# --------------------------------------------------------------------------
#
#  Example CIF for a DNA-Drug complex structure with a single strand
#  in the asymmetric unit.  This example is compliant with 
#  the Macromolecular CIF Dictionary (cif_mm.dic) version 0.9.01.
#
#               Prepared by: Anke Gelbin, John Westbrook and Helen Berman
#                            Nucleic Acid Database Project 
#                            Rutgers University
#                            e-mail: ndbadmin@ndbserver.rutgers.edu
#                            www:    http://ndbserver.rutgers.edu 
#
#---------------------------------------------------------------------------

data_DDF040

###############
## ENTRY ##
###############

_entry.id              DDF040

###############
## ATOM_SITE ##
###############                        
loop_
_atom_site.id
_atom_site.label_atom_id                  
_atom_site.label_comp_id                  
_atom_site.label_asym_id                  
_atom_site.auth_seq_id                   
_atom_site.cartn_x                        
_atom_site.cartn_y                        
_atom_site.cartn_z                        
_atom_site.occupancy                      
_atom_site.B_iso_or_equiv                 
_atom_site.label_entity_id
_atom_site.label_seq_id
   1  O5*   T A   1     -18.744  20.195  22.722  1.00 36.68  1 1      
   2  C5*   T A   1     -18.262  20.915  23.867  1.00  4.63  1 1      
   3  C4*   T A   1     -16.837  20.481  24.110  1.00  5.29  1 1      
   4  O4*   T A   1     -16.624  19.321  24.810  1.00 18.73  1 1      
   5  C3*   T A   1     -15.996  20.366  22.849  1.00 17.42  1  1
   6  O3*   T A   1     -14.873  21.260  23.067  1.00 28.51  1  1
   7  C2*   T A   1     -15.557  18.910  22.855  1.00 11.81  1  1
   8  C1*   T A   1     -15.478  18.540  24.365  1.00 10.48  1  1
   9  N1    T A   1     -15.982  17.123  24.450  1.00 11.01  1  1
  10  C2    T A   1     -15.097  16.125  24.720  1.00  2.00  1  1
  11  O2    T A   1     -13.921  16.352  24.884  1.00 12.06  1  1
  12  N3    T A   1     -15.610  14.893  24.810  1.00  2.92  1  1
  13  C4    T A   1     -16.896  14.604  24.630  1.00  2.00  1  1
  14  O4    T A   1     -17.324  13.422  24.693  1.00  9.78  1  1
  15  C5    T A   1     -17.820  15.669  24.360  1.00  8.71  1  1
  16  C5M   T A   1     -19.265  15.403  24.132  1.00 12.27  1  1
  17  C6    T A   1     -17.330  16.904  24.275  1.00 10.82  1  1
  18  P     G A   2     -14.347  22.307  21.991  1.00 40.20  1  2
  19  O1P   G A   2     -13.338  23.125  22.722  1.00 63.29  1  2
  20  O2P   G A   2     -15.450  23.108  21.392  1.00 40.57  1  2
  21  O5*   G A   2     -13.658  21.310  20.905  1.00 34.26  1  2
  22  C5*   G A   2     -12.291  20.909  21.085  1.00 20.80  1  2
  23  C4*   G A   2     -11.980  19.910  19.972  1.00 16.93  1  2
  24  O4*   G A   2     -12.977  18.898  19.945  1.00 17.70  1  2
  25  C3*   G A   2     -12.022  20.573  18.605  1.00 20.26  1  2
