      95
B2A cis-fac
N               -1.18036        0.145969        2.234959
N               0.141952        1.722002        0.275266
N               -2.68006        1.883223        0.531938
C               1.226316        1.528292        -0.71618
C               -0.57501        2.985078        0.025581
C               0.658675        1.638044        1.653004
H               1.630583        0.527798        -0.56961
H                0.77287        1.556142        -1.70516
H               1.026271        2.608624        1.998471
C                -0.3418        1.099899         2.65385
H               1.505646        0.945733        1.645347
H               -0.00529        3.844741        0.390153
H               -0.69041        3.087233        -1.05691
C               -1.94945        3.000203        0.652564
C                -3.8978        1.843276        1.083349
C               -4.45846        2.926802        1.749195
C               -3.70956        4.094675        1.858647
C                -2.4315        4.129378         1.30883
H                -4.4371        0.908362        1.001977
H                 -5.449        2.845617         2.17589
H               -4.10687        4.959005        2.375868
H               -1.80745        5.010098        1.391998
C               -2.03593        -0.40799        3.101388
C               -2.08407        -0.04148        4.439951
C               -1.21558         0.95439         4.88178
C               -0.33405        1.536438        3.976546
H                -2.7046        -1.16089        2.701607
H                -2.7896        -0.51588        5.108485
H               -1.22928        1.277521        5.915111
H               0.350257        2.317856        4.281447
C               2.352639        2.557077        -0.63326
H               1.977241        3.565508        -0.82746
H                2.80091        2.566671        0.363969
C               3.436148        2.233663        -1.64724
O               3.344642         1.25206        -2.39643
N               4.504898        3.051031        -1.69938
H               5.201072        2.794828        -2.39038
C               4.788499        4.248576        -0.90741
H               3.984832        4.364243        -0.18263
C               6.109138        4.064859        -0.16386
H                6.34317        4.958692        0.418546
H                6.05831        3.209396        0.513514
H               6.922889          3.8972        -0.87598
C               4.822986        5.474078         -1.8178
H               5.025781        6.374673        -1.23374
H               5.612932        5.366077        -2.56717
H               3.868802        5.599462        -2.33471
N               -3.21769        -1.25434        -0.49937
N                 -0.509        -2.00322        -0.20715
N               -1.19141        -0.06224        -2.15136
C               0.665341        -2.16915        0.679561
C               -0.13719         -2.2031        -1.62244
C               -1.59593        -2.91243        0.204741
H               1.414462        -1.44111        0.364715
H               0.357231        -1.91671        1.692696
H                -1.3485        -3.95284        -0.02219
C               -2.89591        -2.55517        -0.47479
H               -1.71387        -2.81371        1.287523
H               0.934417        -2.00779        -1.71788
H               -0.30737        -3.23833         -1.9314
C               -0.83747        -1.27292        -2.59195
C               -1.74321        0.817091         -2.9979
C               -1.96021        0.525335        -4.33687
C               -1.60199        -0.73934        -4.80112
C               -1.03442        -1.65181        -3.91873
H               -2.02113        1.776738        -2.57779
H               -2.40706        1.263117        -4.98936
H               -1.76741         -1.0118        -5.83601
H               -0.74732        -2.64403        -4.24321
C               -4.33285        -0.87542         -1.1321
C               -5.19717        -1.77973        -1.73912
C               -4.87805        -3.13341         -1.6923
C               -3.70262        -3.52736        -1.05863
H               -4.53476        0.187972        -1.16809
H               -6.08837        -1.42391        -2.23832
H               -5.52322        -3.86885         -2.1564
H               -3.40345        -4.56706        -1.02274
C                1.27247        -3.57793        0.658345
H               0.627781        -4.27953        1.193941
H               1.387563        -3.94024        -0.36456
C               2.612058        -3.56402        1.365775
O               2.752197        -3.01203        2.463757
N               3.616878        -4.19073        0.728506
H                3.43738         -4.5839        -0.18496
C               4.980244        -4.27035        1.252032
H                4.89512        -4.34048        2.336887
C               5.771084        -3.01571        0.887221
H               6.776125        -3.06344        1.314045
H               5.860221        -2.93037        -0.19972
H               5.273454         -2.1216        1.268574
C               5.641287        -5.52925         0.70384
H               5.086305        -6.42353        0.995601
H               5.689268        -5.48931        -0.38861
H               6.660586        -5.61273        1.085256
Zn              -1.39635        0.066304        0.020795
      95
B2A mer
N               -1.29691        1.658884        1.528906
N               -1.70641        -0.92357        0.745937
N               -0.06295        -1.26842        -1.41114
C               -2.96457        -0.58553        0.039272
C               -1.25296        -2.28414        0.455875
C               -1.74221        -0.63241        2.182891
H               -3.06178        0.499124        0.012179
H               -2.85279        -0.92165        -0.99324
H                -2.5271        -1.18479        2.705752
C               -1.92684        0.851488         2.39491
H               -0.77812         -0.9321         2.60064
H               -0.47857        -2.54399        1.178997
H               -2.05563        -3.02039        0.552787
C               -0.65508        -2.36949        -0.93219
C               0.497142        -1.29623        -2.62854
C               0.502628        -2.43605        -3.41931
C               -0.10534        -3.58752        -2.92288
C               -0.69843        -3.55289        -1.66571
H               0.947566        -0.37351        -2.97353
H               0.966197        -2.41533        -4.39642
H               -0.12619        -4.49572        -3.51159
H               -1.19433        -4.42168        -1.25242
C                -1.4616        2.981804        1.642273
C               -2.22795        3.560328        2.646715
C               -2.86075        2.724056        3.561854
C               -2.71776        1.346948        3.426648
H               -0.97441         3.59763        0.898408
H               -2.32988        4.636005         2.69673
H               -3.47056           3.136        4.356383
H               -3.21585        0.659493        4.098867
C                -4.2374        -1.17818        0.643201
H               -4.18372         -2.2648        0.731901
H               -4.41108        -0.77274        1.644851
C               -5.44145        -0.78003        -0.19318
O               -5.45688        0.261763        -0.85765
N               -6.48946        -1.62256        -0.13992
H                -6.4255        -2.43228        0.462145
C                -7.7803        -1.32404         -0.7607
H               -7.56439        -0.85751        -1.72228
C               -8.53144        -2.63061        -0.98061
H               -9.49544         -2.4312        -1.45209
H               -7.96399        -3.30764        -1.62302
H               -8.71695        -3.12985        -0.02466
C               -8.58379        -0.35087        0.099946
H               -8.01592        0.564302        0.278269
H               -9.51849        -0.08675        -0.40064
H               -8.82433        -0.80977        1.063155
N               -0.14982        2.120506        -1.51899
N               1.863776        1.465113        0.276148
N               1.718767        -0.90246         2.05888
C               2.805438        0.730978        -0.59873
C               2.256285        1.446682        1.704659
C               1.718504         2.86384        -0.15374
H               2.413512        0.782216        -1.61418
H               2.775455        -0.31677        -0.29684
H               2.690907        3.332138        -0.32699
C               0.854945        2.996569        -1.38641
H               1.240442        3.414202         0.66008
H               3.092691         2.12915        1.880673
H               1.400467         1.81663         2.27424
C               2.631409        0.069317        2.194989
C               2.036885         -2.1247        2.492092
C               3.259412        -2.44073        3.081213
C               4.200319        -1.42807        3.226749
C               3.882019        -0.15091        2.771967
H               1.283442          -2.895        2.370487
H               3.457796        -3.45221        3.411052
H               5.163908        -1.62649          3.6798
H               4.588457        0.665268         2.85817
C               -0.98792        2.225829        -2.55903
C               -0.86259        3.224414        -3.51415
C               0.183157         4.13591        -3.38438
C                1.05751        4.019459        -2.30875
H               -1.77551        1.484711        -2.62058
H               -1.56171        3.277689        -4.33726
H               0.318364        4.923514        -4.11451
H               1.885543        4.704481        -2.17908
C               4.259987          1.2357        -0.59427
H               4.364855        2.118003        -1.22814
H               4.592914        1.493161        0.411254
C               5.122319        0.133528        -1.17426
O               4.955485        -0.25527         -2.3367
N               6.026005        -0.40176        -0.33275
H               6.066111        -0.04238        0.611568
C               6.875638        -1.54667        -0.64958
H               6.664976        -1.79653         -1.6882
C               6.507271        -2.72478        0.248834
H               7.113527        -3.59733        -0.00488
H               6.691544        -2.47431        1.297775
H               5.452805        -2.98602        0.133436
C               8.344267        -1.16279        -0.49782
H                8.55191        -0.85606        0.531653
H               8.984414        -2.01523        -0.73559
H               8.600627        -0.33764        -1.16574
Zn              -0.16122        0.495691        -0.08577
      95
B2A trans-fac
N               -1.47097        -2.42882        0.347434
N               1.170302         -1.3967        0.313927
N                -0.5766        -0.48253        2.355757
C               2.090797        -0.77836        -0.66729
C               1.652152        -1.24411        1.697432
C               0.902262        -2.80247        -0.03559
H               1.629478        -0.87122         -1.6493
H               2.156969        0.283548        -0.43857
H               0.914524        -2.87825         -1.1266
C               -0.44814        -3.28947        0.435459
H                 1.6817        -3.46402        0.353214
H               2.309075        -2.07096          1.9821
H               2.240544        -0.32415        1.745519
C               0.544534         -1.1145        2.724585
C               -1.54922        -0.27853        3.253029
C               -1.43691        -0.68506        4.575615
C               -0.27449        -1.34614        4.966647
C               0.728587        -1.56827         4.02884
H               -2.43805        0.220014        2.886512
H                -2.2431        -0.49694        5.271502
H               -0.15346        -1.68903        5.986495
H               1.642014        -2.08492        4.294692
C               -2.69571        -2.83568        0.703714
C               -2.95807        -4.12842        1.140793
C               -1.89773        -5.02613         1.22914
C               -0.62144        -4.59869        0.876562
H               -3.47809        -2.09118        0.642927
H               -3.96552         -4.4125        1.413585
H               -2.05914        -6.03946        1.574976
H               0.232191        -5.26138        0.941362
C                3.48851        -1.39114        -0.69052
H               3.965814        -1.31329        0.289796
H               3.443222        -2.45453        -0.94323
C               4.351404        -0.68931        -1.72455
O               3.882299         0.17978        -2.47084
N               5.641453        -1.06789        -1.81435
H               6.193049        -0.55056        -2.48914
C                6.36828        -1.98787        -0.93652
H                5.65255         -2.7158        -0.55557
C               7.002291        -1.23604        0.232451
H               7.728929        -0.50831        -0.13983
H               6.243472        -0.70323        0.810208
H               7.519607        -1.93241        0.896879
C               7.419275         -2.7183        -1.76519
H               6.954596         -3.2722        -2.58352
H               8.132938        -2.00463        -2.18749
H               7.971077        -3.41964        -1.13647
N               -0.92632         0.13702        -1.90783
N               -0.45105        1.997207        0.138756
N               0.404063        4.525469         2.08393
C               -1.68726        2.720599        0.514867
C               0.614679        2.295275          1.1302
C               -0.01949        2.303619        -1.23345
H               -1.93973        2.412678        1.530803
H               -1.49084        3.796444        0.528567
H               1.061414        2.156915        -1.29261
C               -0.63706        1.390872        -2.27396
H               -0.22183        3.347224        -1.49696
H               0.237114        1.997792        2.108076
H               1.474248        1.672352        0.886044
C               1.052898        3.744467        1.207653
C               0.765784        5.808245        2.175144
C               1.782904        6.377015        1.412248
C               2.465986        5.562015        0.515198
C                 2.0975         4.22357        0.413696
H               0.221614        6.408716        2.895442
H               2.033372        7.423046        1.531041
H               3.274129        5.956784        -0.08822
H               2.618574        3.554385           -0.26
C               -1.41485        -0.72426         -2.8123
C                -1.6297        -0.36868        -4.13507
C               -1.33448        0.937886        -4.52336
C               -0.83625        1.830314        -3.58185
H                -1.6386        -1.72129        -2.45183
H               -2.02366        -1.09278        -4.83515
H               -1.49645        1.256669        -5.54544
H               -0.60393        2.854681        -3.84439
C               -2.88023        2.495371        -0.40186
H               -3.70045        3.110769        -0.01892
H               -2.68913        2.846823        -1.41833
C               -3.37315        1.068615        -0.44384
O                -2.9135        0.188036        0.325772
N               -4.31978        0.791997         -1.3302
H               -4.67994        1.553471        -1.89254
C               -4.90689        -0.54059        -1.51026
H               -4.08542        -1.25437         -1.4298
C               -5.51069         -0.6135        -2.90589
H               -6.31313        0.122105        -3.01374
H               -4.75515        -0.42383        -3.67171
H               -5.93348        -1.60556        -3.07254
C                -5.9433        -0.82516        -0.42658
H               -6.32407        -1.84357        -0.53344
H                -5.5071        -0.72016        0.568496
H               -6.78135        -0.12898        -0.51723
Zn              -0.82318        -0.29671        0.211721
      95
B2B cis-fac
N               -0.90627        -1.96378        -0.38917
N                -1.8697        0.084055        -2.10921
N               -3.69993        -1.51724        -0.59348
C               0.257218        -2.09809         0.51451
C               -1.87581        -3.04484        -0.13406
C               -0.48956        -1.91468        -1.80241
H               -1.50617          -4.004        -0.50586
H               -2.00139        -3.12207        0.949816
C               -3.21462        -2.75431        -0.76508
H                -0.4739        -2.91473        -2.24556
C               -1.32863         -1.0007        -2.67343
H               0.532526        -1.52751        -1.83585
H               0.915866        -1.25004        0.328677
H               -0.10623        -2.01982         1.53757
C               -2.54604        0.957069        -2.86651
C               -2.70613        0.789412        -4.23473
C                -2.1538        -0.34442        -4.82796
C               -1.45845        -1.25333        -4.03794
H               -2.97425        1.808488        -2.35051
H               -3.25738        1.519868        -4.81114
H               -2.26809        -0.52073         -5.8902
H               -1.01933        -2.14675        -4.46343
C                -4.8662        -1.19544        -1.16263
C               -5.61928        -2.10215        -1.90011
C               -5.12766        -3.39418        -2.06031
C               -3.90074        -3.72332        -1.49132
H               -5.20168        -0.17387        -1.03629
H               -6.55813        -1.79355        -2.33977
H               -5.68106        -4.12879        -2.63174
H               -3.47017          -4.709        -1.61243
C               1.042964        -3.40282         0.34406
H               0.455754         -4.2553        0.696752
H               1.293743        -3.58186        -0.70355
C               2.305165         -3.3599         1.17958
O               2.341299        -2.82293        2.290985
N               3.383746        -3.95847        0.641492
H               3.324343        -4.39879        -0.26646
C                4.63425        -4.04488        1.356836
H               5.053748        -3.05401        1.547774
H               4.504078        -4.53997        2.322403
C               5.624137        -4.83855        0.540085
O               5.380887         -5.3419        -0.53735
O               6.799046        -4.91656        1.153056
C               7.825496        -5.65929        0.459061
H               7.503928        -6.68925        0.317521
H               8.033872        -5.19266         -0.5017
H               8.697659        -5.61489         1.10339
N                -0.5601         1.68989        0.418123
N               -1.77838        -0.11457        2.260245
N               -3.38674        1.687792        0.676273
C               0.525408        1.611961         -0.5834
C                -1.3393        2.927434        0.247319
C               -0.04258        1.538072        1.788531
H               -0.81687        3.790215        0.671383
H               -1.45414        3.095353        -0.82702
C               -2.71503        2.832796        0.862775
H               0.264578        2.501474        2.206289
C                -1.0061        0.865152        2.744814
H               0.845834        0.902344        1.736051
H               0.969698        0.621177        -0.50928
H               0.067952        1.693056        -1.56717
C               -2.58508        -0.79217        3.085659
C                -2.6502        -0.52746        4.447122
C                -1.8559        0.497262        4.957136
C               -1.02404        1.205171        4.095402
H               -3.19799        -1.56275        2.632749
H                -3.3131        -1.10047         5.08106
H               -1.88741        0.744735        6.010802
H               -0.39598        2.010219        4.455203
C               -4.60541        1.557676        1.214434
C               -5.22435        2.574944         1.93039
C                -4.5368        3.771872        2.107818
C               -3.25866        3.899476         1.57297
H               -5.09563         0.60208        1.081128
H               -6.21207        2.421637        2.343534
H               -4.98122        4.586264        2.666079
H               -2.68045        4.804708        1.707842
