19
BH3IMe
B       0.350700    0.677100    0.039300
H       1.442100    0.747800   -0.481400
H      -0.322900    1.663500   -0.197700
H       0.450700    0.540800    1.248000
C      -0.434100   -0.603700   -0.524900
C      -0.973300   -2.521900   -1.561200
C      -2.078000   -2.085800   -0.912900
H      -3.067800   -2.502000   -0.841300
N       0.023500   -1.598500   -1.310900
N      -1.724500   -0.910300   -0.282300
C       1.388800   -1.696400   -1.816400
H       1.616000   -0.836100   -2.442800
H       2.089900   -1.731300   -0.984700
H       1.468600   -2.609600   -2.401800
C      -2.612400   -0.082000    0.522000
H      -2.090300    0.223100    1.426900
H      -2.907100    0.804800   -0.038700
H      -3.493000   -0.665800    0.781200
H      -0.806500   -3.395200   -2.167200
11
Butenal
C      -1.668400   -0.078400   -0.034200
H      -2.739400   -0.086900   -0.305700
O      -1.146000    0.947700    0.337000
C      -0.970100   -1.374300   -0.161000
H      -1.553700   -2.225300   -0.498000
C       0.328200   -1.488300    0.128700
H       0.847000   -0.590700    0.459900
C       1.125100   -2.744400    0.033100
H       1.954000   -2.611600   -0.667900
H       1.571300   -2.983100    1.002400
H       0.515300   -3.586500   -0.294400
19
MeCrotamide
C       0.523700    1.081500   -0.619600
O       0.729300    1.816700   -1.581000
N       1.415700    0.133100   -0.227800
C      -0.728600    1.199000    0.188000
H      -0.829100    0.648900    1.115800
C      -1.709300    2.000900   -0.222300
H      -1.559800    2.538100   -1.155600
C       1.185800   -0.798200    0.870800
H       1.927200   -1.592500    0.797000
H       1.295100   -0.317600    1.847300
H       0.200300   -1.258200    0.802900
C       2.702400    0.037700   -0.899400
H       2.808100   -0.935900   -1.385600
H       2.766800    0.822600   -1.646800
H       3.511800    0.156100   -0.174200
C      -2.995500    2.218400    0.505100
H      -3.842900    1.934300   -0.124800
H      -3.037500    1.642900    1.430400
H      -3.123300    3.278000    0.743000
15
Me-crotonate
C      -0.258200    1.056900    0.071700
O       0.317400    2.083400    0.340500
O      -1.578200    0.996400   -0.150600
C      -2.278400    2.239900   -0.051300
H      -1.893300    2.950000   -0.783400
H      -3.320500    2.010400   -0.254200
H      -2.165600    2.658800    0.948700
C       0.366100   -0.277900   -0.058100
H      -0.284900   -1.107800   -0.307900
C       1.676100   -0.427300    0.127100
H       2.252900    0.461000    0.375200
C       2.413800   -1.719600    0.020000
H       3.191400   -1.647400   -0.745200
H       2.920500   -1.944600    0.962300
H       1.747400   -2.545300   -0.229600
14
Pentenone
C      -0.362400    0.971800    0.101500
O       0.234400    2.001600    0.336400
C       0.333900   -0.338300   -0.023300
H      -0.271600   -1.212600   -0.245700
C       1.654300   -0.434800    0.132900
H       2.197200    0.481900    0.354400
C       2.445400   -1.695600    0.030700
H       3.210900   -1.600000   -0.744300
H       2.972900   -1.887800    0.969100
H       1.812500   -2.552500   -0.201000
C      -1.859500    0.942600   -0.080500
H      -2.101900    0.542900   -1.068800
H      -2.305000    0.269400    0.656700
H      -2.271700    1.943200    0.029600
23
tBu-butenone
C      -0.361700    0.928900    0.105700
O       0.249200    1.947600    0.355300
C       0.343700   -0.379400   -0.027800
H      -0.236500   -1.266900   -0.256900
C       1.665600   -0.460700    0.129700
H       2.199300    0.459300    0.358500
C       2.470200   -1.712300    0.018200
H       3.237200   -1.601600   -0.753400
H       2.996700   -1.908300    0.956400
H       1.847400   -2.573900   -0.223800
C      -1.881100    0.935000   -0.080900
C      -2.410800    2.358600    0.076100
H      -3.495800    2.363800   -0.052800
