57
tpa-txo
   N    0.515418    0.504748    4.520516
   C    0.499158    0.508563    0.298576
   C    0.510427    0.505748    3.115525
   C    0.503569   -0.694167    2.399711
   H    0.505924   -1.634077    2.935176
   C    2.458681   -0.941445    4.809464
   H    2.904600   -0.497266    3.928788
   C    1.203293   -0.507715    5.232982
   C    0.503894    1.702648    1.020327
   H    0.484219    2.648586    0.493584
   C    0.511525    1.707193    2.402300
   H    0.511780    2.645770    2.940163
   C    0.499920   -0.687258    1.017862
   H    0.512838   -1.632178    0.489077
   C   -0.169872    1.514896    5.238428
   C   -1.429646    1.945225    4.824430
   H   -1.881117    1.499296    3.947451
   C    3.125022   -1.934866    5.509058
   H    4.098667   -2.262404    5.168243
   C   -1.522257    3.498346    6.663365
   H   -2.046245    4.266882    7.215386
   C    0.405586    2.082996    6.373796
   H    1.382822    1.747892    6.696857
   C   -0.272481    3.062391    7.082296
   H    0.186414    3.494839    7.961986
   C   -2.093749    2.936183    5.529626
   H   -3.071382    3.260171    5.196872
   C    2.560312   -2.495914    6.646685
   H    3.085737   -3.266880    7.193901
   C    1.314898   -2.056667    7.074974
   H    0.860856   -2.488872    7.957281
   C    0.634434   -1.074947    6.372044
   H   -0.339923   -0.738197    6.701968
   C    0.493231    0.509702   -1.176875
   C   -0.202499   -0.469325   -1.886702
   C    1.181306    1.488367   -1.902474
   C   -0.201687   -0.454973   -3.269187
   H   -0.771435   -1.229775   -1.366627
   C    1.167559    1.498645   -3.283404
   H    1.748575    2.240968   -1.370292
   C    0.471428    0.524357   -3.995182
   H    1.696735    2.258695   -3.842692
   C   -1.342797   -1.184303   -5.680681
   C    0.445114    0.617044   -5.483375
   C   -2.336200   -1.831813   -6.398348
   C   -0.590666   -0.154858   -6.240461
   C   -2.580514   -1.447721   -7.707407
   H   -2.907995   -2.620573   -5.926982
   C   -0.847730    0.214365   -7.557931
   C   -1.833047   -0.429247   -8.286965
   H   -3.356891   -1.943142   -8.275123
   H   -0.262944    1.017720   -7.985497
   H   -2.026447   -0.132070   -9.309081
   O    1.197323    1.360768   -6.066896
   S   -0.981298   -1.821027   -4.073089
   O   -0.000124   -2.858415   -4.222486
   O   -2.215140   -2.118549   -3.402669
66
tpa-qcn
   N   -0.052059   -0.708442    6.862759
   C   -0.016377   -0.713579    2.637013
   C   -0.040852   -0.710084    5.456014
   C    0.286368   -1.867294    4.745941
   H    0.538036   -2.770051    5.286536
   C    2.217208   -1.548384    7.171553
   H    2.526709   -0.999318    6.291543
   C    0.887105   -1.483469    7.584648
   C   -0.345908    0.436762    3.354869
   H   -0.614357    1.341021    2.822932
   C   -0.355930    0.445259    4.737388
   H   -0.616544    1.349476    5.271274
   C    0.300632   -1.861975    3.363502
   H    0.579124   -2.767267    2.838464
   C   -1.002198    0.067800    7.568674
   C   -2.325029    0.134958    7.133171
   H   -2.620571   -0.413190    6.247815
   C    3.130857   -2.311488    7.880958
   H    4.160148   -2.352034    7.548657
   C   -2.875284    1.592017    8.970999
   H   -3.600852    2.182387    9.514057
   C   -0.625994    0.768435    8.713800
   H    0.400421    0.716849    9.053502
   C   -1.560568    1.517677    9.410815
   H   -1.253833    2.056396   10.298043
   C   -3.249371    0.899223    7.827332
