Biological Control of S-Nitrosothiol Reactivity: The Potential Role of Sigma-Hole Interactions Cartesian Coordinates and Energies cis-MeSNO and trans-MeSNO structures and surfanalysis(Figure 1) cis-MeSNO PBE0/def2.TZVPPD-GD3 , gas phase Electronic Energy = -567.759877 Hartree Coordinated in ang: H -0.764210 3.826394 -0.357754 S -0.175299 1.593331 0.062602 N -1.954797 1.552057 0.027115 O -2.527897 2.563258 -0.170830 C 0.195673 3.310828 -0.240812 H 0.736121 3.735950 0.603249 H 0.778560 3.416300 -1.154250 trans-MeSNO PBE0/def2-TZVPPD-GD3 , gas phase Electronic Energy = -567.757852 Hartree Coordinated in ang: H 2.667450 0.333015 -0.149644 N 0.302421 0.628386 -0.360981 O -0.860878 0.785070 -0.404333 C 2.759003 0.124105 -1.218532 S 1.112717 0.231824 -1.909572 H 3.412969 0.861688 -1.680298 H 3.165808 -0.875298 -1.362029 cis-MeSNO MRCI/aug-cc-pVQZ in gas phase: C 1.55167 0.04047 0.00000 S 0.00086 0.93753 0.00000 H 2.12167 0.28183 0.89355 H 1.29614 -1.02342 0.00000 H 2.12167 0.28183 -0.89355 N -1.20770 -0.38936 0.00000 O -0.79529 -1.50698 0.00000 trans-MeSNO MRCI/aug-cc-pVQZ in gas phase C 1.76135 0.41696 0.00000 S -0.00204 0.76705 0.00000 H 2.22576 0.82994 0.89157 H 1.86156 -0.66983 0.00000 H 2.22576 0.82994 -0.89157 N -0.50354 -0.96170 0.00000 O -1.67565 -1.15674 0.00000 cis-MeSNO PBE0/def2.TZVPPD-GD3BJ , gas phase Electronic Energy = -567.762595 Hartree Coordinated in ang: C -1.197346 1.361319 -0.423947 S -1.017875 -0.396590 -0.646731 N -1.856386 -1.063935 0.773044 O -2.336573 -0.304812 1.537374 H -1.761178 1.502618 0.504850 H -0.220642 1.833035 -0.333179 H -1.750290 1.793762 -1.255783 trans-MeSNO PBE0/def2.TZVPPD-GD3BJ , gas phase Electronic Energy = -567.760767 Hartree Coordinated in ang: C 1.755540 0.416117 0.000000 S 0.001964 0.762162 0.000480 H 2.223397 0.829303 0.891402 H 1.860112 -0.671561 0.000074 H 2.222888 0.829130 -0.891748 N -0.506660 -0.953308 0.000596 O -1.664048 -1.156204 -0.000805 cis-MeSNO PBE0/def2.TZVPPD-GD3BJ, short S-N bond(1.65 Å) gas phase Electronic Energy= -567.759429 Hartree Coordinated in ang: C 0.000000 0.000000 0.000000 S 0.000000 0.000000 1.787926 N 1.590268 0.000000 2.227867 O 2.452332 0.000012 1.393800 H 1.050557 0.001526 -0.304672 H -0.496202 -0.894152 -0.372354 H -0.498749 0.892818 -0.372153 trans-MeSNO PBE0/def2.TZVPPD-GD3BJ, short S-N bond(1.65 Å) gas phase Electronic Energy=-567.756380 Hartree Coordinated in ang: C 0.000000 0.000000 0.000000 S 0.000000 0.000000 1.787763 N 1.635578 0.000000 2.005440 O 2.033567 0.000142 3.135945 H -0.499355 0.891789 -0.373617 H 1.046767 -0.000227 -0.308575 H -0.499738 -0.891577 -0.373608 cis-MeSNO PBE0/def2.TZVPPD-GD3BJ, Diethylether Electronic Energy=-567.764693 Hartree Coordinated in ang: H -0.636439 4.187905 -0.143986 S -1.010753 1.875382 -0.091033 N -2.492087 2.494690 -0.80491- O -2.595188 3.665061 -0.960671 C -0.038734 3.338488 0.201361 H 0.168064 3.442483 1.264599 H 0.889798 3.288292 -0.363767 trans-MeSNO PBE0/def2.TZVPPD-GD3BJ, Diethylether Electronic Energy=-567.762888 Hartree Coordinated in ang: C -3.301027 0.617692 0.445546 S -3.062963 -0.706527 -0.730350 N -1.303860 -0.565850 -0.827318 O -0.755827 -1.323360 -1.550762 H -3.927984 1.393730 0.011861 H -3.756380 0.232114 1.355129 H -2.312185 1.023007 0.669594 cis-MeSNO PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-567.782812 Hartree coordinated in ang: C -1.197546 1.361215 -0.423624 S -1.019026 -0.396265 -0.644901 N -1.855552 -1.063260 0.771642 O -2.336228 -0.305436 1.536919 H -1.761066 1.503624 0.504534 H -0.221122 1.832371 -0.333436 H -1.749751 1.793150 -1.255505 trans-MeSNO PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-567.780946 Hartree coordinated in ang: C 1.755319 0.416001 0.000002 S 0.002347 0.760100 0.000056 H 2.222689 0.829239 0.891011 H 1.861372 -0.670980 -0.000064 H 2.222653 0.829342 -0.890977 N -0.506977 -0.953078 -0.000019 O -1.664209 -1.154986 -0.000010 Formaldehyde PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-114.420991 Hartree coordinated in ang: C -3.176759 -0.611102 -0.000351 O -2.720668 0.494343 -0.000050 H -4.269019 -0.794163 -0.000628 H -2.531354 -1.511099 -0.000368 Formaldehyde PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-114.426830 Hartree coordinated in ang: O 0.000000 -0.000000 -0.001782 C -0.000000 0.000000 1.193009 H 0.939560 0.000000 1.778886 H -0.939560 -0.000000 1.778886 Acetate PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-228.370527 Hartree coordinated in ang: C -1.341448 -0.043814 -0.038783 C 0.208053 0.010829 -0.004211 O 0.706575 1.155794 0.036926 O 0.786716 -1.096522 0.004950 H -1.709157 -0.071540 0.992597 H -1.691933 -0.947411 -0.542699 H -1.755764 0.846518 -0.517231 Acetate PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-228.381767 Hartree coordinated in ang: C -1.341504 -0.043814 -0.038657 C 0.208503 0.010844 -0.004119 O 0.706349 1.155054 0.036870 O 0.786431 -1.095802 0.004914 H -1.709115 -0.071552 0.992137 H -1.691919 -0.946850 -0.542525 H -1.755709 0.845981 -0.517034 Acetate PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-228.449453 Hartree coordinated in ang: C -1.338560 -0.043710 -0.038884 C 0.194308 0.010349 -0.004842 O 0.712842 1.150102 0.037817 O 0.792563 -1.090427 0.006009 H -1.707403 -0.071453 0.990889 H -1.693577 -0.943569 -0.542399 H -1.757131 0.842561 -0.517041 Quinuclidine PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-329.055529 Hartree coordinated in ang: N 1.114543 -0.472451 0.019924 C 0.630166 0.867862 -0.282077 C -0.916663 0.926828 -0.306898 C -1.446034 -0.472879 0.000737 C -0.928902 -0.902776 1.372324 C 0.618314 -0.884261 1.326089 C -0.910728 -1.442063 -1.051857 C 0.635828 -1.400974 -0.995385 H 1.049865 1.167099 -1.245502 H 1.036762 1.548691 0.469626 H -1.281157 1.256779 -1.283367 H -1.294069 1.638661 0.432097 H -2.537973 -0.473045 -0.007434 H -1.302260 -1.901252 1.615008 H -1.306658 -0.224709 2.142216 H 1.029236 -1.872865 1.544530 H 1.025040 -0.196662 2.071516 H -1.274935 -1.155082 -2.041925 H -1.283959 -2.450444 -0.854151 H 1.055582 -1.093094 -1.956071 H 1.046593 -2.387620 -0.768020 Quinuclidine PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-329.057374 Hartree coordinated in ang: N 1.117417 -0.472427 0.019956 C 0.629550 0.869094 -0.284434 C -0.916228 0.927281 -0.303634 C -1.445269 -0.472869 0.000729 C -0.928433 -0.905782 1.371073 C 0.617660 -0.882882 1.328287 C -0.910198 -1.439484 -1.053829 C 0.635270 -1.403608 -0.995282 H 1.044865 1.164581 -1.250866 H 1.038122 1.551972 0.464288 H -1.282936 1.260525 -1.277946 H -1.290091 1.636068 0.439851 H -2.537158 -0.473063 -0.007462 H -1.298277 -1.906538 1.608992 H -1.308335 -0.231151 2.142664 H 1.030495 -1.869950 1.549875 H 1.020043 -0.190950 2.071978 H -1.270899 -1.147227 -2.043459 H -1.285590 -2.447604 -0.859939 H 1.056959 -1.099313 -1.956218 H 1.041623 -2.390936 -0.763242 Borane(trihydridoboron) PBE0/def2.TZVPPD-GD3BJ,gas Electronic Energy=-26.566982 Hartree coordinated in ang: B -0.376585 -1.763889 -2.042276 H 0.507702 -1.071720 -1.640404 H -0.956687 -1.469917 -3.042087 H -0.680790 -2.750024 -1.444314 Borane(trihydridoboron) PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-26.567482 Hartree coordinated in ang: B -0.376591 -1.763888 -2.042267 H 0.507726 -1.071767 -1.640446 H -0.956666 -1.469911 -3.042065 H -0.680829 -2.749984 -1.444303 cis-MeSNO + Formaldehyde along S-N bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-682.188151 Hartree coordinated in ang: C -3.177596 -0.613399 -0.000353 O -2.721086 0.493686 -0.000051 S 0.376932 -0.369011 0.000553 C 0.434768 1.410391 0.000069 N 2.077702 -0.842270 -0.000042 O 2.895880 