     3
CuCl2
  Cu      0.000000       0.000000       0.000000
  Cl      0.000000      -0.000000      -2.057553
  Cl     -0.000000       0.000000       2.057553
     46
Ligand
  C       2.206042      -1.135091      -0.127068
  C       0.807431      -1.196762      -0.130998
  C       0.064700      -0.017017      -0.025309
  C       0.784730       1.177507       0.072843
  C       2.184445       1.142622       0.066914
  N       2.875866       0.009779      -0.024048
  H       0.297529      -2.157953      -0.211328
  H       0.257816       2.123631       0.205460
  C       2.969877       2.401071       0.170138
  C       2.503459       3.604129      -0.384940
  C       4.350816       4.683518       0.343751
  C       4.830085       3.487028       0.882504
  N       4.146033       2.355457       0.797317
  H       1.557523       3.637349      -0.936367
  H       4.925567       5.612114       0.431300
  H       5.796066       3.452634       1.399203
  C       3.015726      -2.376609      -0.248998
  C       2.572142      -3.470792      -1.009979
  C       4.443523      -4.624339      -0.483325
  C       4.899268      -3.533790       0.261288
  N       4.192148      -2.419329       0.377929
  H       1.625508      -3.425389      -1.559234
  H       5.037528      -5.541516      -0.562422
  H       5.865293      -3.572387       0.777619
  C      -1.413197      -0.033382      -0.003971
  C      -2.143432       1.015990      -0.574955
  C      -2.105517      -1.091971       0.594694
  C      -3.535950       0.999694      -0.569002
  H      -1.648621       1.851360      -1.072585
  C      -3.499353      -1.121652       0.606580
  H      -1.579241      -1.916366       1.078077
  C      -4.226870      -0.074065       0.017467
  N       3.280033      -4.587632      -1.123977
  N       3.187495       4.737890      -0.296044
  O      -4.122338      -2.199676       1.138512
  O      -5.586420      -0.119062      -0.010478
  C      -4.971730      -1.966498       2.243571
  H      -5.806350      -1.298950       1.982183
  H      -5.366651      -2.944560       2.547855
  H      -4.406984      -1.532691       3.087195
  C      -6.122669      -0.582793      -1.235655
  H      -5.789416      -1.612926      -1.444518
  H      -7.215737      -0.571298      -1.132324
  H      -5.828175       0.075096      -2.069596
  O      -4.208957       1.994882      -1.200358
  C      -5.021235       2.814549      -0.383941
  H      -5.482347       3.560303      -1.044540
  H      -5.809151       2.233794       0.120025
  H      -4.413229       3.337356       0.374694
     52
L-CuCl2
  C       0.907745       1.198903      -0.158110
  C      -0.483535       1.245626      -0.076167
  C      -1.210543       0.051854      -0.210488
  C      -0.500493      -1.145365      -0.392948
  C       0.891674      -1.099084      -0.459951
  N       1.534549       0.054994      -0.382851
  H      -1.006829       2.177358       0.140967
  H      -1.040092      -2.089284      -0.476117
  C       1.802160      -2.263922      -0.571637
  C       1.399302      -3.560924      -0.903637
  C       3.974600      -3.005593      -0.447618
  N       3.100523      -2.016701      -0.340911
  H       0.348687      -3.785353      -1.113072
  H       5.026085      -2.751109      -0.289035
  C       1.835029       2.337745       0.045076
  C       1.451475       3.682082       0.067037
  C       3.602698       4.322809       0.394199
  C       4.016474       2.988888       0.364596
  N       3.128654       2.019503       0.204719
  H       0.405067       3.968737      -0.077444
  H       4.330063       5.127793       0.538145
  H       5.063648       2.686788       0.452040
  C      -2.684877       0.050801      -0.126802
  C      -3.365644      -1.017582       0.471164
  C      -3.421800       1.119317      -0.636576
  C      -4.751967      -1.000367       0.550750
  H      -2.838805      -1.855289       0.929984
  C      -4.821065       1.143277      -0.586220
  H      -2.935644       1.959080      -1.135357
  C      -5.503401       0.064149       0.011504
  Cu      3.613416      -0.040461       0.218021
  Cl      3.010507      -0.329093       2.361891
  Cl      5.361057       0.130484      -1.139366
  N       2.327424       4.662835       0.246886
  N       2.261455      -4.565953      -0.994507
  C       3.541773      -4.294185      -0.769672
  H       4.257729      -5.118232      -0.847969
  O      -6.857691       0.073049       0.125111
  O      -5.388015      -2.033418       1.164646
  O      -5.389076       2.243248      -1.108175
  C      -5.951828      -1.729320       2.426506
  H      -6.712855      -0.936176       2.349955
  H      -6.419871      -2.650840       2.796198
  H      -5.169921      -1.413544       3.138002
  C      -7.552240      -0.938649      -0.580967
  H      -7.234381      -1.942933      -0.263595
  H      -8.618857      -0.802118      -0.360236
  H      -7.394011      -0.836481      -1.668841
  C      -6.729387       2.275487      -1.540943
  H      -7.437296       2.274663      -0.701080