C               1.611527        2.674925        -0.43408
H               1.194802        3.683267        -0.51616
H               2.099861        2.609567        0.542537
C               2.663481         2.50396         -1.5119
O               2.583491        1.626857        -2.37682
N               3.702427        3.365332        -1.48138
H               4.409654        3.258973         -2.1987
C               3.897083        4.425599        -0.51858
H                3.09114        5.163762        -0.55364
H               3.959961        4.043239        0.503487
C                5.19392        5.136742        -0.82633
O               5.937656        4.845441         -1.7393
O               5.413896        6.122384        0.034714
C               6.629216        6.877132        -0.16568
H               6.618339        7.339709        -1.15067
H               6.627814        7.633599        0.612822
H               7.492188        6.222047        -0.06319
Zn              -2.05758        -0.03164        0.075016
      95
B2B mer
N               -2.11489        1.075423        0.884954
N               -0.13536        -0.64272        1.628016
N               -1.21644        2.296825        -1.38256
C               -2.98351        0.163612        0.105366
C               -2.45082        2.490446        0.698323
C               -2.07873        0.684214        2.293262
H               -3.47349        2.726725        1.005611
H               -1.77506        3.079509        1.323483
C               -2.24503        2.876718        -0.74722
H               -3.06904        0.401537        2.663236
C               -1.12448         -0.4713        2.512953
H               -1.75416        1.536751        2.890828
H               -2.75491        -0.85026         0.43698
H               -2.71069        0.231513        -0.94674
C               0.712333        -1.66837         1.79404
C               0.627663        -2.54903        2.862374
C               -0.39056        -2.36121        3.795185
C               -1.28482         -1.3139        3.612234
H               1.477523         -1.7879        1.039446
H               1.337325        -3.36019        2.952009
H               -0.49318        -3.02871        4.641451
H               -2.10448          -1.146        4.299545
C               -1.00897        2.585602        -2.67256
C               -1.79961        3.482981        -3.37939
C               -2.85712        4.098909        -2.71606
C               -3.08955        3.782788        -1.38139
H               -0.18805        2.075858        -3.15673
H               -1.59055        3.682017        -4.42166
H               -3.49901        4.801418        -3.23265
H               -3.91517         4.21914         -0.8334
C               -4.48723        0.416842         0.25081
H               -4.79541        0.455923        1.297269
H               -4.76474        1.366881        -0.21547
C                 -5.256        -0.66331        -0.48176
O               -4.86281        -1.14024        -1.55059
N               -6.40712        -1.05582        0.093123
H               -6.71043        -0.64342        0.964702
C               -7.26871        -2.02575        -0.53928
H               -7.58355        -1.68991         -1.5305
H               -6.76153        -2.98557          -0.663
C                -8.4968        -2.23413        0.311444
O               -8.70966         -1.6669        1.363275
O               -9.31858        -3.11815        -0.24085
C               -10.5388        -3.38664        0.484056
H               -10.3033         -3.7854        1.468743
H                -11.122        -2.47239        0.576302
H                 -11.07        -4.12212        -0.11166
N               2.140475        1.049124         -0.9352
N               1.121898        2.422486         1.19706
N                0.19339        -0.78499        -1.58603
C               3.047464         0.25867        -0.07741
C               2.119104        0.540597        -2.30701
C               2.388823        2.492058         -0.8704
H               3.120657        0.292123        -2.67075
H               1.732634        1.323594        -2.96045
C               1.233431        -0.68291        -2.42416
H               3.398614        2.764187        -1.19107
C               2.147705        2.981418        0.536851
H               1.683258        2.982424        -1.54645
H               2.767225        0.409095        0.964508
H               2.871348        -0.79153        -0.31494
C               0.893563         2.80075        2.459909
C               1.655418        3.762639        3.111911
C               2.707425        4.354986         2.42042
C                2.96336        3.949415        1.114509
H               0.079374        2.312016        2.973779
H               1.427059        4.027869        4.135299
H               3.326962         5.10658        2.893346
H               3.786689        4.363289        0.546217
C               -0.60533        -1.85817        -1.67118
C               -0.41696        -2.86383        -2.60845
C               0.656095        -2.75378        -3.48979
C                1.49777        -1.65251        -3.38989
H               -1.41647        -1.91371        -0.95845
H               -1.09069        -3.70938        -2.63681
H               0.841201        -3.51991        -4.23199
H                2.35573        -1.53928        -4.04057
C               4.538608        0.575181        -0.24539
H               4.846302        0.530062        -1.29126
H                4.76098        1.577629        0.130724
C               5.348995        -0.39288        0.590052
O               5.045895        -0.66127         1.75684
N               6.423388        -0.93598        -0.00948
H               6.657094        -0.69541        -0.96294
C               7.299894        -1.84242         0.69239
H                 7.7437        -1.36723        1.570986
H               6.761231         -2.7294        1.034213
C                8.40949        -2.27344        -0.23412
O               8.537576        -1.88605        -1.37741
O               9.230767        -3.12823        0.362178
C               10.34097        -3.59695        -0.43371
H               10.88352        -4.28399         0.20792
H               9.970587        -4.10888        -1.31956
H               10.97169        -2.75679        -0.71743
Zn              -0.01694        0.853792        -0.05534
      95
B2B trans-fac
N               -2.13246        0.459695        -0.63397
N               0.317335        0.621015         -2.0655
N               -0.34352        2.554599        0.015616
C               -2.89262        -0.65058        -0.01927
C               -2.63726        1.775109        -0.20152
C               -2.11091        0.355406        -2.10114
H               -3.53463        2.059489        -0.75771
H               -2.90567        1.698973        0.854124
C               -1.59679        2.863007        -0.34447
H               -2.95316         0.89539        -2.54322
C               -0.82387        0.840652        -2.72978
H                -2.2299        -0.69762        -2.36833
H                -2.4496        -1.57974        -0.37132
H               -2.73268        -0.60676        1.056345
C               1.472292        0.957664        -2.65354
C               1.542992        1.530935        -3.91748
C               0.354031        1.778751        -4.59772
C               -0.84816         1.42837        -3.99369
H               2.376438        0.765666        -2.09167
H               2.504592        1.782625         -4.3444
H               0.362383        2.238677        -5.57803
H               -1.79642        1.602485        -4.48677
C               0.608026        3.491886        -0.05682
C               0.348439        4.788744        -0.48348
C               -0.95201        5.113646        -0.85943
C               -1.93956        4.135357        -0.79242
H               1.608078        3.189682        0.228858
H               1.148912        5.515016        -0.52646
H               -1.19259         6.11057        -1.20674
H               -2.96078        4.344354        -1.08465
C                -4.3898        -0.65235        -0.31747
H               -4.87467        0.242613        0.082396
H               -4.58001        -0.66514        -1.39577
C               -5.03999        -1.87524        0.300222
O               -4.38679        -2.73458         0.89916
N               -6.37785        -1.98498        0.162951
H               -6.81411        -2.80311        0.570447
C               -7.24827         -1.0449         -0.5059
H               -7.23633         -0.0626        -0.02592
H               -6.97729        -0.91133        -1.55627
C               -8.66361         -1.5715        -0.44972
O               -8.98798        -2.61025        0.086702
O               -9.50725        -0.74881        -1.05938
C               -10.8949        -1.15105        -1.05334
H                -11.006        -2.10154        -1.57144
H               -11.2497         -1.2339        -0.02798
H               -11.4236         -0.3629        -1.57955
N               1.857274        0.057019        1.474058
N               0.463244        -1.76937        -0.03483
N               -0.52272        0.783175        2.648367
C               2.980284        0.261135         0.53636
C               1.909344        1.005861        2.588152
C               1.764462        -1.32791        1.960984
H               2.693081        0.739022        3.304604
H               2.154269        1.990109        2.179018
C               0.591028        1.095328        3.319987
H               2.704416        -1.67072        2.400071
C               1.344618         -2.2568        0.848676
H               1.004397         -1.3597          2.7455
H               2.885894        -0.48404        -0.25579
H               2.850091        1.244894        0.087846
C               0.066979        -2.54544        -1.05053
C               0.510246        -3.85129        -1.21329
C               1.414211        -4.36484        -0.28658
C               1.846948         -3.5515        0.755338
H               -0.62238        -2.10334        -1.75711
H               0.159379        -4.44091        -2.04931
H               1.787453        -5.37657        -0.38254
H               2.566364        -3.90207          1.4842
C               -1.69615        0.879304        3.289815
C               -1.81158        1.296271         4.60917
C               -0.64973        1.624414        5.303532
C               0.570662        1.514913        4.649822
H               -2.58161        0.609001        2.731355
H               -2.78651        1.352824        5.074285
H               -0.69377        1.948361        6.335782
H               1.501747        1.743147        5.153474
C               4.379101        0.179698         1.15627
H               4.522312        0.986903        1.879668
H               4.544697        -0.76747         1.67022
C               5.419197        0.373594        0.072597
O               5.303776        1.241098        -0.79852
N               6.483231        -0.44746        0.126693
H               6.553056         -1.1508        0.849838
C               7.574373        -0.32967        -0.81071
H               8.023065        0.666038        -0.77456
H               7.237133        -0.50251        -1.83599
C               8.630655        -1.35247         -0.4726
O               8.543129        -2.15551        0.433123
O               9.668157        -1.26395        -1.29553
C               10.73289        -2.21488        -1.07385
H               11.14851        -2.07952        -0.07723
H               10.35284        -3.22785        -1.19154
H               11.47707        -1.99305        -1.83206
Zn              -0.03447         0.37732        0.285639
     101
B3A cis-fac
N               -0.21598        -1.11926        1.451782
N               -1.41715        -2.17942        -0.88845
N               -3.02405        -1.14164        1.289741
C               1.017687        -0.32605        1.661527
C               -1.03459        -1.12043        2.675809
C               0.106183        -2.48729        1.005912
H               -0.58248        -1.73789        3.457429
H               -1.08322        -0.09086        3.040651
C               -2.43389        -1.61231        2.398008
H               0.126742        -3.18617        1.847418
C               -0.80804        -3.03992        -0.06857
H                1.11233        -2.47445        0.577549
H               1.564432         -0.3302        0.717892
H               0.715507          0.7044        1.859653
C               -2.16689        -2.64209        -1.89817
C               -2.33477        -3.99718        -2.14185
C               -1.70831        -4.90164         -1.2853
C               -0.93751        -4.41858        -0.23445
H               -2.64722        -1.89422        -2.51845
H               -2.94675        -4.32963        -2.96928
H               -1.82434        -5.96822        -1.43226
H               -0.44066        -5.09177        0.452953
C               -4.25117        -1.57304        0.975773
C               -4.96039        -2.46486        1.771174
C               -4.35928        -2.93644        2.934579
C               -3.07182        -2.51091        3.248105
H               -4.67214        -1.20475        0.049134
H               -5.95098        -2.78239        1.475382
H               -4.87669        -3.63649        3.578576
H               -2.55732         -2.8723        4.129352
C               1.940216        -0.83265         2.77652
H               1.587657        -0.49325        3.752666
H               1.949966        -1.92568        2.792943
C               3.378002        -0.35294        2.546097
H               3.754136        -0.75935        1.604639
H               4.019569        -0.71739         3.35187
C               3.489478        1.159818        2.547642
O               3.216634        1.820671        3.558928
N               3.918732        1.719578        1.402413
H               4.044032        1.130023        0.584923
C               4.154108        3.156141        1.266986
H               4.524956        3.503375        2.232317
C               5.215289         3.37994        0.195737
H               5.419755        4.447118         0.08909
H               6.147479        2.871429        0.452546
H               4.868165        3.001329        -0.77015
C               2.862431        3.899372        0.933196
H               2.514537        3.615449        -0.06334
H               2.082209         3.66424        1.660449
H               3.032022        4.979324        0.943138
N               -0.30419        0.854418        -1.70151
N               -1.34035        1.869066        0.762661
N               -3.10606        1.102764        -1.35539
C               0.765532        -0.07577        -2.13413
C               -1.17935        1.194895        -2.83617
C               0.267454        2.051765        -1.05888
H               -0.70449         1.92731        -3.49527
H                -1.3429        0.278339        -3.40932
C               -2.52312        1.721706        -2.39161
H               0.551244        2.803186        -1.80127
C                -0.6335        2.689981        -0.02343
H               1.177363        1.735892        -0.53929
H               1.257238        -0.44127        -1.23236
H               0.279369        -0.92914        -2.60948
C               -2.08761        2.378948        1.747993
C               -2.15378        3.742457         2.00422
C               -1.42919        4.603201        1.183163
C               -0.66064        4.071464        0.151961
H               -2.65247        1.668241        2.339696
H               -2.76626         4.11341        2.814769
H               -1.46474        5.673772        1.341434
H               -0.08616        4.709291        -0.50788
C               -4.29467        1.543812        -0.92709
C               -4.96883        2.600225        -1.52808
C               -4.37271        3.231568        -2.61561
C               -3.12648        2.790376         -3.0492
H               -4.71489        1.044527        -0.06359
H                -5.9282        2.918479        -1.14325
H                -4.8615        4.062696        -3.10791
H               -2.61844        3.267805        -3.87725
C               1.808765        0.519705        -3.07863
H               1.356201        0.760486        -4.04315
H               2.223784        1.438811        -2.66253
C               2.950352        -0.47151        -3.29778
H               2.575203        -1.41509        -3.70211
H               3.657656        -0.06539        -4.02695
C               3.734908        -0.72985        -2.02099
O               3.879757        0.152511         -1.1608
N               4.276781         -1.9529        -1.91083
H               4.097887        -2.62009        -2.65012
C               5.121485        -2.39068        -0.80096
H               5.402226        -1.48829        -0.25921
C               4.340578        -3.32061        0.125027
H               4.050618        -4.23055        -0.40862
H               4.954598        -3.60435        0.983151
H               3.435913        -2.83136        0.493044
C               6.369152        -3.07016        -1.35507
H               7.011777        -3.40031        -0.53634
H               6.094426        -3.94807        -1.94757
H               6.936784        -2.38614        -1.98945
Zn              -1.60799        -0.13602        -0.12717
     101
B3A mer
N               1.273967         1.15338         -0.3153
N               -1.38543        1.592535        -1.20129
N               2.315981        3.949568        -1.43114
C               2.509056        0.360067        -0.17238
C               1.386191        2.500439        0.290353
C               0.957748        1.210771        -1.74994
H               0.442434        3.018713        0.117064
H               1.495318        2.374158        1.366555
C               2.511415        3.374175         -0.2348
H                0.90805        0.179259        -2.11009
C               -0.36407        1.878937        -2.02376
H               1.738828        1.719562        -2.32182
H               2.304132        -0.61638        -0.62167
H               3.317126        0.820902         -0.7617
C                 -2.575        2.176045        -1.41328
C               -2.80458        3.050456        -2.46641
C                -1.7548        3.329152        -3.33761
C               -0.51685        2.740516        -3.10732
H               -3.36217        1.915204        -0.72054
H               -3.78241        3.495107        -2.59426
H               -1.89439         4.00303         -4.1736
H               0.333128        2.949011        -3.74369
C               3.283151         4.72347        -1.93021
C               4.483712        4.977017          -1.271
C               4.677895        4.398962        -0.02094
C               3.677242        3.586454        0.505387
H               3.086712        5.170031        -2.89884
H               5.230844        5.616315        -1.72288
H               5.588285        4.579498        0.537388
H               3.793056        3.136166        1.482614
C               2.989805        0.162272        1.259861
H               3.180262        1.114387        1.751653
H               2.228364         -0.3554        1.843727
C               4.296422        -0.64049        1.281157
H               5.066773        -0.11625        0.710524
H               4.646886        -0.73387        2.311657
C                4.09118        -2.04634        0.753925
O               3.258322        -2.80284        1.271464
N               4.838038        -2.41025        -0.30312
H               5.525763        -1.75954        -0.65667
C               4.777771        -3.74224        -0.90296
H               3.737102        -4.06469        -0.84025
C               5.655913        -4.72442        -0.13001
H               5.357807        -4.76432        0.919755
H               5.567042        -5.72748        -0.55441
H                6.70408        -4.41636        -0.18519
C               5.197687        -3.64031        -2.36389
H               5.141909        -4.62232        -2.83747
H               4.548483        -2.95337        -2.91189
H               6.228986        -3.28303        -2.44185
N               -0.89129        -1.54483        1.939836
N               -0.72802        -1.66168        -0.81582
N               -1.07373        1.209266        2.244325
C               -2.14289        -2.30481        2.178201