  26  O3*   G A   2     -10.775  20.422  17.932  1.00 37.10  1  2
  27  C2*   G A   2     -13.204  19.910  17.911  1.00 21.57  1  2
  28  C1*   G A   2     -13.064  18.557  18.541  1.00 12.82  1  2
  29  N9    G A   2     -14.212  17.697  18.409  1.00  4.96  1  2
  30  C8    G A   2     -15.517  18.055  18.398  1.00  2.00  1  2
  31  N7    G A   2     -16.327  17.024  18.308  1.00  8.72  1  2
  32  C5    G A   2     -15.506  15.910  18.266  1.00  3.32  1  2
  33  C6    G A   2     -15.812  14.532  18.223  1.00  2.00  1  2
  34  O6    G A   2     -16.840  13.910  18.091  1.00  4.77  1  2
  35  N1    G A   2     -14.694  13.728  18.266  1.00  2.51  1  2
  36  C2    G A   2     -13.445  14.221  18.329  1.00  2.00  1  2
  37  N2    G A   2     -12.532  13.288  18.366  1.00  2.00  1  2
  38  N3    G A   2     -13.103  15.495  18.393  1.00  8.79  1  2
  39  C4    G A   2     -14.181  16.310  18.345  1.00  2.00  1  2
  40  P     G A   3     -10.084  21.571  17.026  1.00 26.26  1  3
  41  O1P   G A   3     -10.988  21.881  15.923  1.00 29.51  1  3
  42  O2P   G A   3      -9.568  22.786  17.757  1.00 40.14  1  3
  43  O5*   G A   3      -8.804  20.680  16.570  1.00 13.32  1  3
  44  C5*   G A   3      -7.963  20.069  17.598  1.00 12.91  1  3
  45  C4*   G A   3      -7.619  18.719  16.989  1.00 20.72  1  3
  46  O4*   G A   3      -8.663  17.764  16.962  1.00 17.26  1  3
  47  C3*   G A   3      -7.131  18.884  15.547  1.00 15.34  1  3
  48  O3*   G A   3      -6.036  17.999  15.341  1.00 22.87  1  3
  49  C2*   G A   3      -8.350  18.391  14.768  1.00 29.11  1  3
  50  C1*   G A   3      -8.815  17.229  15.627  1.00 12.65  1  3
  51  N9    G A   3     -10.263  17.022  15.420  1.00 10.91  1  3
  52  C8    G A   3     -11.221  17.968  15.436  1.00 10.59  1  3
  53  N7    G A   3     -12.417  17.445  15.282  1.00  5.42  1  3
  54  C5    G A   3     -12.226  16.097  15.219  1.00  6.12  1  3
  55  C6    G A   3     -13.176  15.030  15.054  1.00  2.00  1  3
  56  O6    G A   3     -14.394  15.139  14.933  1.00 10.43  1  3
  57  N1    G A   3     -12.596  13.803  14.996  1.00  2.00  1  3
  58  C2    G A   3     -11.268  13.672  15.102  1.00  2.52  1  3
  59  N2    G A   3     -10.823  12.428  15.039  1.00  4.36  1  3
  60  N3    G A   3     -10.288  14.593  15.256  1.00 15.60  1  3
  61  C4    G A   3     -10.896  15.809  15.304  1.00  7.16  1  3
  62  P     C A   4      -5.129  17.968  14.032  1.00 15.15  1  4
  63  O1P   C A   4      -5.582  19.167  13.306  1.00 21.63  1  4
  64  O2P   C A   4      -3.697  17.809  14.445  1.00 21.21  1  4
  65  O5*   C A   4      -5.479  16.560  13.353  1.00 10.31  1  4
  66  C5*   C A   4      -4.910  15.279  13.703  1.00 12.76  1  4
  67  C4*   C A   4      -5.798  14.282  12.940  1.00 11.59  1  4
  68  O4*   C A   4      -7.171  14.560  13.083  1.00 18.67  1  4
  69  C3*   C A   4      -5.540  14.537  11.446  1.00 18.68  1  4
  70  O3*   C A   4      -4.504  13.683  11.033  1.00 30.79  1  4