   H   -4.272755    0.941636    7.477479
   C    2.738478   -3.005379    9.017824
   H    3.455691   -3.594791    9.572906
   C    1.416395   -2.933276    9.435382
   H    1.095575   -3.472796   10.317124
   C    0.492625   -2.185107    8.722943
   H   -0.539470   -2.134975    9.045219
   C   -0.002956   -0.715968    1.160377
   C   -0.408442   -1.840387    0.440460
   C    0.414919    0.408316    0.441519
   C   -0.385167   -1.848760   -0.943268
   H   -0.774305   -2.709975    0.971089
   C    0.428909    0.407848   -0.939157
   H    0.758678    1.284044    0.977116
   C    0.035356   -0.724600   -1.654035
   H   -0.736505   -2.729841   -1.464018
   H    0.758136    1.280542   -1.486559
   C    0.060028   -0.701272   -3.129112
   C    0.152507   -1.937760   -3.880952
   C    0.049813    0.438518   -5.108260
   H    0.230809   -2.880402   -3.350742
   C    0.001610    1.644860   -5.797117
   C    0.118012   -0.785805   -5.834645
   C    0.017231    1.663146   -7.189212
   H   -0.051644    2.564646   -5.228442
   C    0.134657   -0.775338   -7.221214
   C   -0.032668    2.885456   -7.917106
   C    0.084252    0.431252   -7.916042
   H    0.189232   -1.720617   -7.746467
   C   -0.016318    2.894136   -9.278907
   H   -0.084389    3.820972   -7.375458
   C    0.099607    0.471921   -9.337716
   C    0.051725    1.656925  -10.007995
   H    0.150797   -0.456168   -9.892115
   N    0.180462   -1.985394   -5.168442
   N    0.023474    0.444487   -3.741377
   C    0.069342    1.666788  -11.441584
   C   -0.067041    4.142031   -9.983717
   N    0.084288    1.657511  -12.588602
   N   -0.107943    5.148750  -10.532056
78
locked-tpa-txo
   N    0.012248   -1.182466    4.461525
   C   -0.110828   -1.149697    0.276950
   C   -0.004587   -1.173540    3.057459
   C   -0.313147   -2.340717    2.341125
   H   -0.528372   -3.249913    2.885835
   C    1.534482   -3.067099    4.744461
   H    2.079956   -2.741100    3.868108
   C    0.424322   -2.338561    5.168124
   C    0.197053    0.011442    0.987068
   C    0.266072    0.009467    2.362346
   H    0.510551    0.911688    2.908063
   C   -0.359103   -2.334972    0.959200
   H   -0.609193   -3.243151    0.425018
   C   -0.387570   -0.031675    5.185936
   C   -1.482242    0.724146    4.767004
   H   -2.027352    0.429082    3.879481
   C    1.930889   -4.199302    5.438448
   H    2.794449   -4.755882    5.098043
   C   -1.169361    2.234874    6.617147
   H   -1.471530    3.113282    7.171332
   C    0.309951    0.355268    6.328934
   H    1.160042   -0.229851    6.655283
   C   -0.086414    1.476751    7.040747
   H    0.465187    1.765134    7.926198
   C   -1.860905    1.853256    5.475003
   H   -2.709836    2.431177    5.133229
   C    1.239356   -4.609969    6.570198
   H    1.554881   -5.490549    7.113291
   C    0.139674   -3.878587    6.998513
   H   -0.411067   -4.190557    7.876436
   C   -0.272776   -2.754244    6.301145
   H   -1.134093   -2.187608    6.630765
   C   -0.117767   -0.833269   -1.147285
   C   -0.349892   -1.637769   -2.253089
   C    0.164707    0.531178   -1.306428
   C   -0.299701   -1.049282   -3.506618
   H   -0.570464   -2.693782   -2.160386
   C    0.214951    1.100202   -2.557931
   C   -0.026886    0.308604   -3.683915
   H    0.425116    2.152441   -2.703905
   C   -0.970206   -1.073926   -6.189872
   C   -0.032116    0.980730   -5.014966
