A1I9Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C08 | sing | 1.76Å | 1.74Å | Aromatic |
| S01 | C12 | sing | 1.76Å | 1.73Å | Aromatic |
| S02 | C09 | sing | 1.77Å | 1.82Å | |
| S02 | C13 | sing | 1.77Å | 1.82Å | |
| S03 | C13 | doub | 1.71Å | 1.62Å | |
| N04 | C07 | sing | 1.46Å | 1.59Å | |
| N04 | C09 | sing | 1.39Å | 1.44Å | |
| N05 | N06 | sing | 1.38Å | 1.49Å | |
| N05 | C09 | doub | 1.30Å | 1.32Å | |
| N06 | C13 | sing | 1.35Å | 1.30Å | |
| C07 | C08 | sing | 1.51Å | 1.56Å | |
| C08 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.50Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | 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 | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | S01 | C12 | 94.5° | 91.0° |
| S01 | C08 | C07 | 110.2° | 125.2° |
| S01 | C08 | C10 | 109.0° | 109.6° |
| S01 | C12 | C11 | 110.6° | 109.6° |
| S01 | C12 | H121 | 124.7° | 125.2° |
| C09 | S02 | C13 | 94.4° | 94.4° |
| S02 | C09 | N04 | 114.7° | 127.1° |
| S02 | C09 | N05 | 106.1° | 105.7° |
| S02 | C13 | S03 | 113.7° | 127.7° |
| S02 | C13 | N06 | 105.6° | 104.6° |
| S03 | C13 | N06 | 140.7° | 127.7° |
| C07 | N04 | C09 | 130.0° | 120.0° |
| N04 | C07 | C08 | 116.0° | 109.5° |
| N04 | C07 | H072 | 107.8° | 109.5° |
| N04 | C07 | H071 | 107.8° | 109.5° |
| C07 | N04 | H041 | 115.0° | 120.0° |
| N04 | C09 | N05 | 139.2° | 127.1° |
| C09 | N04 | H041 | 115.0° | 120.0° |
| N06 | N05 | C09 | 115.7° | 118.5° |
| N05 | N06 | C13 | 118.3° | 116.8° |
| N05 | N06 | H061 | 120.9° | 121.6° |
| C13 | N06 | H061 | 120.9° | 121.6° |
| C07 | C08 | C10 | 140.8° | 125.2° |
| C08 | C07 | H072 | 107.8° | 109.5° |
| C08 | C07 | H071 | 107.8° | 109.4° |
| C08 | C10 | C11 | 113.3° | 114.9° |
| C08 | C10 | H101 | 123.4° | 122.5° |
| C10 | C11 | C12 | 112.6° | 114.9° |
| C11 | C10 | H101 | 123.3° | 122.6° |
| C10 | C11 | H111 | 123.7° | 122.5° |
| C12 | C11 | H111 | 123.7° | 122.5° |
| C11 | C12 | H121 | 124.7° | 125.2° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C08 | C07 | N04 | 20.8° | 90.3° |
| S01 | C08 | C07 | C10 | 179.5° | 179.8° |
| S01 | C08 | C10 | C11 | 0.5° | 0.2° |
| C08 | S01 | C12 | C11 | 0.4° | 0.3° |
| S01 | C08 | C07 | H072 | 100.1° | 29.7° |
| S01 | C08 | C07 | H071 | 141.7° | 149.7° |
| S01 | C08 | C10 | H101 | 179.5° | 179.8° |
| C08 | S01 | C12 | H121 | 179.5° | 179.9° |
| C12 | S01 | C08 | C07 | 179.1° | 179.9° |
| C12 | S01 | C08 | C10 | 0.5° | 0.3° |
| S01 | C12 | C11 | C10 | 0.2° | 0.2° |
| S01 | C12 | C11 | H121 | 180.0° | 179.9° |
| S01 | C12 | C11 | H111 | 179.7° | 179.8° |
| C09 | S02 | C13 | S03 | 179.9° | 180.0° |
| S02 | C09 | N04 | C07 | 14.3° | 0.3° |
| S02 | C09 | N04 | N05 | 180.0° | 179.7° |
| S02 | C09 | N05 | N06 | 0.1° | 0.2° |
| C09 | S02 | C13 | N06 | 0.1° | 0.3° |
| S02 | C09 | N04 | H041 | 165.7° | 179.7° |
| S02 | C13 | S03 | N06 | 180.0° | 179.7° |
| C13 | S02 | C09 | N04 | 180.0° | 179.9° |
| S02 | C13 | N06 | N05 | 0.1° | 0.3° |
| C13 | S02 | C09 | N05 | 0.0° | 0.3° |
| S02 | C13 | N06 | H061 | 179.9° | 179.8° |
| S03 | C13 | N06 | N05 | 179.9° | 180.0° |
| S03 | C13 | N06 | H061 | 0.1° | 0.0° |
| C07 | N04 | C09 | H041 | 180.0° | 180.0° |
| C07 | N04 | C09 | N05 | 165.7° | 180.0° |
| N04 | C07 | C08 | H072 | 120.9° | 120.0° |
| N04 | C07 | C08 | H071 | 120.9° | 120.0° |
| N04 | C07 | C08 | C10 | 158.7° | 89.9° |
| N04 | C07 | H072 | H071 | 117.1° | 120.0° |
| N04 | C09 | N05 | N06 | 180.0° | 180.0° |
| C09 | N04 | C07 | C08 | 90.1° | 180.0° |
| C09 | N04 | C07 | H072 | 30.8° | 60.0° |
| C09 | N04 | C07 | H071 | 149.0° | 60.0° |
| N05 | N06 | C13 | H061 | 180.0° | 180.0° |
| C09 | N05 | N06 | C13 | 0.1° | 0.0° |
| N05 | C09 | N04 | H041 | 14.3° | 0.0° |
| C09 | N05 | N06 | H061 | 179.9° | 180.0° |
| C07 | C08 | C10 | C11 | 179.0° | 180.0° |
| C08 | C07 | H072 | H071 | 117.1° | 120.0° |
| C07 | C08 | C10 | H101 | 1.0° | 0.0° |
| C08 | C07 | N04 | H041 | 89.9° | 0.1° |
| C08 | C10 | C11 | H101 | 180.0° | 180.0° |
| C08 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C08 | C07 | H072 | 80.4° | 150.0° |
| C10 | C08 | C07 | H071 | 37.7° | 30.0° |
| C08 | C10 | C11 | H111 | 179.9° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.7° | 179.9° |
| C12 | C11 | C10 | H101 | 179.8° | 180.0° |
| H072 | C07 | N04 | H041 | 149.2° | 119.9° |
| H071 | C07 | N04 | H041 | 31.0° | 120.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.0° |
| H111 | C11 | C12 | H121 | 0.3° | 0.1° |