0.012201 -0.000604 H -4.269420 -0.792150 -0.000632 H -2.529691 -1.510156 -0.000369 H 1.492409 1.691841 -0.000494 H -0.058046 1.795496 -0.889787 H -0.057204 1.795965 0.890190 cis-MeSNO + Formaldehyde along S-N bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-682.214151 Hartree coordinated in ang: C 0.648808 -0.006997 3.183821 O -0.466268 0.010386 2.750256 S 0.334662 0.039219 -0.354712 C -1.444608 0.007441 -0.380250 N 0.778833 0.006217 -2.059175 O -0.088149 -0.028265 -2.863185 H 0.849447 -0.023707 4.271371 H 1.532136 -0.007250 2.518288 H -1.744331 -0.023134 -1.431900 H -1.805256 -0.876049 0.140579 H -1.836703 0.902133 0.097080 cis-MeSNO + Formaldehyde along S-N bond DF-LCCSD(T)-F12/cc-pVDZ-f12,gas phase Electronic Energy=-681.767641 Hartree coordinated in ang: C 0.645897 -0.003294 3.178824 O -0.471595 -0.015441 2.719534 S 0.356428 -0.011591 -0.349885 C -1.437983 0.000175 -0.369182 N 0.781415 0.003018 -2.077658 O -0.113891 0.017743 -2.870272 H 0.821097 0.000097 4.265839 H 1.534857 0.004947 2.528828 H -1.743959 -0.031485 -1.416540 H -1.810012 -0.871633 0.160404 H -1.803683 0.907460 0.102278 cis-MeSNO + Formaldehyde along S-N bond DF-LCCSD(T)-F12/cc-pVTZ-f12,gas phase Electronic Energy=-681.799359 Hartree coordinated in ang: C 0.643823 -0.002467 3.164840 O -0.474491 -0.017851 2.708738 S 0.354249 -0.011668 -0.337931 C -1.439232 0.000715 -0.363486 N 0.785662 0.000355 -2.063811 O -0.105473 0.013940 -2.859855 H 0.821589 0.000364 4.251467 H 1.531106 0.009459 2.512429 H -1.740221 -0.023037 -1.412975 H -1.813381 -0.874757 0.158731 H -1.805058 0.904946 0.114024 cis-MeSNO + Formaldehyde along S-C bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-682.186946 Hartree coordinated in ang: H -2.908682 -1.112638 -0.892860 S -0.722554 -0.755508 0.000050 N -0.229232 0.935267 -0.000156 O -1.072105 1.767596 -0.000360 C -2.501287 -0.641238 -0.000141 H -2.908858 -1.112302 0.892674 H -2.751180 0.424982 -0.000366 C 3.060829 0.303736 0.000146 O 2.570184 -0.788564 0.000246 H 2.438855 1.217291 0.000031 H 4.159295 0.445745 0.000165 cis-MeSNO + Formaldehyde along S-C bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-682.212947 Hartree coordinated in ang: O -0.068483 -0.000743 0.088288 N 0.003692 -0.001143 1.270667 S 1.597800 -0.000920 2.011209 C 2.685310 0.000334 0.599970 H 2.050100 0.000741 -0.291370 H 3.308439 -0.891649 0.604285 H 3.308023 0.892564 0.605980 O -0.551877 -0.002701 4.502586 C -1.696006 0.000173 4.152784 H -2.526275 0.002084 4.885455 H -1.974170 0.001258 3.083462 cis-MeSNO + Formaldehyde along S-C bond DF-LCCSD(T)-F12/cc-pVDZ-f12,gas phase Electronic Energy= -681.766308 Hartree coordinated in ang: O -0.061591 0.000269 0.083067 N -0.004062 0.000170 1.278765 S 1.608484 -0.000052 2.030512 C 2.692109 -0.000058 0.597433 H 2.053501 -0.000409 -0.288501 H 3.312434 -0.892412 0.602220 H 3.311994 0.892605 0.601808 O -0.542154 -0.000141 4.460827 C -1.708936 -0.000028 4.147733 H -2.507180 -0.000081 4.907682 H -2.018047 0.000136 3.091769 cis-MeSNO + Formaldehyde along S-C bond DF-LCCSD(T)-F12/cc-pVTZ-f12,gas phase Electronic Energy= -681.797983 Hartree coordinated in ang: O -0.067118 0.000096 0.093129 N -0.006737 -0.000001 1.287758 S 1.606511 -0.000105 2.036404 C 2.687048 -0.000013 0.602149 H 2.045608 -0.000205 -0.282268 H 3.307145 -0.892710 0.606039 H 3.306839 0.892896 0.605873 O -0.533403 -0.000145 4.446912 C -1.700502 0.000015 4.136795 H -2.496612 -0.000044 4.898949 H -2.012226 0.000216 3.081574 trans-MeSNO + Formaldehyde along S-N bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-682.186366 Hartree coordinated in ang: H 2.704799 0.309485 -0.537427 N 0.405031 0.699452 0.037851 O -0.708733 0.899533 0.369720 C 2.425486 0.104248 -1.572944 S 0.650739 0.279693 -1.671895 H 2.906882 0.814934 -2.240535 H 2.714213 -0.906999 -1.848940 H -0.443064 -0.496258 -4.505598 C 0.464143 -0.737203 -5.091100 H 0.307375 -1.045009 -6.142162 O 1.559692 -0.668645 -4.612242 trans-MeSNO + Formaldehyde along S-N bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-682.212343 Hartree coordinated in ang: H -1.130022 2.163914 0.023260 N -2.215861 0.018836 0.015380 O -2.793604 -1.009101 0.012231 C -0.151074 1.681412 0.021780 S -0.444162 -0.079425 0.017563 H 0.407814 1.966965 -0.865338 H 0.408524 1.962318 0.909983 H 2.211951 -1.714667 0.003410 C 3.011350 -0.950680 0.007489 H 4.052431 -1.324308 0.004093 O 2.763640 0.219960 0.015273 trans-MeSNO + Formaldehyde along S-N bond DF-LCCSD(T)-F12/cc-pVDZ-f12,gas phase Electronic Energy=-681.766299 Hartree coordinated in ang: H -1.1137265000 2.1688374000 0.0235882000 N -2.2143490000 0.0228148000 0.0163100000 O -2.7829300000 -1.0281571000 0.0127644000 C -0.1363531000 1.6865163000 0.0213974000 S -0.4349747000 -0.0894699000 0.0150854000 H 0.4216964000 1.9689404000 -0.8660009000 H 0.4224747000 1.9624654000 0.9103392000 H 2.2126934000 -1.7301637000 0.0051863000 C 2.9932442000 -0.9533499000 0.0078417000 H 4.0397639000 -1.2954180000 0.0048659000 O 2.7134492000 0.2222116000 0.0137504000 trans-MeSNO + Formaldehyde along S-C bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-682.184661 Hartree coordinated in ang: H 3.001183 -0.023879 -0.047097 N 0.720221 0.628853 -0.061671 O -0.413355 0.948989 0.018245 C 3.035627 0.019254 -1.138114 S 1.407962 0.511412 -1.691271 H 3.778134 0.750001 -1.453369 H 3.288877 -0.961492 -1.536478 H -3.406185 1.952890 -3.033192 C -2.439258 1.654586 -2.582392 H -2.403911 1.590426 -1.479899 O -1.480315 1.413792 -3.257823 trans-MeSNO + Formaldehyde along S-C bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-682.210594 Hartree coordinated in ang: H 125.634571 -21.087119 0.320083 N 127.338098 -22.737021 0.403019 O 128.123371 -23.616836 0.455753 C 126.381453 -20.304066 0.174480 S 127.979199 -21.104946 0.162732 H 126.204763 -19.800465 -0.773510 H 126.324805 -19.586894 0.990559 H 130.664866 -24.035131 0.331161 C 131.473711 -23.297001 0.185716 H 132.508265 -23.691576 0.159626 O 131.245207 -22.129196 0.062292 trans-MeSNO + Formaldehyde along S-C bond DF-LCCSD(T)-F12/cc-pVDZ-f12,gas phase Electronic Energy=-681.763783 Hartree coordinated in ang: H 125.639125 -21.070091 0.366948 N 127.309910 -22.763673 0.402540 O 128.103495 -23.659043 0.423623 C 126.392783 -20.305208 0.178384 S 127.988154 -21.142749 0.128923 H 126.192851 -19.820085 -0.773132 H 126.380792 -19.573007 0.981240 H 130.638196 -23.989633 0.310031 C 131.469596 -23.279015 0.192855 H 132.491071 -23.693484 0.198902 O 131.272337 -22.094263 0.061597 cis-MeSNO + Acetate along S-N bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-796.156726 Hartree coordinated in ang: C -1.316542 1.464334 0.029097 S -1.123151 -0.308333 0.066225 N -2.738140 -0.843015 0.096379 O -3.629717 -0.024807 0.088312 H -1.878739 1.753480 -0.859042 H -0.294802 1.841980 0.009140 H -1.858613 1.792840 0.916031 C 2.436291 -1.426816 0.050311 C 2.526806 0.109054 0.015256 H 1.887458 -1.742325 0.941729 O 1.414873 0.705935 0.014929 O 3.656762 0.618843 -0.009134 H 3.427040 -1.882106 0.048970 H 1.867234 -1.781185 -0.813395 cis-MeSNO + Acetate along S-N bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-796.188222 Hartree coordinated in ang: C -1.315672 1.464750 0.029060 S -1.122593 -0.307235 0.066183 N -2.733383 -0.843159 0.096342 O -3.627055 -0.027203 0.088375 H -1.877581 1.753915 -0.858627 H -0.294351 1.841764 0.009109 H -1.857462 1.793279 0.915557 C 2.434852 -1.426746 0.050316 C 2.524919 0.109451 0.015284 H 1.886445 -1.742474 0.941234 O 1.413407 0.705423 0.014940 O 3.653847 0.619090 -0.009037 H 3.425176 -1.881687 0.048958 H 1.866211 -1.781288 -0.812885 cis-MeSNO + Acetate along S-N bond