============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=1 ===> WEIGHTS AS ATOMIC MASS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.500 0.500 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. C3 1 3.13915 0.57277 -0.84118 0.00000 0.00000 0.00000 C2 1 1.52202 0.27770 -0.40785 0.00000 0.00000 0.00000 C1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C2 1 -1.52202 -0.27770 0.40785 0.00000 0.00000 0.00000 C3 1 -3.13915 -0.57277 0.84118 0.00000 0.00000 0.00000 C4 1 -6.30000 -1.14000 1.68000 0.00000 0.00000 0.00000 C3 2 -0.01000 0.00100 3.29999 0.00000 0.00000 0.00000 C2 2 0.00000 -0.00100 1.60000 0.00000 0.00000 0.00000 C1 2 0.00000 -0.00100 0.00000 0.00000 0.00000 0.00000 C2 2 0.00000 0.00100 -1.60000 0.00000 0.00000 0.00000 C3 2 0.01000 -0.00100 -3.29999 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 761.62 761.61 0.00 2 ORTHOGONALIZATION MATRIX 0.083652 0.650358 0.755008 0.295833 -0.739713 0.604407 0.951570 0.172797 -0.254276 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C3 0.00000 -0.00259 4.40316 0.00000 0.00259 0.00000 C2 -0.00001 -0.00082 2.70318 0.00001 0.00082 0.00000 C1 0.00000 0.00085 1.10318 0.00000 -0.00085 0.00000 C2 0.00001 0.00251 -0.49682 -0.00001 -0.00251 -0.00001 C3 0.00000 0.00428 -2.19681 0.00000 -0.00428 0.00000 C4 0.00000 -0.00423 -5.51588 0.00000 0.00423 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C3 1 0.00000 0.00000 4.40316 0.00000 0.00259 0.00000 * C2 1 0.00000 0.00000 2.70318 0.00001 0.00082 0.00000 * C1 1 0.00000 0.00000 1.10318 0.00000 0.00085 0.00000 * C2 1 0.00000 0.00000 -0.49683 0.00001 0.00251 0.00001 * C3 1 0.00000 0.00000 -2.19681 0.00000 0.00428 0.00000 * C4 1 0.00000 0.00000 -5.51589 0.00000 0.00423 0.00000 * * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00000 0.00254 0.00000 0.00254 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00001 0.00428 0.00001 0.00428 DUE TO THE ATOMS C2 C3 C2 C3 Bond lengths and bond angles after symmetrization C3 -C2 1.7000 C2 -C3 1.7000 C2 -C1 1.6000 C1 -C2 1.6000 C1 -C2 1.6000 C2 -C1 1.6000 C2 -C3 1.7000 C3 -C2 1.7000 C3 -C2 -C1 180.000 C2 -C1 -C2 180.000 C1 -C2 -C3 180.000 Schoenflies symbol = C(inf)v CSM = 0.0008 Molecular RMS = 0.0029 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 SYMMETRY GROUP MATRICES 1 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE E 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 SYMMETRIZATION OF GROUP NR. 2 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 323.10 323.10 0.00 2 ORTHOGONALIZATION MATRIX 0.298043 0.954552 0.000611 -0.954549 0.298044 -0.002380 -0.002454 0.000126 0.999997 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C3 0.00018 0.00205 3.30000 -0.00018 -0.00205 0.00000 C2 0.00021 -0.00405 1.60000 -0.00021 0.00405 0.00001 C1 -0.00076 -0.00024 0.00000 0.00076 0.00024 0.00000 C2 0.00017 0.00417 -1.60000 -0.00017 -0.00417 -0.00001 C3 0.00020 -0.00193 -3.30000 -0.00020 0.00193 0.00000 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C3 2 0.00000 0.00000 3.30001 0.00019 0.00199 0.00000 * C2 2 0.00000 0.00000 1.60000 0.00019 0.00411 0.00001 * C1 2 0.00000 0.00000 0.00000 0.00076 0.00024 0.00000 * C2 2 0.00000 0.00000 -1.60000 0.00019 0.00411 0.00001 C3 2 0.00000 0.00000 -3.30001 0.00019 0.00199 0.00000 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00031 0.00249 0.00000 0.00260 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00076 0.00417 0.00001 0.00417 DUE TO THE ATOMS C1 C2 C2 C2 Bond lengths and bond angles after symmetrization C3 -C2 1.7000 C2 -C3 1.7000 C2 -C1 1.6000 C1 -C2 1.6000 C1 -C2 1.6000 C3 -C2 -C1 180.000 C2 -C1 -C2 180.000 Schoenflies symbol = D(inf)h CSM = 0.0008 Molecular RMS = 0.0029 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 SYMMETRY GROUP MATRICES 1 CSM = 0.00 MAX. DIFF. (Angstrom)=0.0000 TYPE E 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000