C               -0.39315        -0.94912         3.18853
C               0.085656        -2.46094         1.32873
H               -0.75869        -1.50348        4.058663
H               0.695852        -1.01562        3.209986
C               -0.76887        0.511911        3.343897
H               0.121096        -3.41902        1.859186
C               -0.23857        -2.70216        -0.12804
H                1.08147        -2.02243        1.385838
H               -1.91198        -3.11359         2.88163
H               -2.41455        -2.77797        1.231036
C               -1.02097        -1.80461         -2.1148
C               -0.82165        -2.99803        -2.79445
C               -0.29853        -4.08003          -2.089
C               -0.00827        -3.93344        -0.73646
H               -1.42254        -0.93169        -2.61578
H               -1.07257        -3.07258        -3.84389
H                -0.1287         -5.0279        -2.58407
H               0.385095        -4.75534        -0.15192
C               -1.40474        2.505061        2.351316
C               -1.43134         3.16812        3.567724
C               -1.10097        2.450431        4.717369
C               -0.76976        1.106214        4.605424
H               -1.65334        3.013444        1.427799
H               -1.70634        4.213224        3.610628
H               -1.11149        2.931217        5.687479
H               -0.52294        0.513412        5.477276
C               -3.32154        -1.46532        2.698337
H               -3.63937         -1.8367        3.673193
H               -3.02809        -0.42548        2.835313
C               -4.51326        -1.51141        1.747285
H               -4.88461        -2.53196        1.626813
H               -5.33873        -0.90935        2.139854
C                 -4.149        -0.94338        0.395344
O               -3.20317        -0.13155        0.268799
N               -4.89002        -1.31448        -0.64348
H               -5.66953        -1.93712        -0.46788
C               -4.74677        -0.76879        -1.99626
H               -3.72154        -0.40798         -2.0711
C               -5.71438        0.394647        -2.19839
H               -5.55176        1.170994        -1.44761
H               -5.57372        0.832757         -3.1892
H               -6.74717         0.04381         -2.1186
C               -4.97845        -1.88425        -3.00747
H               -5.99419         -2.2797        -2.91446
H               -4.85573        -1.49641         -4.0205
H               -4.27007        -2.70218        -2.85849
Zn              -1.08502        0.113323        0.381788
     101
B3A trans-fac
N               -1.32416         0.43213        -1.77727
N               0.592083        -1.36799        -0.97748
N               0.564565        2.486678        -1.93755
C               -2.48524        -0.30343        -1.21367
C               -1.74087        1.739284        -2.29761
C               -0.62211        -0.34516        -2.81136
H               -2.33579        1.623968        -3.20914
H               -2.38154        2.206681        -1.54433
C               -0.58282        2.664538         -2.5973
H               0.122297        0.304538        -3.27715
C               0.091957        -1.53159        -2.20867
H               -1.30327        -0.68185        -3.59704
H               -2.11537        -1.27279        -0.86976
H               -2.81963        0.253384        -0.33905
C               1.237528        -2.38167        -0.38751
C               1.429226        -3.60559        -1.01431
C               0.920876        -3.77708        -2.30029
C               0.236001        -2.72839        -2.90506
H               1.602113        -2.20076        0.616718
H               1.956393        -4.40029        -0.50423
H               1.046332        -4.71902        -2.81925
H               -0.18951        -2.82882        -3.89524
C               1.578163        3.322187        -2.19948
C               1.492423        4.371218        -3.10666
C               0.290934        4.558117        -3.78626
C               -0.75983        3.685756        -3.53349
H               2.503062        3.145961        -1.66456
H               2.346202         5.01383        -3.27588
H               0.179577        5.359348        -4.50621
H               -1.70658         3.78198        -4.05044
C               -3.67771        -0.52591         -2.1452
H               -4.13299        0.425684        -2.42244
H               -3.36035         -1.0284        -3.06114
C               -4.71957        -1.40706        -1.45846
H               -5.47683        -1.72946        -2.17933
H               -4.24501        -2.31655         -1.0785
C               -5.43686         -0.7037        -0.31802
O               -5.25769        0.496276        -0.07379
N               -6.28015        -1.44639        0.430536
H               -6.79104        -0.92318        1.132483
C               -6.75235        -2.80853        0.169279
H               -5.95519        -3.34567         -0.3425
C               -8.00007        -2.79081        -0.71203
H               -8.81144        -2.26418        -0.20167
H               -7.80055        -2.28544        -1.65964
H               -8.32992        -3.81055        -0.92483
C                 -7.026        -3.49021         1.50556
H                -7.7969        -2.94488        2.058346
H               -7.38265        -4.50875        1.340854
H               -6.12171        -3.53093        2.116479
N               1.916332        1.025121        1.161884
N               -0.36516        -0.48938        1.895771
N                 -0.605        2.323751         1.11293
C               3.132587        0.752823        0.357333
C               1.799431        2.466315        1.452135
C               1.917224        0.225203         2.40069
H               2.478496        2.764019        2.255538
H               2.089162        3.010058         0.55041
C                0.39173        2.881143        1.812869
H               2.392909        0.769202        3.220849
C               0.546488        -0.23691        2.842139
H               2.514105        -0.67268        2.219053
H               3.172347        -0.32706        0.201524
H               2.992466        1.216483        -0.62066
C               -1.55399        -0.99151        2.257391
C               -1.88635        -1.26198        3.577626
C               -0.94488        -0.98416        4.566089
C                0.28925        -0.46484        4.193318
H               -2.26277        -1.17727        1.461281
H               -2.85965        -1.66752        3.818937
H               -1.16985        -1.16674        5.609361
H               1.049216        -0.23566         4.92959
C               -1.86658        2.694019        1.361364
C               -2.19052        3.652185        2.313546
C                -1.1581        4.233835        3.044308
C               0.152625        3.839425        2.794154
H               -2.63982        2.205402         0.78214
H               -3.22467        3.922902        2.478027
H               -1.37014        4.977048        3.802592
H               0.982449        4.260969        3.346859
C               4.436172        1.245204        0.989105
H               4.500322        2.332674        0.916756
H               4.470054        0.977347        2.047102
C               5.645896        0.624274        0.293348
H               5.596016        0.773183        -0.78843
H               6.561982        1.107117        0.646224
C               5.776963        -0.85409        0.619019
O               5.523604        -1.29361        1.747029
N               6.218273         -1.6413        -0.37871
H               6.379375        -1.22895        -1.28716
C               6.456116        -3.07526        -0.21596
H               6.860458        -3.21461          0.7876
C               5.148196        -3.85397        -0.34032
H                4.72651        -3.72372         -1.3411
H               5.320911        -4.92002        -0.17215
H                4.42369        -3.50025        0.395996
C               7.481399        -3.52299        -1.24945
H               8.419814        -2.97575        -1.13388
H               7.685324         -4.5891        -1.13428
H               7.101622        -3.35676         -2.2622
Zn              0.056036        0.545727        -0.03861
     101
B3B cis-fac
N               -0.68853        -1.33191        1.496644
N               -1.89297        -2.32439        -0.88367
N               -3.50758        -1.32571        1.279836
C               0.570819        -0.59445        1.760898
C               -1.54239        -1.32188        2.699378
C               -0.41087        -2.70446        1.031195
H               -1.11066        -1.93715        3.493867
H               -1.59302        -0.28857        3.052623
C               -2.93485        -1.81437        2.388863
H               -0.40551        -3.41182        1.865468
C               -1.35945        -3.21217        -0.03664
H               0.591172        -2.71391        0.593303
H               1.146493        -0.61437        0.835336
H               0.308762        0.445668        1.963187
C               -2.68514        -2.75232        -1.87544
C               -2.97111        -4.09559        -2.07585
C               -2.42219         -5.0247        -1.19406
C               -1.60823        -4.57794        -0.15895
H                -3.1088        -1.98742        -2.51523
H               -3.61519        -4.39857        -2.89006
H               -2.63269        -6.08091        -1.30617
H               -1.17217        -5.26977        0.550673
C               -4.71969        -1.76908        0.931129
C                -5.4324        -2.68954        1.691572
C                -4.8501        -3.17761        2.857502
C               -3.57552        -2.74075        3.206873
H                -5.1297        -1.38692        0.004826
H               -6.41143        -3.01534        1.367463
H               -5.37091        -3.89874        3.474899
H               -3.07364        -3.11502        4.090071
C               1.428219        -1.16817        2.896112
H               1.086468        -0.79906        3.865067
H               1.345968        -2.25749        2.913417
C               2.907787        -0.81887        2.699021
H               3.254044        -1.21617         1.74134
H               3.499871        -1.28261         3.49131
C               3.168938        0.671982        2.779538
O               2.970233        1.306936        3.819396
N               3.666805        1.239777        1.660424
H               3.654307        0.727717        0.784173
C               3.939999         2.64759        1.575011
H               4.746229        2.824071        0.863328
H               4.258097        3.020141        2.550408
C               2.727778        3.451883        1.147013
O               1.589042        3.042098        1.116059
O               3.079915        4.694412        0.809372
C               2.005619        5.557726        0.387564
H               1.290093        5.686023        1.198229
H               2.475185        6.505127        0.139905
H               1.514284         5.13548         -0.4876
N               -0.70804        0.665856        -1.74085
N               -3.48593        0.761981        -1.37137
N               -1.72185         1.78345        0.690174
C               0.475046        -0.17317        -2.04253
C               -0.30679        2.010615        -1.28485
C               -1.60882        0.728409        -2.90591
H               -0.22395        2.703953        -2.12676
H               0.680578        1.929053        -0.82358
C               -1.21847        2.609039         -0.2355
H               -1.19709        1.368753        -3.69134
C               -2.97874        1.231508         -2.5198
H               -1.70018        -0.28501         -3.3058
H               1.048417        -0.25107        -1.12109
H               0.111223        -1.17018        -2.30001
C               -4.67509        1.213081        -0.95659
C               -5.43204        2.120263        -1.68827
C               -4.92113        2.585245        -2.89665
C               -3.66966        2.142247         -3.3143
H               -5.02513        0.849301        0.000811
H               -6.38868        2.454909        -1.31077
H               -5.47812          3.2962        -3.49389
H               -3.22239        2.502394          -4.232
C                -2.4578        2.284897         1.68967
C               -2.72015        3.642747        1.815911
C               -2.21729        4.503885        0.842493
C               -1.45921        3.980547        -0.19914
H               -2.85478        1.569891        2.400072
H               -3.31579        4.006452        2.642171
H               -2.41766        5.567123        0.892165
H               -1.05431        4.617845          -0.975
C               1.383901        0.351672        -3.15418
H               0.883111        0.275123        -4.12148
H               1.625519        1.402593        -2.98549
C               2.680833        -0.45174        -3.21428
H               3.264368        -0.15636        -4.09129
H               2.475704        -1.52119        -3.31948
C               3.566602        -0.23776        -2.00053
O               3.410052        0.703018        -1.20969
N               4.561982        -1.12655        -1.84165
H               4.697918        -1.86614        -2.51887
C               5.554177        -0.96671         -0.8049
H               5.969687        0.044019        -0.81333
H               5.131922        -1.14122         0.18878
C               6.672579        -1.95486        -1.02583
O                6.69817        -2.77389         -1.9212
O               7.623756        -1.81492        -0.11106
C                8.74001        -2.72527        -0.21302
H               9.403835        -2.45905        0.603627
H               8.390453        -3.75027        -0.10385
H               9.238326        -2.59527        -1.17169
Zn              -1.93326        -0.27642        -0.08423
     101
B3B mer
N               -2.00498        1.259999        1.583948
N               0.184629        -0.36746         1.93323
N               -1.85577        1.933324         -1.0756
C               -3.10973        0.283063         1.47804
C                -2.4015        2.612369        1.178021
C               -1.38281         1.22619        2.907932
H               -3.25501        2.996453        1.742243
H               -1.55243        3.276114        1.359154
C               -2.71174        2.612924         -0.2985
H               -2.11764        1.196981        3.717174
C               -0.46099         0.03363        3.036237
H               -0.80247         2.13985        3.040003
H                -3.3419        0.149553        0.417639
H                -2.7262        -0.67063        1.847943
C               0.998074        -1.42966        2.008267
C               1.223877        -2.12206        3.189831
C               0.567752        -1.69584        4.342071
C                -0.2947        -0.60873        4.261056
H               1.475112        -1.73857        1.088848
H               1.890231        -2.97389        3.197998
H               0.713506        -2.21117        5.283033
H               -0.84401        -0.25966        5.126177
C               -2.07869        1.882066        -2.39322
C               -3.16156        2.510404        -2.99724
C               -4.04909        3.218052         -2.1926
C               -3.82223        3.267411        -0.81999
H               -1.37006         1.31783        -2.98284
H               -3.30161        2.435618        -4.06716
H                -4.9095        3.713863        -2.62397
H               -4.49614        3.792328        -0.15493
C               -4.38456         0.63825         2.24779
H               -4.15117        0.865615        3.289384
H                -4.8715        1.514056        1.815729
C               -5.36896        -0.53265        2.212015
H               -4.88453        -1.45762        2.533965
H               -6.19592        -0.33582        2.900288
C               -5.99749        -0.70469        0.844843
O               -6.47815        0.244714        0.223056
N               -6.01137        -1.96372        0.345417
H               -5.73675        -2.72217        0.952253
C               -6.81353        -2.27403        -0.80805
H               -6.64932        -1.53633        -1.59236
H               -6.53022        -3.25281        -1.19663
C               -8.29607        -2.30709        -0.47373
O               -8.76039        -2.27097        0.644094
O               -9.03024        -2.41154        -1.58112
C               -10.4558        -2.50957        -1.38148
H               -10.6888        -3.40595        -0.80932
H               -10.8192        -1.62584        -0.86043
H               -10.8846        -2.57081        -2.37678
N               1.523893        0.627272        -1.49503
N               1.227105        2.603628        0.387139
N               -0.53965        -1.14916        -1.07227
C               2.671667        0.049894        -0.75963
C                1.11972        -0.23201        -2.60711
C               1.735247        2.012902         -1.9142
H               1.981306        -0.63431        -3.14917
H               0.545393        0.362375        -3.32067
C               0.252317        -1.37568        -2.12743
H               2.580785        2.122943         -2.5997
C               1.940698        2.896714        -0.70953
H               0.835075        2.339807        -2.44168
H               2.478295        -1.02162        -0.67614
H               2.670322        0.457739        0.254139
C               1.388197        3.364262        1.476943
C               2.249447        4.453883        1.518755
C               2.981129        4.764533        0.376097
C               2.830608        3.966727        -0.75254
H               0.815448        3.089766        2.350999
H               2.341926        5.033309        2.427289
H                3.66527        5.603807        0.367819
H               3.393574        4.157147         -1.6576
C               -1.34295        -2.13138        -0.64025
C               -1.39918        -3.37928        -1.24492
C               -0.57502        -3.61841        -2.34229
C               0.264855        -2.60403        -2.78683
H               -1.95254        -1.90856        0.224577
H               -2.06367        -4.13955        -0.85693
H               -0.57951        -4.58198        -2.83619
H               0.930595         -2.7534        -3.62751
C               4.054615        0.262681        -1.37782
H               4.082908        -0.09292        -2.41109
H               4.314918        1.322275         -1.3851
C               5.077458         -0.4921        -0.53494
H               4.999065        -0.17481        0.511318
H               4.878398        -1.56712        -0.55135
C                6.51051         -0.2429        -0.96204
O                6.84973        0.704374        -1.67526
N               7.408584        -1.12238        -0.47361
H               7.106746        -1.87947        0.124907
C               8.825433        -0.95493        -0.68577
H               9.094115        -1.08204        -1.73764
H               9.154398         0.04167        -0.38135
C               9.572729        -1.98046        0.129696
O               9.043781        -2.81043        0.840676
O               10.88558        -1.86278        -0.02797
C               11.69477        -2.80159        0.713251
H               12.72133        -2.56137        0.456015
H               11.52583        -2.67166        1.780432
H               11.44976        -3.81843        0.413161
Zn              -0.25481        0.795626         0.06964
     101
B3B trans-fac
N               -0.97951        1.128871        -1.64298
N               1.833541        0.859093        -1.47045
N               0.409116        2.898226        0.053719
C               -2.13884        0.202603        -1.63766
C               -1.41572        2.533637        -1.52019
C                -0.1649        0.934131        -2.85641
H               -0.53858        1.543841        -3.68349
C               1.305568        1.212832        -2.64794
H               -0.25965        -0.11183        -3.15781
H               -1.69759        2.945041        -2.49252
H                -2.3053        2.560556         -0.8884
C                -0.3681        3.427829        -0.89729