DF-LCCSD(T)-F12/cc-pVDZ-f12,gas phase Electronic Energy=-795.684068 Hartree coordinated in ang: C -1.3438889000 1.4590567000 0.0210565000 S -1.2198489000 -0.3319510000 -0.0379873000 N -2.8621725000 -0.7895678000 -0.1549003000 O -3.7068349000 0.0950585000 -0.1724692000 H -1.8271551000 1.8186636000 -0.8853382000 H -0.3118613000 1.7939318000 0.0950421000 H -1.9346955000 1.7534299000 0.8862303000 C 2.5084288000 -1.4498555000 0.1097944000 C 2.5547288000 0.0960847000 0.1449622000 H 1.9471400000 -1.8181702000 0.9705723000 O 1.4204797000 0.6597331000 0.1561945000 O 3.6779165000 0.6376121000 0.1569120000 H 3.5123039000 -1.8730979000 0.1158295000 H 1.9762496000 -1.7729679000 -0.7876178000 cis-MeSNO + Acetate along S-N bond PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-796.220246 Hartree coordinated in ang: C -1.117656 1.162427 0.309867 S -1.494422 -0.397945 -0.463555 N -3.199568 -0.460625 -0.386640 O -3.802300 0.482812 0.096594 H -1.509744 1.982309 -0.290846 H -0.030943 1.205098 0.338588 H -1.556156 1.191952 1.305903 C 2.552425 -1.269447 0.255849 C 2.328097 0.068701 -0.457397 H 1.802064 -1.378244 1.044523 O 1.302279 0.135213 -1.182078 O 3.153931 0.985549 -0.243960 H 3.542561 -1.331709 0.706736 H 2.406193 -2.098211 -0.438775 cis-MeSNO + Acetate along S-C bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-796.141522 Hartree coordinated in ang: C 2.853203 0.808497 -0.577192 S 1.099225 0.755571 -0.151847 N 1.104840 -0.806593 0.635037 O 2.159774 -1.368321 0.699111 H 3.479131 0.773370 0.316339 H 3.013564 1.751051 -1.102062 H 3.129706 -0.026180 -1.224011 C -1.946771 -0.980214 -0.963895 C -2.312697 0.168106 -0.005381 H -2.840793 -1.442816 -1.383337 O -3.518461 0.435150 0.130138 O -1.337084 0.735676 0.555635 H -1.353380 -1.727960 -0.431723 H -1.319937 -0.595847 -1.773982 cis-MeSNO + Acetate along S-C bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-796.172941 Hartree coordinated in ang: C 2.852109 0.808407 -0.576662 S 1.099128 0.753670 -0.150472 N 1.104223 -0.805644 0.634719 O 2.158562 -1.368429 0.698997 H 3.478570 0.773768 0.315908 H 3.010798 1.750822 -1.101107 H 3.129207 -0.025305 -1.223630 C -1.946468 -0.980602 -0.963950 C -2.310889 0.168707 -0.005521 H -2.840699 -1.443940 -1.380784 O -3.515253 0.438015 0.128667 O -1.335052 0.733919 0.555660 H -1.351410 -1.727235 -0.433255 H -1.322505 -0.596661 -1.775740 cis-MeSNO + Acetate along S-C bond DF-LCCSD(T)-F12/cc-pVDZ-f12,gas phase Electronic Energy=-795.670880 Hartree coordinated in ang: C -1.2641643000 1.3821584000 -0.4097928000 S -1.0183663000 -0.3883489000 -0.6852825000 N -1.8855467000 -0.9650515000 0.7360622000 O -2.3660069000 -0.1048402000 1.4382752000 H -2.3239264000 1.6352502000 -0.4072048000 H -0.7648541000 1.8899717000 -1.2349224000 H -0.8266808000 1.6969642000 0.5370590000 C 0.6743927000 -3.3772195000 0.7323809000 C 0.1013935000 -3.7805310000 -0.6485187000 H 1.3360530000 -4.1496335000 1.1237846000 O 0.5243796000 -4.8447076000 -1.1484390000 O -0.7415973000 -2.9741159000 -1.1332397000 H -0.1448503000 -3.1940177000 1.4304706000 H 1.2289137000 -2.4403803000 0.6319575000 cis-MeSNO + Acetate along C-S bond PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-796.210912 Hartree coordinated in ang: C 2.081846 1.308477 -0.466573 S 0.610138 0.841183 0.432605 N 0.851179 -0.886935 0.512192 O 1.834758 -1.311361 -0.009355 H 2.976262 1.033579 0.092159 H 2.043154 2.388297 -0.602198 H 2.101523 0.812258 -1.437214 C -1.837704 2.662430 1.417502 C -2.679458 1.584342 2.105654 H -2.397635 3.580653 1.260961 O -3.761607 1.949276 2.629016 O -2.200649 0.426663 2.104306 H -1.458347 2.292437 0.464886 H -0.966809 2.881742 2.040069 trans-MeSNO + Acetate along S-N bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-796.153924 Hartree coordinated in ang: C -1.147003 1.074328 -0.544776 C -0.939217 -0.398563 -0.155489 O -1.942979 -1.059933 0.147474 O 0.257977 -0.801984 -0.182074 S 2.355994 0.586666 -0.817076 N 3.922596 1.220388 -1.178029 O 3.949007 2.380619 -1.506880 C 2.925779 -1.061618 -0.420841 H 2.635113 -1.299379 0.598400 H 2.438665 -1.771516 -1.083136 H 4.009290 -1.065429 -0.546354 H -0.570354 1.719021 0.123758 H -2.201445 1.346944 -0.498142 H -0.766448 1.247703 -1.554831 trans-MeSNO + Acetate along S-N bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-796.185379 Hartree coordinated in ang: C -1.145667 1.075005 -0.545118 C -0.937830 -0.398175 -0.155761 O -1.940847 -1.058927 0.146940 O 0.258682 -0.801126 -0.182400 S 2.355869 0.585086 -0.816619 N 3.918354 1.220104 -1.177452 O 3.942483 2.380454 -1.506073 C 2.925908 -1.062366 -0.420642 H 2.635918 -1.300353 0.598168 H 2.439565 -1.772280 -1.082609 H 4.008862 -1.065920 -0.546158 H -0.569394 1.719558 0.122963 H -2.199546 1.347674 -0.498561 H -0.765377 1.248521 -1.554645 trans-MeSNO + Acetate along S-N bond DF-LCCSD(T)-F12/cc-pVDZ-f12,gas phase Electronic Energy=-795.683685 Hartree coordinated in ang: C -1.1890827000 1.0675158000 -0.5378991000 C -0.9598777000 -0.4105190000 -0.1497738000 O -1.9624663000 -1.0856411000 0.1530874000 O 0.2485634000 -0.7915650000 -0.1805338000 S 2.4196245000 0.6263269000 -0.8342625000 N 4.0092041000 1.2067770000 -1.1848615000 O 4.0551752000 2.3802965000 -1.5187053000 C 2.9288780000 -1.0515025000 -0.4239240000 H 2.6225173000 -1.2708319000 0.5929501000 H 2.4227804000 -1.7427953000 -1.0886852000 H 4.0113238000 -1.0933000000 -0.5406386000 H -0.6169450000 1.7147671000 0.1303015000 H -2.2460166000 1.3258257000 -0.4853124000 H -0.8167014000 1.2418919000 -1.5497382000 trans-MeSNO + Acetate along S-N bond PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-796.219271 Hartree coordinated in ang: C -1.157010 1.087373 -0.367882 C -1.030208 -0.438591 -0.364283 O -2.079503 -1.108314 -0.466503 O 0.138183 -0.894733 -0.264656 S 2.396246 0.540230 -0.975071 N 3.948582 1.173195 -1.387709 O 3.944655 2.260586 -1.900391 C 2.982384 -1.002432 -0.290081 H 2.685713 -1.069232 0.752947 H 2.533260 -1.826309 -0.836391 H 4.068083 -1.006045 -0.389923 H -0.619789 1.510986 0.483012 H -2.198823 1.405049 -0.341468 H -0.684791 1.485492 -1.269570 trans-MeSNO + Acetate along S-C bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-796.138339 Hartree coordinated in ang: H -3.467329 0.316628 0.545341 N -1.441046 1.199739 -0.071335 O -0.498424 1.818089 -0.377258 C -3.120160 -0.700210 0.337873 S -1.388332 -0.608113 -0.178979 H -3.212088 -1.302100 1.243261 H -3.739521 -1.139467 -0.446308 O 1.133865 -0.448140 -0.810350 C 1.912719 -0.182157 0.140052 C 3.409728 -0.381024 -0.174174 O 1.623458 0.232906 1.275821 H 3.562273 -1.297947 -0.747933 H 4.005816 -0.400268 0.739613 H 3.748924 0.453090 -0.796152 trans-MeSNO + Acetate along S-C bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-796.169743 Hartree coordinated in ang: H -3.466989 0.315573 0.543318 N -1.441142 1.199026 -0.076337 O -0.499620 1.817746 -0.384175 C -3.117409 -0.700490 0.339034 S -1.386567 -0.606247 -0.178076 H -3.207969 -1.299593 1.245762 H -3.735586 -1.143562 -0.443204 O 1.131415 -0.444351 -0.807720 C 1.911062 -0.180287 0.141466 C 3.407728 -0.382402 -0.173910 O 1.624133 0.235416 1.276470 H 3.557370 -1.293078 -0.757215 H 4.002697 -0.413726 0.739674 H 3.750761 0.457000 -0.785612 trans-MeSNO + Acetate along S-C bond DF-LCCSD(T)-F12/cc-pVDZ-f12,gas phase Electronic Energy=-795.667370 Hartree coordinated in ang: H -3.3906182000 0.2741267000 0.7649289000 N -1.4224371000 1.1911401000 -0.0321277000 O -0.5011586000 1.7948805000 -0.4469664000 C -3.1390915000 -0.7114407000 0.3666178000 S -1.4457276000 -0.6311419000 -0.2832572000 H -3.1949731000 -1.4446118000 1.1704839000 H -3.8540942000 -0.9767902000 -0.4120242000 O 1.1928835000 -0.4634528000 -0.9303495000 C 1.9127837000 -0.1471232000 0.0548351000 C 3.4313192000 -0.3856983000 -0.1326123000 O 1.5507639000 0.3512374000 1.1448791000 H 3.6053366000 -1.3300084000 -0.6508477000 H 3.9511350000 -0.3743564000 0.8256814000 H 3.8337617000 0.4142650000 -0.7597682000 trans-MeSNO + Acetate along S-C bond PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-796.212001 Hartree coordinated in ang: H -3.002512 0.359900 1.083918 N -1.320272 1.228880 -0.506440 O -0.437063 1.592795 -1.222187 C -3.109969 -0.514314 0.437623 S -1.954456 -0.334548 -0.920562 H -2.864876 -1.417774 0.994810 H -4.131381 -0.570129 0.066576 O 1.728715 -1.863617 -0.243879 C 2.033493 -0.818841 0.384287 C 3.289813 -0.071432 -0.116865 O 1.456122 -0.352426 1.389053 H 3.533028 -0.311004 -1.155143 H 4.148385 -0.372581 0.491851 H 3.160856 1.006118 -0.003571 cis-MeSNO + Quinuclidine along S-N bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-896.825384 Hartree coordinated in ang: C -3.297168 0.673798 0.476250 S -3.054504 -0.675591 -0.660983 N -1.318035 -0.689043 -0.904604 O -0.652508 0.113884 -0.336061 H -3.913645 1.441706 0.013918 H -3.777576 0.309762 1.381498 H -2.306289 1.075546 0.707555 N -6.082540 -0.659662 -0.445572 C -6.483094 0.197201 -1.554020 C -7.972316 -0.004541 -1.920832 C -8.557805 -1.037968 -0.960153 C -8.388813 -0.530416 0.470869 C -6.875965 -0.336193 0.732428 C -7.781783 -2.344839 -1.113137 C -6.293378 -2.055667 -0.808117 H -5.831224 -0.026031 -2.401766 H -6.289010 1.233333 -1.264080 H -8.077384 -0.352585 -2.951535 H -8.525548 0.934840 -1.842687 H -9.615099 -1.199275 -1.179347 H -8.818293 -1.247381 1.175110 H -8.932193 0.409205 0.599839 H -6.534064 -0.973514 1.551757 H -6.656108 0.696806 1.014504 H -7.904615 -2.735730 -2.126332 H -8.182331 -3.097941 -0.429652 H -5.661382 -2.273909 -1.671791 H -5.929980 -2.674406 0.015622 cis-MeSNO + Quinuclidine along S-N bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-896.862776 Hartree coordinated in ang: C -3.300205 0.668336 0.483013 S -3.055670 -0.669953 -0.665779 N -1.323709 -0.679850 -0.912087 O -0.656770 0.118371 -0.338420 H -3.918403 1.438656 0.028339 H -3.778978 0.295695 1.384966 H -2.310509 1.069918 0.717038 N -6.081009 -0.659392 -0.448437 C -6.482509 0.195548 -1.557834 C -7.972268 -0.005801 -1.922200 C -8.556964 -1.037431 -0.959371 C -8.385994 -0.527823 0.470514 C -6.872881 -0.333467 0.729719 C -7.781726 -2.344700 -1.111319 C -6.293004 -2.055779 -0.808194 H -5.832329 -0.029488 -2.405661 H -6.287290 1.231596 -1.270466 H -8.078947 -0.354880 -2.951762 H -8.524509 0.933533 -1.844714 H -9.614023 -1.198547 -1.176887 H -8.814449 -1.243196 1.176084 H -8.928756 0.411552 0.598870 H -6.530319 -0.968751 1.549621 H -6.652534 0.699474 1.009470 H -7.905644 -2.736784 -2.123284 H -8.181668 -3.096408 -0.426889 H -5.662183 -2.276044 -1.671506 H -5.929398 -2.672997 0.015857 cis-MeSNO + Quinuclidine along S-N bond PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-896.828686 Hartree coordinated in ang: C -3.372642 0.723797 0.457318 S -3.110969 -0.693010 -0.591368 N -1.389902 -0.762999 -0.764420 O -0.706767 0.052656 -0.219854 H -3.972831 1.461959 -0.069728 H -3.879624 0.414573 1.368249 H -2.387782 1.134836 0.691935 N -6.048922 -0.676480 -0.494250 C -6.475332 0.188546 -1.587784 C -7.980822 0.014828 -1.896798 C -8.541964 -1.030398 -0.934602 C -8.323366 -0.548128 0.498200 C -6.803808 -0.349478 0.709354 C -7.780646 -2.339460 -1.134430 C -6.284050 -2.069832 -0.854560 H -5.862673 -0.049673 -2.460453 H -6.250826 1.220782 -1.307110 H -8.131768 -0.309527 -2.929406 H -8.515649 0.960073 -1.774781 H -9.606787 -1.181378 -1.122181 H -8.722161 -1.281499 1.203479 H -8.865468 0.386193 0.664338 H -6.433598 -0.982129 1.519764 H -6.577717 0.685616 0.977323 H -7.927353 -2.704041 -2.154189 H -8.171577 -3.105152 -0.459686 H -5.670746 -2.296189 -1.729815 H -5.916900 -2.693098 -0.035865 cis-MeSNO + Quinuclidine along S-C bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-896.824222 Hartree coordinated in ang: C -3.231555 0.776336 0.877468 S -3.423973 -0.727064 -0.074682 N -1.791791 -0.855827 -0.735164 O -1.030567 -0.001041 -0.422296 H -4.191792 0.977446 1.351310 H -2.462283 0.652730 1.640014 H -2.957922 1.609397 0.229635 N -3.508227 -3.105872 -1.674296 C -4.877327 -3.563893 -1.494317 C -5.154884 -4.852038 -2.305109 C -3.869411 -5.233259 -3.038019 C -2.762091 -5.449357 -2.007583 C -2.581909 -4.131842 -1.216099 C -3.466954 -4.080582 -3.956347 C -3.265841 -2.820350 -3.081601 H -5.544348 -2.753208 -1.798133 H -5.037849 -3.726264 -0.425560 H -5.962190 -4.695321 -3.025304 H -5.466273 -5.668683 -1.648553 H -4.024567 -6.143375 -3.621091 H -1.834307 -5.732880 -2.511238 H -3.028913 -6.273904 -1.341234 H -1.570354 -3.735655 -1.324056 H -2.754565 -4.285531 -0.148135 H -4.241996 -3.915712 -4.709462 H -2.549105 -4.334861 -4.492788 H -3.945071 -2.018578 -3.381336 H -2.249984 -2.430300 -3.169783 cis-MeSNO + Quinuclidine along S-C bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-896.861564 Hartree coordinated in ang: C -3.231601 0.776100 0.878171 S -3.421085 -0.726024 -0.074963 N -1.792465 -0.854294 -0.734782 O -1.030499 0.000030 -0.422365 H -4.191910 0.974750 1.351565 H -2.462765 0.653378 1.640550 H -2.959409 1.610016 0.231720 N -3.507984 -3.105780 -1.674830 C -4.876989 -3.563519 -1.494766 C -5.154837 -4.851823 -2.305003 C -3.869647 -5.233479 -3.037845 C -2.762408 -5.449392 -2.007526 C -2.581994 -4.131751 -1.216503 C -3.467111 -4.081246 -3.956425 C -3.265607 -2.820908 -3.082096 H -5.543659 -2.753303 -1.798615 H -5.037647 -3.725354 -0.426512 H -5.961854 -4.695362 -3.024692 H -5.466233 -5.667722 -1.648494 H -4.024936 -6.143254 -3.620308 H -1.835165 -5.733119 -2.510792 H -3.029031 -6.273295 -1.341255 H -1.570809 -3.736145 -1.324409 H -2.754399 -4.285140 -0.149022 H -4.241719 -3.916461 -4.709159 H -2.549925 -4.335661 -4.492745 H -3.944160 -2.019415 -3.382087 H -2.250200 -2.431318 -3.170574 cis-MeSNO + Quinuclidine along S-C bond PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-896.826669 Hartree coordinated in ang: C -3.251981 0.777832 0.902631 S -3.400224 -0.715577 -0.070348 N -1.781879 -0.810198 -0.727535 O -1.027164 0.055221 -0.408550 H -4.220775 0.943183 1.372559 H -2.485021 0.661696 1.668373 H -3.000544 1.626464 0.266484 N -3.485217 -3.105764 -1.690777 C -4.859895 -3.545549 -1.500369 C -5.157011 -4.839476 -2.294399 C -3.882262 -5.241128 -3.034746 C -2.768980 -5.461639 -2.011891 C -2.570572 -4.141584 -1.229389 C -3.474466 -4.100777 -3.965775 C -3.247359 -2.837041 -3.102791 H -5.518459 -2.731186 -1.812751 H -5.018541 -3.694527 -0.429356 H -5.969167 -4.681641 -3.008717 H -5.469168 -5.645454 -1.625290 H -4.052535 -6.154040 -3.609049 H -1.847685 -5.755426 -2.521443 H -3.038558 -6.278906 -1.337906 H -1.553541 -3.760923 -1.343644 H -2.742638 -4.288157 -0.160279 H -4.256049 -3.930286 -4.710717 H -2.565423 -4.370687 -4.509397 H -3.915770 -2.027694 -3.406510 H -2.225164 -2.466224 -3.202173 trans-MeSNO + Quinuclidine along S-N bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-896.860971 Hartree coordinated in ang: C -3.299750 0.613175 0.448549 S -3.065892 -0.714755 -0.721807 N -1.310005 -0.554259 -0.825815 O -0.767302 -1.313089 -1.554673 H -3.923948 1.389279 0.012826 H -3.768627 0.233691 1.352647 H -2.310047 1.012034 0.676649 N -6.080904 -0.673183 -0.464124 C -6.484167 0.182862 -1.572064 C -7.979996 -0.002215 -1.919713 C -8.565954 -1.025273 -0.948556 C -8.374618 -0.514593 0.478311 C -6.856983 -0.335095 0.721066 C -7.806565 -2.341225 -1.105569 C -6.311894 -2.068339 -0.817413 H -5.845566 -0.052702 -2.425745 H -6.273678 1.217496 -1.290412 H -8.101762 -0.352024 -2.947342 H -8.520645 0.943508 -1.838153 H -9.626913 -1.175294 -1.154773 H -8.802728 -1.224219 1.189876 H -8.906390 0.430521 0.610528 H -6.512433 -0.971080 1.539598 H -6.623130 0.696489 0.994853 H -7.944513 -2.733615 -2.115593 H -8.208096 -3.087370 -0.415998 H -5.691482 -2.298335 -1.685645 H -5.947445 -2.686878 0.005246 trans-MeSNO + Quinuclidine along S-N bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-896.823621 Hartree coordinated in ang: C -3.296588 0.615403 0.445098 S -3.064840 -0.716892 -0.721933 N -1.305266 -0.555607 -0.826161 O -0.761638 -1.315957 -1.552618 H -3.920856 1.390951 0.007118 H -3.765241 0.238637 1.351105 H -2.305797 1.014270 0.671091 N -6.082392 -0.673287 -0.461730 C -6.484543 0.183667 -1.569586 C -7.980017 -0.001544 -1.919163 C -8.566904 -1.025585 -0.949350 C -8.377355 -0.515897 0.478282 C -6.859928 -0.336302 0.723037 C -7.806981 -2.341399 -1.106490 C -6.312578 -2.068376 -0.816445 H -5.844511 -0.051342 -2.423074 H -6.274580 1.218619 -1.286559 H -8.100557 -0.350925 -2.947707 H -8.521321 0.944462 -1.837365 H -9.628159 -1.175773 -1.157038 H -8.806390 -1.226610 1.189106 H -8.909738 0.429549 0.610521 H -6.516035 -0.973421 1.541697 H -6.626456 0.695632 0.997986 H -7.943816 -2.733207 -2.117527 H -8.209364 -3.088425 -0.417439 H -5.690883 -2.297424 -1.684711 H -5.948699 -2.687706 0.006609 trans-MeSNO + Quinuclidine along S-C bond PBE0/def2.QZVPPD-GD3BJ,gas phase Electronic Energy=-896.858977 Hartree coordinated in ang: C -2.255218 0.786786 0.263555 S -3.206919 -0.622350 -0.301973 N -4.478863 0.407489 -1.039509 O -5.378904 -0.119746 -1.576084 H -1.266969 0.783520 -0.192253 H -2.793941 1.687608 -0.038346 H -2.158133 0.766495 1.347305 N -4.642929 -3.062001 -1.272815 C -3.768253 -4.019861 -0.614859 C -4.060824 -5.467232 -1.076581 C -5.220557 -5.418964 -2.069899 C -4.813813 -4.546641 -3.255966 C -4.458939 -3.141016 -2.714846 C -6.428503 -4.782746 -1.384005 C -6.029403 -3.354956 -0.939389 H -3.907331 -3.913262 0.463313 H -2.735777 -3.735808 -0.831528 H -4.322120 -6.103328 -0.227577 H -3.182954 -5.912575 -1.550874 H -5.467394 -6.426321 -2.409696 H -5.633447 -4.492858 -3.976423 H -3.962180 -4.994131 -3.773923 H -5.081992 -2.371089 -3.172941 H -3.419378 -2.885656 -2.932167 H -6.732096 -5.389771 -0.527654 H -7.276611 -4.755110 -2.072195 H -6.148739 -3.230562 0.139048 H -6.652961 -2.599826 -1.420249 trans-MeSNO + Quinuclidine along S-C bond PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-896.821672 Hartree coordinated in ang: C -2.254723 0.786410 0.264965 S -3.205202 -0.624203 -0.301776 N -4.479276 0.408303 -1.039230 O -5.379254 -0.118294 -1.576835 H -1.266081 0.784581 -0.191306 H -2.795008 1.687099 -0.036513 H -2.157710 0.765338 1.349255 N -4.643162 -3.061640 -1.273930 C -3.768135 -4.018967 -0.615269 C -4.060321 -5.466706 -1.076411 C -5.220533 -5.419248 -2.069462 C -4.814399 -4.547447 -3.256336 C -4.459124 -3.141473 -2.716081 C -6.428544 -4.782888 -1.383456 C -6.029724 -3.354521 -0.940082 H -3.907641 -3.911754 0.463347 H -2.735252 -3.734495 -0.832205 H -4.321313 -6.102910 -0.226645 H -3.182015 -5.912069 -1.551222 H -5.467382 -6.427402 -2.408780 H -5.634986 -4.494004 -3.976623 H -3.962589 -4.995501 -3.774743 H -5.082351 -2.371252 -3.174796 H -3.418915 -2.886439 -2.933465 H -6.731563 -5.389717 -0.526018 H -7.277352 -4.756060 -2.071742 H -6.148937 -3.229112 0.138813 H -6.653658 -2.599543 -1.421982 O-coordinated BH3 + cis-MeSNO PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-594.355695 Hartree coordinated in ang: H -2.704057 -1.376729 -0.179673 S -0.631235 -0.299484 -0.282549 N -0.234764 1.301119 -0.155977 O -1.172942 2.074233 0.022768 C -2.407138 -0.331531 -0.101009 H -2.689306 0.069737 0.871528 H -2.872966 0.254647 -0.892123 B -0.896018 3.629785 0.157082 H 0.289735 3.795732 0.051037 H -1.585561 4.074185 -0.735591 H -1.379528 3.866636 1.243337 N-coordinated BH3 + cis-MeSNO PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-594.379053 Hartree coordinated in ang: S 0.819573 -0.570577 -0.613613 C 0.624376 1.143398 -0.172216 N 2.255485 -0.925351 0.251059 O 2.782764 -0.072858 0.898304 H 1.479999 1.725114 -0.512737 H -0.280309 1.479941 -0.679035 H 0.508351 1.249182 0.905646 B 2.728937 -2.398372 0.081218 H 2.760882 -2.836818 1.209269 H 3.846515 -2.305268 -0.374952 H 1.916417 -2.914051 -0.648574 O-coordinated BH3 + cis-MeSNO + acetate(N-S) PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-822.772613 Hartree coordinated in ang: C -1.412897 1.592421 -0.147210 S -1.103057 -0.160538 0.043022 N -2.632594 -0.753376 0.090587 O -3.587913 0.043834 -0.003741 H -1.982286 1.757704 -1.061379 H -0.427624 2.046397 -0.186742 H -1.998123 1.946204 0.701075 C 2.030455 -1.478964 0.227400 C 2.224630 0.032002 0.061093 H 1.449005 -1.684781 1.129822 O 1.154458 0.715257 -0.025251 O 3.375370 0.473023 0.023285 H 2.992365 -1.985778 0.290575 H 1.461138 -1.878877 -0.615644 B -5.054490 -0.511501 0.040711 H -5.004215 -1.712985 0.168581 H -5.535224 -0.139007 -1.013790 H -5.554890 0.072804 0.984097 O-coordinated BH3 + cis-MeSNO + acetate(N-S) PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-822.832530 Hartree coordinated in ang: C -1.457270 1.597071 0.300224 S -1.138787 -0.172603 0.292366 N -2.663051 -0.794396 0.152402 O -3.615673 -0.003515 0.056718 H -1.966108 1.890343 -0.631736 H -0.466665 2.063970 0.380410 H -2.094329 1.845439 1.164099 C 2.065628 -1.409626 -0.288900 C 2.281454 0.016018 0.230761 H 1.344559 -1.949920 0.349460 O 1.238384 0.722029 0.366418 O 3.445299 0.387334 0.471648 H 3.011042 -1.973736 -0.325321 H 1.629693 -1.375244 -1.303427 B -5.073264 -0.556052 -0.100508 H -5.687126 -0.018254 0.824944 H -5.024047 -1.780314 -0.038735 H -5.435628 -0.114702 -1.194333 N-coordinated BH3 + cis-MeSNO + acetate(N-S) PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-822.790802 Hartree coordinated in ang: C -1.484235 1.550471 -0.042090 S -1.236369 -0.213606 0.091611 N -2.898428 -0.633880 0.118114 O -3.776948 0.195826 0.053231 H -2.045647 1.775226 -0.948535 H -0.482605 1.967628 -0.071570 H -2.049017 1.908771 0.818141 C 1.711281 -1.749338 0.220838 C 2.023605 -0.256171 0.107637 H 1.110389 -1.942218 1.112899 O 1.012091 0.517134 0.044813 O 3.203942 0.099376 0.084738 H 2.631853 -2.329254 0.267336 H 1.114372 -2.075702 -0.634270 B -3.191664 -2.169499 0.232709 H -2.123856 -2.736564 0.278060 H -3.849008 -2.442124 -0.752288 H -3.854105 -2.292267 1.244028 N-coordinated BH3 + cis-MeSNO + acetate(N-S) PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-822.851044 Hartree coordinated in ang: C -1.508009 1.575115 -0.014244 S -1.272920 -0.188505 0.075683 N -2.907509 -0.638187 -0.045197 O -3.790211 0.177906 -0.159744 H -1.976077 1.840091 -0.961251 H -0.509404 1.992559 0.063767 H -2.141196 1.901829 0.809965 C 1.691527 -1.750867 0.395177 C 2.058316 -0.270106 0.358920 H 0.930106 -1.931277 1.156004 O 1.092632 0.543756 0.242851 O 3.258072 0.045369 0.434904 H 2.565551 -2.369347 0.594221 H 1.254076 -2.041297 -0.563424 B -3.177340 -2.184170 -0.010330 H -3.541327 -2.464032 -1.135263 H -4.076343 -2.327520 0.786967 H -2.142775 -2.733267 0.293763 O-coordinated BH3 + cis-MeSNO + acetate(C-S) PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-822.751236 Hartree coordinated in ang: C 2.847988 0.729912 -0.501128 S 1.094061 0.613818 -0.045451 N 1.096008 -0.901873 0.605472 O 2.198650 -1.474593 0.627329 H 3.490591 0.658141 0.377103 H 2.959259 1.709775 -0.967108 H 3.128362 -0.054988 -1.204513 C -1.875129 -1.092538 -0.887144 C -2.187435 0.112081 0.008707 H -2.791595 -1.522288 -1.290249 O -3.362322 0.488855 