A1I4N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.49Å | |
| C04 | C03 | sing | 1.53Å | 1.51Å | |
| N05 | C04 | sing | 1.46Å | 1.46Å | |
| O07 | C06 | doub | 1.22Å | 1.19Å | |
| N08 | C06 | sing | 1.34Å | 1.47Å | |
| C06 | N05 | sing | 1.34Å | 1.49Å | |
| C09 | N05 | sing | 1.40Å | 1.46Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | N08 | sing | 1.35Å | 1.45Å | |
| C09 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.3° | 120.0° |
| O01 | C02 | N08 | 119.9° | 120.1° |
| C02 | C03 | C04 | 118.0° | 109.2° |
| C03 | C02 | N08 | 118.8° | 119.9° |
| C02 | C03 | H031 | 107.3° | 109.5° |
| C02 | C03 | H032 | 107.3° | 109.5° |
| C03 | C04 | N05 | 122.6° | 109.5° |
| C04 | C03 | H031 | 107.3° | 109.5° |
| C04 | C03 | H032 | 107.3° | 109.6° |
| C03 | C04 | H041 | 106.1° | 109.4° |
| C03 | C04 | H042 | 106.1° | 109.4° |
| C04 | N05 | C06 | 117.9° | 120.9° |
| C04 | N05 | C09 | 117.8° | 119.5° |
| N05 | C04 | H041 | 106.1° | 109.5° |
| N05 | C04 | H042 | 106.1° | 109.4° |
| O07 | C06 | N08 | 116.9° | 119.2° |
| O07 | C06 | N05 | 123.9° | 119.2° |
| N08 | C06 | N05 | 119.2° | 121.6° |
| C06 | N08 | C02 | 123.5° | 121.0° |
| C06 | N08 | H081 | 118.2° | 119.5° |
| C06 | N05 | C09 | 124.2° | 119.5° |
| N05 | C09 | C10 | 124.4° | 120.0° |
| N05 | C09 | C14 | 116.6° | 120.1° |
| C09 | C10 | C11 | 119.5° | 119.9° |
| C10 | C09 | C14 | 119.0° | 119.9° |
| C09 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | C12 | 121.3° | 120.1° |
| C11 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | H111 | 119.3° | 120.0° |
| C11 | C12 | C13 | 119.2° | 120.1° |
| C12 | C11 | H111 | 119.3° | 120.0° |
| C11 | C12 | H121 | 120.4° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | H121 | 120.4° | 120.0° |
| C12 | C13 | H131 | 120.1° | 119.9° |
| C13 | C14 | C09 | 121.2° | 119.9° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 119.4° | 120.0° |
| C02 | N08 | H081 | 118.3° | 119.5° |
| C09 | C14 | H141 | 119.4° | 120.1° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N08 | 179.7° | 179.8° |
| O01 | C02 | C03 | C04 | 179.8° | 145.8° |
| O01 | C02 | N08 | C06 | 179.9° | 175.9° |
| O01 | C02 | C03 | H031 | 58.6° | 94.3° |
| O01 | C02 | C03 | H032 | 59.0° | 25.8° |
| O01 | C02 | N08 | H081 | 0.2° | 4.4° |
| C02 | C03 | C04 | H031 | 121.2° | 119.8° |
| C02 | C03 | C04 | H032 | 121.2° | 119.9° |
| C02 | C03 | C04 | N05 | 1.2° | 46.7° |
| C03 | C02 | N08 | C06 | 0.5° | 3.9° |
| C02 | C03 | H031 | H032 | 116.2° | 120.1° |
| C02 | C03 | C04 | H041 | 120.6° | 166.7° |
| C02 | C03 | C04 | H042 | 123.0° | 73.3° |
| C03 | C02 | N08 | H081 | 179.5° | 175.9° |
| C03 | C04 | N05 | H041 | 121.8° | 120.0° |