   C   -1.606293   -1.668826   -7.268080
   C   -0.658419    0.282631   -6.182898
   C   -1.933675   -0.892577   -8.368567
   H   -1.842001   -2.724524   -7.233047
   C   -0.991237    1.045464   -7.298875
   C   -1.621331    0.461765   -8.384693
   H   -2.434689   -1.345240   -9.213912
   H   -0.749683    2.099791   -7.285913
   H   -1.877857    1.064775   -9.245551
   O    0.391390    2.105737   -5.138490
   S   -0.445808   -2.142318   -4.885413
   O    0.867388   -2.621054   -5.212787
   O   -1.487289   -3.093874   -4.617318
   C    0.390753    1.199940    0.047724
   C   -0.676658    2.241887    0.395794
   C   -0.445956    3.144897    1.433680
   C   -1.922757    2.243682   -0.222917
   C   -1.434830    4.027063    1.839673
   H    0.520779    3.165061    1.921895
   C   -2.913122    3.130513    0.180902
   H   -2.130036    1.546629   -1.024634
   C   -2.674059    4.024601    1.212680
   H   -1.234150    4.719286    2.647273
   H   -3.874340    3.118679   -0.316448
   H   -3.444833    4.717180    1.524582
   C    1.808377    1.775363    0.072232
   C    2.054325    3.036895   -0.468923
   C    2.884523    1.029674    0.542228
   C    3.343637    3.540830   -0.533780
   H    1.227183    3.635079   -0.831758
   C    4.176766    1.535617    0.479794
   H    2.717071    0.044867    0.958901
   C    4.411292    2.791593   -0.056975
   H    3.513987    4.522115   -0.957271
   H    5.000955    0.941417    0.852690
   H    5.417905    3.185688   -0.104435
87
locked-tpa-qcn
   N    0.029227   -1.690777    6.150787
   C   -0.293659   -1.676880    1.972698
   C   -0.066133   -1.681034    4.747566
   C    0.055777   -0.479447    4.042945
   H    0.238802    0.442573    4.579750
   C   -1.624663    0.060082    6.547393
   H   -2.181351   -0.280892    5.683897
   C   -0.443814   -0.590720    6.906219
   C   -0.400251   -2.876588    2.665852
   H   -0.582363   -3.807133    2.142732
   C   -0.295900   -2.872916    4.045478
   H   -0.396491   -3.796566    4.599459
   C   -0.071888   -0.488937    2.671508
   C    0.638908   -2.783252    6.813837
   C    1.802043   -3.357940    6.303997
   H    2.235606   -2.960008    5.395488
   C   -2.074744    1.143774    7.283900
   H   -2.990855    1.638910    6.988586
   C    1.843992   -4.932660    8.125695
   H    2.310402   -5.765748    8.633984
   C    0.085434   -3.291685    7.987699
   H   -0.817057   -2.844602    8.384341
   C    0.690982   -4.354231    8.639598
   H    0.250171   -4.739346    9.549980
   C    2.392668   -4.430180    6.953572
   H    3.295600   -4.866374    6.546228
   C   -1.369369    1.584333    8.395999
   H   -1.727441    2.426447    8.972702
   C   -0.199854    0.931096    8.759653
   H    0.364109    1.266314    9.620506
   C    0.267284   -0.143356    8.018956
   H    1.185067   -0.643644    8.299416
   C   -0.372910   -1.370765    0.546494
   C   -0.222674    0.008598    0.378062
   C   -0.545988   -2.196840   -0.559090
   C   -0.239726    0.571754   -0.879697
   C   -0.564997   -1.631835   -1.821253
   H   -0.661791   -3.266585   -0.438802
   C   -0.417229   -0.251061   -1.997289
   H   -0.083761    1.637937   -0.989351
   H   -0.691748   -2.250279   -2.699105
   C   -0.428851    0.306465   -3.363002
   C   -0.765083    1.700527   -3.583486
   C   -0.167614    0.070186   -5.620163
   H   -1.041422    2.322999   -2.739674
   C    0.132457   -0.732062   -6.714937
   C   -0.472931    1.448058   -5.818981
