A1I3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | doub | 1.21Å | 1.18Å | |
| C10 | O09 | sing | 1.35Å | 1.39Å | |
| C10 | C05 | sing | 1.47Å | 1.52Å | |
| O09 | C07 | sing | 1.35Å | 1.41Å | |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.35Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.30Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.52Å | |
| C07 | O08 | doub | 1.21Å | 1.18Å | |
| C06 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| N03 | C02 | doub | 1.32Å | 1.30Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | O09 | 125.0° | 125.6° |
| O11 | C10 | C05 | 127.5° | 125.7° |
| O09 | C10 | C05 | 107.5° | 108.7° |
| C10 | O09 | C07 | 109.3° | 111.0° |
| C10 | C05 | C04 | 132.8° | 135.1° |
| C10 | C05 | C06 | 108.1° | 105.9° |
| O09 | C07 | C06 | 107.1° | 108.5° |
| O09 | C07 | O08 | 125.7° | 125.8° |
| C04 | C05 | C06 | 119.1° | 119.0° |
| C05 | C04 | N03 | 121.3° | 120.2° |
| C05 | C04 | H3 | 119.4° | 119.9° |
| C05 | C06 | C07 | 108.0° | 106.0° |
| C05 | C06 | C01 | 117.8° | 118.6° |
| C04 | N03 | C02 | 121.7° | 122.3° |
| N03 | C04 | H3 | 119.4° | 119.8° |
| C06 | C07 | O08 | 127.2° | 125.8° |
| C07 | C06 | C01 | 134.2° | 135.4° |
| C06 | C01 | C02 | 119.6° | 118.6° |
| C06 | C01 | H1 | 120.2° | 120.7° |
| N03 | C02 | C01 | 120.5° | 121.2° |
| N03 | C02 | H2 | 119.8° | 119.3° |
| C02 | C01 | H1 | 120.2° | 120.7° |
| C01 | C02 | H2 | 119.7° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | O09 | C05 | 179.9° | 179.8° |
| O11 | C10 | O09 | C07 | 179.3° | 179.8° |
| O11 | C10 | C05 | C04 | 1.8° | 0.2° |
| O11 | C10 | C05 | C06 | 179.4° | 179.8° |
| O09 | C10 | C05 | C04 | 178.1° | 179.9° |
| O09 | C10 | C05 | C06 | 0.7° | 0.0° |
| C10 | O09 | C07 | C06 | 0.7° | 0.1° |
| C10 | O09 | C07 | O08 | 179.3° | 180.0° |
| C05 | C10 | O09 | C07 | 0.8° | 0.0° |
| C10 | C05 | C04 | C06 | 178.8° | 179.9° |
| C10 | C05 | C04 | N03 | 179.4° | 179.9° |
| C10 | C05 | C06 | C07 | 0.3° | 0.0° |
| C10 | C05 | C06 | C01 | 179.5° | 179.9° |
| C10 | C05 | C04 | H3 | 0.6° | 0.1° |
| O09 | C07 | C06 | C05 | 0.2° | 0.1° |
| O09 | C07 | C06 | O08 | 179.9° | 180.0° |
| O09 | C07 | C06 | C01 | 178.8° | 179.9° |
| C05 | C04 | N03 | H3 | 180.0° | 179.7° |
| C04 | C05 | C06 | C07 | 178.7° | 180.0° |
| C04 | C05 | C06 | C01 | 0.5° | 0.1° |
| C05 | C04 | N03 | C02 | 0.3° | 0.2° |
| C06 | C05 | C04 | N03 | 0.6° | 0.2° |
| C05 | C06 | C07 | C01 | 179.0° | 179.8° |
| C05 | C06 | C07 | O08 | 179.8° | 180.0° |
| C05 | C06 | C01 | C02 | 0.0° | 0.1° |
| C05 | C06 | C01 | H1 | 180.0° | 180.0° |
| C06 | C05 | C04 | H3 | 179.4° | 179.9° |
| C04 | N03 | C02 | C01 | 0.2° | 0.2° |
| C04 | N03 | C02 | H2 | 179.9° | 179.9° |
| C07 | C06 | C01 | C02 | 178.9° | 179.9° |
| C07 | C06 | C01 | H1 | 1.1° | 0.2° |
| O08 | C07 | C06 | C01 | 1.2° | 0.1° |
| C06 | C01 | C02 | N03 | 0.3° | 0.1° |
| C06 | C01 | C02 | H1 | 180.0° | 179.9° |
| C06 | C01 | C02 | H2 | 179.7° | 180.0° |
| N03 | C02 | C01 | H2 | 180.0° | 179.9° |
| N03 | C02 | C01 | H1 | 179.7° | 180.0° |
| C02 | N03 | C04 | H3 | 179.7° | 179.9° |
| H1 | C01 | C02 | H2 | 0.3° | 0.1° |
