REMA Input SHELXS/L INS file: ugly.pdb REMA Parameters were exchanged from INS file to PDB format at 5-MAR-99 REMA TITL U-Gly: C9H11N3O5 C2/m Z=8 from water&MeOH at -10 degC REMA CELL 1.5418 25.5512 5.0472 18.1802 90. 119.277 90. REMA ZERR 8 .0058 .0013 .0040 .0 .012 .0 REMA LATT 7 REMA REM C2/c REMA SYMM X,-Y,0.5+Z REMA SFAC C H N O REMA UNIT 72 88 24 40 REMA WGHT 0.056800 2.682300 REMA FVAR 2.85469 REMA REM U-Gly: C9H11N3O5 C2/m Z=8 from water&MeOH at -10 degC REMA REM 155 parameters refined using 0 restraints REMA CRYST1 25.551 5.047 18.180 90.00 119.28 90.00 P 1 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.039137 0.000000 0.021942 0.00000 SCALE2 0.000000 0.198130 0.000000 0.00000 SCALE3 0.000000 0.000000 0.063060 0.00000 ATOM 1 N1 AAA 1 1.458 2.972 2.306 1.00 2.35 ATOM 2 C2 AAA 1 0.890 3.825 1.398 1.00 2.36 ATOM 3 O2 AAA 1 1.517 4.705 0.821 1.00 3.36 ATOM 4 N3 AAA 1 -0.458 3.628 1.165 1.00 2.38 ATOM 5 H3 AAA 1 -0.838 4.163 0.608 1.00 3.95 ATOM 6 C4 AAA 1 -1.251 2.659 1.736 1.00 2.40 ATOM 7 O4 AAA 1 -2.433 2.580 1.399 1.00 3.24 ATOM 8 C5 AAA 1 -0.585 1.813 2.677 1.00 2.81 ATOM 9 H5 AAA 1 -1.054 1.141 3.116 1.00 3.95 ATOM 10 C6 AAA 1 0.723 1.996 2.921 1.00 2.59 ATOM 11 H6 AAA 1 1.146 1.438 3.533 1.00 3.95 ATOM 12 C7 AAA 1 2.897 3.102 2.624 1.00 2.67 ATOM 13 H7A AAA 1 3.042 2.865 3.554 1.00 3.95 ATOM 14 H7B AAA 1 3.170 4.025 2.504 1.00 3.95 ATOM 15 C8 AAA 1 3.738 2.220 1.752 1.00 2.71 ATOM 16 H8A AAA 1 3.641 2.494 0.827 1.00 3.95 ATOM 17 H8B AAA 1 3.429 1.303 1.828 1.00 3.95 ATOM 18 C9 AAA 1 5.201 2.293 2.149 1.00 2.21 ATOM 19 O9 AAA 1 5.631 3.165 2.891 1.00 3.27 ATOM 20 N10 AAA 1 5.989 1.344 1.642 1.00 2.55 ATOM 21 H10 AAA 1 5.660 0.740 1.125 1.00 3.95 ATOM 22 C10 AAA 1 7.400 1.334 1.964 1.00 2.95 ATOM 23 H10A AAA 1 7.804 0.532 1.596 1.00 3.95 ATOM 24 H10B AAA 1 7.505 1.305 2.927 1.00 3.95 ATOM 25 C11 AAA 1 8.123 2.541 1.425 1.00 2.54 ATOM 26 O10 AAA 1 7.888 3.053 0.357 1.00 3.43 ATOM 27 O11 AAA 1 9.069 2.973 2.235 1.00 3.24 ATOM 28 H11 AAA 1 9.583 3.747 1.857 1.00 3.95 END