H      -2.173800    2.755500    1.064800
H      -1.967700    3.023800   -0.667100
C      -2.513000    0.023900    0.984400
H      -3.600200    0.039500    0.873000
H      -2.181200   -1.011900    0.889200
H      -2.268300    0.372400    1.990900
C      -2.216100    0.407700   -1.485700
H      -3.298400    0.443400   -1.634400
H      -1.746300    1.023300   -2.257000
H      -1.893500   -0.625500   -1.626800
30
Butenal_BH2IMe_14
C      -0.342500    0.644300   -0.383600
O      -1.472700    0.431600    0.308900
C       0.354400    1.783500   -0.346900
H       1.269500    1.825300   -0.929600
C      -0.046500    3.009100    0.423000
H       0.672200    3.199000    1.229100
H      -1.013900    2.830900    0.898900
C      -0.126100    4.251800   -0.469900
H      -0.390200    5.141600    0.106200
H       0.834100    4.438700   -0.958000
H      -0.876100    4.114200   -1.252200
B      -2.309200   -0.719700   -0.101700
H      -1.646300   -1.736700   -0.252100
H      -2.935800   -0.502000   -1.132200
C      -3.413000   -1.058300    1.037200
C      -4.784000   -1.144300    2.808400
C      -5.091200   -2.189000    2.007600
H      -5.827100   -2.967900    2.108200
N      -3.748800   -0.462100    2.195600
N      -4.240100   -2.117800    0.925100
H      -5.198200   -0.822400    3.748300
C      -3.162700    0.757100    2.750800
H      -2.918000    0.583000    3.797700
H      -2.268100    0.994300    2.185200
H      -3.882600    1.572000    2.673900
C      -4.203800   -3.067800   -0.179300
H      -4.204800   -2.523900   -1.122400
H      -3.303400   -3.678400   -0.117700
H      -5.085700   -3.701000   -0.118000
H      -0.000300   -0.196400   -0.988500
34
MeCrot_BH2IMe_14
C       0.197300    0.686700   -0.063400
O      -0.975300    0.518200    0.543800
O       0.947300   -0.444300   -0.262700
C       1.248600   -1.146600    0.939700
H       1.836800   -2.016500    0.653400
H       1.838700   -0.511400    1.608800
H       0.338000   -1.469600    1.446800
C       0.677900    1.870200   -0.466800
H       1.682900    1.878400   -0.873600
C      -0.074500    3.165400   -0.373400
H       0.433400    3.840600    0.325700
H      -1.062300    2.972200    0.051800
C      -0.201000    3.877400   -1.724500
H      -0.744400    4.821000   -1.630300
H       0.787400    4.098700   -2.135600
H      -0.723300    3.250400   -2.451800
C      -3.386400    0.005800    0.127700
C      -5.560100    0.369400    0.529300
C      -5.163600    1.260700   -0.409600
H      -6.517000    0.211800    0.995800
H      -5.704000    2.036100   -0.925000
N      -4.452900   -0.389100    0.848600
N      -3.826600    1.018700   -0.640700
C      -3.016200    1.742800   -1.614100
H      -2.004800    1.343400   -1.591800
H      -3.445800    1.616200   -2.607500
H      -2.992900    2.801000   -1.354200
C      -4.452300   -1.473300    1.828700
H      -4.289100   -2.427500    1.331900
H      -3.666400   -1.305800    2.561200
H      -5.420400   -1.479500    2.324200
B      -1.883800   -0.612100    0.129100
H      -1.849800   -1.541000    0.909900
H      -1.647300   -0.985900   -1.002800
38
MeCrotamide_BH2IMe_14
C       0.255100    0.660500   -0.095000
O      -0.940000    0.481700    0.491500
C       1.198700   -1.283100    0.966000
H       1.524200   -2.294700    0.714600
H       1.960700   -0.822100    1.614200
H       0.259900   -1.343600    1.510500
C       0.673000    1.888100   -0.468000
H       1.682700    2.008400   -0.841500
C      -0.168800    3.128400   -0.365200
H       0.258900    3.810100    0.380600
H      -1.159300    2.856300    0.005400
C      -0.278900    3.883900   -1.694200
H      -0.894900    4.782100   -1.597900
H       0.710300    4.192600   -2.043000
H      -0.714100    3.249500   -2.470900
C      -3.358000    0.019300    0.095000
