9AI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.35Å | 1.42Å | |
| C1 | S6 | doub | 1.60Å | 1.63Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C5 | C4 | doub | 1.31Å | 1.39Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | S6 | 119.6° | 120.0° |
| C1 | N1 | C6 | 125.0° | 120.0° |
| N1 | C1 | H8 | 120.2° | 120.0° |
| C1 | N1 | H4 | 117.4° | 120.0° |
| S6 | C1 | H8 | 120.2° | 120.0° |
| N1 | C6 | C5 | 107.1° | 109.5° |
| N1 | C6 | H1 | 110.1° | 109.4° |
| N1 | C6 | H2 | 110.1° | 109.5° |
| C6 | N1 | H4 | 117.5° | 120.0° |
| C6 | C5 | C4 | 124.8° | 120.0° |
| C5 | C6 | H1 | 110.0° | 109.5° |
| C5 | C6 | H2 | 110.1° | 109.5° |
| C6 | C5 | H3 | 117.6° | 120.0° |
| C4 | C5 | H3 | 117.6° | 120.0° |
| C5 | C4 | H5 | 120.0° | 120.0° |
| C5 | C4 | H6 | 120.0° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H5 | C4 | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | S6 | H8 | 180.0° | 180.0° |
| C1 | N1 | C6 | H4 | 180.0° | 180.0° |
| C1 | N1 | C6 | C5 | 142.7° | 180.0° |
| C1 | N1 | C6 | H1 | 23.1° | 60.0° |
| C1 | N1 | C6 | H2 | 97.7° | 60.0° |
| S6 | C1 | N1 | C6 | 0.3° | 0.0° |
| S6 | C1 | N1 | H4 | 179.7° | 180.0° |
| N1 | C6 | C5 | H1 | 119.6° | 120.0° |
| N1 | C6 | C5 | H2 | 119.6° | 120.0° |
| N1 | C6 | C5 | C4 | 113.8° | 125.0° |
| N1 | C6 | H1 | H2 | 121.1° | 120.0° |
| N1 | C6 | C5 | H3 | 66.2° | 54.9° |
| C6 | N1 | C1 | H8 | 179.7° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | H1 | H2 | 121.1° | 120.0° |
| C6 | C5 | C4 | H5 | 180.0° | 0.0° |
| C6 | C5 | C4 | H6 | 0.0° | 180.0° |
| C5 | C6 | N1 | H4 | 37.3° | 0.1° |
| C4 | C5 | C6 | H1 | 126.6° | 115.1° |
| C4 | C5 | C6 | H2 | 5.8° | 5.0° |
| C5 | C4 | H5 | H6 | 180.0° | 179.9° |
| H1 | C6 | C5 | H3 | 53.4° | 65.0° |
| H1 | C6 | N1 | H4 | 156.9° | 120.0° |
| H2 | C6 | C5 | H3 | 174.1° | 175.0° |
| H2 | C6 | N1 | H4 | 82.3° | 120.0° |
| H3 | C5 | C4 | H5 | 0.0° | 180.0° |
| H3 | C5 | C4 | H6 | 180.0° | 0.1° |
| H8 | C1 | N1 | H4 | 0.3° | 0.0° |
