A1EF6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C07 | sing | 1.47Å | 1.45Å | |
| N05 | C01 | sing | 1.35Å | 1.45Å | |
| C02 | C01 | sing | 1.41Å | 1.52Å | |
| C02 | C03 | doub | 1.35Å | 1.33Å | |
| S04 | C03 | sing | 1.76Å | 1.82Å | |
| C01 | O06 | doub | 1.22Å | 1.18Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| N05 | H6 | sing | 0.97Å | 1.00Å | |
| S04 | H7 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N05 | C01 | 121.0° | 120.0° |
| N05 | C07 | H3 | 109.5° | 109.5° |
| N05 | C07 | H4 | 109.4° | 109.5° |
| N05 | C07 | H5 | 109.5° | 109.4° |
| C07 | N05 | H6 | 119.5° | 120.0° |
| N05 | C01 | C02 | 120.6° | 120.0° |
| N05 | C01 | O06 | 120.2° | 120.0° |
| C01 | N05 | H6 | 119.5° | 120.0° |
| C01 | C02 | C03 | 116.9° | 120.0° |
| C02 | C01 | O06 | 119.2° | 120.0° |
| C01 | C02 | H1 | 121.5° | 120.0° |
| C02 | C03 | S04 | 120.7° | 120.0° |
| C03 | C02 | H1 | 121.5° | 120.0° |
| C02 | C03 | H2 | 119.7° | 120.0° |
| S04 | C03 | H2 | 119.7° | 120.0° |
| C03 | S04 | H7 | 102.0° | 100.0° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N05 | C01 | H6 | 180.0° | 179.9° |
| C07 | N05 | C01 | C02 | 179.1° | 179.7° |
| C07 | N05 | C01 | O06 | 0.6° | 0.1° |
| N05 | C07 | H3 | H4 | 120.0° | 120.0° |
| N05 | C07 | H3 | H5 | 120.0° | 120.0° |
| N05 | C07 | H4 | H5 | 120.0° | 120.0° |
| N05 | C01 | C02 | O06 | 178.5° | 179.6° |
| N05 | C01 | C02 | C03 | 144.0° | 179.7° |
| N05 | C01 | C02 | H1 | 36.0° | 0.3° |
| C01 | N05 | C07 | H3 | 180.0° | 60.1° |
| C01 | N05 | C07 | H4 | 60.0° | 59.9° |
| C01 | N05 | C07 | H5 | 60.0° | 180.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | S04 | 179.0° | 180.0° |
| C01 | C02 | C03 | H2 | 1.0° | 0.0° |
| C02 | C01 | N05 | H6 | 0.8° | 0.3° |
| C02 | C03 | S04 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | O06 | 34.5° | 0.1° |
| C02 | C03 | S04 | H7 | 180.0° | 180.0° |
| S04 | C03 | C02 | H1 | 1.0° | 0.0° |
| O06 | C01 | C02 | H1 | 145.5° | 180.0° |
| O06 | C01 | N05 | H6 | 179.4° | 180.0° |
| H1 | C02 | C03 | H2 | 179.0° | 180.0° |
| H2 | C03 | S04 | H7 | 0.0° | 0.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H3 | C07 | N05 | H6 | 0.0° | 120.0° |
| H4 | C07 | N05 | H6 | 120.0° | 120.0° |
| H5 | C07 | N05 | H6 | 120.0° | 0.0° |
