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Administrator Connection tables by position use the relative positions of the atoms in the file to determine the number for each atom that will appear in the connection table of other atoms. The first atom is number 1, the second is 2, etc. 6. To create multiple views of the same set of atoms, you can flow the descriptions of the atoms with an equal number of lines corresponding to the same atoms with different coordinates. Chem3D generates independent views using the additional sets of coordinates. Samples of Cartesian coordinate files with connection tables by position and serial number for a model of cyclohexanol are shown below. To clearly illustrate the difference between the two formats, the serial number of the oxygen has been set to 101. 19 C 1 0.706696 1.066193 0.50882 1 2 4 7 8 C 2 -0.834732 1.075577 0.508789 1 1 3 9 10 C 3 -1.409012 0.275513 -0.668915 1 2 6 11 12 C 4 1.217285 -0.38632 0.508865 1 1 5 13 14 C 5 0.639328 -1.19154 -0.664444 1 4 6 15 16 C 6 -0.89444 -1.1698 -0.646652 1 3 5 17 18 O 101 1.192993 1.809631 1.59346 6 1 19 H 9 1.052597 1.559525 -0.432266 5 1 H 10 -1.211624 2.125046 0.457016 5 2 H 11 -1.208969 0.640518 1.465607 5 2 H 12 -2.524918 0.2816 -0.625809 5 3 H 13 -1.11557 0.762314 -1.629425 5 3 H 14 0.937027 -0.8781 1.470062 5 4 H 15 2.329758 -0.41023 0.437714 5 4 H 16 1.003448 -2.24631 -0.618286 5 5 H 17 1.005798 -0.76137 -1.627 5 5 H 18 -1.295059 -1.73161 -1.524567 5 6 H 19 -1.265137 -1.68524 0.271255 5 6 H 102 2.127594 1.865631 1.48999 21 7 Following is an example of a Cartesian Coordinate file with Connection table by Position for Cyclohexanol. Element Symbol X, Y and Z Coordinates Positions of Other Atoms to which C(1) is Bonded C 1 0.706696 1.066193 0.508820 1 2 4 7 8 Serial Number Atom Type Text Number 622• File Formats CambridgeSoft File Format Examples
An example of a Cartesian Coordinate File with Connection Table by Serial Number for Cyclohexanol follows. 19 C 1 0.706696 1.066193 0.50882 1 2 4 9 10 C 2 -0.834732 1.075577 0.508789 1 1 3 10 11 C 3 -1.409012 0.275513 -0.668915 1 2 6 12 13 C 4 1.217285 -0.38632 0.508865 1 1 5 14 15 C 5 0.639328 -1.19154 -0.664444 1 4 6 16 17 C 6 -0.89444 -1.1698 -0.646652 1 3 5 18 19 O 101 1.192993 1.809631 1.59346 6 1 102 H 9 1.052597 1.559525 -0.432266 5 1 H 10 -1.211624 2.125046 0.457016 5 3 H 11 -1.208969 0.640518 1.465607 5 3 H 12 -2.524918 0.2816 -0.625809 5 4 H 13 -1.11557 0.762314 -1.629425 5 4 H 14 0.937027 -0.8781 1.470062 5 5 H 15 2.329758 -0.41023 0.437714 5 5 H 16 1.003448 -2.24631 -0.618286 5 6 H 17 1.005798 -0.76137 -1.627 5 6 H 18 -1.295059 -1.73161 -1.524567 5 7 H 19 -1.265137 -1.68524 0.271255 5 7 H 102 2.127594 1.865631 1.48999 21 10 1 Components of a Cartesian coordinate File with Connection Table by Serial Number for C(1) of Cyclohexanol is shown below. Components of a Cartesian coordinate File with Crystal coordinate Parameters for C(1) is shown below. Number of Atoms a b c α β γ Exponent Element Symbol X, Y and Z Coordinates Serial Numbers of Other Atoms to which C(1) is Bonded 43 10.23 12.56 8.12 90.0 120.0 90.0 4 C 1 0.706696 1.066193 0.508820 1 2 Serial Number Atom Type Text Number 4 9 101 C 1 1578 -2341 5643 1 20 21 22 Fractional Cell Coordinates Appendices ChemOffice 2005/Appendix File Formats • 623 File Format Examples
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