Dankasterone Dankasterone PDB coordinate

REMA Input SHELXS/L INS file: n134xvii.pdb                            
REMA Parameters were exchanged from INS file to PDB format at 25-FEB-99
REMA TITL Numata 134-XVII C28H40O3 at -5 deg.C P/mmm
REMA CELL  1.5418 12.6671 23.8293 8.1345  90. 90. 90.
REMA ZERR   4       .0034   .0052  .0036  .026  .028 .020
REMA LATT   -1
REMA SYMM   0.5-X,-Y,0.5+Z
REMA SYMM   -X,0.5+Y,0.5-Z
REMA SYMM   0.5+X,0.5-Y,-Z
REMA SFAC  C H O
REMA UNIT  112 160 12
REMA WGHT     0.061200    1.987500
REMA FVAR        3.63268
REMA REM   Numata 134-XVII C28H40O3 at -5 deg.C P/mmm
REMA REM  R1 =  0.0625 for   3467 Fo > 4sig(Fo)  and  0.0746 for all   3915 data
REMA
ATOM      1  C1  AAA     1       4.905   4.393  -0.422  1.00 20.42
ATOM      2  H1A AAA     1       4.915   3.856  -1.230  1.00  3.95
ATOM      3  H1B AAA     1       3.997   4.724  -0.331  1.00  3.95
ATOM      4  C2  AAA     1       5.633   5.440  -0.690  1.00 10.40
ATOM      5  H2A AAA     1       5.040   6.207  -0.683  1.00  3.95
ATOM      6  H2B AAA     1       5.949   5.339  -1.602  1.00  3.95
ATOM      7  C3  AAA     1       6.805   5.790   0.137  1.00  6.02
ATOM      8  O3  AAA     1       7.550   6.718  -0.092  1.00  9.33
ATOM      9  C4  AAA     1       7.002   4.927   1.302  1.00  4.28
ATOM     10  H4  AAA     1       7.719   5.104   1.867  1.00  3.95
ATOM     11  C5  AAA     1       6.210   3.908   1.589  1.00  3.57
ATOM     12  C6  AAA     1       6.385   3.182   2.885  1.00  4.64
ATOM     13  O6  AAA     1       7.467   3.077   3.400  1.00  7.99
ATOM     14  C7  AAA     1       5.155   2.569   3.463  1.00  4.08
ATOM     15  H7A AAA     1       5.215   2.596   4.431  1.00  3.95
ATOM     16  H7B AAA     1       5.112   1.638   3.195  1.00  3.95
ATOM     17  C8  AAA     1       3.862   3.272   3.025  1.00  2.96
ATOM     18  C9  AAA     1       3.761   3.285   1.460  1.00  3.06
ATOM     19  H9  AAA     1       3.232   4.078   1.235  1.00  3.95
ATOM     20  C10 AAA     1       5.090   3.436   0.692  1.00  5.01
ATOM     21  C11 AAA     1       2.890   2.087   1.088  1.00  6.06
ATOM     22 H11A AAA     1       2.098   2.384   0.612  1.00  3.95
ATOM     23 H11B AAA     1       3.383   1.479   0.516  1.00  3.95
ATOM     24  C12 AAA     1       2.496   1.392   2.379  1.00  3.80
ATOM     25 H12A AAA     1       3.108   0.666   2.577  1.00  3.95
ATOM     26 H12B AAA     1       1.597   1.033   2.314  1.00  3.95
ATOM     27  C14 AAA     1       3.892   4.692   3.573  1.00  3.44
ATOM     28  C13 AAA     1       2.570   2.479   3.471  1.00  2.95
ATOM     29  O14 AAA     1       4.884   5.122   4.111  1.00  5.55
ATOM     30  C15 AAA     1       2.642   5.503   3.474  1.00  3.94
ATOM     31 H15A AAA     1       2.448   5.695   2.543  1.00  3.95
ATOM     32 H15B AAA     1       2.758   6.346   3.940  1.00  3.95
ATOM     33  C16 AAA     1       1.478   4.719   4.097  1.00  3.62
ATOM     34 H16A AAA     1       1.657   4.560   5.037  1.00  3.95
ATOM     35 H16B AAA     1       0.660   5.236   4.027  1.00  3.95
ATOM     36  C17 AAA     1       1.305   3.382   3.372  1.00  2.96
ATOM     37  H17 AAA     1       1.209   3.603   2.422  1.00  3.95
ATOM     38  C18 AAA     1       2.702   1.884   4.868  1.00  3.86
ATOM     39 H18A AAA     1       1.949   1.315   5.046  1.00  3.95
ATOM     40 H18B AAA     1       2.728   2.592   5.516  1.00  3.95
ATOM     41 H18C AAA     1       3.511   1.370   4.922  1.00  3.95
ATOM     42  C19 AAA     1       5.562   2.078   0.131  1.00 15.01
ATOM     43 H19A AAA     1       4.960   1.790  -0.559  1.00  3.95
ATOM     44 H19B AAA     1       5.575   1.427   0.836  1.00  3.95
ATOM     45 H19C AAA     1       6.445   2.172  -0.234  1.00  3.95
ATOM     46  C20 AAA     1      -0.027   2.681   3.781  1.00  3.23
ATOM     47  H20 AAA     1       0.043   1.739   3.520  1.00  3.95
ATOM     48  C21 AAA     1      -1.206   3.286   3.011  1.00  4.35
ATOM     49 H21A AAA     1      -2.018   2.842   3.266  1.00  3.95
ATOM     50 H21B AAA     1      -1.064   3.175   2.068  1.00  3.95
ATOM     51 H21C AAA     1      -1.276   4.222   3.216  1.00  3.95
ATOM     52  C22 AAA     1      -0.354   2.720   5.251  1.00  3.77
ATOM     53  H22 AAA     1      -0.220   3.530   5.689  1.00  3.95
ATOM     54  C23 AAA     1      -0.804   1.732   5.971  1.00  3.46
ATOM     55  H23 AAA     1      -0.873   0.905   5.550  1.00  3.95
ATOM     56  C24 AAA     1      -1.223   1.794   7.408  1.00  3.95
ATOM     57  H24 AAA     1      -0.869   2.632   7.771  1.00  3.95
ATOM     58  C25 AAA     1      -2.747   1.844   7.576  1.00  5.15
ATOM     59  H25 AAA     1      -2.931   1.828   8.538  1.00  3.95
ATOM     60  C26 AAA     1      -3.429   0.656   6.981  1.00  7.17
ATOM     61 H26A AAA     1      -4.355   0.660   7.231  1.00  3.95
ATOM     62 H26B AAA     1      -3.013  -0.147   7.305  1.00  3.95
ATOM     63 H26C AAA     1      -3.355   0.691   6.024  1.00  3.95
ATOM     64  C27 AAA     1      -3.283   3.160   7.042  1.00  8.91
ATOM     65 H27A AAA     1      -3.262   3.148   6.082  1.00  3.95
ATOM     66 H27B AAA     1      -2.739   3.882   7.365  1.00  3.95
ATOM     67 H27C AAA     1      -4.187   3.282   7.340  1.00  3.95
ATOM     68  C28 AAA     1      -0.584   0.649   8.217  1.00  5.49
ATOM     69 H28A AAA     1      -0.890  -0.194   7.875  1.00  3.95
ATOM     70 H28B AAA     1      -0.835   0.731   9.140  1.00  3.95
ATOM     71 H28C AAA     1       0.372   0.698   8.140  1.00  3.95
END