   C    0.141088   -0.197143   -8.000397
   H    0.363053   -1.776091   -6.544446
   C   -0.466910    1.987750   -7.096163
   C    0.448298   -0.997647   -9.136551
   C   -0.162401    1.188477   -8.196272
   H   -0.703831    3.037398   -7.216823
   C    0.456414   -0.465787  -10.390350
   H    0.679022   -2.045790   -8.997202
   C   -0.146175    1.715493   -9.517060
   C    0.151789    0.925428  -10.586256
   H   -0.374634    2.762142   -9.670937
   N   -0.787869    2.249926   -4.748814
   N   -0.155557   -0.473672   -4.366318
   C    0.160570    1.485066  -11.906155
   C    0.769944   -1.298547  -11.514937
   N    0.163331    1.948237  -12.955674
   N    1.022721   -1.978514  -12.403549
   C   -0.029792    0.707852    1.722320
   C   -1.194089    1.631606    2.094540
   C   -1.045394    2.543982    3.139744
   C   -2.440078    1.516776    1.486173
   C   -2.112165    3.321476    3.561572
   H   -0.081477    2.655270    3.621302
   C   -3.509658    2.298233    1.906611
   H   -2.584304    0.808079    0.680940
   C   -3.350877    3.202911    2.944316
   H   -1.973272    4.022992    4.374149
   H   -4.469898    2.194893    1.417878
   H   -4.183322    3.813064    3.269526
   C    1.317501    1.431557    1.707912
   C    1.410938    2.728788    1.204985
   C    2.485599    0.784943    2.100758
   C    2.639408    3.363631    1.101645
   H    0.511224    3.253686    0.906947
   C    3.715997    1.420636    1.999405
   H    2.436254   -0.224705    2.488211
   C    3.798257    2.711623    1.500591
   H    2.689808    4.372457    0.712607
   H    4.612487    0.901852    2.313523
   H    4.756764    3.208019    1.425048
58
methylene-locked-C52-tpa-txo
   N   -0.073462   -0.002913    4.405075
   C    0.208161    0.065142    0.228558
   C    0.022235    0.006016    3.002101
   C   -0.089323   -1.185202    2.277134
   H   -0.254387   -2.119363    2.798790
   C    1.643343   -1.686305    4.815479
   H    2.207642   -1.296571    3.977995
   C    0.424181   -1.098664    5.150998
   C    0.316538    1.251537    0.943874
   C    0.230104    1.215936    2.322745
   H    0.323448    2.128173    2.896462
   C    0.010528   -1.145987    0.901594
   C   -0.711635    1.064707    5.081835
   C   -1.883271    1.623977    4.573966
   H   -2.302273    1.234277    3.655150
   C    2.123352   -2.760936    5.546768
   H    3.070795   -3.207509    5.274091
   C   -1.972836    3.161381    6.426019
   H   -2.461328    3.973782    6.946896
   C   -0.178368    1.561583    6.270032
   H    0.730354    1.126219    6.665461
   C   -0.811531    2.597879    6.937680
   H   -0.386087    2.974071    7.859053
   C   -2.501634    2.670136    5.240012
   H   -3.411137    3.094109    4.834388
   C    1.407258   -3.253394    6.629781
   H    1.787911   -4.088577    7.202017
   C    0.198377   -2.662303    6.970407
   H   -0.372956   -3.039273    7.808812
   C   -0.297057   -1.597297    6.234615
   H   -1.243677   -1.142574    6.496496
   C    0.260959   -0.201542   -1.204636
   C    0.085326   -1.578607   -1.405027
   C    0.451048    0.652971   -2.285137
   C    0.102625   -2.087187   -2.689735
   C    0.468163    0.126237   -3.562825
   C    0.297536   -1.241729   -3.787566
   H    0.614525    0.760351   -4.426558
   C   -0.299578   -4.100951   -4.568945
   C    0.318536   -1.709983   -5.201093
   C   -0.698928   -5.382642   -4.922599
   C   -0.076966   -3.117001   -5.525797
   C   -0.875104   -5.689680   -6.260502
