Supplementary material for González-Luque (2000) Proc. Natl. Acad. Sci. USA 97 (17), 9379-9384.

Table 9.

 Cartesian coordinates (Å) for the competitive (-C5=C6-) twist 90° CI structure of model 2

C

.655125

.021437

.032203

C

-.698134

.012429

.028399

C

1.458898

1.210811

.015712

H

1.194376

-.909301

.027726

C

-1.508130

-1.217464

-.005138

H

-1.237852

.937716

.041408

C

2.818060

1.156551

.001228

H

.974558

2.163842

.010414

C

-1.907849

-1.835113

-1.206337

H

-1.825144

-1.692121

.929621

N

3.646971

2.223953

-.020942

H

3.312291

.210219

.004047

C

-2.665770

-2.987724

-1.166346

H

-1.614243

-1.398296

-2.146999

H

3.297139

3.147399

-.027754

H

4.626245

2.116859

-.033052

H

-2.964736

-3.441212

-.229622

H

-2.984059

-3.483730

-2.074118