============ 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=3 ===> TOLERANCE BASED ON S.U. CONSTANTS OF TOLERANCE= 20.000 20.000 CELL 6.13500 10.40700 11.25800 90.000 117.760 90.000 636.06087 ATOM GROUP INPUT COORDINATES AND THEIR S.U. N1 1 0.32280 0.45120 0.20640 0.00180 0.00080 0.00080 N2 1 0.27550 0.26800 0.08060 0.00180 0.00080 0.00080 C1 1 0.22500 0.54160 0.24790 0.00330 0.00110 0.00110 C2 1 -0.02650 0.54710 0.21640 0.00230 0.00110 0.00110 C3 1 -0.18260 0.45530 0.13540 0.00230 0.00110 0.00110 C4 1 -0.23630 0.26260 -0.00750 0.00230 0.00110 0.00110 C5 1 -0.12840 0.17450 -0.05240 0.00330 0.00110 0.00110 C6 1 0.12880 0.18100 -0.00400 0.00230 0.00110 0.00110 C7 1 -0.08890 0.35840 0.08360 0.00230 0.00110 0.00110 C8 1 0.16800 0.35860 0.12370 0.00230 0.00110 0.00110 H1 1 0.33130 0.60650 0.30240 0.00900 0.00600 0.00600 H2 1 -0.08630 0.61570 0.25330 0.00900 0.00600 0.00600 H3 1 -0.35810 0.45470 0.11430 0.00900 0.00600 0.00600 H4 1 -0.41370 0.26030 -0.03340 0.00900 0.00600 0.00600 H5 1 -0.21650 0.11170 -0.11490 0.00900 0.00600 0.00600 H6 1 0.20600 0.12120 -0.03220 0.00900 0.00600 0.00600 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 537.19 381.00 156.41 1 ORTHOGONALIZATION MATRIX -1.389464 -6.024359 8.991354 0.995469 -8.486022 -6.386581 5.892084 0.013059 -2.260464 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP N1 -0.00547 -1.15911 1.39175 0.00547 0.00351 0.00176 N2 0.03280 1.15188 1.39503 -0.03280 0.00371 -0.00152 C1 -0.04104 -2.28864 0.72287 0.04104 0.00194 -0.00101 C2 -0.00795 -2.38450 -0.68771 0.00795 -0.00423 0.00113 C3 0.03368 -1.24356 -1.42556 -0.03368 -0.00378 0.00191 C4 -0.01567 1.25088 -1.42146 0.01567 -0.00354 -0.00219 C5 -0.03856 2.39267 -0.68536 0.03856 -0.00393 -0.00122 C6 0.00009 2.28443 0.72076 -0.00009 0.00227 0.00111 C7 0.02150 0.00283 -0.75765 -0.02150 -0.00283 -0.00031 C8 0.02389 0.00077 0.66539 -0.02389 -0.00077 0.00043 H1 -0.08969 -3.08164 1.22686 0.08969 0.01581 0.00610 H2 -0.00635 -3.26184 -1.12257 0.00635 0.01162 0.02903 H3 0.09143 -1.27842 -2.41194 -0.09143 0.00924 0.00117 H4 0.01180 1.25921 -2.40820 -0.01180 0.00997 -0.00256 H5 -0.09978 3.23705 -1.06400 0.09978 0.01317 -0.02955 H6 -0.00048 3.04885 1.23859 0.00048 0.01698 -0.00563 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. N1 1 0.00000 -1.15559 1.39351 0.02352 0.00362 0.00164 * N2 1 0.00000 1.15559 1.39351 0.02352 0.00362 0.00164 C1 1 0.00000 -2.28670 0.72187 0.02902 0.00211 0.00106 * C2 1 0.00000 -2.38873 -0.68658 0.02784 0.00409 0.00117 * C3 1 0.00000 -1.24734 -1.42365 0.02627 0.00366 0.00205 * C4 1 0.00000 1.24734 -1.42365 0.02627 0.00366 