  H      -6.835136       3.207727      -2.111411
  H      -6.960110       1.427476      -2.207251
     12
Cys2- (I)
N        0.028484000      1.707767000      0.490275000
H        0.750034000      1.924064000     -0.211529000
C        0.323488000      0.306387000      0.761032000
H        0.744062000      0.193344000      1.790663000
C       -0.952375000     -0.577445000      0.749366000
C        1.490447000     -0.252876000     -0.133375000
H       -0.577429000     -1.615720000      0.692831000
H       -1.438410000     -0.476712000      1.746870000
S       -2.181260000     -0.219415000     -0.558241000
O        2.053901000      0.578352000     -0.890536000
O        1.808484000     -1.448454000      0.050822000
H       -0.845920000      1.635726000     -0.063326000
     12
Cys2- (II)
N       -0.070341000      1.548068000      0.406300000
H        0.873333000      1.849398000      0.136909000
C       -0.224690000      0.233324000     -0.207560000
H       -0.060497000      0.281419000     -1.316046000
C        0.879928000     -0.689456000      0.299948000
C       -1.704951000     -0.247816000     -0.061552000
H        0.763809000     -0.762790000      1.401608000
H        0.663275000     -1.698159000     -0.095698000
S        2.574762000     -0.121914000     -0.146516000
O       -1.917345000     -1.470347000      0.096684000
O       -2.566152000      0.661178000     -0.194784000
H       -0.777468000      2.141331000     -0.026827000
     12
Cys2- (III)
N        0.000827000      1.570707000     -0.526163000
H       -0.519053000      1.883633000      0.301965000
C       -0.242800000      0.133120000     -0.512270000
H       -0.148121000     -0.280905000     -1.536052000
C        0.776394000     -0.623417000      0.377746000
C       -1.689919000     -0.175413000     -0.010066000
H        0.499142000     -0.384839000      1.427358000
H        0.576051000     -1.705880000      0.250867000
S        2.540035000     -0.217456000      0.082604000
O       -2.173451000      0.648009000      0.809818000
O       -2.217112000     -1.232869000     -0.423018000
H        1.008088000      1.645472000     -0.309529000
     12
Cys2- (IV)
N       -1.119815000      1.740737000     -0.501665000
H       -1.692261000      1.586759000      0.340850000
C       -0.318074000      0.498283000     -0.512799000
H       -0.010457000      0.234407000     -1.540822000
C        0.968524000      0.669851000      0.338456000
C       -1.290568000     -0.616436000      0.017804000
H        1.271294000      1.735980000      0.168959000
H        0.622588000      0.642884000      1.395331000
S        2.406840000     -0.407815000      0.053630000
O       -1.934475000     -0.278385000      1.051852000
O       -1.383622000     -1.680098000     -0.617187000
H       -0.476401000      2.497530000     -0.248829000
     13
Cys-
  N      -1.496406       1.692931      -0.065274
  H      -2.372563       1.171592      -0.214807
  C      -0.508235       0.649981      -0.346268
  H      -0.286579       0.663457      -1.432016
  C       0.793641       0.925664       0.381982
  C      -1.046108      -0.779288      -0.017890
  H       1.127508       1.954715       0.177811
  H       0.630514       0.828491       1.470029
  S       2.128047      -0.220817      -0.112503
  O      -2.289005      -0.890344      -0.022274
  H       3.082599       0.753488      -0.192852
  O      -0.172121      -1.643748       0.195899
  H      -1.502163       1.805407       0.952852
     14
Cys
  N      -1.475435       1.689108      -0.347448
  H      -1.818307       1.690315       0.612665
  C      -0.462219       0.670606      -0.487741
  H      -0.225595       0.521094      -1.553729
  C       0.833424       0.986405       0.273815
  C      -1.048051      -0.620713       0.056197
  H       1.211117       1.960318      -0.074906
  H       0.595672       1.060321       1.346606
  S       2.098876      -0.300746       0.002211
  O      -1.624353      -0.687314       1.110142
  H       3.005486       0.211546       0.860196
  O      -0.835112      -1.667397      -0.737529
  H      -1.189265      -2.446041      -0.278899
  H      -1.096281       2.610523      -0.549707
     19
His-
  N       2.530054      -1.433475      -0.592452
  H       3.096300      -1.107077       0.201482
  C       1.384350      -0.537207      -0.556714
  H       1.020624      -0.313115      -1.577017
  C       0.221810      -1.144530       0.248981
  C       1.860249       0.820755       0.087080
  H       0.080852      -2.197854      -0.057368
  H       0.540134      -1.173899       1.308415
  C      -1.111021      -0.478904       0.123796
  O       2.733988       0.692102       0.967354
  O       1.310263       1.866659      -0.317190
  N      -2.293876      -1.158116       0.324142
  C      -1.371237       0.835266      -0.195871
  C      -3.246649      -0.279104       0.134101
  N      -2.739599       0.943752      -0.184537
  H      -0.643099       1.627899      -0.405622
  H      -4.319301      -0.466485       0.207438