C      -5.510200    0.429600    0.566900
C      -5.133400    1.294000   -0.404800
H      -6.451900    0.298800    1.070900
H      -5.679100    2.067800   -0.916800
N      -4.404500   -0.341100    0.862300
N      -3.809600    1.024000   -0.678100
C      -3.024000    1.707900   -1.699500
H      -2.004200    1.331100   -1.662200
H      -3.458700    1.517400   -2.680600
H      -3.021600    2.779000   -1.498700
C      -4.384500   -1.401300    1.868000
H      -4.260600   -2.370400    1.388800
H      -3.565000   -1.232400    2.562300
H      -5.330500   -1.375400    2.403900
B      -1.861900   -0.620900    0.055800
H      -1.840800   -1.578000    0.805600
H      -1.654000   -0.968900   -1.090600
N       1.010700   -0.516000   -0.261800
C       2.240900   -0.399200   -1.017000
H       3.007200    0.194100   -0.492300
H       2.643000   -1.399800   -1.185500
H       2.043200    0.066200   -1.983200
33
Pentenone_BH2IMe_14_v2
C       0.219200    0.681800    0.704900
O      -0.987600    0.430100    1.287700
C       0.474700    1.814000    0.042800
H       1.470300    1.944400   -0.373500
C      -0.522100    2.913400   -0.184100
H      -0.134200    3.853600    0.225400
H      -1.438200    2.675800    0.359900
C      -0.836400    3.114100   -1.670600
H      -1.549700    3.928100   -1.820700
H       0.070900    3.353200   -2.232000
H      -1.262200    2.200900   -2.092500
B      -2.007900   -0.194900    0.411100
C       1.226400   -0.412800    0.913600
H       0.835700   -1.353200    0.514300
H       2.177300   -0.188400    0.430100
H       1.397700   -0.561400    1.983800
H      -1.561300   -1.144000   -0.222100
H      -2.507400    0.598900   -0.379400
C      -3.235100   -0.785100    1.295000
C      -4.697400   -1.423000    2.870600
C      -5.173800   -1.850100    1.679900
H      -6.066600   -2.395100    1.426400
N      -3.506200   -0.769600    2.613100
N      -4.263400   -1.447100    0.725200
H      -5.090200   -1.517800    3.868100
C      -2.689800   -0.162600    3.663000
H      -2.310900   -0.943900    4.321500
H      -1.865000    0.360700    3.191300
H      -3.306900    0.529500    4.234900
C      -4.372100   -1.707800   -0.704300
H      -4.278500   -0.771100   -1.251800
H      -3.580300   -2.386800   -1.019100
H      -5.343800   -2.155300   -0.899300
42
tBu-butenone_BH2IMe_14
C       0.178300    0.782500    0.697300
O      -1.039800    0.698200    1.298600
C       0.495800    1.770200   -0.148400
H       1.481900    1.771400   -0.598800
C      -0.424500    2.894100   -0.534600
H       0.111500    3.844600   -0.434000
H      -1.268400    2.925700    0.156600
C      -0.941400    2.769400   -1.972900
H      -1.562900    3.625600   -2.247500
H      -0.109600    2.715300   -2.680700
H      -1.536700    1.860200   -2.079400
B      -2.237100    0.382500    0.477300
C       1.126100   -0.329000    1.133200
H      -1.938100   -0.137600   -0.583100
H      -2.951100    1.354700    0.254600
C      -3.189300   -0.694400    1.246200
C      -4.227300   -2.063400    2.688800
C      -4.854900   -2.179300    1.497100
H      -5.697500   -2.776800    1.194700
N      -3.210700   -1.141900    2.515400
N      -4.204900   -1.329300    0.626200
H      -4.410800   -2.537200    3.637600
C      -2.319200   -0.722800    3.594200
H      -1.602400   -1.516900    3.808100
H      -1.790100    0.169000    3.274300
H      -2.916000   -0.519100    4.482100
C      -4.546500   -1.142600   -0.778700
H      -4.563900   -0.078000   -1.005400
H      -3.807500   -1.632600   -1.411900
H      -5.530000   -1.573000   -0.953700
C       0.447300   -1.683900    0.877900
H      -0.501000   -1.748800    1.416500
H       0.243400   -1.821100   -0.187400
H       1.095400   -2.498300    1.214500
C       1.391800   -0.177300    2.639800
H       2.024600   -0.995500    2.996300
H       1.900300    0.767900    2.847500