H               -1.74133        -0.81178        -1.70167
H               -2.62136        0.298798        -0.66712
C               3.151505        1.002928          -1.285
C               3.999787        1.510516        -2.26177
C               3.448136        1.895119        -3.48109
C               2.079711        1.743824        -3.67783
H               3.540109        0.701803        -0.32063
H               5.058528         1.60671        -2.06273
H               4.072349        2.307544        -4.26391
H               1.609804        2.028394        -4.61085
C                1.32674        3.665699        0.654521
C               1.495953        5.008887        0.346079
C                0.68443        5.567095        -0.63896
C                -0.2569        4.764685        -1.27429
H               1.948524        3.182687        1.398165
H                 2.2493        5.592038        0.858036
H               0.790323        6.608771        -0.91489
H               -0.89727        5.157834        -2.05364
C                -3.1655        0.422311        -2.74973
H               -3.42792        1.477575        -2.83053
H               -2.75444        0.101996        -3.70945
C               -4.42989        -0.38006        -2.45334
H               -5.09631         -0.3847        -3.32214
H               -4.18295        -1.42523        -2.24582
C               -5.21259        0.201708        -1.28957
O                 -4.993        1.334779        -0.84624
N               -6.18388        -0.57037        -0.76092
H               -6.73007        -0.16668        -0.00947
C               -6.55869        -1.89556        -1.20053
H               -6.83675         -1.9125        -2.25713
H               -5.75469        -2.62059        -1.05064
C               -7.75085        -2.35595        -0.39453
O               -8.28793        -1.69991        0.473239
O               -8.13149        -3.57486        -0.75527
C               -9.26453        -4.11989        -0.04363
H                -10.137        -3.48849        -0.19985
H               -9.42311         -5.1055        -0.46909
H                 -9.034        -4.19137        1.017532
N               -1.51184        1.294209        1.871842
N               0.452266        -1.52175        0.080193
N               0.945326        0.100901        2.244617
C               2.423416        0.029799        2.183889
C                0.49873        1.058244         3.25679
C               0.330906         -1.2186         2.47701
H               2.672481        -0.68205        1.392649
H               2.774436        1.012338        1.857671
H               0.626653        0.655387        4.266953
H               1.123209        1.951355        3.181844
C               -0.94775        1.458029        3.074679
H               -0.73994         -1.0687        2.633059
C               0.522123        -2.11472        1.278965
H               0.730839        -1.69884        3.372744
C               0.630897        -2.25847        -1.02241
C               0.865355        -3.62649        -0.97805
C               0.923101        -4.24821        0.266899
C               0.756088        -3.47986        1.414229
H               0.589171         -1.7339        -1.96721
H               1.005118        -4.18111        -1.89593
H               1.110849        -5.31186        0.343153
H               0.819273        -3.91871        2.401678
C               -2.79451        1.663008         1.72932
C               -3.55132         2.21832        2.752662
C               -2.95496        2.395808        3.998424
C               -1.63472        1.999736        4.161899
H               -3.25094        1.507727        0.761907
H                -4.5813        2.494571        2.569423
H               -3.50945        2.821814        4.825206
H               -1.13084        2.099218         5.11531
C               3.142505        -0.35498          3.4786
H               3.037149        0.437633        4.221675
H               2.730247        -1.27142        3.903588
C               4.633948         -0.5768        3.195453
H               5.076052        0.313164        2.741377
H               5.159946        -0.77747        4.131128
C               4.818933        -1.78582         2.30165
O               4.405071        -2.90346        2.625033
N               5.431625        -1.57231        1.122002
H               5.775084        -0.65353        0.878687
C               5.614965        -2.64255         0.17208
H               4.654784        -3.06305        -0.13934
H                6.20586        -3.45647        0.599914
C               6.333283        -2.11499        -1.04435
O               6.716811        -0.97075        -1.17387
O               6.496498        -3.06573        -1.95624
C               7.194019        -2.67578        -3.15941
H               7.226122        -3.56911        -3.77474
H               6.647424        -1.88098        -3.66293
H               8.200463        -2.34492        -2.91066
Zn              0.245684        0.691239        0.199885
     115
I2A cis-fac
O               0.250136        -1.40463        1.333197
N               -0.02672         1.33405        1.696917
O                2.50477        0.926843        0.806298
N               -0.88624        -1.78299        3.247687
H               -1.29215        -1.36907        4.079053
C               -0.20328        -0.99548        2.423818
C               0.043811        0.436529        2.860361
H               -0.64118        0.742648        3.655804
H                1.05759        0.448567        3.270644
C               -1.37816        1.913922        1.523472
C               0.938079        2.428587        1.833947
H               0.892577        2.890012        2.825647
H               0.709015         3.19356        1.088067
C               2.336002        1.921388        1.535993
N               3.338184        2.618419        2.075702
H               3.072379        3.422226        2.633773
C               4.733355        2.438272        1.895733
C                5.29912        1.243462         1.44091
C               6.686211        1.152561        1.321145
C               7.507581        2.228211        1.652823
C               6.932582        3.413276        2.113587
C               5.551259        3.521488        2.235083
H               4.676446        0.399668        1.187856
H               7.121017        0.224806        0.968714
H               8.583059        2.143904        1.556438
H               7.556506        4.258333        2.378148
H               5.102426        4.442008        2.591825
C               -1.24064        -3.12976        2.913633
C               -0.25521        -4.10933        2.819476
C               -0.61991        -5.40766        2.468646
C               -1.95811        -5.71937        2.223013
C                 -2.937        -4.73062        2.326458
C               -2.57978        -3.42731        2.669122
H               0.778591         -3.8539        3.017688
H               0.140937        -6.17497        2.391663
H               -2.23696        -6.73017        1.951894
H               -3.97621        -4.96993         2.13461
H               -3.32554        -2.64303        2.739031
H               -1.58137        2.604611        2.350453
H               -1.35488        2.488074        0.596307
C               -2.45612        0.834068        1.448424
H               -2.09225        -0.02347        0.886715
H               -2.72827        0.480294        2.447385
C               -3.73721        1.262572        0.756551
O               -4.37579        0.456303        0.062289
N               -4.13631        2.529357        0.934047
H               -3.62264        3.125473        1.569489
C               -5.35973         3.07369        0.336788
H               -5.42784         2.65543        -0.66851
C               -5.22398        4.589309        0.258063
H               -5.13109        5.016839        1.261063
H               -4.34705        4.878343        -0.32634
H               -6.11087        5.017262         -0.2126
C               -6.58842        2.656777        1.142231
H               -7.49584        3.036697        0.666299
H               -6.65827        1.568971        1.203142
H               -6.53135         3.06472        2.155413
O                2.18916        -1.31217        -0.86875
N               -0.08995        -0.58946        -2.17484
O               0.485248          1.8556        -1.17644
N               3.000556        -2.36312        -2.71621
H               2.844115        -2.48767         -3.7103
C                2.15208        -1.54596        -2.09087
C               1.131213        -0.83199        -2.95589
H               1.582806        0.124272        -3.23723
H               0.912509        -1.38954        -3.87238
C               -0.93653        -1.81219        -2.19153
C                 -0.814        0.553586        -2.73687
H                -1.8776        0.467969        -2.51173
H               -0.71629        0.602667        -3.82647
C                 -0.329        1.852446        -2.12037
N               -0.85942        2.967353        -2.62517
H               -1.55044        2.847991        -3.35815
C               -0.69871        4.291188        -2.13569
C                -1.7745        5.165888        -2.30858
C               -1.67673        6.479771        -1.86024
C               -0.51016        6.924153        -1.23733
C               0.561547        6.046813        -1.07866
C               0.480473        4.729546        -1.52943
H               -2.68021        4.812859        -2.78908
H               -2.51503        7.152299        -1.99455
H                -0.4355        7.945321        -0.88494
H               1.476378        6.386775        -0.60866
H               1.321589         4.06197        -1.41741
C               4.111474        -3.07053        -2.19221
C               4.837147         -3.8429        -3.10661
C                5.94329        -4.57024        -2.68266
C               6.338229        -4.53402        -1.34465
C               5.611487        -3.76337        -0.44056
C                4.49787        -3.02793        -0.84891
H               4.532112        -3.86957        -4.14681
H               6.495777        -5.16403        -3.40042
H               7.199916        -5.10045        -1.01366
H               5.906231        -3.72798         0.60133
H               3.944239        -2.44055        -0.13487
H               -1.40426         -1.9104        -3.17715
H               -0.28325        -2.67284        -2.04696
C               -1.97665        -1.76529        -1.08353
H               -1.48138        -1.92389         -0.1219
H               -2.47343        -0.79655        -1.05083
C               -3.03516        -2.84021        -1.22146
O               -2.78232        -3.95293        -1.69761
N               -4.24373         -2.4905        -0.74665
H               -4.37221        -1.53775        -0.41574
C               -5.38861        -3.39841        -0.73602
H               -4.99389        -4.40078        -0.56198
C               -6.31817        -3.00454        0.406531
H               -7.17003        -3.68632        0.448589
H               -5.79796        -3.03817        1.366962
H                -6.7009        -1.99042        0.254275
C               -6.11442        -3.37193        -2.08023
H               -5.42998        -3.62296        -2.89318
H               -6.93531         -4.0935        -2.08321
H               -6.52689        -2.37574        -2.26491
Zn              0.788401         0.06081        -0.09339
     115
I2A mer
O               1.356641        0.649785        1.248684
N               2.282222        -1.35987         -0.2818
O               -0.16588        -2.14072        -1.35862
N               2.378822        -0.06081        3.146018
H               2.912202        -0.82112        3.552399
C               2.047059        -0.18404        1.854794
C               2.531531        -1.44877        1.161695
H               3.583189        -1.62831        1.398374
H               1.951492        -2.27598         1.57319
C               3.277993         -0.5134        -0.98667
C               2.132381        -2.68363        -0.89763
H               2.546426        -2.65618        -1.90893
H               2.659251        -3.46269        -0.34371
C               0.662643        -3.03027         -1.0846
N               0.337599        -4.32082         -1.0007
H               1.061705        -4.95866        -0.69145
C               -0.95576        -4.88087        -1.18149
C               -1.28065        -6.00535        -0.41985
C               -2.52682        -6.60683        -0.57188
C               -3.45029        -6.08892        -1.48013
C               -3.11338         -4.9707        -2.24211
C               -1.86729        -4.36165        -2.10303
H               -0.55944        -6.40021        0.286319
H                -2.7746        -7.47734        0.022706
H               -4.42021          -6.556         -1.5973
H               -3.81919        -4.56933        -2.95899
H               -1.60785        -3.50466        -2.70671
C               1.867032        0.893716        4.061917
C               1.781147         0.50517        5.402412
C               1.289758        1.392903        6.354604
C               0.876307        2.670933        5.976996
C               0.975793        3.055044        4.640921
C               1.473739        2.178767        3.676336
H               2.095964        -0.49104        5.691787
H               1.225925         1.08125        7.389877
H                0.48845        3.360661         6.71631
H               0.671059        4.049819        4.338441
H               1.559019         2.49423        2.647719
H               2.935201        -0.41585         -2.0162
H               3.245922        0.477465        -0.53454
C               4.705879        -1.05611        -0.95725
H               4.741661        -2.09267        -1.30347
H                 5.1145         -1.0405        0.055801
C                5.61182        -0.21203        -1.83665
O               5.191439        0.793703        -2.42122
N               6.900944        -0.59273        -1.93299
H               7.466178        -0.02931         -2.5578
C               7.522343        -1.80736        -1.40039
H               6.977201        -2.09133        -0.50078
C                 8.9639         -1.4854        -1.02267
H               9.520551        -1.15503        -1.90474
H               9.002452        -0.69536        -0.26985
H               9.454976        -2.37492        -0.62402
C               7.454009        -2.94513        -2.41684
H                6.41881        -3.16113        -2.69104
H               8.004297        -2.67245        -3.32167
H               7.899962        -3.85186         -2.0011
O               -0.36265        -1.42107        1.399005
N                -1.8881        0.271385        -0.15732
O               0.203997        1.910308        -0.82501
N               -1.90304        -1.48048        3.029992
H               -1.17667         -1.8497        3.635349
C               -1.52573          -1.201        1.781191
C               -2.53686        -0.64489        0.801255
H               -2.92885        -1.50482        0.252925
H               -3.37317        -0.15419        1.302488
C                  -2.72        0.257744        -1.39154
C               -1.82386         1.61479        0.439662
H               -2.78937        2.126604        0.368623
H               -1.56817        1.523731        1.500528
C               -0.72208        2.445736        -0.19756
N               -0.80956        3.765226        0.005181
H               -1.58563        4.085827         0.57291
C               0.155147        4.747539        -0.33896
C               0.985547        4.625856        -1.45551
C               1.900323        5.640912        -1.73458
C               1.985108        6.770688        -0.92265
C               1.139821        6.888865        0.180925
C               0.227974        5.880328        0.476152
H               0.918843        3.759718        -2.09627
H               2.545881        5.544431        -2.59909
H               2.698607         7.55299        -1.14942
H               1.191703        7.762704        0.818426
H               -0.42628        5.963449         1.33653
C               -3.19865        -1.26014        3.598501
C               -3.35963        -0.23915        4.533689
C               -4.61323        -0.02723        5.104012
C               -5.69474         -0.8277        4.733844
C               -5.52255        -1.84714        3.797479
C               -4.26907        -2.07229        3.230704
H               -2.51088        0.379622        4.801426
H               -4.74539        0.764647        5.830665
H               -6.66858        -0.65927        5.176716
H               -6.35943        -2.47278        3.513473
H               -4.11517        -2.86807        2.511644
H               -2.70156        -0.76209        -1.77304
H               -3.75069        0.504354        -1.10803
C               -2.26333        1.207479        -2.49571
H               -1.25969         0.94581        -2.83653
H               -2.26571        2.246979        -2.16504
C               -3.22083        1.042895        -3.66528
O               -3.33362        -0.04017        -4.24887
N               -3.94357        2.130856        -3.98348
H               -3.76497        2.991201        -3.48425
C               -4.92552        2.161546        -5.06701
H               -5.33841        1.155064          -5.137
C               -4.25763        2.527459         -6.3903
H               -4.98996        2.508596         -7.2011
H               -3.83173        3.533186        -6.33214
H               -3.45853        1.822012        -6.62743
C                -6.0288        3.147328        -4.70214
H               -6.78026        3.174571        -5.49355
H               -6.51834        2.861646        -3.76853
H               -5.61927        4.155523        -4.58749
Zn              0.268889        -0.27305        -0.40659
     115
I2A trans-fac
O               1.160603        -0.52237        -1.03945
N               -1.07578        0.735473        -2.02471
O               -1.79723        -1.50062        -0.70221
N               2.146687        -0.66331        -3.07359
H               1.989743        -0.54481        -4.06866
C               1.114813        -0.38527        -2.27557
C               -0.16383        0.061161        -2.96168
H               0.059618         0.69392        -3.82513
H               -0.63094        -0.85149        -3.34284
C                 -1.023        2.206836        -2.16333
C                -2.4448        0.247724        -2.21758
H               -3.13417        0.894297        -1.66931
H               -2.73749        0.249816         -3.2719
C               -2.56285        -1.14506        -1.62094
N               -3.53504        -1.91188        -2.11438
H               -4.07863        -1.50498        -2.86706
C               -3.96616        -3.19437        -1.69317
C               -3.25764        -3.99369        -0.79152
C               -3.77016        -5.24512        -0.44844
C               -4.96593        -5.70701        -0.99284
C               -5.65973        -4.90494        -1.90012
C               -5.16464        -3.65403        -2.25033
H               -2.32468        -3.65662        -0.36979
H               -3.21817        -5.86132        0.250868
H               -5.35159         -6.6805        -0.71742
H               -6.58885        -5.25044        -2.33582
H               -5.70241        -3.02831        -2.95435
C               3.408081        -1.20462        -2.71322
C               4.145423        -1.80508        -3.73842
C               5.404863        -2.33212        -3.47237
C               5.937019        -2.26725        -2.18432
C               5.196976        -1.66488        -1.16868
C               3.934087        -1.12857        -1.41947
H               3.729888        -1.85628         -4.7385
H               5.967344        -2.79513        -4.27371
H               6.916497        -2.67939        -1.97637
H               5.601541        -1.60359        -0.16551
H               3.378673        -0.65516        -0.62494
H               -1.27312        2.489089        -3.19259
H               -1.77432        2.626806        -1.49737
C               0.345592        2.751383        -1.77961
H                1.13626        2.357671        -2.42183
H               0.580358        2.474144        -0.74611
C               0.345624        4.269616        -1.84152