  H      -3.265795       1.783219      -0.378629
  H       2.235214      -2.385554      -0.378308
     13
[CuCys] (N,S)
  N      -0.258978      -1.237923       0.305754
  C      -0.907272       0.065437       0.529498
  H      -0.917797       0.287593       1.606618
  C      -0.255126       1.242931      -0.209758
  C      -2.366364      -0.039116       0.006307
  H      -0.470271       1.165957      -1.292755
  H      -0.766617       2.158119       0.129442
  S       1.551469       1.449196      -0.069529
  O      -2.663144      -1.065579      -0.614032
  O      -3.062806       0.971697       0.223431
  Cu      1.634857      -0.741490      -0.033676
  H      -0.437722      -1.832339       1.114570
  H      -0.848917      -1.662279      -0.440551
     13
[CuCys] (O,S)
  N      -2.666257       0.964860      -0.420776
  H      -3.147384       0.643256       0.415291
  C      -1.302674       0.574694      -0.433123
  H      -0.888484       0.660565      -1.452113
  C      -0.392867       1.462868       0.503283
  C      -1.240456      -0.917179       0.006685
  H      -0.727551       2.503649       0.378614
  H      -0.545799       1.176391       1.555616
  S       1.371381       1.448569       0.052582
  O      -2.160817      -1.392386       0.626897
  O      -0.158214      -1.570111      -0.332981
  H      -2.840191       1.941249      -0.628123
  Cu      1.415150      -0.685468      -0.033709
     13
[CuCys] (N,O)
  N       0.708977      -1.400722       0.117874
  C      -0.452047      -0.552973      -0.249371
  H      -0.560355      -0.605350      -1.346551
  C      -1.751683      -1.018784       0.385844
  C      -0.220137       0.962760       0.059325
  H      -1.947662      -2.072704       0.118347
  H      -1.670468      -0.962294       1.487081
  S      -3.144931      -0.057965      -0.210414
  8       0.980342       1.396814       0.062600
  8      -1.226726       1.636934       0.233779
  H       0.694301      -2.272775      -0.409379
  Cu      2.231782      -0.079454      -0.067450
  H       0.632831      -1.666220       1.102220
     13
[CuCys] (O,O)
  N      -1.461304       2.360169       0.165501
  H      -0.895821       2.620992      -0.639302
  C      -1.358370       0.949194       0.410530
  H      -1.658000       0.708279       1.445306
  C      -2.212611       0.056023      -0.520237
  C       0.081381       0.490811       0.254927
  H      -3.261750       0.391390      -0.436123
  H      -1.896668       0.206052      -1.567136
  S      -2.203619      -1.678663      -0.052558
  8       0.914655       1.227133      -0.334560
  8       0.383552      -0.666141       0.662133
  H      -2.422895       2.647119       0.008365
  Cu      2.281866      -0.334501      -0.090365
     13
[CuCys] (N,S,O)
  N      -0.232964      -0.217053       1.690015
  C      -0.857758       0.781682       0.808942
  H      -1.594987       1.415339       1.330206
  C       0.220864       1.709836       0.228480
  C      -1.623811       0.021471      -0.321347
  H      -0.257829       2.383216      -0.499634
  H       0.638885       2.343562       1.030199
  S       1.644341       0.891385      -0.600417
  O      -2.576805       0.555526      -0.839154
  O      -1.123301      -1.140174      -0.609434
  H      -0.936346      -0.829206       2.100338
  Cu      0.701104      -0.988610      -0.046022
  H       0.304619       0.213228       2.442360
     15
[CuCysCl2]2- (N,S)
  N       0.797611       0.765097      -0.260825
  C       1.884937       0.016064       0.370545
  H       1.888547       0.226423       1.452058
  C       1.627283      -1.472515       0.169957
  C       3.266085       0.409409      -0.250846
  H       1.816887      -1.710871      -0.893177
  H       2.363881      -2.040903       0.760035
  S      -0.074612      -1.962096       0.614124
  O       3.193893       0.971762      -1.369978
  O       4.271476       0.078587       0.401662
  Cu     -1.087157       0.016467      -0.021390
  Cl     -1.684477       2.220430       0.633688
  Cl     -3.088497      -0.789268      -0.730928
  H       0.658108       1.680194       0.171287
  H       1.158417       0.955176      -1.208427
     15
[CuCysCl2]2- (O,S)
  N       3.913506      -0.251590       0.249516
  H       4.192493       0.467319      -0.430966
  C       2.500618      -0.459122      -0.101351
  H       2.451793      -1.223985      -0.900701
  C       1.718076      -1.019490       1.076739
  C       1.903424       0.834011      -0.727960
  H       2.359924      -1.773094       1.570151
  H       1.540591      -0.212723       1.814072
  S       0.150900      -1.822966       0.624555
  O       2.725038       1.586982      -1.278235
  O       0.658020       1.038569      -0.670008
  H       3.899868       0.277001       1.126892
  Cu     -0.978583       0.061374      -0.033048
  Cl     -1.950168       1.865472       1.073767
  Cl     -2.736414      -1.013859      -1.065484
       15
[CuCysCl2]2- (N,O)
  N      -0.705841      -0.773290      -0.433407
  C      -1.716552       0.268397      -0.621832
