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

Table 8.

 Cartesian coordinates (Å) for the twist 90° CI structure of model 2

C

.650299

.021847

-.087464

C

-.721455

.034261

-.087185

C

1.477085

1.222478

-.022858

H

1.150896

-.920426

-.062496

C

-1.495566

-1.150961

-.039147

H

-1.254628

.964576

-.079757

C

1.971350

1.878326

-1.179465

H

1.744456

1.618454

.955237

C

-2.910856

-1.174975

-.005915

H

-.982191

-2.084558

-.003284

N

2.733065

2.941078

-1.144547

H

1.705318

1.486060

-2.151090

C

-3.646632

-2.326930

.065479

H

-3.426454

-.235442

-.028095

H

3.028229

3.374873

-.279506

H

3.062229

3.379884

-1.993723

H

-3.177208

-3.284605

.105394

H

-4.709893

-2.306592

.096622

Twisting is about the (-C3=C4-) bond.