O               -0.64329        4.928739         -1.5048
N               1.489573        4.830475        -2.27004
H                2.27043        4.226731        -2.48972
C               1.718143        6.275543        -2.28135
H               0.775347        6.738712         -2.5748
C               2.790757         6.59003        -3.31609
H               2.488149        6.255839        -4.31086
H               2.971048        7.665834        -3.35078
H               3.731189          6.0965        -3.05301
C               2.114035         6.76919        -0.89142
H               3.053336        6.302948         -0.5809
H               2.251561        7.853149        -0.89931
H               1.341931        6.522907        -0.15983
N               -0.94716        -0.88748        2.107105
O               -2.22219        1.108575         0.80604
O               0.980743        0.899885        1.339567
C               -0.48412        -2.29213        2.202505
C               -0.31396        -0.03942         3.12625
C               -2.40522        -0.82228        2.234456
H               -2.73318        -0.93873        3.271958
C               -2.90305        0.491971        1.652538
H               -2.84899        -1.62592        1.642252
H               -1.00222        0.757085        3.423522
H               -0.06615        -0.61078         4.02555
C               0.905548        0.664864        2.559828
N               -4.09915        0.899338        2.073408
H               -4.54059        0.312277        2.772473
N               1.833117        1.041755        3.440994
H                1.66119        0.778452        4.405214
C               3.022651        1.781117        3.223606
C               3.465692        2.191301        1.961931
C               4.658311        2.909005        1.862083
C               5.408901        3.221224        2.992726
C               4.958243        2.807061        4.246767
C               3.772423         2.09152         4.36437
H               2.899587        1.957771        1.075006
H               4.996714        3.223885        0.882498
H               6.332648        3.778318        2.899847
H               5.528034        3.040325        5.137652
H               3.423167        1.769858        5.339066
C               -4.87589        2.002796        1.638713
C               -4.38765        3.013613         0.80561
C               -5.23651          4.0593         0.44076
C                -6.5513        4.111786         0.89681
C               -7.02564         3.10182        1.734896
C               -6.19432         2.05089        2.105886
H               -3.36988        2.994746        0.450927
H               -4.85404        4.840347        -0.20501
H               -7.19833         4.93005        0.606596
H                -8.0442        3.128704        2.101488
H               -6.56315        1.264759        2.755531
H               -0.75507        -2.70375        3.178953
H                -1.0102        -2.85361        1.430706
C               1.021017         -2.3995         1.97924
H               1.319143        -1.85548        1.081059
H               1.574632        -1.97999        2.826007
C               1.435244        -3.85435        1.853582
O               0.868262        -4.74707        2.491733
N               2.456633        -4.09152        1.011684
H               2.888067        -3.30828        0.538173
C               3.043518        -5.41863        0.823133
H               2.217131        -6.13066         0.83322
C               4.007556        -5.75124         1.96002
H                4.41052        -6.75878        1.832116
H               4.840617        -5.04261        1.966708
H               3.497588        -5.70182        2.923766
C               3.737959        -5.45582        -0.53234
H               4.556835        -4.73083        -0.56193
H               4.156637        -6.44814        -0.70899
H               3.039719        -5.22388        -1.34026
Zn              -0.52195        0.054101        0.079824
     115
I2B cis-fac
O               -0.74878        2.068729        0.261161
N               -0.22099        -0.07477        -1.19088
O               0.677985        -2.08529        0.283228
N               -1.24331        3.354347        -1.56534
H               -1.20894        3.352718        -2.57762
C               -0.74882         2.26309        -0.95864
C               -0.14036        1.216785        -1.87779
H               -0.62001        1.212828        -2.85997
H               0.915324        1.471207         -2.0171
C               -1.62615        -0.51512        -0.95973
C               0.533406        -1.10561         -1.9015
H               1.486644        -0.69279        -2.23686
H               -0.00078        -1.48356        -2.77887
C               0.826801        -2.24291        -0.93461
N               1.268869        -3.37513        -1.50516
H               1.368652        -3.35552         -2.5137
C               1.696043        -4.56899        -0.87713
C               2.439428        -5.45984        -1.66044
C               2.871578        -6.66811        -1.12438
C                2.57248        -6.99849        0.197896
C               1.829404        -6.10879         0.97146
C               1.382234        -4.89599        0.445863
H               2.672496        -5.20236         -2.6876
H               3.443009        -7.35008        -1.74289
H                2.90997         -7.9388         0.61591
H                1.58129        -6.35782        1.996117
H                0.79136        -4.22637        1.051149
C               -1.80315        4.513589        -0.98582
C               -1.85554        4.743726        0.392877
C               -2.42563        5.927947        0.861582
C               -2.93906        6.879171        -0.01723
C               -2.88051        6.640783        -1.39128
C               -2.31689        5.465732        -1.87504
H               -1.46098        4.016079        1.083894
H               -2.46341        6.102087        1.930142
H               -3.37857        7.793368        0.361573
H                -3.2742        7.368675        -2.08997
H               -2.27164        5.276004        -2.94198
H               -1.58645         -1.5485        -0.62184
H               -2.03946        0.078763        -0.14614
C                -2.5442        -0.41357        -2.18477
H               -2.79827        0.624458        -2.40382
H               -2.07054        -0.84896        -3.06789
C               -3.79709        -1.22244         -1.9155
O               -3.75284        -2.43938        -1.72598
N               -4.95468        -0.53003        -1.86402
H               -4.95822        0.442486        -2.13354
C                -6.2132        -1.20814        -1.70786
H               -6.97831        -0.48366        -1.42767
H               -6.14694        -1.95358        -0.91576
C               -6.66252        -1.89366        -2.98618
O                 -6.148         -1.7561        -4.07406
O               -7.73326        -2.65376        -2.75977
C               -8.29722        -3.30792        -3.91497
H               -8.59684        -2.56517        -4.65187
H               -7.56998         -3.9935        -4.34552
H               -9.16199        -3.85048        -3.54625
O               2.681246        -0.05891        -0.07583
N                1.97899         -0.7078         2.48706
O               -0.68474        -0.13677        2.262492
N               4.633286        -1.21531        0.034721
H               5.152516         -1.8854        0.591599
C               3.446547        -0.83545         0.52208
C               3.069384        -1.45521        1.861346
H               2.748262        -2.47576        1.650012
H               3.950907        -1.51039        2.508437
C               2.493638        0.301949        3.441971
C               1.025827        -1.57043        3.185379
H               1.329471         -1.7644        4.219129
H               0.944591        -2.52692        2.668789
C               -0.36224        -0.94892        3.151839
N               -1.20108        -1.36676         4.10138
H               -0.81433        -2.02051        4.772459
C               -2.57469        -1.07179        4.280014
C               -3.27479        -0.13359        3.515672
C               -4.62793        0.081042        3.780505
C               -5.28538        -0.61922        4.788855
C               -4.57549        -1.54982        5.548936
C               -3.22721        -1.77621         5.29839
H               -2.78003        0.420063        2.734194
H               -5.16666        0.809316        3.186554
H               -6.33554        -0.44155        4.983213
H               -5.06923        -2.10172         6.33909
H               -2.67445        -2.49916        5.888011
C               5.216015        -0.87554        -1.21203
C               6.204052        -1.73596        -1.70129
C               6.843655        -1.44702        -2.90232
C               6.500905        -0.30256        -3.62346
C               5.519825         0.55255        -3.12439
C               4.873276        0.281012        -1.91836
H               6.467191         -2.6248        -1.13846
H                7.60845        -2.11856        -3.27282
H                 6.9979        -0.07825        -4.55896
H               5.255316        1.450772        -3.66965
H               4.132814        0.964407        -1.53134
H               1.633806         0.80749        3.885531
H               3.029272        -0.21852        4.243153
C               3.432062        1.337553        2.835162
H               3.920546        1.871395        3.653089
H               4.240022        0.878089        2.256934
C                2.72321         2.34028        1.963082
O               1.606329        2.122416        1.450694
N               3.321363         3.51403        1.764234
H               4.222674        3.692789        2.183846
C               2.705936         4.52208        0.936115
H               3.282448        5.443343        1.021327
H               1.686675        4.722142        1.266731
C               2.676419         4.12272        -0.52838
O               3.368117        3.270227        -1.03796
O               1.804813        4.877734        -1.19495
C               1.741202        4.666058        -2.61934
H               0.966036        5.336435        -2.97835
H               2.699486        4.916421         -3.0722
H               1.486209        3.630215        -2.83388
Zn              0.739553         0.30085        0.808863
     115
I2B mer
O                1.22635        -2.61059        -0.44096
N               0.842267        -0.29256        -1.83472
O                -1.7154        -1.08256        -1.50374
N               2.729367        -3.35607        -1.98177
H               3.102684        -3.16278        -2.90394
C               1.769999        -2.53181        -1.55826
C               1.305866        -1.48451        -2.55408
H               2.087399        -1.25986        -3.28211
H               0.468357        -1.93124        -3.09693
C               1.967575        0.571807        -1.41301
C               -0.17977        0.421597        -2.59753
H               -0.29827         1.42637        -2.18311
H               0.076274         0.52229        -3.65647
C               -1.51818        -0.28867        -2.44623
N               -2.44388        0.026274        -3.35113
H               -2.14788        0.669639        -4.07742
C               -3.80492         -0.3619        -3.41568
C               -4.56517        0.239984        -4.42452
C               -5.91119        -0.07566        -4.56578
C                -6.5118         -0.9942        -3.70382
C               -5.74801        -1.59222        -2.70475
C                -4.3949        -1.28792        -2.54987
H               -4.09669        0.955277         -5.0912
H               -6.48882         0.39838        -5.34949
H                -7.5605        -1.24075        -3.81179
H               -6.20229        -2.31043        -2.03283
H               -3.81729        -1.76667        -1.77583
C               3.289552         -4.4884        -1.34247
C               4.268244        -5.17802        -2.06716
C               4.874645         -6.3034        -1.52221
C               4.510884        -6.75158        -0.25157
C               3.536194        -6.05967        0.463043
C               2.918195        -4.92714         -0.0685
H               4.547791        -4.82847        -3.05479
H               5.630934        -6.82866        -2.09216
H               4.982189         -7.6282        0.174663
H               3.245933        -6.39728        1.450411
H               2.166897         -4.4011        0.497734
H               1.587817        1.280978         -0.6817
H               2.689152        -0.06837        -0.89998
C               2.660982        1.349573        -2.53612
H               1.970227        2.071602        -2.98052
H               3.026216         0.69957        -3.33161
C               3.808979        2.134496        -1.93448
O               3.702702        2.724746        -0.85651
N               4.951333         2.16895        -2.65157
O                -1.2419        -2.70306        0.987535
N               -1.73566        -0.08864        1.358475
O               1.012355        -0.27596        1.474788
N               -3.19375        -3.40987        1.835525
H               -2.79673        -4.34425        1.835049
C               -2.38855        -2.43885        1.406226
C               -2.88081        -1.00326        1.437279
H               -3.51398         -0.8453        0.562665
H               -3.48578        -0.81828        2.329993
C               -2.21264        1.235884        0.904077
C               -1.06141        -0.00067        2.662217
H               -1.48849        0.792596        3.282533
H               -1.17915        -0.94554        3.199496
C                0.43457        0.188813        2.478475
N               1.077539        0.826309        3.454583
H               0.528466        1.110837         4.25797
C               2.475664        1.086038        3.512478
C               3.188991        1.469319        2.375969
C               4.548784        1.749458        2.490785
C               5.190294        1.662327        3.726211
C                4.46286        1.294376        4.858094
C               3.104915        1.002103        4.754674
H                2.69659        1.560506        1.418477
H               5.097483        2.046461        1.605752
H               6.246891        1.885635        3.808282
H               4.950548        1.229042        5.822697
H               2.533051        0.709358        5.627468
C               -4.53529        -3.25742        2.305238
C                -4.8436         -3.6619        3.603108
C               -6.15292        -3.54184        4.063693
C               -7.14195        -3.01024        3.235271
C               -6.82377        -2.61128         1.93736
C               -5.52035        -2.74551        1.462618
H               -4.06261         -4.0619        4.238544
H               -6.39719        -3.85623        5.070675
H                -8.1575         -2.9125        3.598195
H               -7.59038        -2.20854        1.287055
H               -5.26969        -2.46597        0.446114
H               -2.69736        1.096218        -0.06123
H               -2.95639        1.617462          1.6141
C               -1.07786        2.240097        0.747769
H               -0.31073        1.824382        0.090136
H               -0.61541         2.49084        1.703678
C                -1.6048        3.495372        0.079829
O               -2.30341        3.449412        -0.93482
N               -1.24334        4.665342        0.643339
H               -0.76729        4.662778        1.533096
Zn              -0.21759        -1.12876          0.0099
H                  5.045        1.577069         -3.4633
C               6.121422         2.81289        -2.11712
H               6.873798        2.893754        -2.90253
H               5.882102        3.816691        -1.76866
C               -1.74955        5.907328        0.123139
H                -1.2254        6.733499        0.604197
H               -1.57806        5.973145        -0.95057
C               6.730145        2.026252        -0.96861
O               6.506699        0.861453        -0.72347
O               7.583257        2.783072        -0.27837
C               -3.23481        6.076435         0.39364
O               -3.87258         5.45245         1.21241
O               -3.74496        7.040483        -0.37226
C               8.285892        2.123726        0.795193
H               8.919399         2.88653        1.236918
H               7.575805        1.743662        1.527325
H               8.887758        1.308513        0.397548
C               -5.14001        7.341108        -0.16227
H               -5.36999        8.142747        -0.85706
H               -5.74461        6.462057        -0.37705
H               -5.29899         7.66592        0.864335
     115
I2B trans-fac
O               -1.41112        -0.48197        -0.60327
N               1.244382        0.220301        -1.13044
O               -0.57141        2.227912        -0.44101
N               -1.76599        -0.80715        -2.82185
H               -1.30945        -0.99051        -3.70794
C               -0.97741        -0.64536        -1.76154
C               0.521424        -0.71563        -2.01077
H               0.753738        -0.54898        -3.06464
H               0.819274        -1.73424        -1.74817
C               2.574983         -0.3093        -0.73854
C               1.357878        1.562782        -1.72415
H                2.17526        2.089728        -1.22408
H               1.583997        1.516373        -2.79201
C               0.108354        2.396954        -1.47171
N                -0.1542        3.329673        -2.38853
H               0.470815        3.352874        -3.18648
C               -1.16843        4.318771        -2.39989
C               -2.15644        4.434468        -1.41731
C               -3.11204         5.44477        -1.53451
C                -3.0954        6.332055        -2.60768
C               -2.10509        6.206862        -3.58304
C               -1.14571        5.206652        -3.48184
H               -2.18658        3.753951        -0.58194
H               -3.87683        5.530975        -0.77224
H               -3.84358        7.110919        -2.68517
H               -2.07603        6.887993         -4.4244
H               -0.37427        5.109145        -4.23796
C               -3.18849        -0.80601        -2.83824
C               -3.93279        0.018845        -1.99277
C               -5.32268        0.018248        -2.09756
C               -5.96709        -0.78891        -3.03455
C               -5.21158        -1.59922        -3.88228
C               -3.82275        -1.61138        -3.78555
H               -3.43897        0.658605        -1.27509
H               -5.90052        0.661738        -1.44519
H               -7.04784        -0.78195        -3.10767
H               -5.69981        -2.22526        -4.61898
H               -3.22807        -2.23719        -4.44111
H               3.003189        0.386965        -0.01931
H               2.406718        -1.25927        -0.22961
C               3.534473        -0.50089        -1.91124
H               3.701261        0.448702        -2.42888
H               3.137499        -1.21244        -2.63746
C               4.885387        -0.96867        -1.40662
O               5.346679        -0.59804        -0.32359
N               5.561617        -1.79182        -2.22755
H               5.165869        -2.06912        -3.11552
C               6.893133         -2.2457        -1.90526
H               7.535697        -1.40436        -1.63652
H               6.889088        -2.94031        -1.06123
C               7.486781        -2.94356        -3.10341
O               6.922262        -3.07935        -4.16932
O               8.709024         -3.3898        -2.84176
C               9.386278        -4.05902        -3.92799
H               9.516736        -3.37042        -4.76071
H               10.34852         -4.3576        -3.52439
H               8.814755        -4.92991        -4.24232
O               1.411153        1.751963        1.631165
N               -0.99993        0.946749        2.559053
O               0.402861        -1.28094        1.724853
N               1.487704        3.549402        3.028746
H               0.944192        4.062852         3.71437
