A1IOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C4 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | N12 | doub | 1.31Å | 1.34Å | Aromatic |
| N12 | N13 | sing | 1.29Å | 1.33Å | Aromatic |
| N13 | N14 | doub | 1.29Å | 1.30Å | Aromatic |
| N14 | N15 | sing | 1.29Å | 1.36Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N15 | C11 | sing | 1.35Å | 1.29Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 123.3° | 120.0° |
| O1 | C2 | C10 | 122.1° | 120.0° |
| C2 | N3 | C4 | 129.6° | 120.0° |
| N3 | C2 | C10 | 114.5° | 120.0° |
| C2 | N3 | H3 | 115.2° | 120.0° |
| N3 | C4 | C5 | 123.4° | 120.1° |
| N3 | C4 | C9 | 117.3° | 120.1° |
| C4 | N3 | H3 | 115.2° | 120.0° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C5 | C4 | C9 | 119.3° | 119.8° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.1° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C7 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | H7 | 120.1° | 119.9° |
| C7 | C8 | C9 | 120.9° | 120.1° |
| C7 | C8 | H8 | 119.6° | 119.9° |
| C8 | C7 | H7 | 120.1° | 120.0° |
| C8 | C9 | C4 | 119.7° | 120.0° |
| C9 | C8 | H8 | 119.6° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C2 | C10 | C11 | 107.5° | 109.5° |
| C2 | C10 | H10B | 110.0° | 109.5° |
| C2 | C10 | H10A | 110.0° | 109.5° |
| C10 | C11 | N12 | 126.4° | 126.6° |
| C10 | C11 | N15 | 125.4° | 126.7° |
| C11 | C10 | H10B | 110.0° | 109.4° |
| C11 | C10 | H10A | 110.0° | 109.5° |
| C11 | N12 | N13 | 106.4° | 107.9° |
| N12 | C11 | N15 | 108.2° | 106.7° |
| N12 | N13 | N14 | 110.2° | 109.4° |
| N13 | N14 | N15 | 106.2° | 108.8° |
| N14 | N15 | C11 | 109.0° | 107.1° |
| N14 | N15 | H15 | 125.5° | 126.4° |
| C4 | C9 | H9 | 120.1° | 120.1° |
| C11 | N15 | H15 | 125.5° | 126.4° |
| H10B | C10 | H10A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C10 | 177.1° | 179.7° |
| O1 | C2 | N3 | C4 | 5.1° | 4.9° |
| O1 | C2 | C10 | C11 | 77.1° | 0.3° |
| O1 | C2 | C10 | H10B | 42.6° | 120.3° |
| O1 | C2 | C10 | H10A | 163.1° | 119.7° |
| O1 | C2 | N3 | H3 | 174.9° | 175.0° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 13.5° | 35.1° |
| N3 | C2 | C10 | C11 | 100.0° | 180.0° |
| C2 | N3 | C4 | C9 | 165.1° | 144.7° |
| N3 | C2 | C10 | H10B | 140.2° | 60.0° |
| N3 | C2 | C10 | H10A | 19.7° | 60.0° |
| N3 | C4 | C5 | C9 | 178.6° | 179.8° |
| N3 | C4 | C5 | C6 | 178.6° | 179.9° |
| N3 | C4 | C9 | C8 | 178.8° | 179.8° |
| C4 | N3 | C2 | C10 | 177.8° | 175.4° |
| N3 | C4 | C5 | H5 | 1.4° | 0.1° |
| N3 | C4 | C9 | H9 | 1.1° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | C9 | C8 | 0.1° | 0.5° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | N3 | H3 | 166.5° | 144.8° |
| C5 | C4 | C9 | H9 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | C4 | C9 | 0.0° | 0.2° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.6° | 0.2° |
| C7 | C6 | C5 | H5 | 179.9° | 179.9° |
| C6 | C7 | C8 | H8 | 179.4° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.5° |
| C7 | C8 | C9 | C4 | 0.4° | 0.5° |
| C8 | C7 | C6 | H6 | 179.6° | 180.0° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C8 | C9 | C4 | H9 | 180.0° | 179.5° |
| C9 | C8 | C7 | H7 | 179.4° | 179.7° |
| C2 | C10 | C11 | H10B | 119.7° | 119.9° |
| C2 | C10 | C11 | H10A | 119.7° | 120.0° |
| C2 | C10 | C11 | N12 | 55.2° | 55.0° |
| C2 | C10 | C11 | N15 | 123.8° | 124.7° |
| C2 | C10 | H10B | H10A | 120.9° | 120.0° |
| C10 | C2 | N3 | H3 | 2.2° | 4.7° |
| C10 | C11 | N12 | N15 | 179.1° | 179.7° |
| C10 | C11 | N12 | N13 | 178.7° | 180.0° |
| C10 | C11 | N15 | N14 | 178.7° | 179.8° |
| C11 | C10 | H10B | H10A | 120.9° | 120.0° |
| C10 | C11 | N15 | H15 | 1.3° | 0.3° |
| C11 | N12 | N13 | N14 | 0.2° | 0.0° |
| N12 | C11 | N15 | N14 | 0.5° | 0.4° |
| N12 | C11 | C10 | H10B | 174.9° | 174.9° |
| N12 | C11 | C10 | H10A | 64.5° | 65.0° |
| N12 | C11 | N15 | H15 | 179.5° | 180.0° |
| N12 | N13 | N14 | N15 | 0.1° | 0.3° |
| N13 | N12 | C11 | N15 | 0.4° | 0.2° |
| N13 | N14 | N15 | C11 | 0.4° | 0.5° |
| N13 | N14 | N15 | H15 | 179.6° | 180.0° |
| N14 | N15 | C11 | H15 | 180.0° | 179.6° |
| C9 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C9 | C8 | H8 | 179.6° | 180.0° |
| C9 | C4 | N3 | H3 | 14.9° | 35.4° |
| N15 | C11 | C10 | H10B | 4.1° | 4.7° |
| N15 | C11 | C10 | H10A | 116.5° | 115.3° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| H8 | C8 | C7 | H7 | 0.6° | 0.2° |
| H8 | C8 | C9 | H9 | 0.4° | 0.5° |
