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