  71  C2*   C A   4      -6.874  14.352  10.805  1.00 16.89  1  4
  72  C1*   C A   4      -7.815  13.960  11.928  1.00  6.37  1  4
  73  N1    C A   4      -9.126  14.652  11.780  1.00  4.49  1  4
  74  C2    C A   4     -10.238  13.857  11.690  1.00  5.23  1  4
  75  O2    C A   4     -10.033  12.649  11.631  1.00 15.49  1  4
  76  N3    C A   4     -11.532  14.397  11.642  1.00  6.64  1  4
  77  C4    C A   4     -11.616  15.739  11.684  1.00  2.00  1  4
  78  N4    C A   4     -12.739  16.439  11.621  1.00  3.16  1  4
  79  C5    C A   4     -10.408  16.548  11.743  1.00  4.67  1  4
  80  C6    C A   4      -9.201  15.957  11.811  1.00  4.94  1  4
  81  P     C A   5      -3.756  13.529   9.644  1.00 31.11  1  5
  82  O1P   C A   5      -3.462  14.873   9.141  1.00 18.56  1  5
  83  O2P   C A   5      -2.526  12.655   9.793  1.00 40.44  1  5
  84  O5*   C A   5      -4.798  12.834   8.643  1.00 20.11  1  5
  85  C5*   C A   5      -5.350  11.537   8.489  1.00  8.04  1  5
  86  C4*   C A   5      -6.414  11.543   7.429  1.00  6.23  1  5
  87  O4*   C A   5      -7.650  12.025   7.890  1.00 14.69  1  5
  88  C3*   C A   5      -6.213  12.249   6.115  1.00 15.17  1  5
  89  O3*   C A   5      -6.854  11.610   4.981  1.00 24.32  1  5
  90  C2*   C A   5      -6.868  13.624   6.348  1.00 13.77  1  5
  91  C1*   C A   5      -8.061  13.156   7.175  1.00  8.59  1  5
  92  N1    C A   5      -8.773  14.308   7.662  1.00  5.36  1  5
  93  C2    C A   5     -10.109  14.095   7.964  1.00  2.00  1  5
  94  O2    C A   5     -10.689  13.019   7.991  1.00  8.86  1  5
  95  N3    C A   5     -10.871  15.167   8.304  1.00  7.67  1  5
  96  C4    C A   5     -10.352  16.391   8.372  1.00  2.00  1  5
  97  N4    C A   5     -11.215  17.377   8.701  1.00  9.14  1  5
  98  C5    C A   5      -8.966  16.613   8.102  1.00  6.99  1  5
  99  C6    C A   5      -8.210  15.562   7.742  1.00  2.59  1  5
 100  P     A A   6      -6.047  10.375   4.319  1.00 23.71  1  6
 101  O1P   A A   6      -4.949  10.958   3.619  1.00 22.81  1  6
 102  O2P   A A   6      -5.694   9.442   5.474  1.00 43.55  1  6
 103  O5*   A A   6      -7.053   9.616   3.386  1.00 25.29  1  6
 104  C5*   A A   6      -8.098   8.826   3.995  1.00 24.11  1  6
 105  C4*   A A   6      -9.047   8.400   2.957  1.00 23.56  1  6
 106  O4*   A A   6     -10.114   9.255   2.687  1.00 27.42  1  6
 107  C3*   A A   6      -8.599   7.916   1.590  1.00 29.75  1  6
 108  O3*   A A   6      -9.582   6.893   1.245  1.00 37.84  1  6
 109  C2*   A A   6      -8.795   9.193   0.747  1.00 17.75  1  6
 110  C1*   A A   6     -10.173   9.627   1.266  1.00  4.81  1  6
 111  N9    A A   6     -10.285  11.058   1.314  1.00  5.20  1  6
 112  C8    A A   6      -9.196  11.893   1.473  1.00  2.00  1  6
 113  N7    A A   6      -9.481  13.137   1.537  1.00  3.04  1  6
 114  C5    A A   6     -10.871  13.153   1.457  1.00  7.06  1  6
 115  C6    A A   6     -11.770  14.268   1.457  1.00  2.00  1  6
 116  N6    A A   6     -11.336  15.495   1.526  1.00  2.00  1  6
