330000 1.520720000 1 -3.475496000 -1.724368000 0.304132000 6 -2.064525000 -0.294771000 0.697300000 7 -3.108509000 -1.229382000 1.110348000 6 -0.914610000 -1.029980000 0.074618000 6 -2.510772000 0.784100000 -0.300767000 8 -3.344743000 0.302940000 -1.240523000 1 -1.731880000 0.255341000 1.579174000 1 -1.167155000 -1.950028000 -0.440045000 8 -2.132189000 1.932134000 -0.278717000 6 0.422842000 -0.598058000 0.053826000 6 0.865492000 0.619987000 0.639305000 6 1.417432000 -1.400956000 -0.575668000 6 2.193959000 0.994677000 0.606205000 1 0.150621000 1.281802000 1.107368000 6 2.741344000 -1.027268000 -0.606281000 1 1.118587000 -2.333884000 -1.038074000 6 3.143683000 0.175622000 -0.012468000 1 2.504467000 1.929684000 1.058128000
1 3.485288000 -1.650796000 -1.085159000 8 4.466672000 0.493566000 -0.073138000 1 4.630608000 1.337249000 0.367545000 1 -3.554515000 1.017767000 -1.863622000 23A• 6 0.878520000 -0.384100000 -0.003680000 7 1.958271000 -1.311863000 0.274828000 6 -0.252842000 -0.596554000 1.053294000 6 -1.479623000 0.193138000 0.816131000 6 -2.531303000 -0.309273000 -0.036666000 8 -3.570395000 0.554585000 -0.151727000 1 0.469565000 -0.613958000 -0.990407000 1 0.164160000 -0.353764000 2.033440000 1 -0.485556000 -1.661412000 1.021299000 8 -2.512891000 -1.388244000 -0.608669000 6 1.317209000 1.092099000 0.026172000 8 2.137029000 1.462208000 0.841374000 1 -1.602398000 1.178006000 1.245694000 1 -4.231413000 0.153448000 -0.737971000 6 2.983550000 -1.354225000 -0.768818000 1 2.537740000 -1.709258000 -1.700029000 1 3.460706000 -0.384728000 -0.967322000 1 3.760570000 -2.060692000 -0.476405000 1 2.387792000 -1.051658000 1.157180000 6 0.705553000 2.019251000 -0.984739000 1 0.931821000 3.056516000 -0.747344000 1 1.116877000 1.768866000 -1.967514000 1 -0.374093000 1.871265000 -1.052405000 23B• 6 0.794435000 -0.378430000 0.055600000 7 1.923865000 -1.261266000 0.302285000 6 -0.275979000 -0.575686000 1.171638000 6 -1.560548000 0.131942000 0.938791000 6 -2.531568000 -0.305219000 -0.092620000 8 -3.548226000 0.430905000 -0.263405000 1 0.328500000 -0.662174000 -0.890343000 1 0.170231000 -0.275731000 2.123943000 1 -0.453133000 -1.653722000 1.197598000 8 -2.268055000 -1.367518000 -0.727622000 6 1.185945000 1.104913000 -0.000036000 8 2.079628000 1.529945000 0.706907000 1 -1.782831000 1.041054000 1.485420000 6 2.892384000 -1.298357000 -0.793302000 1 2.410889000 -1.698921000 -1.687971000
1 3.320080000 -0.318686000 -1.048561000 1 3.712575000 -1.965701000 -0.525981000 1 2.391659000 -0.952747000 1.148868000 6 0.428999000 1.988017000 -0.951935000 1 0.669386000 3.035973000 -0.783365000 1 0.703063000 1.707268000 -1.973318000 1 -0.646268000 1.822520000 -0.858147000 24• 1 1.226142000 1.626039000 0.242168000 6 3.471996000 0.565941000 -0.184972000 1 3.903176000 0.297731000 0.782548000 1 4.134313000 0.198316000 -0.965925000 1 3.408837000 1.652657000 -0.238184000 6 2.130642000 -0.111626000 -0.319671000 1 -1.713034000 -2.732939000 0.605495000 8 2.007992000 -1.258916000 -0.722695000 6 -0.515222000 -1.139127000 0.680266000 6 -0.259730000 0.208661000 0.123882000 7 1.049511000 0.647298000 0.068144000 6 -1.348268000 1.245554000 0.042953000 8 0.113310000 -1.549352000 1.663864000 7 -1.509692000 -1.870950000 0.122620000 1 -2.298708000 0.711011000 0.063245000 6 -1.285649000 2.061040000 -1.257269000 1 -0.360621000 2.637555000 -1.321474000 1 -1.340126000 1.414680000 -2.134203000 1 -2.119102000 2.764310000 -1.297637000 6 -1.330980000 2.171356000 1.277657000 1 -0.419033000 2.771835000 1.318080000 1 -2.175769000 2.861063000 1.237016000 1 -1.400137000 1.595102000 2.201172000 6 -2.144293000 -1.657671000 -1.166879000 1 -2.250327000 -2.614222000 -1.678301000 1 -3.133826000 -1.204432000 -1.071113000 1 -1.521903000 -1.011771000 -1.783388000 25• 1 2.297201000 3.179165000 -0.165762000 1 -2.646929000 0.385864000 1.597735000 1 -2.525282000 1.992932000 0.860172000 1 -1.653488000 -2.569341000 -0.598416000 1 0.843289000 -3.202769000 -0.927212000 1 3.099279000 -0.423441000 -0.572219000 1 3.490389000 -0.594752000 1.024798000 1 -1.092571000 1.038931000 -0.943813000