  H      -2.299108       0.088583      -1.541668
  C      -2.710589       0.205300       0.557128
  C      -1.062472       1.655071      -0.712962
  H      -2.192245       0.611151       1.449434
  H      -3.518738       0.918788       0.320730
  S      -3.305645      -1.484749       0.861147
  O       0.159903       1.724213      -0.318503
  O      -1.735420       2.603700      -1.107900
  H      -0.467220      -1.267636      -1.291663
  Cu      1.084722       0.015481       0.025960
  Cl      2.101993      -1.734426      -1.128166
  Cl      2.696190       0.702164       1.449067
  H      -1.175690      -1.478274       0.187699
     15
[CuCysCl2]2- (O,O)
  N       2.369259      -1.284459       1.912800
  H       1.831072      -2.032983       1.470107
  C       2.388863      -0.186231       0.929827
  H       2.688615       0.756942       1.414037
  C       3.361806      -0.437181      -0.240632
  C       0.951714      -0.029261       0.468500
  H       4.287632      -0.821293       0.255479
  H       2.951784      -1.306547      -0.798964
  S       3.714586       0.977859      -1.299991
  O       0.351147      -1.052233       0.016761
  O       0.303801       1.040368       0.595607
  H       3.324919      -1.642904       1.960405
  Cu     -1.405124       0.036194      -0.031626
  Cl     -2.726753      -1.547010      -0.931721
  Cl     -2.908983       1.626632       0.471794
     15
[CuCysCl2]2- (N,S,O)
N        0.807738000      0.299513000      1.587087000
C        2.000731000     -0.033741000      0.844359000
H        2.950573000      0.179671000      1.370529000
C        1.937696000     -1.508847000      0.454538000
C        2.042642000      0.769883000     -0.477319000
H        2.747927000     -1.719527000     -0.260964000
H        2.096307000     -2.142390000      1.345925000
S        0.303067000     -1.951710000     -0.243049000
O        3.116685000      1.179561000     -0.889217000
O        0.908493000      0.875998000     -1.053967000
H        0.719486000      1.280938000      1.837044000
Cu      -0.638090000      0.077926000     -0.168018000
Cl      -2.530694000     -1.026918000     -0.170574000
Cl      -1.541003000      2.072037000      0.264300000
H        0.618087000     -0.303037000      2.381834000
     22
[CuHisCl2]- (I)
  N       0.943798      -1.103880       0.053706
  C       1.944649      -0.075128       0.340885
  C       1.863390       1.072604      -0.645070
  C       3.380665      -0.718073       0.429003
  C       0.640279       1.899929      -0.453891
  O       4.323458       0.066774       0.254743
  N      -0.569770       1.329740      -0.123819
  C       0.468960       3.261938      -0.497428
  C      -1.447563       2.297994       0.027994
  N      -0.857495       3.487893      -0.194547
  H       1.170075       4.066086      -0.701980
  H      -2.483778       2.124042       0.322454
  H      -1.311078       4.388024      -0.127878
  H       1.895907       0.667778      -1.673977
  H       2.779851       1.664676      -0.515958
  O       3.359657      -1.932275       0.702912
  Cu     -1.026602      -0.676310       0.057609
  H       1.088692      -1.468956      -0.891346
  H       1.223056      -1.910322       0.629296
  Cl     -3.029066      -0.228966       1.007017
  Cl     -1.412196      -2.579517      -1.070523
  H       1.727260       0.318036       1.350736
     22
[CuHisCl2]- (II)
  N       0.435498      -1.119470      -0.038676
  C      -0.764705      -0.290195      -0.031193
  H      -0.946912      -0.004115       1.019398
  C      -2.008182      -1.003044      -0.571626
  C      -0.414250       1.032693      -0.769121
  C      -3.315912      -0.477157      -0.071512
  O      -1.313599       1.660599      -1.319208
  N      -4.223983      -1.297545       0.556045
  C      -3.806526       0.809406      -0.124477
  C      -5.239441      -0.533573       0.874647
  N      -5.033899       0.752870       0.484104
  H      -3.347454       1.703382      -0.539258
  H      -6.146906      -0.852003       1.388835
  H      -5.661176       1.532548       0.622667
  H      -1.971351      -2.061407      -0.269657
  H      -1.977784      -0.970914      -1.674183
  O       0.813885       1.359992      -0.710416
  Cu      2.121220       0.051423       0.033585
  H       0.580490      -1.612243      -0.920552
  H       0.474297      -1.828450       0.690445
  Cl      3.565028       1.459098       0.940046
  Cl      3.289673      -1.879249      -0.228592
     22
[CuHisCl2]- (III)
  N       0.442788       0.785544       0.924451
  C      -0.726149       0.138736       0.335959
  H      -0.850916       0.581807      -0.667447
  C      -2.012729       0.352214       1.138153
  C      -0.358351      -1.352564       0.098130
  C      -3.283163       0.239719       0.356976
  O      -1.248299      -2.197016       0.115777
  N      -4.205353       1.259815       0.341529
  C      -3.723420      -0.800656      -0.431944
  C      -5.179704       0.852846      -0.433727
  N      -4.934190      -0.390297      -0.927736
