A1I3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C06 | sing | 1.32Å | 1.35Å | Aromatic |
| N05 | C04 | doub | 1.29Å | 1.31Å | Aromatic |
| C06 | C07 | doub | 1.34Å | 1.33Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.49Å | |
| C04 | S08 | sing | 1.71Å | 1.73Å | Aromatic |
| C07 | S08 | sing | 1.76Å | 1.73Å | Aromatic |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N05 | C04 | 112.2° | 117.2° |
| N05 | C06 | C07 | 114.9° | 114.5° |
| N05 | C06 | H4 | 122.5° | 122.8° |
| N05 | C04 | C03 | 125.5° | 125.0° |
| N05 | C04 | S08 | 113.0° | 110.1° |
| C06 | C07 | S08 | 110.1° | 107.9° |
| C07 | C06 | H4 | 122.5° | 122.7° |
| C06 | C07 | H5 | 125.0° | 126.1° |
| C03 | C04 | S08 | 121.5° | 124.9° |
| C04 | C03 | H1 | 109.5° | 109.4° |
| C04 | C03 | H2 | 109.5° | 109.4° |
| C04 | C03 | H3 | 109.5° | 109.5° |
| C04 | S08 | C07 | 88.8° | 90.3° |
| S08 | C07 | H5 | 125.0° | 126.0° |
| H1 | C03 | H2 | 109.4° | 109.4° |
| H1 | C03 | H3 | 109.5° | 109.5° |
| H2 | C03 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C06 | C07 | H4 | 180.0° | 179.9° |
| C06 | N05 | C04 | C03 | 171.1° | 179.9° |
| C06 | N05 | C04 | S08 | 8.7° | 0.2° |
| N05 | C06 | C07 | S08 | 9.2° | 0.3° |
| N05 | C06 | C07 | H5 | 170.8° | 180.0° |
| C04 | N05 | C06 | C07 | 11.8° | 0.0° |
| N05 | C04 | C03 | S08 | 179.8° | 179.7° |
| N05 | C04 | S08 | C07 | 3.1° | 0.3° |
| N05 | C04 | C03 | H1 | 0.0° | 89.7° |
| N05 | C04 | C03 | H2 | 120.0° | 30.3° |
| N05 | C04 | C03 | H3 | 120.0° | 150.3° |
| C04 | N05 | C06 | H4 | 168.2° | 180.0° |
| C06 | C07 | S08 | C04 | 3.4° | 0.3° |
| C06 | C07 | S08 | H5 | 180.0° | 179.7° |
| C03 | C04 | S08 | C07 | 176.8° | 180.0° |
| C04 | C03 | H1 | H2 | 120.0° | 119.9° |
| C04 | C03 | H1 | H3 | 120.0° | 120.0° |
| C04 | C03 | H2 | H3 | 120.0° | 120.0° |
| S08 | C04 | C03 | H1 | 179.9° | 90.0° |
| S08 | C04 | C03 | H2 | 60.2° | 150.1° |
| S08 | C04 | C03 | H3 | 59.8° | 30.0° |
| C04 | S08 | C07 | H5 | 176.6° | 179.9° |
| S08 | C07 | C06 | H4 | 170.8° | 179.8° |
| H1 | C03 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 9.2° | 0.0° |