0.00205 C5 1 0.00000 2.38873 -0.68658 0.02784 0.00409 0.00117 C6 1 0.00000 2.28670 0.72187 0.02902 0.00211 0.00106 C7 1 0.00000 0.00000 -0.75796 0.02150 0.00283 0.00031 * C8 1 0.00000 0.00000 0.66581 0.02389 0.00077 0.00043 * H1 1 0.00000 -3.06582 1.23296 0.06342 0.01641 0.00587 * H2 1 0.00000 -3.25022 -1.09354 0.07070 0.01242 0.02929 * H3 1 0.00000 -1.26918 -2.41077 0.06519 0.00961 0.00199 * H4 1 0.00000 1.26918 -2.41077 0.06519 0.00961 0.00199 H5 1 0.00000 3.25022 -1.09354 0.07070 0.01242 0.02929 H6 1 0.00000 3.06582 1.23296 0.06342 0.01641 0.00587 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.03251 0.00671 0.00541 0.03628 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.09978 0.01698 0.02955 0.10489 DUE TO THE ATOMS H5 H6 H5 H5 Bond lengths and bond angles after symmetrization N1 -C1 1.3155 N1 -C8 1.3656 C1 -N1 1.3155 C1 -C2 1.4121 C1 -H1 0.9318 C2 -C1 1.4121 C2 -C3 1.3587 C2 -H2 0.9528 C3 -C2 1.3587 C3 -C7 1.4139 C3 -H3 0.9874 C7 -C3 1.4139 C7 -C4 1.4139 C7 -C8 1.4238 C8 -N1 1.3656 C8 -N2 1.3656 C8 -C7 1.4238 H1 -C1 0.9318 H2 -C2 0.9528 H3 -C3 0.9874 C1 -N1 -C8 117.099 N1 -C1 -C2 124.845 N1 -C1 -H1 116.035 C2 -C1 -H1 119.121 C1 -C2 -C3 118.710 C1 -C2 -H2 119.429 C3 -C2 -H2 121.861 C2 -C3 -C7 119.058 C2 -C3 -H3 121.586 C7 -C3 -H3 119.356 C3 -C7 -C4 123.823 C3 -C7 -C8 118.088 C4 -C7 -C8 118.088 N1 -C8 -N2 115.602 N1 -C8 -C7 122.199 N2 -C8 -C7 122.199 SYMMETRIZED FRACTIONAL COORDINATES N1 1 0.32321 0.45062 0.20668 0.00180 0.00080 0.00080 N2 1 0.27415 0.26953 0.07777 0.00180 0.00080 0.00080 C1 1 0.22602 0.53917 0.25099 0.00330 0.00110 0.00110 C2 1 -0.02597 0.54699 0.21729 0.00230 0.00110 0.00110 C3 1 -0.18320 0.45747 0.13302 0.00230 0.00110 0.00110 C4 1 -0.23615 0.26200 -0.00613 0.00230 0.00110 0.00110 C5 1 -0.12737 0.17266 -0.04918 0.00330 0.00110 0.00110 C6 1 0.12895 0.18083 -0.00410 0.00230 0.00110 0.00110 C7 1 -0.08955 0.35982 0.08206 0.00230 0.00110 0.00110 C8 1 0.16737 0.35999 0.12188 0.00230 0.00110 0.00110 H1 1 0.33478 0.60027 0.30874 0.00900 0.00600 0.00600 H2 1 -0.08112 0.61444 0.25396 0.00900 0.00600 0.00600 H3 1 -0.36085 0.45906 0.10663 0.00900 0.00600 0.00600 H4 1 -0.41473 0.26017 -0.03496 0.00900 0.00600 0.00600 H5 1 -0.21909 0.10511 -0.10861 0.00900 0.00600 0.00600 H6 1 0.20464 0.11984 -0.03327 0.00900 0.00600 0.00600 Schoenflies symbol = C2v CSM = 0.2265 Molecular RMS = 0.0476 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 Symmetry element its CSM and Max.Diff. Symmetry element its CSM and Max.Diff. 1) [E ] x,y,z 0.0000 0.0000 2) [C2 ] -x,-y,z 0.1341 0.0620 3) [Cs ] x,-y,z 0.1108 0.0567 4) [Cs ] -x,y,z 0.2081 0.0998