 117  N1    A A   6     -13.053  13.957   1.341  1.00  8.50  1  6
 118  C2    A A   6     -13.434  12.621   1.282  1.00  2.00  1  6
 119  N3    A A   6     -12.683  11.526   1.298  1.00  4.39  1  6
 120  C4    A A   6     -11.392  11.885   1.357  1.00  4.92  1  6
 122  C1  DM2 D   7     -12.358  18.750   5.310  1.00  2.93  2 .      
 123  C2  DM2 D   7     -11.204  19.523   5.325  1.00  8.87  2 .      
 124  C3  DM2 D   7      -9.986  19.005   5.167  1.00 15.30  2 .      
 125  C4  DM2 D   7      -9.809  17.621   4.992  1.00  9.22  2 .      
 126  C5  DM2 D   7     -10.885  15.305   4.827  1.00  6.82  2 .      
 127  C6  DM2 D   7     -12.095  13.182   4.690  1.00  7.52  2 .    
 128  C7  DM2 D   7     -13.305  10.952   4.695  1.00 15.10  2 .    
 129  C8  DM2 D   7     -14.714  10.353   4.557  1.00 10.53  2 .    
 130  C9  DM2 D   7     -15.697  10.966   5.537  1.00 11.48  2 .    
 131  C10 DM2 D   7     -15.884  12.386   5.045  1.00 19.29  2 .    
 132  C11 DM2 D   7     -14.557  14.495   4.986  1.00  2.00  2 .    
 133  C12 DM2 D   7     -13.436  16.632   5.135  1.00  2.00  2 .    
 134  C13 DM2 D   7     -16.840   9.983   5.310  1.00 25.57  2 .    
 135  C14 DM2 D   7     -17.425   9.173   6.433  1.00 32.75  2 .    
 136  C15 DM2 D   7     -12.207  17.377   5.140  1.00  5.78  2 .    
 137  C16 DM2 D   7     -10.980  16.770   4.981  1.00  3.20  2 .    
 138  C17 DM2 D   7     -12.134  14.557   4.838  1.00  5.93  2 .    
 139  C18 DM2 D   7     -13.350  15.195   4.986  1.00  6.46  2 .    
 140  C19 DM2 D   7     -14.560  13.109   4.827  1.00  6.56  2 .    
 141  C20 DM2 D   7     -13.350  12.459   4.695  1.00 13.12  2 .    
 142  C21 DM2 D   7      -7.400  17.772   4.854  1.00  8.54  2 .    
 143  O4  DM2 D   7      -8.613  16.960   4.880  1.00  9.20  2 .    
 144  O5  DM2 D   7      -9.789  14.750   4.631  1.00 13.73  2 .    
 145  O6  DM2 D   7     -10.921  12.476   4.668  1.00 15.03  2 .    
 146  O7  DM2 D   7     -12.585  10.481   5.834  1.00 18.99  2 .    
 147  O9  DM2 D   7     -15.372  10.907   6.926  1.00 28.08  2 .    
 148  O11 DM2 D   7     -15.711  15.184   5.151  1.00  7.98  2 .    
 149  O12 DM2 D   7     -14.523  17.195   5.278  1.00 16.31  2 .    
 150  O13 DM2 D   7     -17.383  10.008   4.250  1.00 27.28  2 .    
 151  O14 DM2 D   7     -17.842   7.969   5.850  1.00 50.33  2 .    
 152  C1* DM2 D   7     -11.834   9.350   5.813  1.00 17.51  2 .    
 153  C2* DM2 D   7     -11.358   9.330   7.223  1.00 39.12  2 .    
 154  C3* DM2 D   7     -12.212   8.540   8.224  1.00 30.41  2 .    
 155  C4* DM2 D   7     -12.899   7.347   7.657  1.00 34.76  2 .    
 156  C5* DM2 D   7     -13.431   7.518   6.279  1.00 24.17  2 .    
 157  C6* DM2 D   7     -13.632   6.123   5.585  1.00 20.93  2 .    
 158  O5* DM2 D   7     -12.476   8.154   5.421  1.00 13.01  2 .    
 159  O4* DM2 D   7     -11.882   6.431   7.366  1.00 43.52  2 .    
 160  N3* DM2 D   7     -11.280   8.061   9.289  1.00 46.08  2 .    