  H      -3.243322      -1.752139      -0.646466
  H      -6.083789       1.412060      -0.677015
  H      -5.524925      -0.917138      -1.555430
  H      -2.004079       1.369771       1.558647
  H      -2.019400      -0.358907       1.982383
  O       0.879291      -1.558319      -0.120857
  Cu      2.104650       0.008279       0.006314
  H       0.494446       0.636977       1.931469
  H       0.536911       1.782016       0.720441
  Cl      4.039246      -1.051573      -0.136076
  Cl      2.619029       2.162215      -0.542632
     22
[CuHisCl2]- (IV)
  N       3.624426      -0.715037      -0.036077
  C       2.273341      -1.177658      -0.320911
  C       1.599817      -0.268737      -1.350542
  C       1.462836      -1.425677       0.984659
  C       1.230204       1.065415      -0.800051
  O       0.188971      -1.482765       0.912695
  N       0.075628       1.203208      -0.071555
  C       1.847354       2.293756      -0.852131
  C      -0.032566       2.453636       0.301006
  N       1.029998       3.156303      -0.149511
  H       2.766329       2.619429      -1.331833
  H      -0.879500       2.846178       0.864023
  H       1.188956       4.143141      -0.004652
  H       0.676783      -0.749764      -1.717257
  H       2.289169      -0.145857      -2.199479
  O       2.121366      -1.634199       1.999287
  Cu     -1.220942      -0.388736       0.179956
  H       3.539573       0.263556       0.250854
  H       3.864902      -1.183714       0.842610
  Cl     -2.895320       0.939093       0.905886
  Cl     -1.943559      -1.678063      -1.517667
  H       2.343051      -2.177166      -0.790739
     39
[Cu(His)2] (I)
  N      -0.596176       1.041181       1.601750
  C      -1.663763       1.765747       0.906184
  C      -3.001016       1.029867       1.073075
  C      -1.294076       1.858116      -0.595575
  C      -3.074676      -0.279901       0.357716
  O      -0.626908       0.853209      -1.031784
  N      -2.120747      -1.262433       0.510792
  C      -3.983819      -0.681639      -0.589014
  C      -2.435428      -2.224263      -0.328737
  N      -3.562991      -1.920602      -1.005011
  H      -4.858672      -0.189681      -1.004712
  H      -1.851493      -3.125361      -0.507752
  H      -3.992480      -2.485858      -1.725295
  H      -3.793326       1.687681       0.689733
  H      -3.198464       0.892111       2.152748
  8      -1.671773       2.822632      -1.236234
  H      -1.781421       2.789621       1.295670
  H      -0.887369       0.723106       2.524889
  H       0.258360       1.601923       1.697860
  Cu      0.003336      -0.417573       0.325284
  N       1.285899      -1.322391       1.650705
  C       2.460209      -1.633975       0.822490
  C       3.378578      -0.411350       0.710332
  C       1.983113      -2.059013      -0.588725
  C       2.748926       0.783757       0.066265
  O       0.758964      -1.762514      -0.853568
  N       2.223405       1.838289       0.782584
  C       2.575082       1.013179      -1.282229
  C       1.756213       2.680797      -0.116020
  N       1.957692       2.226183      -1.372382
  H       2.815775       0.401846      -2.147897
  H       1.246394       3.622393       0.085591
  H       1.540125       2.618323      -2.207408
  H       4.250354      -0.737391       0.125460
  H       3.742316      -0.123002       1.710540
  O       2.788927      -2.587087      -1.329046
  H       3.044427      -2.467613       1.245628
  H       1.543586      -0.782936       2.476628
  H       0.825840      -2.174975       1.966505
     39
[Cu(His)2] (II)
  N      -1.665928      -1.124553      -0.790317
  C      -2.748769      -0.289520      -0.238034
  C      -4.146587      -0.780517      -0.612414
  C      -2.470074       1.179649      -0.639053
  C      -5.216282      -0.408453       0.363799
  O      -1.213497       1.460297      -0.789194
  O      -3.384311       1.965852      -0.762882
  N      -5.837299      -1.373313       1.116539
  C      -5.721084       0.833902       0.680300
  C      -6.702535      -0.739904       1.868781
  N      -6.669210       0.599414       1.640568
  H      -5.457322       1.819467       0.308585
  H      -7.378041      -1.195083       2.593112
  H      -7.238511       1.300923       2.094715
  H      -1.536619      -1.998268      -0.280051
  H      -1.871400      -1.386432      -1.756713
  H      -2.640878      -0.325301       0.859804
  H      -4.392519      -0.416510      -1.623687
  H      -4.139122      -1.881032      -0.641039
  Cu     -0.000082       0.000444      -0.789387
  N       1.665502       1.125173      -0.788421
  C       2.748630       0.289510      -0.237419
  C       4.146373       0.780988      -0.611687
  C       2.469691      -1.179121      -0.640110
  C       5.216442       0.408383       0.364192
  O       1.213088      -1.459564      -0.789853
  O       3.383982      -1.965287      -0.764192
  N       5.838144       1.372480       1.117405
  C       5.721001      -0.834357       0.679586
  C       6.703604       0.738099       1.868731