H       0.456300   -0.195400    3.200100
C       2.462900   -0.292900    0.391200
H       2.999600    0.640100    0.580000
H       3.093000   -1.118200    0.733600
H       2.321700   -0.397800   -0.687600
30
Butenal_BH2IMe_34
C       0.632500    0.488900   -0.032000
O       0.106000   -0.355800    0.658200
C       1.425200    1.645100    0.448800
H       1.125000    1.838000    1.485500
C       1.151800    2.884500   -0.423000
H       0.075500    2.973100   -0.615200
H       1.625400    2.751600   -1.402800
C       1.618200    4.200500    0.203400
H       1.275200    5.052900   -0.387200
H       1.209100    4.310600    1.212200
H       2.705600    4.272700    0.274600
B       2.992500    1.078300    0.387300
H       3.266700    0.746500   -0.747800
H       3.117400    0.137000    1.147100
C       4.018200    2.226700    0.850800
C       5.550000    3.866400    0.846900
C       5.053200    3.775800    2.102800
H       6.301000    4.513500    0.428400
H       5.284400    4.327900    2.997200
N       4.123200    2.758300    2.085600
N       4.907200    2.903300    0.095900
C       3.307800    2.367300    3.228700
H       2.994400    1.334800    3.094200
H       3.903800    2.458600    4.134700
H       2.429700    3.010400    3.297600
C       5.127400    2.690800   -1.331800
H       5.378100    1.649000   -1.515900
H       4.228500    2.951200   -1.889300
H       5.951000    3.328400   -1.644800
H       0.574100    0.401300   -1.140600
34
MeCrot_BH2IMe_34
C       0.606300    0.428600    0.091500
O       0.193900   -0.393900    0.878600
O       0.379500    0.306200   -1.233700
C      -0.342200   -0.857900   -1.632300
H      -0.434500   -0.796400   -2.713700
H       0.201200   -1.759800   -1.348500
H      -1.328700   -0.876700   -1.167800
C       1.436900    1.620900    0.425000
H       1.170300    1.873300    1.457600
C       1.141500    2.828000   -0.482000
H       0.063300    2.899000   -0.663600
H       1.601800    2.669900   -1.462200
C       1.609200    4.160200    0.108500
H       1.256400    4.996800   -0.498800
H       1.212000    4.294400    1.119400
H       2.697200    4.239000    0.165200
B       3.008700    1.072700    0.373900
H       3.297700    0.753500   -0.759300
H       3.143900    0.131000    1.132600
C       4.020400    2.226900    0.857300
C       5.550900    3.868200    0.873300
C       5.047800    3.768000    2.125900
H       6.302600    4.519800    0.463300
H       5.273100    4.314200    3.025400
N       4.117900    2.750200    2.096100
N       4.911500    2.911200    0.111800
C       3.306100    2.343000    3.236100
H       2.960700    1.325600    3.069200
H       3.916200    2.382800    4.136600
H       2.449300    3.009400    3.341700
C       5.134800    2.708700   -1.317000
H       5.477900    1.692800   -1.499400
H       4.207800    2.880600   -1.861800
H       5.891200    3.418000   -1.645100
38
MeCrotamide_BH2IMe_34
C       0.727500    0.253700    0.250200
O       0.476200   -0.396900    1.265700
C       0.592600    0.430000   -2.244800
H       0.758500   -0.379200   -2.961500
H      -0.209500    1.069100   -2.630800
H       1.510700    1.002400   -2.170700
C       1.578400    1.500200    0.345600
H       1.534000    1.698500    1.421500
C       1.016400    2.759700   -0.352900
H      -0.057600    2.647700   -0.544400
H       1.483700    2.908500   -1.331400
C       1.228900    4.021900    0.486600
H       0.825400    4.904700   -0.015100
H       0.731600    3.928300    1.455800
H       2.290400    4.207100    0.676300
B       3.159700    1.144500   -0.010300
H       3.366700    1.085000   -1.204200
H       3.489200    0.103000    0.525900
C       4.077300    2.322800    0.599600
C       5.331100    4.173400    0.814400
C       5.042100    3.730500    2.059900
H       5.907800    5.018600    0.480600
