A1ITZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.30Å | Aromatic |
| N2 | O1 | sing | 1.21Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.49Å | 1.47Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.29Å | Aromatic |
| C5 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C4 | C1 | sing | 1.54Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C11 | C10 | 124.0° | 120.9° |
| C11 | N3 | C7 | 116.9° | 121.6° |
| N3 | C11 | H11 | 118.0° | 119.6° |
| C11 | C10 | C9 | 118.3° | 119.3° |
| C11 | C10 | H4 | 120.9° | 120.3° |
| C10 | C11 | H11 | 118.0° | 119.5° |
| N3 | C7 | C6 | 116.7° | 119.7° |
| N3 | C7 | C8 | 122.8° | 120.6° |
| C10 | C9 | C8 | 119.3° | 118.5° |
| C9 | C10 | H4 | 120.8° | 120.3° |
| C10 | C9 | H10 | 120.3° | 120.7° |
| C6 | N2 | O1 | 103.7° | 110.1° |
| N2 | C6 | C7 | 126.1° | 126.4° |
| N2 | C6 | N1 | 112.3° | 107.2° |
| N2 | O1 | C5 | 108.0° | 110.1° |
| C6 | C7 | C8 | 120.5° | 119.8° |
| C7 | C6 | N1 | 121.6° | 126.4° |
| C7 | C8 | C9 | 118.6° | 119.1° |
| C7 | C8 | H3 | 120.7° | 120.4° |
| C9 | C8 | H3 | 120.7° | 120.5° |
| C8 | C9 | H10 | 120.4° | 120.8° |
| C6 | N1 | C5 | 106.9° | 105.6° |
| O1 | C5 | N1 | 109.1° | 107.1° |
| O1 | C5 | C3 | 122.0° | 126.5° |
| N1 | C5 | C3 | 128.9° | 126.4° |
| C5 | C3 | C2 | 118.0° | 113.6° |
| C5 | C3 | C4 | 118.0° | 113.6° |
| C5 | C3 | H9 | 111.3° | 112.9° |
| C2 | C3 | C4 | 86.3° | 87.1° |
| C3 | C2 | C1 | 87.2° | 87.1° |
| C3 | C2 | H7 | 114.7° | 113.6° |
| C3 | C2 | H8 | 114.7° | 113.6° |
| C2 | C3 | H9 | 110.5° | 113.6° |
| C3 | C4 | C1 | 87.2° | 87.1° |
| C3 | C4 | H1 | 114.7° | 113.6° |
| C3 | C4 | H2 | 114.7° | 113.7° |
| C4 | C3 | H9 | 110.5° | 113.7° |
| C2 | C1 | C4 | 87.2° | 87.1° |
| C2 | C1 | H5 | 114.7° | 113.6° |
| C2 | C1 | H6 | 114.7° | 113.7° |
| C1 | C2 | H7 | 114.7° | 113.6° |
| C1 | C2 | H8 | 114.7° | 113.7° |
| C1 | C4 | H1 | 114.7° | 113.6° |
| C1 | C4 | H2 | 114.7° | 113.6° |
| C4 | C1 | H5 | 114.7° | 113.6° |
| C4 | C1 | H6 | 114.7° | 113.6° |
| H1 | C4 | H2 | 109.5° | 112.9° |
| H5 | C1 | H6 | 109.4° | 112.8° |
| H7 | C2 | H8 | 109.4° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C11 | C10 | H11 | 180.0° | 179.9° |
| N3 | C11 | C10 | C9 | 0.7° | 0.0° |
| C11 | N3 | C7 | C6 | 178.9° | 180.0° |
| C11 | N3 | C7 | C8 | 1.2° | 0.1° |
| N3 | C11 | C10 | H4 | 179.3° | 180.0° |
| C10 | C11 | N3 | C7 | 1.0° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C11 | C10 | C9 | H10 | 179.4° | 180.0° |
| N3 | C7 | C6 | N2 | 5.3° | 180.0° |
| N3 | C7 | C6 | C8 | 179.9° | 179.9° |
| N3 | C7 | C8 | C9 | 1.2° | 0.1° |
| N3 | C7 | C6 | N1 | 176.7° | 0.1° |
| N3 | C7 | C8 | H3 | 178.9° | 180.0° |
| C7 | N3 | C11 | H11 | 179.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.1° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 179.2° | 180.0° |
| C9 | C10 | C11 | H11 | 179.3° | 180.0° |
| N2 | C6 | C7 | N1 | 178.0° | 179.9° |
| N2 | C6 | C7 | C8 | 174.9° | 0.1° |