  N       6.669706      -0.601009       1.639393
  H       5.456784      -1.819550       0.307259
  H       7.379626       1.192426       2.593104
  H       7.238943      -1.303178       2.092611
  H       1.535065       1.997588      -0.276260
  H       1.871047       1.389210      -1.754266
  H       2.641466       0.323995       0.860603
  H       4.392311       0.417595      -1.623165
  H       4.138574       1.881603      -0.639615
     39
[Cu(His)2] (III)
  N      -0.897573       1.171233       1.585642
  C      -2.195433       1.621460       1.086475
  C      -3.232191       0.507652       1.202220
  C      -2.068393       2.068965      -0.404109
  C      -2.982195      -0.654417       0.295780
  O      -1.002778       1.688855      -0.977826
  N      -1.719887      -1.069639      -0.060388
  C      -3.891047      -1.462228      -0.340813
  C      -1.847334      -2.085141      -0.891430
  N      -3.151316      -2.357872      -1.075859
  H      -4.977166      -1.457931      -0.342389
  H      -1.008482      -2.582386      -1.377028
  H      -3.518224      -3.075559      -1.686537
  H      -4.207227       0.945601       0.948539
  H      -3.297421       0.163969       2.252592
  O      -3.013834       2.701292      -0.852344
  H      -2.572378       2.489923       1.652747
  H      -0.963043       0.741587       2.507380
  H      -0.249124       1.953055       1.656040
  N       1.176132      -1.339234       1.769409
  C       2.359976      -1.681423       0.991710
  C       3.370913      -0.532988       1.026978
  C       1.992355      -2.017083      -0.477228
  C       3.003381       0.672292       0.220070
  O       0.894950      -1.509824      -0.912565
  N       1.707472       1.053178      -0.041378
  C       3.842223       1.561072      -0.406574
  C       1.747357       2.124983      -0.810505
  N       3.027286       2.467915      -1.040994
  H       4.926093       1.608632      -0.461359
  H       0.853474       2.598684      -1.222295
  H       3.329720       3.239953      -1.619933
  H       4.328325      -0.918665       0.649160
  H       3.545083      -0.245857       2.081463
  O       2.769975      -2.714198      -1.101950
  Cu      0.005507      -0.042063       0.098924
  H       2.879218      -2.577630       1.375356
  H       1.432620      -1.064454       2.716175
  H       0.559849      -2.146022       1.848307
     39
[Cu(His)2] (IV)
N       -1.169518000      0.876881000      1.920254000
C       -2.492401000      1.122542000      1.371160000
C       -3.241205000     -0.201781000      1.201329000
C       -2.418851000      1.819144000     -0.013919000
C       -2.735076000     -1.081009000      0.098295000
O       -1.302704000      1.701381000     -0.630110000
N       -1.429992000     -1.100210000     -0.340378000
C       -3.449211000     -1.982600000     -0.654804000
C       -1.351908000     -1.973375000     -1.320510000
N       -2.556085000     -2.536474000     -1.538957000
H       -4.500707000     -2.254930000     -0.639468000
H       -0.453353000     -2.204110000     -1.888920000
H       -2.769192000     -3.224985000     -2.248311000
H       -4.295594000      0.029880000      0.994699000
H       -3.219602000     -0.756185000      2.158456000
O       -3.430327000      2.366009000     -0.416627000
H       -3.115959000      1.776666000      2.006193000
H       -1.216561000      0.439771000      2.837782000
H       -0.622448000      1.734427000      2.006784000
N        1.169178000      0.877055000     -1.920188000
C        2.492147000      1.122603000     -1.371292000
C        3.240842000     -0.201862000     -1.201860000
C        2.418813000      1.818994000      0.013881000
C        2.735065000     -1.080924000     -0.098557000
O        1.302786000      1.701012000      0.630292000
N        1.430043000     -1.100236000      0.340327000
C        3.449526000     -1.982007000      0.654830000
C        1.352326000     -1.972987000      1.320841000
N        2.556661000     -2.535748000      1.539330000
H        4.501094000     -2.254058000      0.639478000
H        0.453935000     -2.203651000      1.889541000
H        2.770041000     -3.223910000      2.248939000
H        4.295419000      0.029449000     -0.995826000
H        3.218532000     -0.756174000     -2.159026000
O        3.430271000      2.365963000      0.416483000
Cu      -0.000068000      0.345936000      0.000030000
H        3.115647000      1.776810000     -2.006305000
H        1.216023000      0.440033000     -2.837765000
H        0.622066000      1.734596000     -2.006518000
     39
[Cu(His)2] (V)
  N       1.798333       0.064691      -2.297454
  C       2.593872       0.854556      -1.359114
  C       3.409398      -0.029864      -0.423169
  C       1.682288       1.791871      -0.527820
  C       2.599044      -0.959348       0.427003
  O       0.430949       1.640826      -0.735749
  N       1.243373      -1.129624       0.280225
  C       3.024520      -1.781591       1.442928
  C       0.847934      -2.024273       1.164317