H       5.314900    4.111700    3.028700
N       4.278600    2.592000    1.906000
N       4.734100    3.294600   -0.067000
C       3.727000    1.822700    3.015300
H       3.377400    0.866400    2.634800
H       4.505100    1.663500    3.760300
H       2.893300    2.363900    3.464300
C       4.785300    3.425300   -1.520200
H       5.235000    2.536600   -1.957500
H       3.779800    3.554200   -1.916700
H       5.387600    4.298600   -1.759800
N       0.242900   -0.150400   -0.961900
C      -0.658600   -1.286300   -1.033200
H      -0.164700   -2.146900   -1.497000
H      -0.972900   -1.554400   -0.029100
H      -1.532400   -1.024400   -1.636800
33
Pentenone_BH2IMe_34
C       0.582500    0.469700    0.096300
O       0.130800   -0.252000    0.966300
C       1.429000    1.663900    0.406100
H       1.186300    1.934000    1.441000
C       1.131900    2.866000   -0.509400
H       0.049400    2.964700   -0.658500
H       1.562500    2.693000   -1.502500
C       1.641400    4.197300    0.048200
H       1.290600    5.033400   -0.561000
H       1.273200    4.350800    1.067000
H       2.731500    4.251700    0.077200
B       2.998600    1.108500    0.329600
H       3.290000    0.824300   -0.813200
H       3.130300    0.140400    1.055200
C       4.019600    2.239000    0.849300
C       5.564600    3.866000    0.920700
C       5.057300    3.730800    2.167900
H       6.322400    4.524100    0.532800
H       5.284600    4.246400    3.084700
N       4.118000    2.723000    2.103800
N       4.920500    2.937500    0.128200
C       3.308300    2.282000    3.233100
H       2.948100    1.276600    3.029900
H       3.925700    2.279400    4.129600
H       2.461200    2.954500    3.371500
C       5.141200    2.787200   -1.307000
H       5.413800    1.759500   -1.535100
H       4.234000    3.049900   -1.850300
H       5.948800    3.455700   -1.596600
C       0.331600    0.147800   -1.364700
H      -0.081400   -0.855500   -1.453300
H      -0.381900    0.867200   -1.776800
H       1.254100    0.235300   -1.941400
42
tBu-butenone_BH2IMe_34
C       0.686600    0.805300    0.080000
O       0.413700    0.346700    1.178100
C       1.513300    2.060100   -0.003200
H       1.415300    2.486300    1.001900
C       1.058900    3.164600   -0.971000
H      -0.011000    3.368200   -0.845900
H       1.205700    2.866600   -2.012500
C       1.826700    4.460600   -0.714600
H       1.475300    5.268200   -1.360500
H       1.706100    4.781100    0.324700
H       2.894600    4.324100   -0.897400
B       3.109200    1.592200   -0.223100
H       3.473000    1.802100   -1.359700
H       3.258600    0.412500    0.048800
C       4.083400    2.401600    0.778500
C       5.744900    3.670400    1.600800
C       5.029200    3.206800    2.650100
H       6.615000    4.302500    1.562100
H       5.147100    3.355100    3.709700
N       4.018400    2.427600    2.125200
N       5.150300    3.166300    0.460600
C       3.042900    1.707000    2.937200
H       2.519300    0.987000    2.312900
H       3.567600    1.193100    3.741300
H       2.319900    2.406000    3.358800
C       5.668700    3.375400   -0.888300
H       6.056800    2.439800   -1.287600
H       4.880900    3.743000   -1.541500
H       6.468500    4.110300   -0.831200
C       0.196100    0.040900   -1.169700
C      -1.061200    0.756300   -1.701000
H      -0.830600    1.725100   -2.144300
H      -1.523000    0.134900   -2.473600
H      -1.794200    0.903800   -0.903200
C       1.252900   -0.037000   -2.277400
H       1.606100    0.944800   -2.588900
H       2.121100   -0.612900   -1.950500
H       0.816500   -0.536900   -3.147200
C      -0.194300   -1.382400   -0.760200
H      -0.998500   -1.373400   -0.024100
H      -0.528800   -1.936200   -1.641600
H       0.657200   -1.907700   -0.321700