C               0.869318        2.518728        2.452762
C               -0.59266        2.330563        2.833308
H               -1.18257        3.000483        2.202785
H               -0.76351        2.603121        3.879171
C               -2.48223        0.859943        2.520075
C               -0.42124         0.03544        3.562725
H               0.479494        0.483422        3.991929
H               -1.11508        -0.14391         4.38732
C               0.036235        -1.26443        2.918316
N               0.067937        -2.33098         3.71511
H               -0.26457        -2.18408        4.661397
C               0.557144        -3.63467        3.448906
C                0.60424        -4.50822        4.541209
C               1.061807        -5.80983        4.372247
C               1.477891        -6.25127        3.115291
C               1.427594        -5.37588        2.033276
C                0.96916        -4.06686        2.184681
H                0.28264        -4.16324        5.517501
H               1.093507        -6.47694        5.224781
H                1.83487        -7.26481        2.982901
H               1.745751        -5.70728        1.052331
H               0.933472        -3.40367        1.335799
C                2.80565        4.030327        2.829865
C               3.681359        3.523965        1.864786
C               4.956863        4.078017        1.750872
C               5.366018        5.121043        2.578123
C               4.483204        5.619431        3.537137
C               3.209191         5.07865        3.664489
H               3.382051        2.715105        1.217969
H               5.633055        3.682114        1.002967
H               6.359065         5.54076        2.478454
H               4.784144        6.430276        4.188714
H               2.522544        5.464935          4.4096
H               -2.89336         1.24161         3.45869
H                -2.8167        1.508751        1.708602
C               -2.95839        -0.56898         2.28061
H               -2.42727        -1.02726        1.445916
H               -2.79524        -1.18909        3.167354
C                -4.4478        -0.58825        1.999288
O               -5.22759         0.22605        2.500421
N               -4.85964        -1.57093        1.179955
H               -4.18997        -2.20582        0.766311
C                -6.2509        -1.74915         0.84245
H               -6.83791        -2.06288        1.710828
H               -6.68665        -0.82234        0.466404
C               -6.36425        -2.81871        -0.21642
O               -5.44292         -3.5194        -0.58184
O               -7.60555        -2.91322        -0.67731
C               -7.82802        -3.92342        -1.68392
H               -7.58836        -4.90586        -1.28161
H               -8.88341        -3.85752        -1.92876
H               -7.21634        -3.71462        -2.55978
Zn              -0.00775        0.476261        0.657886
     121
I3A cis-fac
O               0.025365         -1.8444         -1.2658
N               -0.19179        0.764936        -2.16236
O               -2.50031         0.00016        -1.03373
N               0.648636        -2.59538        -3.31915
H                0.73711         -2.3147        -4.28926
C               0.191639        -1.65829        -2.48388
C               -0.20379        -0.34128        -3.12996
H               0.428276        -0.11956        -3.99464
H               -1.22121        -0.49397        -3.50002
C               1.067442        1.542064        -2.24433
C               -1.35265        1.632391         -2.3785
H               -1.49177        1.874684        -3.43745
H               -1.20873          2.5647        -1.82977
C               -2.59584        0.960719        -1.81474
N                -3.7602        1.496582        -2.20056
H               -3.70427        2.226033        -2.90221
C               -5.06901        1.163924         -1.7763
C               -5.33555        0.396732        -0.63816
C               -6.66132        0.145195        -0.28514
C                -7.7157        0.647444        -1.04439
C               -7.43859        1.418033        -2.17419
C               -6.12239        1.675895        -2.54118
H               -4.52926         0.00262        -0.04008
H               -6.86383        -0.44975          0.5971
H               -8.74026         0.44378        -0.75959
H               -8.24612        1.819059        -2.77401
H                -5.9045        2.275377        -3.41791
C               0.986005        -3.94518        -3.05567
C               1.354712        -4.71496        -4.16536
C                1.71152        -6.04846        -4.00294
C               1.703089        -6.62904        -2.73412
C               1.332912        -5.85806        -1.63495
C               0.972496        -4.51801        -1.78017
H               1.359765        -4.26424        -5.15165
H               1.994936        -6.63181        -4.87019
H               1.981398        -7.66745        -2.60557
H               1.322662          -6.296        -0.64423
H                0.69324        -3.93501         -0.9176
H               1.165002        1.970326           -3.25
H               0.986934        2.361245        -1.52673
C               2.277059        0.680242        -1.91179
H               2.160945        0.253896        -0.91266
H                 2.3585        -0.15392        -2.61232
C               3.583362        1.466552        -1.98838
H               4.420409        0.773774        -1.85758
H                3.70061        1.931001        -2.97097
C               3.717236        2.513912         -0.8991
O               3.188471        2.368559        0.211994
N               4.486018         3.57431        -1.19732
H               4.861467        3.649797         -2.1331
C               4.783474        4.645794        -0.24735
H               4.780689        4.189913        0.743455
C               6.168272         5.20405        -0.55224
H               6.929654        4.423991        -0.47767
H                6.19777        5.624877        -1.56215
H               6.414068        5.999196        0.154211
C               3.709961        5.731369        -0.30571
H                3.91024        6.505003         0.43952
H               3.700429        6.198264        -1.29503
H                2.72203         5.30725        -0.11015
O               -1.38363          -1.541        1.193981
N               0.626195        0.206076         1.93833
O               -1.10958        1.780781        0.580493
N               -1.55148        -2.38135        3.299404
H               -1.25307        -2.23432        4.256957
C               -1.09803        -1.50008        2.403823
C               -0.26152        -0.36376        2.958677
H               -0.98427        0.394031        3.276064
H               0.299212        -0.67653        3.845351
C               1.986733        -0.37566        2.018186
C               0.719913        1.659308        2.118418
H               1.589792        2.024251        1.566302
H               0.833848        1.937189        3.171419
C               -0.48623        2.334459        1.505021
N               -0.80158        3.547362        1.961442
H               -0.21138        3.925165        2.693528
C               -1.79709        4.421279        1.448223
C               -1.59942        5.791005        1.639967
C               -2.54904         6.70009        1.183171
C                -3.6967        6.249938        0.530537
C               -3.88971        4.881746         0.34958
C               -2.95068        3.958642        0.808699
H               -0.70379        6.137205        2.142885
H               -2.38716        7.759692        1.335613
H               -4.43367         6.95743        0.171381
H                 -4.783        4.519433        -0.14534
H               -3.11998        2.901392        0.674237
C               -2.46712        -3.44672        3.118271
C               -2.93544        -4.05962        4.285906
C               -3.83669        -5.11512         4.20616
C               -4.27978        -5.56836        2.962473
C               -3.80507        -4.95688        1.804724
C                -2.8981        -3.89802        1.866789
H               -2.59108        -3.70276        5.250281
H               -4.19328        -5.58014        5.116835
H               -4.98491        -6.38779        2.898366
H               -4.13819        -5.30239        0.833599
H               -2.53755        -3.43787        0.961191
H                2.60077        0.158868        1.291379
H               2.396673        -0.17714        3.017646
C               2.030958        -1.87077        1.736711
H               1.470747        -2.42357        2.495564
H               1.592165        -2.08597        0.759907
C               3.485083        -2.35926        1.764188
H               3.956858         -2.0638        2.700806
H               3.504138        -3.45156        1.715002
C               4.256892        -1.86514        0.552037
O               3.768197        -1.97633        -0.57961
N                5.48596        -1.33553        0.720524
H                 5.9268        -1.03322        -0.14056
C               6.240796        -1.09673        1.955442
H                6.03613        -1.91607        2.644535
C               5.841816        0.230061        2.597188
H               4.778238        0.240613        2.844943
H               6.413644        0.395991        3.513659
H               6.043499         1.05465        1.906588
C               7.725864        -1.11676        1.608637
H               7.960062        -0.32065        0.895157
H               8.320189        -0.95225        2.509104
H               8.013104        -2.07481        1.169908
Zn               -0.5214        -0.14543        -0.11369
     121
I3A mer
O               -2.15087         0.95496        -0.49658
N                -0.7085        -0.35077        -2.57103
O               0.848514        1.548205        -1.46505
N               -4.01841        0.770496        -1.78726
H               -4.33183        0.581467        -2.73193
C               -2.69299        0.756765        -1.59496
C               -1.83649        0.560867        -2.83074
H               -2.42853        0.223672        -3.68648
H               -1.45682        1.558718        -3.06558
C               -1.12874        -1.72432        -2.94511
C               0.450199        0.103663        -3.33913
H               1.231978        -0.65709        -3.33625
H               0.198098        0.313964        -4.38489
C                1.04234        1.330517        -2.66867
N               1.787287        2.120486        -3.45554
H               1.850465        1.844678        -4.42838
C               2.514042        3.283774        -3.11034
C               2.498103        3.862206        -1.83636
C               3.243214        5.019813        -1.60734
C               3.998384        5.604749        -2.62086
C               4.007463         5.02015        -3.88814
C               3.271422        3.866784        -4.13361
H               1.918017        3.422803        -1.04086
H               3.226072        5.463034        -0.61865
H               4.570563        6.503677        -2.42827
H               4.587801        5.460703        -4.68957
H               3.278253          3.4133        -5.11872
C                -5.0518        1.002245        -0.84859
C               -6.36061        0.827177        -1.31337
C               -7.43828         1.02542         -0.4581
C               -7.22397        1.400932        0.868679
C               -5.91956        1.578051        1.323369
C               -4.82665        1.383302        0.477968
H               -6.52839        0.533664         -2.3438
H               -8.44527        0.885376        -0.83103
H               -8.06238        1.555467        1.536164
H               -5.73963        1.873852        2.349788
H                -3.8234        1.526699        0.844671
H               -1.93747        -1.99332        -2.26365
H               -1.53903        -1.69908        -3.96231
C               -0.06192         -2.8173        -2.92366
H               0.686697        -2.64795        -3.70103
H                -0.5913        -3.72752        -3.21384
C               0.625079        -3.11165        -1.57615
H               1.042571        -4.11776        -1.60674
H                -0.1094        -3.07873        -0.77493
C               1.717416        -2.13408        -1.22771
O               1.489052        -1.11088        -0.53003
N               2.950794        -2.34477        -1.67634
H               3.635585        -1.64834         -1.3987
C               3.449209        -3.46518        -2.48747
H               2.610939        -3.86269        -3.05688
C               4.030401        -4.55597        -1.59347
H               4.883077        -4.16689        -1.03089
H               3.282595        -4.92242        -0.88645
H               4.373199        -5.39459         -2.2037
C                4.48779        -2.91682         -3.4588
H               4.052681        -2.15128        -4.10496
H                5.32676        -2.47837         -2.9103
H               4.872416        -3.72507        -4.08298
N               0.053393        -0.60877        2.095179
O               -1.60708        -1.56286        0.166863
O               0.015181        1.837928        1.044153
C               -0.77246        0.389357        2.769539
C               1.470353        -0.54889        2.513567
C               -0.49663        -1.94805        2.256288
H                -0.8577        -2.14559        3.270454
C               -1.60164        -2.17641        1.244961
H               0.285575        -2.67961        2.030817
H               -1.82606        0.203601        2.533823
H               -0.66823        0.375884        3.858294
C               -0.42221        1.750487        2.200151
N               -2.51141        -3.10426        1.566593
H               -2.38314        -3.57775        2.453107
N               -0.62842        2.803731        3.001181
H               -0.93604        2.593596        3.943393
C               -3.56764        -3.58298        0.749109
C               -4.21686         -2.7679        -0.18152
C               -5.26234        -3.29651        -0.93699
C               -5.67068        -4.61873        -0.76442
C               -5.02727        -5.41871        0.180298
C               -3.97611        -4.90578        0.935087
H               -3.91676        -1.73863        -0.30833
H               -5.76339        -2.66232        -1.65892
H               -6.48522        -5.01978        -1.35466
H               -5.33835        -6.44541        0.329668
H                -3.4695        -5.52367        1.667974
C               -0.44231         4.17744        2.717971
C               -0.12869        4.671381        1.447114
C               0.027239        6.046938        1.273035
C               -0.12708         6.93076        2.338645
C               -0.44503        6.428297        3.601339
C               -0.60216        5.060302        3.792519
H               -0.00952         3.99941         0.61239
H               0.270778        6.423218        0.286531
H                -0.0027        7.996024         2.18906
H               -0.57078        7.100473        4.441244
H               -0.84928        4.669414        4.773474
H               2.007349         -1.2345        1.856675
H               1.840057        0.456311        2.296725
C               1.747726        -0.89723        3.977047
H               1.312272        -1.86653        4.228154
H               1.314402        -0.15066          4.6453
C               3.258738        -0.95895        4.223719
H               3.449912        -1.16347        5.280083
H               3.726392        -0.00253        3.977085
C               3.885035        -2.08815         3.42563
O               3.442929        -3.24165        3.493066
N               4.921425        -1.75504        2.634618
H               5.261505        -0.80403        2.662533
C               5.659174        -2.72545        1.828014
H               4.927502        -3.45072        1.468751
C               6.285522        -1.99868        0.644641
H               6.989042        -1.23682        0.994109
H               6.834107        -2.70377        0.017383
H               5.519758        -1.51186        0.036092
C               6.711404        -3.44549        2.669103
H               7.229777        -4.19534        2.066203
H               7.449688        -2.72995        3.042073
H               6.247578        -3.94601        3.521366
Zn              -0.19764        0.069623        -0.23382
     121
I3A trans-fac
O               1.166136        2.052518         -0.6421
O               1.817019        -0.98655        -0.93333
N               -0.27863        0.334384        -2.18299
C               -1.53693        -0.44248        -2.32111
C               -0.47255        1.772855        -2.39254
C               0.820629        -0.20359        -2.99727
H                -0.4615        2.048674        -3.45006
H                -1.4407        2.059697        -1.97211
C               0.591211        2.554014        -1.62944
H               1.437139        0.615113        -3.37882
C               1.752815        -1.08658        -2.17481
H               0.447797         -0.7575        -3.86124
N               2.521305        -1.91824        -2.87911
H                2.40106        -1.89345        -3.88591
N               0.821282        3.791665        -2.06784
H               0.300994        4.072115        -2.89172
C               3.558838        -2.76983        -2.41868
C               4.470432        -3.21351        -3.38222
C               5.505244        -4.06879        -3.01942
C               5.638942        -4.48724        -1.69497
C               4.722555        -4.04613        -0.74292
C               3.678019        -3.18907        -1.09103
H               4.363841        -2.88597        -4.40996
H               6.206295        -4.40555        -3.77291
H                6.44558        -5.15129        -1.40999
H               4.812461        -4.36957        0.287059
H                2.97384        -2.86019        -0.34276
C               1.649835        4.799339        -1.51598
C               2.470936        4.611024        -0.40029
C               3.244878        5.677703         0.05848
C               3.213382        6.916758        -0.57645
C               2.393414        7.092096        -1.69193
C               1.614968        6.040615        -2.16087
H               2.511145        3.657545        0.100696
H               3.878925         5.52784        0.923874
H               3.819879        7.735238        -0.20967
H               2.356538        8.047893        -2.19967
H               0.976995        6.174615        -3.02732
H               -1.27645        -1.49309        -2.17241
H               -2.18078        -0.14347        -1.49049
C               -2.28956        -0.26641        -3.63675
H               -1.68998        -0.61481         -4.4805
H               -2.52578        0.785999        -3.80101
C               -3.59595        -1.06279        -3.58608
H               -3.39528        -2.12177        -3.40466
H               -4.11206        -0.98314        -4.54669
C               -4.53808        -0.51003        -2.52901
O                -4.7145        0.707442        -2.39736
N               -5.16031        -1.41727        -1.75395
H               -5.00789        -2.39889        -1.94179
C               -6.17233        -1.05323        -0.76147
H               -5.82572          -0.136        -0.28535
C               -7.51928        -0.79071        -1.43163
H               -7.88591        -1.70249        -1.91196
H               -8.25461        -0.47079        -0.68891
H               -7.42802        -0.00849        -2.18759
C               -6.26782        -2.16423        0.275904
H               -7.01842        -1.90656        1.025859
H               -6.56873        -3.10413        -0.19677
H               -5.31162        -2.31793        0.781053
N               0.764788        0.259418        2.053183
O               -0.70998        -1.55182        0.535141
O                 -1.393          1.2594        0.620041
C               2.227962        0.484262        2.189509
C               -0.01622        1.384964        2.589538
C               0.354387        -1.03097        2.633491
H               -0.00661        -0.91798        3.657911