| C03 | C04 | N05 | H042 | 121.8° | 120.0° |
| C03 | C04 | N05 | C06 | 1.6° | 35.8° |
| C03 | C04 | N05 | C09 | 178.5° | 143.8° |
| C04 | C03 | C02 | N08 | 0.5° | 33.9° |
| C04 | C03 | H031 | H032 | 116.1° | 120.3° |
| C03 | C04 | H041 | H042 | 114.1° | 119.9° |
| C04 | N05 | C06 | O07 | 179.1° | 174.6° |
| C04 | N05 | C06 | N08 | 1.5° | 5.4° |
| C04 | N05 | C06 | C09 | 176.7° | 179.6° |
| C04 | N05 | C09 | C10 | 173.9° | 68.1° |
| C04 | N05 | C09 | C14 | 3.3° | 112.2° |
| N05 | C04 | C03 | H031 | 122.4° | 73.2° |
| N05 | C04 | C03 | H032 | 120.0° | 166.6° |
| N05 | C04 | H041 | H042 | 114.1° | 120.0° |
| O07 | C06 | N08 | N05 | 179.4° | 180.0° |
| O07 | C06 | N05 | C09 | 2.5° | 5.8° |
| O07 | C06 | N08 | C02 | 179.6° | 167.4° |
| O07 | C06 | N08 | H081 | 0.4° | 12.3° |
| N08 | C06 | N05 | C09 | 178.1° | 174.2° |
| C06 | N08 | C02 | H081 | 180.0° | 179.8° |
| C06 | N05 | C09 | C10 | 2.8° | 112.3° |
| N05 | C06 | N08 | C02 | 0.9° | 12.6° |
| C06 | N05 | C09 | C14 | 179.9° | 67.4° |
| C06 | N05 | C04 | H041 | 120.1° | 155.8° |
| C06 | N05 | C04 | H042 | 123.5° | 84.2° |
| N05 | C06 | N08 | H081 | 179.0° | 167.7° |
| N05 | C09 | C10 | C14 | 177.1° | 179.7° |
| N05 | C09 | C10 | C11 | 178.4° | 180.0° |
| N05 | C09 | C14 | C13 | 178.3° | 179.7° |
| C09 | N05 | C04 | H041 | 56.7° | 23.8° |
| C09 | N05 | C04 | H042 | 59.7° | 96.2° |
| N05 | C09 | C10 | H101 | 1.6° | 0.1° |
| N05 | C09 | C14 | H141 | 1.7° | 0.1° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 1.2° | 0.0° |
| C10 | C09 | C14 | C13 | 0.9° | 0.5° |
| C09 | C10 | C11 | H111 | 178.8° | 180.0° |
| C10 | C09 | C14 | H141 | 179.0° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | C09 | C14 | 1.3° | 0.3° |
| C10 | C11 | C12 | H121 | 179.3° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.2° |
| C12 | C11 | C10 | H101 | 178.8° | 179.9° |
| C11 | C12 | C13 | H131 | 179.7° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C09 | 0.5° | 0.5° |
| C13 | C12 | C11 | H111 | 179.3° | 180.0° |
| C12 | C13 | C14 | H141 | 179.5° | 179.7° |
| C13 | C14 | C09 | H141 | 180.0° | 179.8° |
| C14 | C13 | C12 | H121 | 179.7° | 179.8° |
| N08 | C02 | C03 | H031 | 121.7° | 85.9° |
| N08 | C02 | C03 | H032 | 120.7° | 154.0° |
| C14 | C09 | C10 | H101 | 178.7° | 179.8° |
| C09 | C14 | C13 | H131 | 179.6° | 179.7° |
| H031 | C03 | C04 | H041 | 0.6° | 46.9° |
| H031 | C03 | C04 | H042 | 115.8° | 166.8° |
| H032 | C03 | C04 | H041 | 118.1° | 73.3° |
| H032 | C03 | C04 | H042 | 1.8° | 46.6° |
| H101 | C10 | C11 | H111 | 1.2° | 0.0° |
| H111 | C11 | C12 | H121 | 0.7° | 0.0° |
| H121 | C12 | C13 | H131 | 0.3° | 0.0° |
| H131 | C13 | C14 | H141 | 0.5° | 0.1° |