   H   -0.872616   -6.121271   -4.150703
   C   -0.259351   -3.446051   -6.868248
   C   -0.652567   -4.720395   -7.233100
   H   -1.188812   -6.685098   -6.545465
   H   -0.087819   -2.675047   -7.607002
   H   -0.792241   -4.962002   -8.278356
   O    0.613693   -0.951058   -6.095327
   S   -0.018245   -3.840484   -2.846014
   O    1.258104   -4.406179   -2.507581
   O   -1.179392   -4.292449   -2.129639
   C   -0.089416   -2.282567   -0.082877
   H    0.479980    2.195355    0.438610
   H    0.585414    1.716154   -2.132096
   H    0.682530   -3.041251    0.072611
   H   -1.049810   -2.799594   -0.032120
67
methylene-locked-tpa-qcn
   N    0.021437   -1.679474    6.154468
   C   -0.324894   -1.641352    1.977651
   C   -0.094869   -1.655111    4.750966
   C    0.043502   -0.451307    4.052072
   H    0.244727    0.463684    4.595238
   C   -1.683676    0.003357    6.608983
   H   -2.250797   -0.361587    5.762320
   C   -0.468779   -0.602155    6.929262
   C   -0.457752   -2.839369    2.668022
   H   -0.656975   -3.765568    2.143398
   C   -0.350080   -2.839637    4.047299
   H   -0.461984   -3.762449    4.600765
   C   -0.079442   -0.454046    2.677929
   C    0.652460   -2.771672    6.796359
   C    1.802019   -3.343269    6.252380
   H    2.209529   -2.942852    5.333039
   C   -2.156789    1.061916    7.367754
   H   -3.102068    1.520556    7.107558
   C    1.898268   -4.923030    8.068482
   H    2.380546   -5.756472    8.561100
   C    0.133262   -3.285355    7.983951
   H   -0.759261   -2.842899    8.407322
   C    0.758873   -4.348389    8.615652
   H    0.343931   -4.736966    9.536686
   C    2.412460   -4.415846    6.882740
   H    3.304434   -4.848941    6.448777
   C   -1.438148    1.521800    8.463283
   H   -1.813701    2.343840    9.057500
   C   -0.233529    0.913349    8.788683
   H    0.339790    1.264071    9.637092
   C    0.254884   -0.135877    8.026124
   H    1.197882   -0.603997    8.277247
   C   -0.387666   -1.337088    0.550051
   C   -0.183544    0.038604    0.377699
   C   -0.593125   -2.159653   -0.552044
   C   -0.192090    0.596861   -0.883580
   C   -0.592727   -1.598689   -1.816183
   H   -0.750628   -3.223704   -0.428438
   C   -0.399307   -0.224717   -1.997887
   H   -0.007359    1.657386   -1.002397
   H   -0.744669   -2.215107   -2.691481
   C   -0.400954    0.326048   -3.366276
   C   -0.707772    1.725644   -3.593694
   C   -0.153622    0.072574   -5.623495
   H   -0.967549    2.358512   -2.752438
   C    0.124570   -0.741679   -6.715308
   C   -0.431161    1.455373   -5.828867
   C    0.137423   -0.214244   -8.003837
   H    0.334303   -1.789322   -6.540105
   C   -0.420864    1.987700   -7.109108
   C    0.422111   -1.027246   -9.137011
   C   -0.138870    1.176110   -8.206178
   H   -0.637007    3.041253   -7.234639
   C    0.434030   -0.502756  -10.393883
   H    0.632314   -2.079048   -8.992874
   C   -0.119456    1.695202   -9.530067
   C    0.156449    0.893189  -10.596242
   H   -0.327712    2.745338   -9.688774
   N   -0.723647    2.269570   -4.761687
   N   -0.147407   -0.464657   -4.366770
   C    0.169082    1.444969  -11.919415
   C    0.724546   -1.347994  -11.515309
   N    0.175314    1.902018  -12.971593
   N    0.958795   -2.037866  -12.401351
   C    0.030690    0.703058    1.715467
   H    1.007055    1.190602    1.775580
   H   -0.723953    1.467876    1.915958
