Table 1. Statistics for complete-molecule untyped fragment CCN.
S.d. = standard deviation (default values used for CH3CH2NH2).
| Bond-type option | CCN | CCN | ||
|---|---|---|---|---|
| Atom-property option | CH3CN | CH3CH2NH
|
CH3CH2NH2 | |
| No. observations | 5102 | 40 | 4 | |
| CCN angle () | Mean | 175.02 | 113.76 | 113.05 |
| S.d. | 8.23 | 6.20 | 4.00 | |
| CC distance () | Mean | 1.432 | 1.473 | 1.497 |
| S.d. | 0.082 | 0.120 | 0.040 | |
| CN distance () | Mean | 1.142 | 1.488 | 1.505 |
| S.d. | 0.080 | 0.060 | 0.040 | |