1 0.779502000 -1.120889000 -1.348161000 1 1.256331000 -0.983667000 1.659215000 1 1.750946000 1.414565000 1.367424000 6 1.589293000 2.725604000 -0.864810000 8 1.545248000 1.305192000 -0.683013000 8 -3.582672000 0.668015000 -0.250105000 6 -2.516525000 0.923015000 0.652219000 8 -1.917763000 -1.636744000 -0.575678000 8 0.623131000 -2.766546000 -0.095761000 7 2.846782000 -0.906105000 0.295105000 8 -0.170811000 1.172803000 0.914525000 6 -1.153507000 0.571020000 0.050971000 6 -0.901839000 -0.900385000 -0.046318000 6 0.495270000 -1.360435000 -0.312588000 6 1.167118000 0.894694000 0.600425000 1 -3.597491000 -0.280465000 -0.432599000 1 1.921340000 2.895647000 -1.885591000 1 0.600485000 3.163738000 -0.720879000 6 1.418250000 -0.617241000 0.648745000 1 2.984100000 -1.912179000 0.167958000 26• 7 -0.860255000 -0.141685000 -0.359537000 7 -1.854613000 -1.992649000 0.428920000 7 -4.858595000 0.113609000 -0.089334000 7 -2.833206000 1.250375000 -0.708693000 7 -4.913181000 -2.046438000 0.753944000 6 0.179614000 0.782323000 -0.818145000 6 0.422010000 1.926874000 0.171695000 6 1.591902000 1.379508000 1.008574000 6 2.387029000 0.597134000 -0.038442000 6 -0.716857000 -1.427629000 0.108539000 6 -2.805911000 -1.029656000 0.156302000 6 -2.207824000 0.126820000 -0.339004000 6 -4.208618000 -1.005134000 0.278424000 6 -4.151526000 1.151394000 -0.551394000 8 0.827363000 3.063480000 -0.568927000 8 2.405531000 2.396812000 1.562773000 8 1.394154000 0.072730000 -0.939940000 1 -0.130026000 1.175669000 -1.787131000 1 1.445255000 3.559164000 -0.011075000 1 -0.466964000 2.139509000 0.769346000 1 2.057323000 2.648318000 2.426414000 1 1.213123000 0.707864000 1.783093000 1 3.025573000 1.299679000 -0.583326000 1 -4.454610000 -2.910505000 0.983450000
1 -5.917586000 -2.003630000 0.774873000 1 0.253233000 -1.889302000 0.171855000 1 -4.732684000 2.023288000 -0.832662000 6 3.219054000 -0.523109000 0.543755000 1 3.916562000 -0.095731000 1.265679000 1 2.585253000 -1.250218000 1.052049000 16 4.187791000 -1.381486000 -0.744460000 6 5.180355000 -2.395784000 0.202934000 1 5.255344000 -2.266145000 1.272350000 1 5.832742000 -3.077304000 -0.321338000 27• 1 2.743872000 -0.667107000 -0.604383000 6 0.474295000 -2.792814000 0.732188000 1 -0.457935000 -2.327923000 0.418485000 1 0.429391000 -3.861103000 0.539208000 1 0.589803000 -2.638087000 1.806064000 6 1.664510000 -2.243976000 -0.006226000 1 -0.026577000 1.205238000 1.686618000 1 2.186317000 3.412578000 -0.208621000 1 0.105333000 -0.499248000 1.904151000 8 2.491283000 -2.988525000 -0.525473000 6 2.016321000 1.455558000 -0.097183000 6 1.247139000 0.267422000 0.294669000 7 1.876666000 -0.884393000 -0.115037000 6 0.013385000 0.268065000 1.133861000 8 3.176858000 1.313663000 -0.534576000 7 1.506647000 2.710543000 0.041165000 6 -1.312987000 0.071609000 0.411435000 6 -2.489430000 0.049793000 1.163408000 6 -1.398064000 -0.085417000 -0.969996000 6 -3.722252000 -0.124665000 0.548114000 1 -2.436120000 0.169640000 2.239365000 6 -2.632883000 -0.261959000 -1.590118000 1 -0.497622000 -0.073378000 -1.571402000 6 -3.798487000 -0.281858000 -0.834241000 1 -4.624534000 -0.138655000 1.146602000 1 -2.679394000 -0.383621000 -2.664998000 1 -4.758681000 -0.419017000 -1.314898000 6 0.122786000 3.166397000 0.100168000 1 -0.544533000 2.472926000 -0.405681000 1 -0.224730000 3.311036000 1.125056000 1 0.061088000 4.123637000 -0.414546000 28• 1 1.036729000 1.718930000 -0.590443000
