============ 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. S 1 0.00000 0.00000 2.01931 0.00000 0.00000 0.00000 N 1 0.00000 0.00000 -0.02711 0.00000 0.00000 0.00000 C1 1 -0.69185 -1.20775 -0.49170 0.00000 0.00000 0.00000 C2 1 1.41391 0.00000 -0.46742 0.00000 0.00000 0.00000 C3 1 -0.70285 1.22451 -0.45182 0.00000 0.00000 0.00000 H11 1 -1.59827 -1.18850 -0.19208 0.00000 0.00000 0.00000 H12 1 -0.25155 -1.98166 -0.12625 0.00000 0.00000 0.00000 H13 1 -0.66182 -1.24143 -1.44602 0.00000 0.00000 0.00000 H21 1 1.84024 0.79711 -0.15340 0.00000 0.00000 0.00000 H22 1 1.44509 -0.02873 -1.42720 0.00000 0.00000 0.00000 H23 1 1.85535 -0.76897 -0.10744 0.00000 0.00000 0.00000 H31 1 -0.22753 1.99431 -0.12604 0.00000 0.00000 0.00000 H32 1 -1.59164 1.22356 -0.08100 0.00000 0.00000 0.00000 H33 1 -0.75469 1.25489 -1.40468 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 176.67 175.80 101.74 2 ORTHOGONALIZATION MATRIX 0.523096 -0.852241 0.007497 0.852270 0.523101 -0.001375 -0.002749 0.007108 0.999971 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP S 0.01247 -0.00632 1.55510 -0.01247 0.00632 0.00006 N -0.00287 -0.00351 -0.49126 0.00287 0.00351 -0.00002 C1 0.66103 -1.22429 -0.96252 0.04186 0.00683 0.02775 C2 0.73344 1.20213 -0.93545 -0.03054 0.01532 0.00068 C3 -1.41729 0.03860 -0.90532 0.01150 -0.03860 -0.02944 H11 0.17273 -1.98714 -0.66028 0.07125 -0.00115 0.06482 H12 1.55365 -1.25437 -0.60379 0.04627 0.04893 0.00834 H13 0.69829 -1.21500 -1.91714 0.02097 -0.03080 0.02655 H21 0.27947 1.98202 -0.61694 -0.03549 0.00627 0.02148 H22 0.76704 1.21500 -1.89549 -0.04777 0.03080 0.00490 H23 1.62240 1.17561 -0.58216 -0.02248 0.02982 -0.01330 H31 -1.82227 0.84594 -0.57539 -0.02163 -0.06309 -0.02007 H32 -1.87863 -0.71989 -0.53208 0.03473 -0.06296 -0.06338 H33 -1.47744 0.01162 -1.85780 0.03892 -0.01162 -0.03279 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. S 1 0.00000 0.00000 1.55516 0.00988 0.00988 0.00006 * N 1 0.00000 0.00000 -0.49128 0.00321 0.00321 0.00002 * C1 1 0.70290 -1.21746 -0.93477 0.03297 0.02104 0.02336 * C2 1 0.70290 1.21746 -0.93477 0.03297 0.02104 0.02336 C3 1 -1.40580 0.00000 -0.93477 0.01098 0.03754 0.02336 H11 1 0.24398 -1.98829 -0.59546 0.05980 0.00886 0.03943 * H12 1 1.59992 -1.20543 -0.59546 0.03579 0.04872 0.03943 H13 1 0.71926 -1.24580 -1.89059 0.03292 0.03172 0.02452 * H21 1 0.24398 1.98829 -0.59546 0.05980 0.00886 0.03943 H22 1 0.71926 1.24580 -1.89059 0.03292 0.03172 0.02452 H23 1 1.59992 1.20543 -0.59546 0.03579 0.04872 0.03943 H31 1 -1.84390 0.78285 -0.59546 0.02500 0.05504 0.03943 H32 1 -1.84390 -0.78285 -0.59546 0.02500 0.05504 0.03943 H33 1 -1.43852 0.00000 -1.89059 0.03111 0.03350 0.02452 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.03134 0.02543 0.02240 0.05140 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.07125 0.06309 0.06482 0.09633 DUE TO THE ATOMS H11 H31 H11 H11 Bond lengths and bond angles after symmetrization S - N 2.0464 N - S 2.0464 N - C1 1.4741 N - C2 1.4741 N - C3 1.4741 C1 - N 1.4741 C1 - H11 0.9591 C1 - H12 0.9591 C1 - H13 0.9564 H11 - C1 0.9591 H13 - C1 0.9564 S - N - C1 107.509 S - N - C2 107.509 S - N - C3 107.509 C1 - N - C2 111.360 C1 - N - C3 111.360 C2 - N - C3 111.360 N - C1 - H11 109.219 N - C1 - H12 109.219 N - C1 - H13 109.470 H11 - C1 - H12 109.415 H11 - C1 - H13 109.751 H12 - C1 - H13 109.751 Schoenflies symbol = C3v CSM = 0.3269 Molecular RMS = 0.0572 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 2 CSM = 0.13 MAX. DIFF. (Angstrom)=0.0563 TYPE C3 -0.5000000000 -0.8660254038 0.0000000000 0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 3 CSM = 0.22 MAX. DIFF. (Angstrom)=0.0724 TYPE Cs 1.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 4 CSM = 0.13 MAX. DIFF. (Angstrom)=0.0563 TYPE C3 -0.5000000000 0.8660254038 0.0000000000 -0.8660254038 -0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 5 CSM = 0.33 MAX. DIFF. (Angstrom)=0.0963 TYPE Cs -0.5000000000 0.8660254038 0.0000000000 0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 6 CSM = 0.24 MAX. DIFF. (Angstrom)=0.0745 TYPE Cs -0.5000000000 -0.8660254038 0.0000000000 -0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 SYMMETRY OPERATIONS IN HEXAGONAL COORDINATES Symmetry element its CSM and Max.Diff. Symmetry element its CSM and Max.Diff. 1) [E ] x,y,z 0.0000 0.0000 2) [C3 ] -y,x-y,z 0.1348 0.0563 3) [Cs ] x-y,-y,z 0.2166 0.0724 4) [C3 ] -x+y,-x,z 0.1348 0.0563 5) [Cs ] y,x,z 0.3253 0.0963 6) [Cs ] -x,-x+y,z 0.2366 0.0745 OBLIQUE COORDINATES (HEXAGONAL SYSTEM) S 0.00000 0.00000 1.55516 N 0.00000 0.00000 -0.49128 C1 0.00000 -1.40580 -0.93477 C2 1.40580 1.40580 -0.93477 C3 -1.40580 0.00000 -0.93477 H11 -0.90396 -2.29588 -0.59546 H12 0.90396 -1.39192 -0.59546 H13 0.00000 -1.43852 -1.89059 H21 1.39192 2.29588 -0.59546 H22 1.43852 1.43852 -1.89059 H23 2.29588 1.39192 -0.59546 H31 -1.39192 0.90396 -0.59546 H32 -2.29588 -0.90396 -0.59546 H33 -1.43852 0.00000 -1.89059