0.089296 O -1.190078 0.632001 0.597397 H -1.322345 -1.847323 -0.323799 H -1.232738 -0.777425 -1.715415 B 2.303208 -2.928590 1.223828 H 2.773486 -3.567949 0.301376 H 1.203555 -3.278834 1.573558 H 3.108766 -2.798893 2.126623 O-coordinated BH3 + cis-MeSNO + acetate(C-S) PBE0/def2.TZVPPD-GD3BJ,diethylether Electronic Energy=-822.820710 Hartree coordinated in ang: C 3.079923 0.785781 -0.332677 S 1.286364 0.743949 -0.135603 N 1.070770 -0.790180 0.445822 O 2.103809 -1.447700 0.628312 H 3.584382 0.704792 0.643810 H 3.305811 1.761335 -0.791678 H 3.422425 -0.029164 -0.991132 C -1.795761 -1.231103 -0.683515 C -2.221058 0.184754 -0.275265 H -2.632747 -1.834268 -1.074238 O -3.409206 0.521901 -0.460955 O -1.322686 0.915494 0.245718 H -1.343195 -1.718511 0.195641 H -1.002510 -1.180753 -1.450229 B 2.018162 -2.944202 1.090187 H 2.752070 -3.517932 0.282975 H 0.842176 -3.297105 1.034563 H 2.503561 -2.927799 2.224144 O-coordinated BH3 + cis-MeSNO + Quinuclidine (N-S) PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-923.423216 Hartree coordinated in ang: C -3.267368 0.750606 0.468165 S -3.185225 -0.715758 -0.549148 N -1.570218 -0.868240 -0.857281 O -0.828240 -0.012478 -0.371603 B 0.730277 -0.090014 -0.628677 H 0.939177 -1.057878 -1.312763 H 0.952050 0.984704 -1.145772 H 1.168621 -0.132677 0.501550 H -4.316458 0.873519 0.721486 H -2.663027 0.611285 1.363509 H -2.896476 1.610148 -0.088640 N -6.064952 -0.659055 -0.429026 C -6.457305 0.203895 -1.539332 C -7.952063 0.031142 -1.893803 C -8.534917 -1.039206 -0.973418 C -8.379877 -0.580245 0.474940 C -6.875235 -0.344188 0.743291 C -7.747648 -2.333589 -1.165796 C -6.271789 -2.055549 -0.801336 H -5.817665 -0.039360 -2.390957 H -6.237415 1.237024 -1.257574 H -8.072476 -0.266534 -2.938037 H -8.494936 0.970645 -1.764515 H -9.589111 -1.201295 -1.205180 H -8.781443 -1.338290 1.151690 H -8.953829 0.334301 0.642208 H -6.520469 -0.960120 1.572984 H -6.688324 0.699251 1.012470 H -7.836641 -2.673562 -2.200389 H -8.162754 -3.122212 -0.533743 H -5.607903 -2.280517 -1.639188 H -5.947007 -2.675082 0.037722 N-coordinated BH3 + cis-MeSNO + Quinuclidine (N-S) PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-923.446585 Hartree coordinated in ang: C -3.242742 1.224363 -0.246177 S -3.178266 -0.517716 -0.618455 N -1.489312 -0.749811 -0.447878 O -0.772637 0.163774 -0.154757 B -1.035999 -2.219067 -0.703356 H -4.288529 1.503014 -0.346476 H -2.891341 1.409874 0.767951 H -2.628672 1.783457 -0.950815 N -5.984863 -0.454314 -0.797621 C -6.783027 0.598966 -1.414874 C -8.273969 0.198680 -1.509539 C -8.436368 -1.174448 -0.860405 C -7.947701 -1.096273 0.584486 C -6.455817 -0.691976 0.563213 C -7.571713 -2.180912 -1.616645 C -6.109832 -1.681882 -1.578732 H -6.364827 0.803300 -2.403265 H -6.662096 1.507466 -0.818036 H -8.600690 0.159338 -2.551525 H -8.907099 0.931105 -1.002929 H -9.483604 -1.481088 -0.887541 H -8.081865 -2.061509 1.078295 H -8.542229 -0.367029 1.140482 H -5.826758 -1.471106 0.999385 H -6.287074 0.219299 1.143078 H -7.923091 -2.278271 -2.646609 H -7.658967 -3.167428 -1.155012 H -5.733864 -1.475367 -2.583174 H -5.445103 -2.428547 -1.139028 H -0.225057 -2.141561 -1.599210 H -2.041028 -2.831826 -0.980014 H -0.506530 -2.559812 0.331591 O-coordinated BH3 + cis-MeSNO + Quinuclidine (C-S) PBE0/def2.TZVPPD-GD3BJ,gas phase Electronic Energy=-923.422226 Hartree coordinated in ang: C -3.189307 0.721554 0.846526 S -3.384993 -0.778673 -0.116930 N -1.881381 -0.945347 -0.789016 O -1.059883 -0.076573 -0.493738 B 0.399787 -0.175950 -1.104755 H 0.430690 -1.162588 -1.796567 H 0.503028 0.881258 -1.688474 H 1.090343 -0.207449 -0.109214 H -4.151225 0.900063 1.326327 H -2.411740 0.593387 1.599097 H -2.930397 1.559567 0.199915 N -3.543071 -3.081348 -1.655874 C -4.907047 -3.564525 -1.495943 C -5.150308 -4.853812 -2.314660 C -3.847158 -5.212780 -3.026750 C -2.753417 -5.412090 -1.979165 C -2.602172 -4.092848 -1.186667 C -3.448457 -4.053303 -3.937524 C -3.283762 -2.789800 -3.061718 H -5.585021 -2.765445 -1.807335 H -5.079057 -3.735605 -0.429989 H -5.947915 -4.706476 -3.047195 H -5.460338 -5.676136 -1.664988 H -3.978542 -6.124564 -3.612684 H -1.813663 -5.681852 -2.466900 H -3.018685 -6.239170 -1.315647 H -1.597347 -3.678871 -1.286125 H -2.783666 -4.250028 -0.120426 H -4.212049 -3.901016 -4.704545 H -2.516562 -4.290284 -4.456442 H -3.974629 -2.001850 -3.372154 H -2.274226 -2.381646 -3.133230 N,O-coordinated Arg+ + cis-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy=-1041.230503 Hartree coordinated in ang: H 1.026164 3.322299 -0.990199 S -0.884498 2.311454 0.006283 N -1.838572 3.412289 -0.782540 O -1.384045 4.479551 -1.179831 C 0.682860 3.163105 0.031392 H 0.562343 4.124694 0.528781 H 1.351678 2.507798 0.579725 C -1.114312 -1.059049 0.802524 H -1.360662 -2.079556 1.091022 H -0.920147 -1.015210 -0.270932 H -1.977612 -0.417607 0.998724 C 0.092253 -0.536188 1.581225 O 0.546840 -1.237640 2.500003 C -6.220287 6.404544 -3.296321 N -5.975585 5.138988 -2.643987 N -3.743249 5.572424 -2.283323 N -4.638665 3.580429 -1.594002 H -6.031323 7.245082 -2.624495 H -7.264836 6.438470 -3.592263 H -5.610516 6.511462 -4.196007 O 0.534784 0.595233 1.225411 C -4.787663 4.765220 -2.174382 H -6.749285 4.513243 -2.509088 H -5.403304 2.932799 -1.544527 H -3.724014 3.304318 -1.231006 H -2.826970 5.285680 -1.926052 H -3.845866 6.485547 -2.684794 O-coordinated His+ + cis-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1022.750444 Hartree coordinated in ang: H -0.812803 3.368827 -0.540781 S -2.347298 1.564216 -0.736383 N -3.424714 2.619086 -1.392235 O -3.034193 3.670173 -1.908227 C -0.787767 2.384975 -1.007589 H -0.050183 1.738785 -0.542902 H -0.613133 2.491026 -2.077630 C -2.043989 -2.089491 -0.075385 H -2.513354 -2.918052 0.452508 H -1.323273 -2.476638 -0.798520 H -2.803352 -1.545461 -0.643752 C -1.348407 -1.126379 0.884241 O -1.428049 -1.348207 2.104743 O -0.745586 -0.156056 0.340227 C -6.025988 5.577968 -3.129453 C -7.375889 5.444587 -3.103518 N -7.632114 4.276183 -2.433685 C -6.486064 3.714820 -2.063474 N -5.502948 4.493101 -2.478605 H -8.159765 6.067158 -3.495266 H -8.544571 3.892050 -2.247169 H -6.372496 2.791508 -1.522794 H -4.485756 4.282811 -2.318212 H -5.405159 6.347281 -3.552159 O-coordinated Lys+ + cis-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -892.478154 Hartree coordinated in ang: H -0.384548 4.692451 0.441520 S -1.298361 2.537620 0.022423 N -2.632546 3.292208 -0.570944 O -2.564394 4.456248 -0.986751 C -0.059368 3.814878 -0.115903 H 0.843701 3.380787 0.300565 H 0.073702 4.078777 -1.164548 C -0.503165 -0.738510 0.739017 H -0.406416 -1.790464 1.001021 H -0.707263 -0.646462 -0.330016 H -1.361551 -0.314890 1.266014 C 0.760463 0.041521 1.098247 O 1.690758 -0.567953 1.650510 O 0.757791 1.272294 0.799515 C -5.267135 3.649948 -2.858682 N -5.099627 4.615166 -1.748937 H -4.935381 2.673885 -2.516710 H -6.311456 3.610913 -3.156218 H -4.076712 4.663449 -1.446916 H -5.649624 4.341962 -0.938336 H -4.652197 3.973485 -3.693843 H -5.400552 5.547849 -2.019839 O-coordinated Asp0/Glu0 + cis-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1025.176013 Hartree coordinated in ang: H 2.905001 -2.595555 3.339352 H -6.319982 -0.604279 0.563988 C 3.707933 -2.917991 2.672282 H 3.236202 -3.444748 1.839620 C 4.466804 -1.696231 2.150279 H 2.558599 0.672727 0.522085 O 3.782778 -0.858208 1.503174 O 5.685988 -1.617090 2.398962 C -5.962126 -0.408516 -0.447983 O -3.742508 -0.862966 0.162147 C -4.533781 0.041685 -0.399706 S 1.077757 -1.014198 1.080834 N -0.568298 -1.108787 0.840015 O -4.137600 1.104354 -0.820517 O -1.146435 -0.174193 0.304764 H -6.578394 0.351772 -0.919152 H -2.806662 -0.534686 0.178239 C 1.482495 0.583440 0.400635 H 4.368142 -3.600291 3.205462 H 1.190948 0.617728 -0.648473 H -6.034497 -1.345032 -1.002943 H 0.952807 1.360145 0.951215 N-coordinated Asp0/Glu0 + cis-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1025.174519 Hartree coordinated in ang: O -1.202369 2.538352 -0.571839 N -0.929101 1.356562 -0.527652 S 0.664084 0.858159 -0.305659 C 1.482026 2.432841 -0.205533 H 1.074621 3.007384 0.624299 H 1.349411 2.983937 -1.135000 H 2.515324 2.167468 -0.045595 O -3.406982 -0.568380 1.177091 H -2.187274 0.132992 -0.748861 O -2.893996 -0.525682 -1.012430 C -3.586721 -0.952007 0.041487 C -4.620747 -1.970069 -0.336098 H -4.131535 -2.833921 -0.788613 H -5.181468 -2.279391 0.544322 H -5.297532 -1.553756 -1.083398 H 1.986658 -2.133214 -0.459367 C 3.674959 -0.969981 0.226627 C 2.561902 -1.985280 0.463060 O 3.287291 0.168652 -0.061608 O 4.867083 -1.347587 0.331701 H 1.853701 -1.613761 1.211867 H 2.978468 -2.938680 0.787836 O,N-coordinated Arg+ + cis-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1038.820165 Hartree coordinated in ang: C 1.463596 -2.510570 0.131990 S 0.927611 -0.812009 0.057044 N -0.737019 -0.902793 0.073074 O -1.322594 -1.966335 0.122745 H 2.082294 -2.638017 1.016951 H 2.043023 -2.732012 -0.760940 H 0.574005 -3.138037 0.184664 C -6.559814 0.213468 -0.099457 N -5.298599 0.918286 -0.055984 C -4.117133 0.313118 0.002300 N -4.047475 -1.010013 0.024186 N -2.997520 1.027510 0.042206 H -6.626738 -0.426453 -0.981935 H -6.711726 -0.386005 0.800780 H -5.312806 1.922727 -0.065027 H -3.145111 -1.479219 0.071844 H -4.882261 -1.565916 0.013770 H -2.093298 0.561909 0.054483 H -3.025391 2.029271 -0.005141 H -7.357826 0.947993 -0.154638 H 3.348258 1.655269 -0.193129 C 4.089865 0.873701 -0.147743 H 6.099039 1.848264 -0.288225 C 5.448623 0.995639 -0.196915 N 3.739766 -0.445424 -0.025090 N 5.927669 -0.281501 -0.101448 C 4.869431 -1.112789 -0.000443 H 6.895829 -0.553210 -0.105987 H 4.974911 -2.182663 0.088051 O-coordinated His+ + cis-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1020.340948 Hartree coordinated in ang: C -1.153172 1.925248 -0.020226 S -0.855820 0.169207 -0.053468 N 0.797513 0.054176 -0.013310 O 1.463220 1.079736 0.021400 H -2.235247 2.025876 -0.000363 H -0.703739 2.355941 0.873675 H -0.730446 2.389691 -0.910095 C -4.211653 -1.050297 0.639453 C -5.551553 -1.275111 0.505696 N -6.008242 -0.260584 -0.288962 C -4.955010 0.523997 -0.601249 N -3.849558 0.074839 -0.054934 H -3.491683 -1.631933 1.192874 H -6.202038 -2.040740 0.891750 H -6.958194 -0.123792 -0.588784 H -5.046704 1.400083 -1.223835 C 6.192407 -0.110604 0.146136 C 4.271354 -1.164030 -0.110292 C 5.193971 0.805657 0.202451 N 4.016988 0.124024 0.040294 N 5.587726 -1.325281 -0.049007 H 3.063458 0.541264 0.035486 H 6.061288 -2.210850 -0.134068 H 7.259120 -0.004952 0.226642 H 3.543366 -1.943029 -0.255358 H 5.224777 1.871243 0.342028 N-coordinated His+ + cis-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1020.319262 Hartree coordinated in ang: C -1.343346 2.343593 -0.027755 S -0.525641 0.762785 -0.040919 N 1.108110 1.196852 -0.017044 O 1.414186 2.360328 -0.000928 H -2.405259 2.107232 -0.006001 H -1.049132 2.903490 0.859030 H -1.084962 2.904141 -0.925255 C -3.955850 -0.966705 1.009573 C -5.168263 -1.535503 0.744387 N -5.524577 -1.061484 -0.486845 C -4.539474 -0.242672 -0.912233 N -3.571327 -0.160903 -0.030536 H -3.343231 -1.091638 1.888359 H -5.791348 -2.212483 1.303038 H -6.369808 -1.280269 -0.985696 H -4.577271 0.264210 -1.863848 C 5.682233 -0.665093 0.149300 C 3.747744 -1.642751 -0.256396 C 4.706253 0.271170 0.244523 N 3.519590 -0.364074 -0.011323 N 5.055902 -1.843418 -0.163111 H 2.585840 0.085272 -0.015435 H 5.511559 -2.731681 -0.303310 H 6.747806 -0.594435 0.273207 H 3.008298 -2.388782 -0.490448 H 4.757418 1.321640 0.468711 O-coordinated Lys+ + cis-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -890.067737 Hartree coordinated in ang: C 0.181056 -2.387291 0.160583 S 0.341835 -0.649655 -0.196113 N 1.975780 -0.424595 -0.312478 O 2.722502 -1.384252 -0.158113 N 5.224400 -0.342671 -0.464617 H 4.275672 -0.790342 -0.370465 H 5.279757 0.086556 -1.385412 H 5.923517 -1.081468 -0.431958 H 0.573738 -2.973539 -0.669105 H -0.886159 -2.550075 0.286401 H 0.724008 -2.624981 1.074421 C 5.448224 0.656096 0.607199 H 6.434891 1.095228 0.491768 H 4.684004 1.423706 0.528636 H 5.371508 0.155138 1.567912 H -2.257746 1.157724 0.984182 C -2.987619 0.482609 0.566378 H -4.995553 1.440274 0.806142 C -4.340671 0.646924 0.489737 N -2.625474 -0.718820 0.014250 N -4.805179 -0.482897 -0.124189 C -3.743911 -1.273007 -0.391315 H -5.765586 -0.688299 -0.339685 H -3.839994 -2.230765 -0.878050 N,O-coordinated Arg+ + trans-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1041.226949 Hartree coordinated in ang: S 0.494190 -1.276690 -0.381930 N 2.184050 -1.434010 -0.368040 O 2.627130 -2.509400 -0.679990 C 0.387680 0.431210 0.129900 H -0.251350 0.963750 -0.571280 H 1.392070 0.853170 0.103810 H -0.023400 0.491970 1.134940 C 7.472510 0.821910 0.534560 N 7.074800 -0.465380 0.010170 C 5.813880 -0.859320 -0.116070 N 4.826670 -0.054300 0.256980 N 5.530780 -2.056220 -0.616160 H 7.065670 1.637580 -0.066560 H 8.556020 0.882950 0.494070 H 7.794510 -1.104600 -0.276260 H 5.021480 0.854130 0.634980 H 3.859100 -0.328450 0.132490 H 6.263020 -2.682660 -0.897310 H 4.568440 -2.367870 -0.687610 H 7.164580 0.940650 1.575470 C -3.030350 -3.765740 -1.109300 C -3.238320 -2.278690 -0.963500 O -4.437390 -1.880380 -1.026570 O -2.191400 -1.589090 -0.793760 H -3.976370 -4.246380 -1.246930 H -2.560850 -4.148400 -0.227230 H -2.406330 -3.957170 -1.957150 O-coordinated His+ + trans-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1022.747078 Hartree coordinated in ang: S 0.137529 -1.384137 -0.399032 N 1.801555 -1.488781 -0.467522 O 2.237253 -2.613103 -0.732666 C 5.593863 -1.551563 0.082689 C 6.893436 -1.648844 -0.295481 N 6.912503 -2.479644 -1.385540 C 5.674469 -2.874890 -1.663755 N 4.862989 -2.321121 -0.782351 H 5.135857 -1.002757 0.885846 H 7.786738 -1.207121 0.107557 H 7.732038 -2.754843 -1.902610 H 5.387664 -3.531039 -2.467048 C 0.070156 0.359508 -0.007222 H -0.510199 0.862732 -0.774587 H 1.092622 0.730249 0.027876 H -0.429907 0.481165 0.949132 H 3.812621 -2.460428 -0.760080 C -2.711468 -3.251373 0.023256 C -3.155198 -1.852422 -0.398337 O -4.314345 -1.704920 -0.818420 O -2.289048 -0.933703 -0.289393 H -3.545854 -3.950557 0.013593 H -2.263977 -3.223185 1.018541 H -1.940177 -3.610832 -0.662930 N-coordinated His+ + trans-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1022.746053 Hartree coordinated in ang: S 0.490535 -1.226709 -0.118302 N 2.178627 -1.355194 -0.166628 O 2.639398 -2.463048 -0.358286 C 5.081098 1.198789 0.058823 C 6.433707 1.127461 -0.016553 N 6.737073 -0.194920 -0.216125 C 5.616459 -0.907038 -0.261864 N 4.604192 -0.074957 -0.096523 H 4.429189 2.040965 0.208002 H 7.190072 1.887915 0.053309 H 7.664066 -0.577034 -0.315228 H 5.539680 -1.970449 -0.407135 C 0.445047 0.535697 0.193530 H -0.033670 1.032991 -0.644653 H 1.466874 0.886592 0.326217 H -0.142672 0.709372 1.089358 H 3.597954 -0.374940 -0.088363 C -2.353399 -3.050365 -0.227586 C -2.809388 -1.594207 -0.265927 O -4.014435 -1.359828 -0.450249 O -1.908411 -0.715877 -0.108136 H -3.201757 -3.729172 -0.291097 H -1.793600 -3.248065 0.688757 H -1.676028 -3.245820 -1.062551 O-coordinated Lys+ + trans-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -892.475287 Hartree coordinated in ang: S 0.005080 -1.083820 -0.081540 N 1.570090 -1.492750 -0.545760 O 1.729200 -2.636770 -0.857420 C 0.295420 