C               -0.67293        -1.74614        1.764196
H               1.223601        -1.69399        2.655818
H               -0.20198        1.280437        3.660695
H                0.55077        2.306848        2.427778
C               -1.32216        1.562401        1.826376
N               -1.45749        -2.62587        2.389359
H               -1.36985        -2.66822         3.39836
N               -2.32856        2.106718        2.511879
H                -2.1422        2.314885        3.486374
C               -3.60493        2.512996        2.047713
C               -4.36796        3.278726        2.937232
C                -5.6372         3.71239        2.571551
C               -6.15659         3.38906        1.316918
C               -5.39386        2.622351        0.439493
C               -4.11965        2.175255        0.792605
H               -3.96254        3.531317        3.910838
H               -6.21763         4.30432        3.268302
H               -7.14431        3.727818        1.030332
H               -5.78101        2.350644        -0.53533
H               -3.55366        1.574204        0.099181
C               -2.40871        -3.51711        1.831275
C               -2.50462        -3.79265         0.46328
C               -3.45535        -4.71406        0.022788
C                -4.3062        -5.35602        0.919528
C               -4.20456        -5.07131        2.281659
C               -3.26115        -4.15663        2.737631
H                -1.8522        -3.30785        -0.24501
H               -3.52407        -4.92683        -1.03749
H                -5.0406        -6.06745        0.562928
H               -4.85843        -5.55964        2.993724
H                -3.1786        -3.93761         3.79673
H               2.714616        -0.34282         1.66749
H               2.463313        1.403676        1.648119
C               2.736476        0.578618        3.624747
H               2.250059        1.407335         4.14413
H               2.511469        -0.34139        4.168529
C               4.253472        0.808356        3.631336
H               4.494641        1.755139        3.142366
H               4.611729        0.855166        4.661468
C               4.956731        -0.34909        2.947019
O               4.827988        -1.50805        3.360054
N                5.67518        -0.04253        1.851578
H               5.752688        0.928233        1.582604
C                6.35124        -1.04285        1.027681
H                5.74753        -1.94875        1.088284
C               7.751238        -1.33771        1.560703
H               7.704263         -1.6777        2.597353
H               8.228009        -2.11721        0.961179
H               8.370675        -0.43761        1.515695
C               6.386949        -0.54577        -0.41232
H               5.378383        -0.34581        -0.78272
H               6.973196        0.375801        -0.48334
H               6.852009        -1.29484        -1.05666
Zn              0.316186        0.183848        -0.08397
     121
I3B cis-fac
O               2.151321          1.6856        -0.92983
N               0.966897        -0.16905        -2.55645
O               2.872257        -1.33583        -0.92893
N               2.314538        3.189711        -2.62125
H               1.980426        3.419282        -3.55048
C               1.864995        2.054985        -2.08718
C               0.904688        1.245117        -2.93756
H               -0.08745        1.641418        -2.71545
H               1.097262        1.397146        -4.00382
C               -0.26792        -0.90956        -2.92721
C               2.142461        -0.80797        -3.17181
H                 2.6883        -0.09675        -3.79838
H               1.829701        -1.62916        -3.82281
C               3.111268         -1.3735        -2.14522
N               4.228668        -1.90435        -2.65677
H               4.314861        -1.87002        -3.66682
C                5.35754        -2.42703        -1.97967
C               5.430544        -2.58926        -0.59226
C               6.600807        -3.10298        -0.03066
C               7.690361        -3.45427        -0.82465
C               7.605639        -3.29296        -2.20892
C               6.447139        -2.78364        -2.78439
H               4.598173        -2.32161         0.03923
H               6.651681        -3.22691        1.044436
H               8.592162        -3.85006        -0.37512
H               8.441612        -3.56074        -2.84369
H               6.381313        -2.65647        -3.85882
C               3.083725        4.189163        -1.96389
C               4.093924        3.863752        -1.05667
C               4.822699        4.890956        -0.45893
C               4.556444        6.226016        -0.76586
C               3.554246        6.536358        -1.68493
C               2.814475        5.520889        -2.28428
H               4.314716        2.829407        -0.82692
H               5.607653        4.640653        0.244827
H               5.128231        7.017023        -0.29667
H               3.340939        7.569264        -1.93414
H               2.028944        5.753217        -2.99482
H               -0.39636        -0.88769        -4.01603
H               -0.10079        -1.94535        -2.62599
C               -1.51117        -0.37337         -2.2326
H               -1.29506        -0.24658        -1.16857
H               -1.80297        0.600002        -2.62787
C               -2.69532        -1.32682        -2.40203
H               -2.96876        -1.39415        -3.46076
H               -2.44884        -2.33589        -2.06199
C               -3.90453        -0.80107        -1.65891
O               -4.16792        0.408756        -1.61195
N               -4.68619        -1.70757        -1.05523
H               -4.47601        -2.69535        -1.12418
C               -5.89608        -1.30962        -0.37331
H               -5.67425        -0.69725        0.503952
H               -6.54109        -0.72188        -1.03017
C               -6.64912        -2.53786        0.072416
O               -6.29259        -3.67827        -0.14255
O               -7.75508        -2.20953        0.728257
C               -8.57128        -3.31201        1.182297
H               -9.41537        -2.85423        1.688109
H               -8.90711         -3.8979         0.32868
H               -8.00197        -3.93512        1.869654
O               2.578441        0.048883        1.468647
N               -0.04426        0.657986        1.495743
O               0.201676         -1.8331         0.27256
N               2.956652        1.077227        3.458242
H               2.517718        1.617082         4.19502
C               2.208675         0.80366        2.385558
C               0.853417        1.482428        2.311722
H               0.445891        1.664715         3.31199
H               1.007672        2.445516        1.820469
C               -1.28971        1.388744        1.155316
C               -0.40564        -0.56866        2.225929
H               -1.32056        -0.42821        2.807613
H               0.389136        -0.84068        2.926041
C               -0.53016         -1.7474        1.279093
N               -1.40343        -2.69369        1.619545
H               -2.01216        -2.50378         2.40702
C               -1.60044        -3.92505        0.931047
C               -2.90873        -4.37089        0.743965
C               -3.13654        -5.58094        0.091168
C               -2.06159        -6.34196        -0.36848
C               -0.75571        -5.89013        -0.16771
C               -0.51638        -4.68265        0.485628
H               -3.73739        -3.77026        1.101069
H               -4.15336        -5.92345        -0.05846
H               -2.23909        -7.28262         -0.8757
H               0.084629        -6.48242        -0.50976
H               0.495278        -4.33715        0.653341
C               4.258683        0.585731        3.738917
C               4.607839        0.441081        5.084667
C               5.877397        -0.01657        5.425991
C               6.799966        -0.33356        4.428459
C               6.445583        -0.17719        3.087868
C               5.179283        0.284166        2.731467
H               3.884105        0.684551        5.854589
H               6.140379        -0.12965        6.471265
H               7.786331        -0.69194         4.69429
H               7.159056        -0.40805         2.30595
H                4.91722        0.411968         1.69134
H               -1.93859        0.676467        0.639621
H               -1.79677        1.674628        2.085429
C               -1.06441        2.610993        0.272336
H                -0.7031        3.455002        0.861945
H               -0.30474        2.380729        -0.47724
C               -2.35439        3.012733        -0.45472
H               -2.17234        3.918779         -1.0365
H               -2.66374        2.218303        -1.13441
C               -3.46804        3.329488        0.522904
O               -3.37517        4.261353        1.327031
N               -4.54027        2.510002        0.461267
H               -4.55899        1.783026        -0.24812
C                -5.7084         2.71096        1.276204
H               -5.97354         1.79661        1.815448
H               -5.49941        3.486679        2.012333
C               -6.91415        3.118645        0.452667
O               -6.97172        3.109526        -0.75801
O               -7.93242        3.458124        1.244471
C               -9.16114        3.805826        0.573502
H                -8.9958        4.655637        -0.08751
H               -9.52801        2.951525        0.005646
H               -9.85827        4.067404        1.364488
Zn              1.302802        -0.11898        -0.24232
     121
I3B mer
O               0.746307        -1.84278        -0.78607
N               -0.35401        0.362989        -1.87006
O               1.802832        1.917163        -1.43828
N               0.943528        -2.90591        -2.78628
H               0.918398         -2.7679        -3.79007
C               0.692033        -1.83302        -2.02472
C               0.376706        -0.54526        -2.76465
H               1.334449        -0.08738        -3.02769
H               -0.16734        -0.74892        -3.69064
C               -1.73535        -0.11985        -1.60508
C               -0.38101        1.723443        -2.41389
H               -0.50879        1.737149        -3.50157
H               -1.22659        2.257081        -1.97498
C               0.888805        2.473273        -2.05233
N               0.901372        3.767211        -2.42416
H               0.064903        4.106947        -2.88416
C               1.833835         4.76264        -2.04851
C               1.376606        6.085489        -2.04507
C               2.232329        7.117059        -1.67365
C                3.54658        6.839286        -1.29537
C               3.996914        5.520439        -1.30841
C               3.153381        4.475861        -1.68758
H               0.350825        6.297964        -2.32744
H               1.867316        8.136863        -1.67206
H               4.210766        7.641529        -0.99927
H                5.01826        5.293426        -1.02698
H               3.515173        3.459642        -1.70144
C               1.403204        -4.17145        -2.33942
C                2.22574        -4.89909        -3.20374
C                2.68314        -6.15961        -2.82898
C               2.328129        -6.69749        -1.59168
C               1.501739        -5.96796         -0.7383
C               1.030682        -4.70743        -1.10394
H                2.50317        -4.47511         -4.1621
H               3.320525          -6.717         -3.5044
H               2.687435        -7.67602        -1.29807
H               1.210259         -6.3809        0.219873
H               0.373992        -4.15861        -0.44579
H               -1.66015        -1.07891        -1.09865
H               -2.17489        0.588148        -0.89951
C               -2.63146        -0.24887        -2.83935
H               -2.34587        -1.11616        -3.43672
H               -2.53724        0.637615        -3.47108
C               -4.09683        -0.37772        -2.43362
H               -4.74043        -0.32155        -3.31785
H               -4.38097        0.460923        -1.79069
C               -4.41513        -1.68017        -1.72482
O               -3.60926        -2.61175        -1.64799
N               -5.65214        -1.77787        -1.18939
H               -5.88395        -2.64257        -0.71584
C               -6.68465        -0.76934        -1.26188
H               -6.38175        0.165357        -0.78108
H               -6.96116        -0.54016        -2.29395
C               -7.91777        -1.26662        -0.54565
O               -8.00315        -2.33595        0.019878
O               -8.89799        -0.37359        -0.61382
C               -10.1316        -0.73504        0.045151
H               -9.95692        -0.86222        1.111786
H               -10.8072        0.094746         -0.1371
H               -10.5254        -1.65278        -0.38681
O                -0.7504        -0.43911        1.214942
N               1.895788        -0.56073        1.947768
O                2.97276        -0.34267         -0.5491
N               -1.31824        -1.90821        2.862012
H               -0.92379        -2.53679        3.551251
C               -0.43887        -1.28543        2.065778
C               1.011099        -1.69947        2.237959
H               1.193425        -2.09234        3.243397
H               1.201232        -2.49523        1.514258
C               1.812221        0.393692        3.083304
C               3.257914        -1.06218        1.714594
H               3.991028        -0.36016        2.112795
H               3.423456        -2.01918        2.211733
C               3.525955        -1.14682        0.222681
N               4.375035        -2.06394        -0.25354
H               4.459519        -2.08495         -1.2648
C               5.091211        -3.05767        0.476244
C               5.956226        -2.70088        1.509295
C               6.649385        -3.69753        2.195033
C               6.498341        -5.03585        1.832634
C               5.647575        -5.38047        0.781259
C               4.937949         -4.3928        0.102386
H               6.092206        -1.65679        1.764656
H               7.317881        -3.42369        3.001878
H               7.045093        -5.80606        2.362473
H               5.528622        -6.41782        0.492549
H               4.266773        -4.64824        -0.70961
C               -2.72479        -1.76943        2.920544
C               -3.47865        -1.06836        1.974481
C               -4.86405        -0.99786        2.129656
C               -5.50255        -1.61486        3.202736
C               -4.74114        -2.31774        4.137685
C               -3.36048        -2.39459        4.000292
H                -2.9988        -0.58996        1.135106
H               -5.44545        -0.45418        1.394739
H               -6.57858        -1.55245        3.308876
H                -5.2198        -2.80594        4.977517
H               -2.76735        -2.93832        4.727305
H               0.772776        0.720771        3.133351
H               2.038877           -0.14        4.014183
C               2.727753         1.61505        3.004651
H               3.760253        1.334859        3.218973
H               2.419262        2.278208        3.816821
C               2.731337        2.403459        1.683985
H               3.092408         1.78028        0.861763
H               3.413274        3.249374        1.781363
C               1.358197        2.885564         1.30974
O               0.468829        2.092015        0.915539
N               1.096582          4.1812         1.42853
H               1.814205        4.814443        1.758946
C               -0.18333        4.745091        1.062208
H               -0.42234        4.523249        0.020116
H               -0.98493        4.340728         1.68535
C               -0.12957        6.240813        1.259962
O               0.792476        6.824869        1.790135
O               -1.22546        6.827113        0.798529
C               -1.29425        8.260447        0.968672
H               -0.46864        8.734048        0.441088
H               -2.24544        8.554601        0.536883
H                -1.2599        8.508407        2.027713
Zn              0.939868        0.256711        -0.00309
     121
I3B trans-fac
O               0.694636        2.655736        -0.79128
O               1.625131        -0.27959        -1.14915
N               -0.73163         0.67236        -2.10738
C               -2.21007        0.746041         -1.9854
C               -0.17204        1.788826        -2.88235
C               -0.26444        -0.62609        -2.60434
H               0.662158        1.439248        -3.49811
H               -0.91191        2.219188        -3.56064
C               0.392699        2.880953        -1.97979
H               -0.35725        -0.71847        -3.68947
C               1.180444        -0.84171        -2.16971
H                -0.8621        -1.41486        -2.13933
N               1.899152        -1.67305        -2.92452
H               1.418102        -2.08824        -3.71519
N               0.584812         4.05944        -2.57468
H                0.29338        4.117063         -3.5442
C               3.224908        -2.13082        -2.71023
C               3.590801        -3.31562        -3.35666
C               4.883742         -3.8101        -3.22103
C                5.81885        -3.12855        -2.44139
C               5.447615        -1.94475        -1.80726
C               4.155402        -1.43499        -1.93356
H               2.861543        -3.84302        -3.96155
H               5.157209        -4.72899        -3.72441
H               6.824729        -3.51464        -2.33408
H               6.168577        -1.39838        -1.21052
H               3.885911         -0.5121        -1.44467
C               1.194207        5.234657        -2.06972
C               1.574752        5.402806        -0.73528
C               2.160648        6.607408        -0.34476
C               2.367934        7.637608        -1.25865
C               1.981634        7.460103        -2.58786
C               1.398165        6.265798        -2.99416
H               1.417217        4.617317        -0.01431
H               2.453509        6.734205         0.69032
H               2.822734        8.567396        -0.94084
H               2.133951        8.250423        -3.31231
H               1.099614        6.126367        -4.02736
H               -2.49907        0.078332        -1.17012
H               -2.44599        1.766328        -1.67493
C               -2.98413         0.38688        -3.25271
H               -2.89578        -0.68309        -3.45725
H               -2.58107        0.920267        -4.11676
C               -4.46565        0.769888        -3.10649
H               -5.00904        0.464737        -4.00335
H               -4.56231        1.849696        -2.99027
C               -5.10205        0.132679        -1.88718
O               -5.36607         0.77154        -0.86363
N               -5.33397         -1.1917        -1.97759
H               -5.17011        -1.67998        -2.84809
C               -5.96531        -1.92196        -0.90503
H               -6.88121        -1.42291         -0.5795
H               -5.31025        -2.00879        -0.03378
C               -6.31506        -3.30758        -1.38792
O               -6.09196        -3.71886        -2.50851
O               -6.90193        -4.01963         -0.4345
C               -7.27081        -5.36857        -0.79215
H               -8.04047        -5.34699        -1.56201
H               -6.39769        -5.91112         -1.1494
H               -7.65494        -5.81427        0.119832
N               0.939329        0.695633        1.931961
O               -0.72244        -1.06183        0.523167
O               -1.45429        1.707398        1.020775
C               2.418843        0.834824        1.867915
C               0.323647        1.834742         2.63018
C               0.548969        -0.59428        2.532686
H               0.203816        -0.46665        3.561179