6 2.582094000 -0.774057000 1.070508000 1 2.460020000 -1.690672000 0.494806000 1 3.593925000 -0.736644000 1.465286000 1 1.866013000 -0.797514000 1.891367000 6 2.377657000 0.435541000 0.198635000 1 -3.168181000 1.538940000 -0.083458000 8 3.313430000 1.140198000 -0.166949000 6 -1.232862000 1.152859000 -0.226239000 6 -0.132459000 0.205469000 0.012784000 7 1.100193000 0.796836000 -0.165616000 8 -1.008903000 2.228604000 -0.813676000 7 -2.490037000 0.839366000 0.177257000 6 -0.288297000 -1.262822000 0.123222000 6 -1.212827000 -1.983077000 -0.827958000 6 0.270067000 -2.137692000 -0.978275000 1 -0.232613000 -1.687006000 1.120073000 1 -1.737576000 -1.387043000 -1.562428000 1 -1.779353000 -2.815212000 -0.432879000 1 0.724150000 -3.075870000 -0.688985000 1 0.749485000 -1.640331000 -1.811095000 6 -2.895521000 -0.105465000 1.209790000 1 -3.188979000 -1.069858000 0.794940000 1 -2.092335000 -0.261679000 1.927334000 1 -3.745706000 0.315590000 1.744190000 Ado-H 7 0.220422000 -0.292879000 0.430681000 7 1.654634000 -1.892738000 -0.217838000 7 3.993743000 0.977958000 -0.091851000 7 1.753043000 1.603625000 0.513634000 7 4.606809000 -1.175437000 -0.697718000 6 -1.023549000 0.372399000 0.823467000 6 -1.679056000 1.127635000 -0.339830000 6 -2.696975000 0.094401000 -0.853457000 6 -3.130463000 -0.601833000 0.435681000 6 -3.642890000 -2.012903000 0.272420000 6 0.415224000 -1.614585000 0.104125000 6 2.318455000 -0.687542000 -0.100791000 6 1.443735000 0.319043000 0.302677000 6 3.659531000 -0.308083000 -0.301026000 6 3.044911000 1.838838000 0.294663000 8 -2.343179000 2.261455000 0.190728000 8 -3.822966000 0.688795000 -1.478639000 8 -1.941671000 -0.605758000 1.258693000 1 -0.778266000 1.063088000 1.631483000 1 -3.140291000 2.394522000 -0.344092000
1 -0.944839000 1.419774000 -1.094549000 1 -3.633037000 0.823786000 -2.414572000 1 -2.203784000 -0.615201000 -1.522969000 1 -3.887681000 0.023189000 0.920551000 1 -2.895460000 -2.645488000 -0.209421000 1 -4.541528000 -2.002549000 -0.346513000 1 4.390203000 -2.149306000 -0.816500000 1 5.560597000 -0.869950000 -0.786771000 1 -0.396121000 -2.320796000 0.143420000 1 3.376868000 2.860371000 0.447631000 1 -3.898229000 -2.445303000 1.240114000 Cartesian coordinates of RC, PC and TS for HAA, decay and cyclization reactions for PFL-AE and LAM from Figure 3 and Figure 4. PFL-AE C -6.668955000 -39.094448000 19.404607000 S -5.185893000 -38.082989000 18.991291000 C -2.257929000 -34.068201000 24.906886000 S -1.917667000 -33.798648000 23.114547000 C -4.154338000 -32.632969000 29.356146000 C -5.461251000 -32.985012000 28.673525000 O -6.517341000 -32.434428000 28.998044000 C -3.675200000 -31.204177000 29.000336000 C -3.252330000 -30.989563000 27.559323000 C -4.199341000 -30.963297000 26.518349000 C -1.910128000 -30.767991000 27.217403000 C -3.833781000 -30.708185000 25.197298000 C -1.524782000 -30.511270000 25.895946000 C -2.489209000 -30.474104000 24.882369000 O -2.178894000 -30.196325000 23.580805000 N -5.411735000 -33.899656000 27.681283000 C -6.533464000 -34.178830000 26.786050000 C -7.868015000 -34.194518000 27.558314000 O -8.121550000 -35.082096000 28.362601000 C -6.339144000 -35.556891000 26.143828000 S -7.629823000 -35.922063000 24.876369000 N -8.758946000 -33.242315000 27.177578000 C -10.047746000 -33.158618000 27.839459000 C -11.122105000 -34.111588000 27.260258000 O -12.228437000 -34.150353000 27.791574000 C -10.552164000 -31.708369000 27.930822000 C -10.663048000 -30.975338000 26.623858000 C -10.787308000 -31.469459000 25.342130000 N -10.593016000 -29.595072000 26.570379000 C -10.658776000 -29.266265000 25.291503000
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