| C6 | N2 | O1 | C5 | 1.1° | 0.0° |
| N2 | C6 | N1 | C5 | 1.1° | 0.1° |
| O1 | N2 | C6 | C7 | 179.5° | 180.0° |
| O1 | N2 | C6 | N1 | 1.3° | 0.1° |
| N2 | O1 | C5 | N1 | 0.6° | 0.0° |
| N2 | O1 | C5 | C3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.0° | 180.0° |
| C7 | C6 | N1 | C5 | 179.3° | 180.0° |
| C6 | C7 | C8 | H3 | 1.0° | 0.1° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | N1 | 3.2° | 180.0° |
| C7 | C8 | C9 | H10 | 179.2° | 180.0° |
| C8 | C9 | C10 | H4 | 179.4° | 179.9° |
| C6 | N1 | C5 | O1 | 0.2° | 0.1° |
| C6 | N1 | C5 | C3 | 179.1° | 180.0° |
| O1 | C5 | N1 | C3 | 179.4° | 180.0° |
| O1 | C5 | C3 | C2 | 156.6° | 60.0° |
| O1 | C5 | C3 | C4 | 101.8° | 37.5° |
| O1 | C5 | C3 | H9 | 27.4° | 168.8° |
| N1 | C5 | C3 | C2 | 24.1° | 120.1° |
| N1 | C5 | C3 | C4 | 77.5° | 142.5° |
| N1 | C5 | C3 | H9 | 153.4° | 11.1° |
| C5 | C3 | C2 | C4 | 119.9° | 114.5° |
| C5 | C3 | C2 | H9 | 129.6° | 130.9° |
| C5 | C3 | C4 | H9 | 129.5° | 130.9° |
| C5 | C3 | C2 | C1 | 145.6° | 139.9° |
| C5 | C3 | C4 | C1 | 145.7° | 139.9° |
| C5 | C3 | C4 | H1 | 29.7° | 105.5° |
| C5 | C3 | C4 | H2 | 98.3° | 25.4° |
| C5 | C3 | C2 | H7 | 98.4° | 25.4° |
| C5 | C3 | C2 | H8 | 29.6° | 105.4° |
| C2 | C3 | C4 | H9 | 110.5° | 114.5° |
| C3 | C2 | C1 | H7 | 116.0° | 114.5° |
| C3 | C2 | C1 | H8 | 116.0° | 114.6° |
| C2 | C3 | C4 | C1 | 25.7° | 25.4° |
| C2 | C3 | C4 | H1 | 90.3° | 140.0° |
| C2 | C3 | C4 | H2 | 141.7° | 89.1° |
| C3 | C2 | C1 | H5 | 90.1° | 140.0° |
| C3 | C2 | C1 | H6 | 141.9° | 89.1° |
| C3 | C2 | H7 | H8 | 130.6° | 131.2° |
| C3 | C4 | C1 | H1 | 116.0° | 114.5° |
| C3 | C4 | C1 | H2 | 116.0° | 114.6° |
| C3 | C4 | H1 | H2 | 130.6° | 131.3° |
| C3 | C4 | C1 | H5 | 90.1° | 140.0° |
| C3 | C4 | C1 | H6 | 141.9° | 89.2° |
| C4 | C3 | C2 | H7 | 141.7° | 89.1° |
| C4 | C3 | C2 | H8 | 90.3° | 140.0° |
| C2 | C1 | C4 | H5 | 116.0° | 114.6° |
| C2 | C1 | C4 | H6 | 116.0° | 114.6° |
| C2 | C1 | C4 | H1 | 90.1° | 140.0° |
| C2 | C1 | C4 | H2 | 141.9° | 89.2° |
| C2 | C1 | H5 | H6 | 130.6° | 131.3° |
| C1 | C2 | H7 | H8 | 130.6° | 131.3° |
| C1 | C2 | C3 | H9 | 84.8° | 89.2° |
| C1 | C4 | H1 | H2 | 130.6° | 131.2° |
| C4 | C1 | H5 | H6 | 130.6° | 131.2° |
| C4 | C1 | C2 | H7 | 141.9° | 89.1° |
| C4 | C1 | C2 | H8 | 90.1° | 140.0° |
| C1 | C4 | C3 | H9 | 84.8° | 89.1° |
| H1 | C4 | C1 | H5 | 153.9° | 105.5° |
| H1 | C4 | C1 | H6 | 25.9° | 25.3° |
| H1 | C4 | C3 | H9 | 159.2° | 25.4° |
| H2 | C4 | C1 | H5 | 25.9° | 25.4° |
| H2 | C4 | C1 | H6 | 102.1° | 156.2° |
| H2 | C4 | C3 | H9 | 31.2° | 156.3° |
| H3 | C8 | C9 | H10 | 0.8° | 0.1° |
| H4 | C10 | C9 | H10 | 0.6° | 0.0° |
| H4 | C10 | C11 | H11 | 0.7° | 0.0° |
| H5 | C1 | C2 | H7 | 25.9° | 25.4° |
| H5 | C1 | C2 | H8 | 153.9° | 105.4° |
| H6 | C1 | C2 | H7 | 102.1° | 156.3° |
| H6 | C1 | C2 | H8 | 25.9° | 25.5° |
| H7 | C2 | C3 | H9 | 31.2° | 156.3° |
| H8 | C2 | C3 | H9 | 159.2° | 25.4° |