 161  O1  HOH S   8      -7.061   7.257   7.307  1.00 32.08  3 .      
 162  O2  HOH S   9      -5.067  15.279  -0.858  1.00 80.00  3 .      
 163  O3  HOH S  10      -8.633  17.260   1.261  1.00 28.48  3 .      
 164  O4  HOH S  11      -9.445  19.940   9.135  1.00 26.48  3 .    
 165  O5  HOH S  12      -4.731  16.291   7.419  1.00 22.33  3 .    
 166  O6  HOH S  13     -13.971   8.930   1.065  1.00 20.71  3 .    
 167  O7  HOH S  14     -15.097  21.047  14.705  1.00 45.35  3 .    
 168  O8  HOH S  15     -19.515  11.624  24.799  1.00 27.14  3 .    
 169  O9  HOH S  16     -10.938  20.775  12.278  1.00 52.41  3 .    
 170  O10 HOH S  17     -11.943  18.394  25.509  1.00 72.88  3 .    
 171  O11 HOH S  18      -2.753   9.086   6.131  1.00 38.97  3 .    
 172  O12 HOH S  19     -12.467  20.848  25.478  1.00 52.69  3 .    
 173  O13 HOH S  20      -9.501  10.086   9.506  1.00 36.06  3 .    
 174  O14 HOH S  21     -19.461  15.092  17.423  1.00 52.28  3 .    
 175  O15 HOH S  22      -8.425  24.878  14.959  1.00 45.10  3 .    
 176  O16 HOH S  23     -18.551   5.235   6.698  1.00 26.02  3 .    
 177  O17 HOH S  24     -15.218  24.520  16.846  1.00 55.30  3 .    
 178  O18 HOH S  25     -16.229  17.078  14.170  1.00 27.41  3 .    
 179  O19 HOH S  26     -17.097  21.503  18.933  1.00 50.92  3 .    
 180  O20 HOH S  27     -14.504  24.803  19.177  1.00 68.80  3 .    
 181  O21 HOH S  28     -10.666   4.529   8.977  1.00 58.23  3 .    
 182  O22 HOH S  29      -2.625  11.809   0.090  1.00 67.02  3 .    
 183  O23 HOH S  30     -11.030   7.899  12.325  1.00 54.50  3 .    
 184  O24 HOH S  31     -16.887  18.753   5.622  1.00 38.60  3 .    
 185  O25 HOH S  32     -21.856  13.165  23.437  1.00 43.56  3 .    
 186  O26 HOH S  33      -5.470  13.929   2.406  1.00 34.57  3 .    
 187  O27 HOH S  34      -2.490  13.781   4.965  1.00 56.90  3 .    
 188  O28 HOH S  35      -7.350  18.778  11.154  1.00 22.10  3 .    
 189  O29 HOH S  36      -9.207  22.747  13.226  1.00 42.84  3 .    
 190  O30 HOH S  37     -19.797   5.778   0.148  1.00 62.47  3 .    
 191  O31 HOH S  38     -12.613  21.545   7.466  1.00 61.66  3 .    
 192  O32 HOH S  39     -13.106   1.767  11.382  1.00 38.63  3 .    
 193  O33 HOH S  40     -22.108  14.761  21.487  1.00 31.67  3 .    
 194  O34 HOH S  41     -19.747  16.520  14.927  1.00 33.45  3 .    
 195  O35 HOH S  42     -12.862   3.815  10.667  1.00 65.41  3 .    
 196  O36 HOH S  43     -15.100   3.552   8.272  1.00 46.31  3 .    
 197  O37 HOH S  44     -16.870   3.874  -0.758  1.00 69.10  3 .    
 198  O38 HOH S  45     -24.934  15.109  19.951  1.00 84.02  3 .    
 199  O39 HOH S  46     -19.411  17.313  18.626  1.00 59.26  3 .    
 200  O40 HOH S  47     -19.688  20.271  17.513  1.00 82.79  3 .    
 201  O41 HOH S  48      -7.585  24.254  17.216  1.00 69.24  3 .    
 202  O42 HOH S  49     -14.977  18.806  14.885  1.00 44.61  3 .    
 203  O43 HOH S  50     -18.330  17.982  14.842  1.00 50.95  3 .    