  N       1.901564      -2.439357       1.888440
  H       4.008664      -1.946834       1.871972
  H      -0.179321      -2.363237       1.281157
  H       1.865379      -3.126064       2.630090
  H       3.986425       0.648290       0.223072
  H       4.143472      -0.611467      -1.008959
  O       2.200547       2.577232       0.253196
  Cu     -0.151956      -0.241128      -0.905895
  H       3.314641       1.518075      -1.871469
  H       2.336887      -0.706688      -2.686274
  H       1.494754       0.644850      -3.075841
  N      -1.914814       0.501458      -1.607560
  C      -2.960248      -0.221663      -0.866787
  C      -3.370730       0.542513       0.404902
  C      -2.453990      -1.644545      -0.527383
  C      -2.195691       1.089142       1.145070
  O      -1.209121      -1.862289      -0.798817
  N      -1.269708       0.266868       1.741676
  C      -1.758205       2.394672       1.209878
  C      -0.303042       1.056783       2.148263
  N      -0.560940       2.354614       1.872071
  H      -2.183613       3.321999       0.834904
  H       0.623580       0.740901       2.626278
  H       0.157566       3.071225       1.836460
  H      -3.944692      -0.165053       1.021988
  H      -4.043483       1.371605       0.133451
  O      -3.234757      -2.438492      -0.045982
  H      -3.862694      -0.357499      -1.484671
  H      -1.883253       1.500521      -1.399965
  H      -2.004085       0.373809      -2.612730
     39
[Cu(His)2] (VI)
  N      -1.931950      -0.019610       1.170441
  C      -2.531560       0.386328      -0.115032
  C      -2.606129       1.888162      -0.242521
  C      -3.854697      -0.435539      -0.284666
  C      -1.243652       2.508360      -0.323514
  O      -4.716988       0.023110      -1.017919
  N      -0.108708       1.899720       0.189815
  C      -0.854526       3.684022      -0.913225
  C       0.932028       2.675635      -0.090340
  N       0.507277       3.763037      -0.750082
  H      -1.428762       4.444789      -1.434222
  H       1.994218       2.453599       0.108781
  H       1.111859       4.499546      -1.092873
  H      -3.176362       2.303304       0.609314
  H      -3.198098       2.120311      -1.139078
  O      -3.790314      -1.528426       0.353249
  H      -2.254306       0.615713       1.903014
  H      -2.448619      -0.921684       1.323308
  H      -1.874658       0.007774      -0.921326
  N       1.931847       0.020357       1.170233
  C       2.531635      -0.386414      -0.114925
  C       2.606086      -1.888376      -0.241267
  C       3.854755       0.435386      -0.284865
  C       1.243599      -2.508565      -0.322948
  O       4.717162      -0.023446      -1.017872
  N       0.108879      -1.900770       0.191822
  C       0.854347      -3.683188      -0.914647
  C      -0.931972      -2.676139      -0.089553
  N      -0.507390      -3.762488      -0.751133
  H       1.428432      -4.442995      -1.437203
  H      -1.994074      -2.454598       0.110341
  H      -1.112062      -4.498502      -1.094845
  H       3.175621      -2.302860       0.611389
  H       3.198855      -2.121231      -1.137136
  O       3.790368       1.528565       0.352677
  Cu     -0.000030      -0.000032       0.931126
  H       2.254365      -0.614439       1.903221
  H       2.448646       0.922410       1.322495
  H       1.874816      -0.008391      -0.921551
     16
[CuCysCl2]- (N,O)
  N      -0.208547       0.397963       1.518213
  C      -1.485383      -0.044842       0.965492
  H      -2.267377      -0.161573       1.735256
  C      -1.942832       0.984704      -0.061166
  C      -1.260060      -1.424910       0.286449
  H      -2.068957       1.959899       0.435101
  H      -1.161926       1.105715      -0.829325
  S      -3.530786       0.496021      -0.814421
  8      -0.073366      -1.599531      -0.156512
  H      -3.762711       1.711024      -1.360848
  O      -2.211806      -2.183760       0.203822
  H       0.001851      -0.053321       2.405298
  Cu      1.201859      -0.096186       0.103225
  Cl      1.570297       2.155842      -0.086418
  Cl      3.068663      -1.022189      -0.625207
  H      -0.093668       1.410086       1.598740
     16
[CuCysCl2]- (O,O)
  N       2.694413       1.710516      -1.485551
  H       2.058925       2.369593      -1.032831
  C       2.458578       0.411843      -0.890658
  H       2.766931      -0.398551      -1.572701
  C       3.198738       0.239852       0.443216
  C       0.962390       0.257596      -0.640802
  H       4.271523       0.425865       0.271095
  H       2.815267       0.991191       1.151883
  S       2.994843      -1.439256       1.134074
  O       0.327086       1.266194      -0.237879
  H       3.897732      -1.273233       2.125895
  O       0.408839      -0.855446      -0.776152
  H       3.647355       2.021457      -1.310914
  Cu     -1.392817       0.033674      -0.062975
  Cl     -2.537064       1.277045       1.355278
  Cl     -2.842351      -1.441757      -0.820618
     16
[CuCysCl2]- (N,S)