C               -0.50746        -1.33215        1.719557
H                1.42102         -1.2543        2.559375
H               0.383856        1.730692        3.715877
H               0.855679        2.745926          2.3413
C               -1.11702        2.019445        2.178316
N               -1.12921        -2.31771        2.370533
H               -0.90152        -2.41483        3.353888
N               -1.94411         2.56875        3.069027
H                -1.5412        2.790124        3.972317
C               -3.29587        2.960751        2.896089
C               -3.82324        3.818027        3.867725
C               -5.14829        4.231276        3.783892
C               -5.95646        3.793819        2.733459
C               -5.42466        2.935626        1.773146
C               -4.09827        2.510327        1.844167
H               -3.19233        4.156536        4.682331
H               -5.54644        4.896468        4.540147
H               -6.98781        4.117288        2.667201
H               -6.03673        2.578021        0.954663
H               -3.71135        1.838059        1.095265
C               -2.08337         -3.2445        1.881453
C               -2.32774        -3.46159         0.52189
C               -3.27097        -4.41903        0.147567
C               -3.96598        -5.15752        1.102635
C               -3.71121        -4.93599         2.45637
C               -2.77552        -3.98448        2.846093
H               -1.79416        -2.90509        -0.23204
H               -3.45646         -4.5857        -0.90706
H               -4.69671        -5.89645        0.798155
H               -4.24038        -5.50212        3.212877
H               -2.57595        -3.81162        3.897505
H               2.781903        -0.02574        1.303578
H               2.638988        1.730987        1.282768
C               3.103676        0.914765        3.232486
H               2.990085        1.916089        3.652039
H               2.646383        0.208625        3.928336
C               4.588161        0.583655        3.107311
H               5.070888        1.208075        2.350695
H               5.095518        0.777185        4.057097
C               4.804735        -0.88395        2.782944
O               4.011236        -1.76359        3.131667
N               5.933778        -1.17481        2.108076
H               6.579875        -0.43569         1.87251
C               6.305218          -2.549        1.848764
H               5.509639         -3.0637        1.307343
H               6.469223        -3.09487        2.782235
C                 7.5665        -2.68111        1.029757
O               7.982556        -3.75242        0.644222
O               8.172897        -1.51998        0.790399
C               9.378318        -1.58354        -0.00297
H               10.12089        -2.19587        0.504514
H               9.151707        -1.99835        -0.98332
H               9.720368        -0.55723        -0.08892
Zn              0.112359        0.775614        -0.08899
     103
B3C cis-fac
N               1.726262         -1.9825        -0.36556
N               2.036206        -0.70222        2.138918
N               4.233803        -0.82863         0.29567
C                 0.6383        -2.03692        -1.37089
C               2.980367        -2.52014        -0.92007
C               1.329853        -2.66661        0.876033
H               2.954338        -3.61156        -0.98598
H               3.088711        -2.12033        -1.93171
C               4.182891        -2.10727        -0.10447
H               1.612588        -3.72337        0.856484
C               1.867255        -2.02781        2.138793
H               0.239387        -2.62398        0.945237
H               -0.21155        -1.49799        -0.94986
H               0.975797        -1.48189        -2.24605
C               2.427521        -0.08488        3.261131
C               2.662835        -0.76909        4.445372
C               2.498092        -2.15327        4.449426
C               2.097042        -2.79249        3.281337
H                 2.5601        0.989032        3.196303
H               2.976188        -0.23268        5.330681
H               2.684574        -2.72625        5.349197
H               1.960741        -3.86602        3.246076
C               5.260681        -0.42708        1.053669
C               6.305471        -1.27005        1.412834
C               6.269953        -2.59026        0.973971
C                5.18708        -3.01801        0.211788
H               5.237539        0.598986        1.398235
H               7.114392        -0.89719        2.026351
H               7.062362        -3.28014        1.235662
H               5.107465        -4.04328        -0.12623
C               0.205087        -3.43873         -1.7975
H               1.046394        -3.98032        -2.23793
H               -0.15112        -4.01747        -0.94065
C               -0.90101        -3.37356        -2.85134
H               -1.11701        -4.37669        -3.21861
H                -0.5813        -2.76007        -3.69408
N               -2.15177        -2.81387        -2.35175
C               -2.53431        -1.54801        -2.57599
H               -2.81244        -3.43523        -1.90612
O               -1.82175        -0.69926        -3.12084
C                -3.9392        -1.15378        -2.13353
H               -3.84172        -0.37582        -1.37649
H               -4.42991        -0.72034        -3.00581
N               -4.75057        -2.22392        -1.60015
C               -5.02827        -2.34986        -0.28406
H                -5.2319        -2.82945        -2.24975
O               -4.54317        -1.59268        0.564722
C               -5.95683        -3.47167        0.097417
H               -6.31651        -4.03218        -0.76466
H               -5.42799        -4.14619        0.773308
H               -6.80553        -3.05131         0.63969
N               2.003285        0.807691         -1.9785
N               0.363645        1.479067        0.237461
N               3.056661         2.36473        0.189696
C               -0.61122         0.77912        1.105885
C               0.743112        2.783139        0.806611
C               -0.14368        1.597756        -1.14149
H               -0.66115        -0.25934        0.767922
H               -0.19144         0.77085        2.113057
H               -0.76089        2.494343        -1.25779
C               0.940446        1.589303        -2.19762
H               -0.77713        0.729744        -1.34428
H               -0.02421         3.53839        0.616487
H               0.832977        2.656788        1.888242
C               2.071264        3.270179        0.276212
C               4.245462        2.751343        -0.28669
C               4.516637        4.059869        -0.66903
C                3.49931        5.003647        -0.56441
C               2.254323         4.60058        -0.09109
H               5.002959        1.984128        -0.38109
H               5.496014        4.320721        -1.04669
H               3.666942        6.031882        -0.85969
H               1.428952        5.297316        -0.01501
C               2.951949        0.704288        -2.91668
C               2.873312        1.369078        -4.13302
C               1.768621        2.185626        -4.36736
C               0.789362        2.301012        -3.38612
H               3.798532        0.072235        -2.67563
H               3.660081        1.255962        -4.86645
H               1.674601         2.72887        -5.29932
H               -0.08046        2.929791        -3.52981
C               -2.02179        1.362771        1.138294
H               -2.00268        2.436812         1.33714
H               -2.52114        1.206564        0.178319
C               -2.82092        0.647894        2.232167
H               -2.64668        -0.42753         2.17371
H               -2.50342         0.99226        3.217157
N                -4.2528        0.846476        2.102662
C               -4.87273        1.954072        2.523187
H                -4.7636         0.15775        1.563694
O               -4.30939        2.870519        3.133212
C                 -6.372        2.044151        2.258188
H               -6.88302        1.925957        3.213634
H               -6.56732        3.050107        1.887269
N               -6.89619        1.066528        1.332001
C               -6.76077        1.215983        -0.00624
H               -7.42161         0.28264        1.688684
O               -6.12753        2.157718        -0.48997
C               -7.43668        0.179433        -0.86654
H               -6.72184        -0.19508        -1.59959
H               -7.83773        -0.65178        -0.28702
H               -8.25278        0.662287        -1.40869
Zn              2.239881        0.222258        0.153108
     103
B3C mer
N               -0.17747         -1.0894        -1.07202
N               1.280089        3.269156        0.185768
N               1.463264         1.07456        -1.61528
C               1.448894        2.467109        -2.09997
C               2.765105        0.683444        -1.01254
C                1.09809        0.171064        -2.71635
H               2.108167        2.593659        -2.96377
H               0.429256        2.684716        -2.42867
C               1.833401        3.447385        -1.02001
H               1.950614        -0.03847        -3.36696
C               0.511608        -1.12965        -2.21837
H               0.347306         0.66957        -3.33303
H               2.866226        1.221869        -0.06776
H               2.693625         -0.3791        -0.77235
C               0.641331         -2.3064        -2.95174
C               0.029469        -3.46291        -2.47989
C                 -0.688        -3.41417         -1.2865
C               -0.76199        -2.20394         -0.6109
H               1.216245        -2.30654         -3.8692
H               0.118973         -4.3913        -3.03011
H               -1.17294        -4.29123        -0.87952
H               -1.30484        -2.11819         0.32302
C               2.710825        4.495407         -1.2953
C               3.020346        5.398049        -0.28248
C               2.449737        5.214827        0.972634
C               1.589544        4.135589        1.154844
H               3.140438        4.592832        -2.28448
H               3.698205        6.221661        -0.46891
H               2.663132        5.882928        1.796377
H               1.133989        3.965892        2.122238
C                4.00661        0.933115        -1.87225
H                4.00572        0.299301        -2.76303
H               4.045451        1.971543         -2.2084
C               5.283581        0.678311        -1.07202
H               6.153719        0.919473        -1.68562
H               5.307196        1.306877        -0.18295
N               5.389769        -0.70157        -0.62307
C               5.489195        -1.06331        0.664484
H               5.406792        -1.43211         -1.3215
O               5.501526        -0.27072        1.610936
C               5.638066        -2.55441         0.94931
H               6.667304        -2.72109          1.2672
H               4.978614        -2.78319        1.786488
N               5.353538        -3.43339        -0.16191
C               4.080994        -3.73777        -0.50602
H                6.11747        -3.90639        -0.62151
O               3.120834         -3.2199        0.071339
C               3.901478        -4.71568        -1.63734
H               3.417693        -4.19842        -2.46835
H                4.84284        -5.14384        -1.98072
H               3.236176        -5.51433        -1.30644
N               -1.53501        1.450135        1.634535
N               0.716113        -0.06068        1.882327
N               -1.88722        1.790303        -1.05412
C               -2.12776        2.710226        1.179171
C               -2.51983         0.34211        1.738081
C                -0.7643         1.60172        2.868887
H               -1.99936        -0.50264        2.192812
H               -2.79582        0.036096         0.72646
H               -1.40281        1.633353        3.756506
C               0.233507        0.473539         3.01142
H               -0.22432        2.547892        2.821883
H               -2.94444        3.046994        1.823049
H               -1.34496        3.472921        1.201095
C               -2.62204        2.563616        -0.24095
C                 1.5923        -1.07131        1.959118
C               2.038889        -1.58032        3.171858
C               1.550234        -1.01791        4.348317
C               0.627495        0.019616        4.267208
H               1.941565        -1.49325        1.026768
H                2.74572        -2.39918        3.184834
H                1.87177        -1.39011          5.3129
H               0.204847         0.46989        5.156402
C               -2.28686        1.616815         -2.3188
C               -3.41805        2.231714        -2.84093
C               -4.17495        3.044429        -2.00245
C                -3.7773        3.203724        -0.67807
H               -1.68648        0.955844        -2.92883
H               -3.69939        2.060153        -3.87117
H               -5.06852        3.534278        -2.36877
H               -4.34921        3.809023        0.013797
C                -3.7849        0.661479         2.53675
H               -3.54005        1.193575        3.460258
H               -4.45118        1.303338         1.95301
C               -4.52399        -0.62089        2.921644
H               -3.88863        -1.24746        3.546794
H               -5.42515        -0.37505        3.483571
N               -4.91986        -1.41714        1.767734
C               -4.25101        -2.50169        1.348772
H                -5.7433        -1.14076        1.251188
O               -3.22399        -2.93107        1.884488
C                -4.8466        -3.26276        0.168724
H               -4.01312        -3.56421        -0.46542
H               -5.31794         -4.1606        0.569194
N               -5.82501        -2.53536        -0.60577
C               -5.44116         -1.6133        -1.52041
H               -6.79808        -2.79482        -0.54248
O               -4.25417        -1.31523        -1.66977
C               -6.53767        -0.97137        -2.33019
H               -6.49615        0.108746         -2.1777
H               -6.35181        -1.16969        -3.38711
H               -7.52877        -1.33621        -2.06193
Zn              -0.13362        0.819058        -0.00397
     103
B3C trans-fac
N               0.188113        -1.26376        0.387433
N               1.016008        0.168447        -1.82481
N               -1.75662        -3.72773        0.848318
C               1.486386        -1.77783        0.877329
C               -0.93003        -1.49077        1.339441
C               -0.09866        -1.81787        -0.94652
H               -1.16236        -1.69078         -1.1598
C               0.687075        -1.11236        -2.03156
H               0.116356        -2.88953         -0.9864
H               -0.73476        -0.89966        2.232807
H               -1.83854        -1.10516        0.873282
C               -1.14732        -2.93373         1.73949
H               1.394972        -2.84216        1.125839
H               2.196552        -1.69442        0.051754
C               1.664441        0.846972        -2.78087
C               1.994318         0.27799        -4.00248
C               1.646388        -1.05317        -4.22704
C               0.991634        -1.76162        -3.22615
H               1.917136        1.875234        -2.55334
H               2.514474         0.86114        -4.75017
H               1.891318        -1.53499        -5.16529
H                0.71648        -2.80052         -3.3577
C               -1.95749        -5.00611        1.179288
C               -1.57365        -5.55494        2.401218
C               -0.94697         -4.7266        3.326903
C               -0.72959         -3.3935        2.990032
H               -2.45474         -5.6205        0.436755
H               -1.76813        -6.59769        2.615356
H               -0.63498         -5.1083        4.291279
H               -0.24638        -2.71232        3.680126
C               1.996358         -0.9772        2.063856
H               2.070821        0.075674        1.769061
H               1.299223        -1.04303        2.902073
C               3.357392        -1.45224        2.567957
H                3.64418        -0.85706        3.436245
H               3.302057        -2.49681        2.874367
N               4.412485        -1.35665        1.568606
C               4.929025        -0.18384        1.181841
H               4.800112        -2.20315         1.17869
O               4.535988        0.907587        1.610773
C               6.074196        -0.22295        0.176549
H               5.788397        0.415117        -0.65962
H               6.942573        0.219947        0.663598
N               6.430149        -1.53466        -0.31208
C               5.805029        -2.09883        -1.37324
H               7.218447        -2.01044        0.101175
O               4.863289        -1.54125        -1.94066
C                 6.3104        -3.45262        -1.80103
H               5.518434        -4.18582        -1.63523
H               6.524306        -3.42463        -2.87019
H               7.203623        -3.76051        -1.25817
N               -0.55158        1.825756        1.937526
N               1.211249        2.910733        -0.17748
N               -1.42221        2.023497        -0.76376
C                -2.1312        1.140103        -1.72216
C               -2.31323        2.406677        0.346461
C               -0.84711        3.195012         -1.4506
H               -1.39758        0.787161        -2.44824
H               -2.48057        0.279493        -1.15008
H               -2.88569        3.305461         0.10232
H               -3.02393        1.588463        0.497547
C               -1.59799        2.616382        1.662094
H               -1.59603        3.978304        -1.59346
C               0.360829        3.775727        -0.74693
H               -0.51849         2.86374        -2.44029
C               2.337111        3.360136        0.391766
C               2.668123        4.709154        0.409879
C               1.786866         5.61539        -0.17513
C               0.615601        5.144436        -0.76086
H               2.985657         2.61421        0.837987
H               3.588037        5.035028        0.876162
H               2.006924        6.675566        -0.17249
H                -0.0934        5.819842        -1.22222
C               0.050962        1.933289        3.129356
C               -0.36937         2.82765        4.104227
C               -1.45211        3.655873        3.819194
C               -2.07357         3.55033        2.580226
H               0.898737        1.283858        3.303003
H               0.148393        2.876715        5.052405
H               -1.80345        4.375737        4.547669
H               -2.91571        4.177904        2.317596
C               -3.29875        1.784816        -2.46721
H               -4.01151        2.229977        -1.76625
H               -2.93847         2.57965        -3.12578
C               -4.02905        0.744758        -3.32078
H               -4.78353         1.23176        -3.93851
H               -3.33123        0.224187        -3.97616
N               -4.69249        -0.25432        -2.49596
C               -4.16806        -1.45565        -2.21106
H               -5.50861        0.035042        -1.97503
O               -3.14194        -1.90397        -2.73226
C               -4.92635        -2.30934        -1.19969
H               -5.47364        -3.07562        -1.74852
H               -4.17217        -2.79882        -0.58235
N               -5.86352        -1.58326        -0.37165
C                -5.4354        -0.75706        0.609025
H               -6.85126        -1.76581        -0.46828
O               -4.23178        -0.53903        0.783396
C               -6.49756         -0.1017        1.451387
H               -6.42115        0.980235        1.326551
H               -7.50378        -0.42447        1.186126
H               -6.30434        -0.33369        2.499752
Zn              0.324315        0.932494         0.11519