################
## ATOM_SITES ##
################

_atom_sites.entry_id                              DDF040
_atom_sites.fract_transf_matrix[1][1]             0.035701
_atom_sites.fract_transf_matrix[1][2]             0.0
_atom_sites.fract_transf_matrix[1][3]             0.0
_atom_sites.fract_transf_matrix[2][1]             0.0
_atom_sites.fract_transf_matrix[2][2]             0.035701
_atom_sites.fract_transf_matrix[2][3]             0.0
_atom_sites.fract_transf_matrix[3][1]             0.0
_atom_sites.fract_transf_matrix[3][2]             0.0
_atom_sites.fract_transf_matrix[3][3]             0.018871

            
##########
## CELL ##
##########

_cell.entry_id                DDF040
_cell.length_a                28.010
_cell.length_b                28.010
_cell.length_c                52.990
_cell.angle_alpha             90.00                 
_cell.angle_beta              90.00                 
_cell.angle_gamma             90.00                

###############
## CHEM_COMP ## 
###############

loop_
_chem_comp.id              
_chem_comp.name            
A   ADENINE
T   THYMINE
C   CYTOSINE
G   GUANINE
DM2 ADRIAMYCIN
HOH WATER

##############
## CITATION ##
##############

loop_
_citation.id                          
_citation.title                                
_citation.country                              
_citation.journal_abbrev                       
_citation.journal_volume                       
_citation.page_first                           
_citation.year                                 
_citation.page_last                            
_citation.journal_id_ASTM                   
_citation.journal_id_ISSN                   
primary  
;
Anthracycline-DNA Interactions at Unfavourable Base-Pair
Base-Pair Triplet-Binding Sites: Structures of
d(CGGCCG)/Daunomycin and d(TGGCCA)/Adriamycin Complexes
;
DK 'Acta Crystallogr.,Sect.D' 49   458 1993   467 ABCRE6 0907-4449 

#####################
## CITATION_AUTHOR ##
#####################

loop_
_citation_author.citation_id                   
_citation_author.name                          
primary 'Leonard, G. A.' 
primary 'Hambley, T. W.'
primary 'Mcauley-Hecht, K.'
primary 'Brown, T.'
primary 'Hunter, W. N.'


###############
## COMPUTING ##
###############

_computing.entry_id                 DDF040
_computing.structure_refinement    'NUCLSQ'
               
               
############
## DIFFRN ##
############

_diffrn.id                                  ds1
_diffrn.crystal_id                          1
_diffrn.ambient_temp                        295.00 

########################
## DIFFRN_MEASUREMENT ##
########################

_diffrn_measurement.diffrn_id               ds1
_diffrn_measurement.device                  DIFFRACTOMETER  
_diffrn_measurement.device_type             'RIGAKU AFC-5'  

###################
## DIFFRN_SOURCE ##
###################

_diffrn_source.diffrn_id                     ds1
_diffrn_source.type                         'ROTATING ANODE'

######################
## DIFFRN_RADIATION ##
######################

_diffrn_radiation.diffrn_id                 ds1
_diffrn_radiation.wavelength_id             1

#################################
## DIFFRN_RADIATION_WAVELENGTH ##
#################################

_diffrn_radiation_wavelength.id             1
_diffrn_radiation_wavelength.wavelength     1.54
_diffrn_radiation_wavelength.wt             1.0

############
## ENTITY ## 
############

loop_
_entity.id
_entity.type
_entity.src_method              
1 polymer     'man'
2 non-polymer 'man'
3 water       .

#####################
## ENTITY_KEYWORDS ## 
#####################

loop_
_entity_keywords.entity_id
_entity_keywords.text
1 'NUCLEIC ACID'
2 'DRUG'

#####################
## ENTITY_NAME_COM ## 
#####################

loop_
_entity_name_com.entity_id
_entity_name_com.name
2 ADRIAMYCIN
3 WATER


#################
## ENTITY_POLY ## 
#################

loop_
_entity_poly.entity_id
_entity_poly.number_of_monomers
_entity_poly.type
1  8   'polydeoxyribonucleotide' 

#####################
## ENTITY_POLY_SEQ ## 
##################### 

loop_
_entity_poly_seq.entity_id
_entity_poly_seq.mon_id
_entity_poly_seq.num
1 T 1 
1 G 2 
1 G 3 
1 C 4
1 C 5
1 A 6 


########################
## EXPTL_CRYSTAL_GROW ##
########################

_exptl_crystal_grow.crystal_id                1
_exptl_crystal_grow.method                    'VAPOR DIFFUSION, SITTING DROP'
_exptl_crystal_grow.pH                        6.6
_exptl_crystal_grow.temp                      277.0

#############################
## EXPTL_CRYSTAL_GROW_COMP ## 
#############################
                              
loop_
_exptl_crystal_grow_comp.crystal_id
_exptl_crystal_grow_comp.id
_exptl_crystal_grow_comp.sol_id
_exptl_crystal_grow_comp.name
1 1 1 'MPD'
1 2 1 'MgCl2'
1 3 1 'Spermine HCl'
1 4 2 'MPD'

############
## STRUCT ##
############

_struct.entry_id               DDF040
_struct.title          
;
5'-D(*TP*GP*GP*CP*CP*A)-3', ADRIAMYCIN
;