  N      -0.746816       0.928891      -0.071333
  C      -1.873345       0.084606      -0.473412
  H      -2.076957       0.191629      -1.550325
  C      -1.596270      -1.369736      -0.144890
  C      -3.155755       0.512143       0.345426
  H      -1.473938      -1.487288       0.942408
  H      -2.438722      -1.988727      -0.476953
  S      -0.032836      -1.899551      -0.945849
  O      -2.902486       1.326094       1.258192
  O      -4.200086      -0.050585       0.010614
  Cu      1.084188       0.153853       0.016751
  Cl      2.014818       2.078914      -0.635917
  Cl      2.577320      -1.100567       1.077941
  H      -0.622905       1.725865      -0.696480
  H       0.551727      -2.552788       0.084232
  H      -1.121094       1.342104       0.816655
     16
[CuCysCl2]- (O,S)
  N       3.414993       0.760675      -0.530454
  H       3.920688       0.420436       0.290556
  C       2.057226       0.278749      -0.401434
  H       1.340253       0.944548      -0.911999
  C       1.909002      -1.141043      -0.976537
  C       1.694913       0.235870       1.093040
  H       2.160012      -1.122179      -2.049860
  H       2.625246      -1.814262      -0.478186
  S       0.244524      -1.885686      -0.926980
  O       2.589021       0.068448       1.910782
  H       0.250693      -2.238051       0.376502
  O       0.444633       0.306913       1.382202
  H       3.861283       0.389110      -1.365712
  Cu     -1.093246       0.255337       0.282789
  Cl     -3.018669      -0.797013       0.396032
  Cl     -1.011181       2.068632      -0.993186
     17
[CuCysCl2] (N,S)
  N      -0.731208       0.846016       0.231329
  C      -1.800076       0.032929      -0.318401
  H      -1.835248       0.174100      -1.410791
  C      -1.564364      -1.455278      -0.028393
  C      -3.145113       0.446913       0.259080
  H      -1.561327      -1.633752       1.056838
  H      -2.363740      -2.059409      -0.477927
  S       0.049507      -1.954255      -0.718583
  O      -3.262068       1.147646       1.227033
  O      -4.159553      -0.092174      -0.409687
  Cu      1.192666       0.163135       0.020702
  H      -4.982570       0.183913       0.025219
  Cl      1.794041       2.198023      -0.608674
  Cl      2.903493      -0.960036       0.769418
  H      -0.610355       1.741969      -0.252070
  H       0.602850      -2.506041       0.383607
  H      -0.938358       1.077345       1.207655
     17
[CuCysCl2] (N,O)
  N      -0.123186       0.193575       1.522868
  C      -1.433718      -0.172353       0.983959
  H      -2.155269      -0.430805       1.777007
  C      -1.978707       0.998768       0.160276
  C      -1.228237      -1.390931       0.098482
  H      -2.126897       1.848524       0.844523
  H      -1.217940       1.295870      -0.578473
  S      -3.551295       0.570518      -0.650576
  O      -2.266271      -2.199885       0.065768
  H      -3.626464       1.716408      -1.358159
  O      -0.204009      -1.575131      -0.517492
  H       0.086267      -0.310731       2.384209
  Cu      1.387513      -0.000125       0.132296
  Cl      1.283204       2.181548      -0.243159
  Cl      3.201090      -0.964453      -0.469760
  H      -0.054897       1.198381       1.703620
  H      -2.086427      -2.900711      -0.583073
     17
[CuCysCl2] (O,S)
  N      -3.186253      -0.018600       0.811058
  H      -2.746481      -0.554109       1.562841
  C      -2.162860       0.651641       0.030250
  H      -2.669631       1.363872      -0.649899
  C      -1.163745       1.427031       0.885344
  C      -1.628523      -0.408229      -0.947783
  H      -1.709012       2.236669       1.392569
  H      -0.732752       0.738173       1.627414
  S       0.204143       2.157156      -0.087173
  O      -0.534611      -0.374750      -1.499125
  H       0.958354       2.512607       0.974899
  O      -2.520517      -1.295803      -1.249878
  H      -3.865527       0.622279       1.211690
  Cu      1.082217      -0.287797      -0.311511
  Cl      3.191930      -0.119108      -0.002896
  Cl      0.092647      -1.556593       1.261814
  H      -3.247770      -1.128979      -0.584780
     17
[CuCysCl2] (O,O)
  N      -1.958317       2.459054      -0.930566
  H      -1.236934       2.254248      -1.619054
  C      -2.092586       1.384645       0.006396
  H      -2.683610       1.717369       0.878904
  C      -2.772944       0.113325      -0.568451
  C      -0.730010       0.974438       0.507939
  H      -3.763412       0.405593      -0.946957
  H      -2.178029      -0.279733      -1.406441
  S      -3.040238      -1.241414       0.625352
  O       0.283424       1.214777      -0.141778
  H      -1.899797      -1.908591       0.298713
  O      -0.654735       0.276497       1.605070
  H      -2.832837       2.644326      -1.412764
  Cu      1.665318      -0.208607      -0.158472
  Cl      0.318129      -1.784950      -0.866080
  Cl      3.607392       0.444856       0.402176
  H      -1.537730      -0.117403       1.816347