0.642990 0.262890 H -0.344760 1.247180 -0.376350 H 1.344390 0.845900 0.046890 H 0.079400 0.842210 1.310170 C 5.047530 -3.983380 -0.758700 N 4.278900 -3.218670 -1.770740 H 5.164120 -3.364240 0.125950 H 4.492400 -4.883600 -0.511610 H 4.758770 -2.359050 -2.028800 H 3.332080 -2.964740 -1.408170 H 6.020250 -4.241820 -1.165990 H 4.148680 -3.758660 -2.623640 C -4.419100 -2.185680 1.143830 C -4.062860 -0.742320 1.399970 O -5.015200 0.003910 1.769560 O -2.849900 -0.432590 1.217780 H -5.462750 -2.333520 1.327760 H -3.849460 -2.814720 1.795550 H -4.197740 -2.432560 0.126500 N-coordinated Lys+ + trans-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -892.473536 Hartree coordinated in ang: S 0.223089 -1.079005 -0.718140 N 1.907446 -0.944607 -0.852277 O 2.469384 -1.766638 -1.548092 C 0.005028 0.332716 0.361840 H -0.670133 1.034713 -0.117783 H 0.977232 0.789534 0.535559 H -0.440552 -0.004574 1.292601 C 4.418112 0.043744 1.455947 N 4.161621 0.357562 0.032655 H 5.413621 0.379772 1.731423 H 3.672156 0.548786 2.063402 H 4.841782 -0.093217 -0.574969 H 4.209431 1.357738 -0.144581 H 4.335173 -1.030920 1.591855 H 3.198427 0.005724 -0.257395 C -2.466604 -2.709403 -1.968844 C -2.990012 -1.869958 -0.807380 O -4.176439 -2.001486 -0.469951 O -2.159703 -1.080219 -0.261296 H -3.247050 -3.351838 -2.372295 H -1.627803 -3.325443 -1.636881 H -2.088414 -2.056997 -2.758986 O-coordinated Asp0/Glu0 + trans-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1025.172999 Hartree coordinated in ang: H -3.439616 -0.635231 -1.963797 H 6.084716 1.112468 -0.194049 C -3.887286 -1.253942 -1.182469 H -3.091199 -1.886444 -0.784099 C -4.450930 -0.364916 -0.072872 H -0.260464 2.040488 1.490529 O -3.631570 0.413759 0.487648 O -5.663427 -0.469562 0.197244 C 5.951710 0.029585 -0.194430 O 3.775169 0.217059 -1.049706 C 4.495309 -0.299128 -0.061866 S -1.055847 0.398017 0.002718 N 0.622056 0.525435 -0.130149 O 4.022682 -0.955432 0.836834 O 1.134049 -0.235758 -0.934518 H 6.511486 -0.413097 0.624855 H 2.816244 -0.005790 -0.934214 C -1.254942 1.673891 1.239325 H -4.663179 -1.882115 -1.616840 H -1.873653 2.468282 0.833264 H 6.328344 -0.342135 -1.148485 H -1.751067 1.247360 2.106303 N-coordinated Asp0/Glu0 + trans-CH3SNO + Asp-/Glu- (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1025.173767 Hartree coordinated in ang: O -0.729996 2.289220 1.009083 N -0.766107 1.178299 0.536449 S 0.730355 0.390417 0.348369 C 0.090333 -1.132942 -0.340904 H 0.059683 -1.071662 -1.426613 H -0.899656 -1.319851 0.072459 H 0.790304 -1.908961 -0.047155 O -3.212674 -1.421191 0.832140 H -2.421413 0.635674 0.066031 O -3.362993 0.534813 -0.235262 C -3.852985 -0.624604 0.183578 C -5.275301 -0.825896 -0.239330 H -5.345537 -0.778510 -1.327023 H -5.638816 -1.785914 0.115569 H -5.894249 -0.021192 0.160323 H 3.756261 1.262871 1.003774 C 4.101259 -0.510627 -0.179389 C 4.204524 0.999110 0.043154 O 2.936037 -0.992920 -0.185381 O 5.160113 -1.149625 -0.336562 H 3.637100 1.527095 -0.726227 H 5.240496 1.334037 0.024049 N,O-coordinated Arg+ + trans-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1038.817496 Hartree coordinated in ang: C 3.677006 0.691351 0.691187 S 3.370338 -0.858765 -0.143063 N 1.692709 -0.739073 -0.237448 O 1.124764 -1.667065 -0.777553 H 4.319285 1.305994 0.066136 H 4.169037 0.490410 1.638964 H 2.718944 1.182710 0.853436 C -4.227942 0.098732 -0.154774 N -3.001865 0.744810 0.257129 C -1.790611 0.242192 0.046377 N -1.644584 -0.909170 -0.590720 N -0.713459 0.894476 0.473581 H -4.268843 -0.023770 -1.239049 H -4.346359 -0.873055 0.329029 H -3.063633 1.628120 0.730828 H -0.714972 -1.298228 -0.738193 H -2.442695 -1.405795 -0.940289 H 0.215488 0.511452 0.320611 H -0.805374 1.752292 0.985928 H -5.060166 0.729577 0.144577 H 7.098051 0.785798 1.028215 C 7.234818 -0.189027 0.587915 H 9.427250 -0.633064 0.626195 C 8.402271 -0.871199 0.400127 N 6.178191 -0.929074 0.123477 N 8.039048 -2.049430 -0.191164 C 6.698134 -2.041765 -0.338071 H 8.660338 -2.790640 -0.466506 H 6.153592 -2.860524 -0.781463 O-coordinated His+ + trans-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1020.338506 Hartree coordinated in ang: S 0.375910 -1.015950 -0.209490 N 2.066780 -1.013670 -0.313360 O 2.573720 -2.061880 -0.640970 C 6.251770 -1.114120 -0.507450 C 7.483880 -1.634220 -0.732370 N 7.285480 -2.921390 -1.160420 C 5.985880 -3.185410 -1.197870 N 5.345630 -2.097680 -0.804900 H 5.949600 -0.140400 -0.166200 H 8.465050 -1.207800 -0.626950 H 8.009500 -3.576550 -1.410690 H 5.535990 -4.116270 -1.496350 C 0.156850 0.685910 0.282910 H -0.442650 1.202260 -0.463550 H 1.148180 1.134740 0.347510 H -0.335980 0.720330 1.251950 H 4.318530 -2.022400 -0.734510 C -3.004410 -2.140300 1.112210 C -3.622440 -3.312970 0.781580 N -3.803850 -3.251160 -0.572130 C -3.301260 -2.071390 -0.999230 N -2.807840 -1.371930 -0.005810 H -2.691430 -1.809370 2.089690 H -3.939560 -4.158840 1.366980 H -4.234780 -3.954910 -1.146060 H -3.319890 -1.775230 -2.036360 N-coordinated His+ + trans-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -1020.336835 Hartree coordinated in ang: S 0.287060 -1.302522 -0.726844 N 1.961469 -1.304937 -1.007875 O 2.356831 -1.957311 -1.941885 C 5.196318 0.331251 0.634401 C 6.517833 0.271432 0.335876 N 6.627833 -0.540763 -0.763379 C 5.425074 -0.965188 -1.129027 N 4.546678 -0.443715 -0.289434 H 4.676247 0.854122 1.416438 H 7.372042 0.728024 0.802107 H 7.487625 -0.784233 -1.229868 H 5.197011 -1.614842 -1.955910 C 0.296984 -0.228376 0.701297 H -0.299313 0.654442 0.487295 H 1.331487 0.049484 0.899658 H -0.123094 -0.760653 1.550381 H 3.529079 -0.614999 -0.348895 C -3.331457 -0.596643 0.810345 C -4.618132 -0.961223 0.536249 N -4.535367 -1.774710 -0.559819 C -3.234449 -1.872879 -0.903835 N -2.476858 -1.171329 -0.094564 H -2.976432 0.042595 1.602865 H -5.556412 -0.723312 1.006747 H -5.306395 -2.220591 -1.026637 H -2.893424 -2.460393 -1.741668 O-coordinated Lys+ + trans-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -890.065386 Hartree coordinated in ang: C -2.808178 0.898659 0.619326 S -2.051629 -0.592646 -0.008285 N -0.508208 0.019244 -0.220476 O 0.308652 -0.776084 -0.666577 N 2.735795 0.438776 -0.765286 H 1.780495 -0.007947 -0.771055 H 2.615582 1.448054 -0.719968 H 3.185130 0.228352 -1.653771 H -3.179582 0.710418 1.623022 H -3.633321 1.173985 -0.032311 H -2.044807 1.675045 0.625835 C 3.540384 -0.061356 0.374074 H 4.523162 0.400411 0.353679 H 3.027286 0.189491 1.297516 H 3.632078 -1.139943 0.283897 H -6.046542 0.003465 1.236743 C -5.891132 -1.031253 0.976070 H -7.826881 -2.099435 1.316488 C -6.791915 -2.055815 1.024595 N -4.679956 -1.491071 0.527442 N -6.106236 -3.158198 0.594967 C -4.845234 -2.773970 0.307924 H -6.475240 -4.089597 0.508329 H -4.093172 -3.457716 -0.053136 N-coordinated Lys+ + trans-CH3SNO + His0 (N-S) PBE0/def2.TZVPPD-GD3BJ , diethylether Electronic Energy= -890.062823 Hartree coordinated in ang: C -1.938548 -1.000626 0.950068 S -2.026598 0.167710 -0.399510 N -0.379218 0.568129 -0.454788 O -0.042353 1.379432 -1.281984 N 2.260997 0.171556 0.422787 H 2.480086 -0.143157 1.365463 H 2.597584 1.127767 0.332991 H 1.219877 0.195548 0.313655 H -2.582216 -0.658172 1.755734 H -0.903419 -1.048330 1.285344 H -2.271561 -1.974306 0.601154 C 2.868501 -0.708543 -0.604013 H 2.597383 -0.328051 -1.584375 H 3.947684 -0.707637 -0.484439 H 2.477474 -1.713414 -0.473754 H -5.097903 -2.138802 1.292922 C -5.502471 -1.488771 0.533560 H -7.703561 -1.874831 0.433071 C -6.800301 -1.377022 0.125476 N -4.710824 -0.623497 -0.176515 N -6.788669 -0.421934 -0.852997 C -5.516791 0.002199 -1.001399 H -7.585882 -0.093558 -1.370424 H -5.231444 0.759662 -1.714338