#####################
## STRUCT_KEYWORDS ##
#####################

_struct_keywords.entry_id               DDF040
_struct_keywords.text                  'DEOXYRIBONUCLEIC ACID' 

#################
## STRUCT_ASYM ##
#################

loop_
_struct_asym.id                   
_struct_asym.entity_id
_struct_asym.details
A 1 'NUCLEIC ACID'
D 2 'ADRIAMYCIN'
S 3 'H2O' 

 
#################
## STRUCT_BIOL ##
#################

_struct_biol.id              1
_struct_biol.details         'FULL DUPLEX DNA COMPLEXED WITH DRUG'

#####################
## STRUCT_BIOL_GEN ##
#####################

loop_
_struct_biol_gen.biol_id                  
_struct_biol_gen.asym_id              	
_struct_biol_gen.symmetry 			
1  A  1_555
1  A  8_555
1  D  1_555
1  S  1_555
1  D  8_555
1  S  8_555

##########################
## STRUCT_BIOL_KEYWORDS ##
##########################

loop_
_struct_biol_keywords.biol_id
_struct_biol_keywords.text
1  'DNA' 
1  'DNA DUPLEX'
1  'DNA DRUG COMPLEX'

#################
## STRUCT_CONF ##
#################

loop_
_struct_conf.id                     
_struct_conf.conf_type_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
CHAIN-A  HELX_RH_OT_N  T  A  1   A  A  6   


######################
## STRUCT_CONN_TYPE ##
######################

loop_
_struct_conn_type.id
_struct_conn_type.criteria
hydrog 
;
N - O distance  > 2.5 Angstroms and  < 3.5 Angstroms 
N - O - C angle < 120 degrees
;

######################
## STRUCT_CONF_TYPE ##
######################

loop_
_struct_conf_type.id
_struct_conf_type.criteria
HELX_RH_OT_N  'AUTHOR JUDGEMENT'

#################
## STRUCT_CONN ##
#################

loop_
_struct_conn.id                              
_struct_conn.conn_type_id
_struct_conn.ptnr1_label_comp_id             
_struct_conn.ptnr1_label_asym_id            
_struct_conn.ptnr1_label_seq_id             
_struct_conn.ptnr1_label_atom_id            
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_comp_id            
_struct_conn.ptnr2_label_asym_id           
_struct_conn.ptnr2_label_seq_id              
_struct_conn.ptnr2_label_atom_id           
_struct_conn.ptnr2_symmetry               
_struct_conn.details                      
1  hydrog  T A  1   N3  1_555   A A   6   N1  8_555  WATSON-CRICK
2  hydrog  T A  1   O4  1_555   A A   6   N6  8_555  WATSON-CRICK
3  hydrog  G A  2   N2  1_555   C A   5   O2  8_555  WATSON-CRICK
4  hydrog  G A  2   N1  1_555   C A   5   N3  8_555  WATSON-CRICK
5  hydrog  G A  2   O6  1_555   C A   5   N4  8_555  WATSON-CRICK
6  hydrog  G A  3   N2  1_555   C A   4   O2  8_555  WATSON-CRICK
7  hydrog  G A  3   N1  1_555   C A   4   N3  8_555  WATSON-CRICK
8  hydrog  G A  3   O6  1_555   C A   4   N4  8_555  WATSON-CRICK
9  hydrog  C A  4   O2  1_555   G A   3   N2  8_555  WATSON-CRICK
10 hydrog  C A  4   N3  1_555   G A   3   N1  8_555  WATSON-CRICK
11 hydrog  C A  4   N4  1_555   G A   3   O6  8_555  WATSON-CRICK
12 hydrog  C A  5   O2  1_555   G A   2   N2  8_555  WATSON-CRICK
13 hydrog  C A  5   N3  1_555   G A   2   N1  8_555  WATSON-CRICK
14 hydrog  C A  5   N4  1_555   G A   2   O6  8_555  WATSON-CRICK
15 hydrog  A A  6   N1  1_555   T A   1   N3  8_555  WATSON-CRICK
16 hydrog  A A  6   N6  1_555   T A   1   O4  8_555  WATSON-CRICK

##############
## SYMMETRY ##
##############

_symmetry.entry_id                           DDF040
_symmetry.space_group_name_H-M              'P 41 21 2'           


