A1DOL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | BR1 | sing | 1.89Å | 1.91Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.47Å | 1.45Å | |
| C9 | C11 | sing | 1.53Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | H3 | 119.6° | 120.0° |
| C4 | C5 | H4 | 119.8° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| N2 | C13 | C12 | 112.2° | 109.3° |
| C13 | N2 | C7 | 117.1° | 110.9° |
| N2 | C13 | H16 | 108.8° | 109.5° |
| N2 | C13 | H17 | 108.8° | 109.5° |
| C13 | N2 | H18 | 107.6° | 111.0° |
| C13 | C12 | N1 | 111.1° | 109.4° |
| C13 | C12 | H14 | 109.1° | 109.5° |
| C13 | C12 | H15 | 109.1° | 109.5° |
| C12 | C13 | H16 | 108.8° | 109.5° |
| C12 | C13 | H17 | 108.8° | 109.5° |
| C5 | C6 | C7 | 121.5° | 120.0° |
| C5 | C6 | C1 | 117.5° | 119.9° |
| C6 | C5 | H4 | 119.8° | 119.9° |
| N2 | C7 | C6 | 109.3° | 109.5° |
| N2 | C7 | C8 | 108.6° | 109.3° |
| N2 | C7 | H5 | 107.6° | 109.5° |
| C7 | N2 | H18 | 107.5° | 110.9° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C3 | C2 | H1 | 120.2° | 119.9° |
| C2 | C3 | H2 | 120.1° | 120.0° |
| C12 | N1 | C8 | 112.9° | 110.9° |
| C12 | N1 | C9 | 111.0° | 111.0° |
| N1 | C12 | H14 | 109.1° | 109.5° |
| N1 | C12 | H15 | 109.1° | 109.5° |
| C7 | C6 | C1 | 121.0° | 120.0° |
| C6 | C7 | C8 | 116.8° | 109.5° |
| C6 | C7 | H5 | 107.1° | 109.5° |
| C6 | C1 | C2 | 121.8° | 120.0° |
| C6 | C1 | BR1 | 121.7° | 120.0° |
| C7 | C8 | N1 | 111.3° | 109.4° |
| C8 | C7 | H5 | 107.0° | 109.5° |
| C7 | C8 | H6 | 109.0° | 109.4° |
| C7 | C8 | H7 | 109.0° | 109.5° |
| C2 | C1 | BR1 | 116.4° | 120.0° |
| C1 | C2 | H1 | 120.2° | 120.1° |
| C8 | N1 | C9 | 115.5° | 111.0° |
| N1 | C8 | H6 | 109.0° | 109.5° |
| N1 | C8 | H7 | 109.0° | 109.5° |
| N1 | C9 | C11 | 120.4° | 117.5° |
| N1 | C9 | C10 | 116.0° | 117.5° |
| N1 | C9 | H9 | 116.6° | 115.5° |
| C11 | C9 | C10 | 59.9° | 60.0° |
| C9 | C11 | C10 | 60.0° | 60.0° |
| C11 | C9 | H9 | 115.8° | 117.5° |
| C9 | C11 | H12 | 120.0° | 117.5° |
| C9 | C11 | H13 | 120.0° | 117.5° |
| C9 | C10 | C11 | 60.1° | 60.0° |
| C10 | C9 | H9 | 115.8° | 117.5° |
| C9 | C10 | H10 | 120.0° | 117.5° |
| C9 | C10 | H11 | 120.0° | 117.4° |
| C11 | C10 | H10 | 120.0° | 117.5° |
| C11 | C10 | H11 | 120.0° | 117.5° |
| C10 | C11 | H12 | 120.0° | 117.5° |
| C10 | C11 | H13 | 120.0° | 117.5° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 115.6° |
| H12 | C11 | H13 | 109.5° | 115.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H1 | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 179.7° | 179.9° |
| N2 | C13 | C12 | H16 | 120.4° | 119.9° |
| N2 | C13 | C12 | H17 | 120.4° | 120.0° |
| C13 | N2 | C7 | H18 | 121.1° | 123.8° |
| N2 | C13 | C12 | N1 | 27.5° | 58.4° |
| C13 | N2 | C7 | C6 | 106.0° | 179.3° |
| C13 | N2 | C7 | C8 | 22.5° | 59.3° |
| C13 | N2 | C7 | H5 | 138.0° | 60.6° |
| N2 | C13 | C12 | H14 | 147.7° | 178.4° |
| N2 | C13 | C12 | H15 | 92.8° | 61.6° |
| N2 | C13 | H16 | H17 | 118.8° | 120.1° |
| C12 | C13 | N2 | C7 | 57.4° | 59.3° |
| C13 | C12 | N1 | H14 | 120.3° | 120.0° |
| C13 | C12 | N1 | H15 | 120.2° | 120.0° |
| C13 | C12 | N1 | C8 | 30.8° | 59.3° |
| C13 | C12 | N1 | C9 | 162.3° | 176.8° |
| C13 | C12 | H14 | H15 | 119.2° | 120.0° |
| C12 | C13 | H16 | H17 | 118.7° | 120.1° |
| C12 | C13 | N2 | H18 | 63.6° | 176.9° |
| C5 | C6 | C7 | N2 | 42.7° | 24.8° |
| C5 | C6 | C7 | C1 | 179.7° | 179.4° |
| C5 | C6 | C7 | C8 | 81.1° | 95.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.6° |
| C5 | C6 | C1 | BR1 | 178.3° | 179.7° |
| C6 | C5 | C4 | H3 | 179.6° | 179.9° |
| C5 | C6 | C7 | H5 | 159.0° | 144.9° |
| N2 | C7 | C6 | C8 | 123.7° | 119.8° |
| N2 | C7 | C6 | H5 | 116.3° | 120.1° |
| N2 | C7 | C6 | C1 | 137.1° | 155.7° |
| N2 | C7 | C8 | H5 | 115.9° | 120.0° |
| N2 | C7 | C8 | N1 | 36.9° | 58.4° |
| N2 | C7 | C8 | H6 | 157.1° | 178.4° |
| N2 | C7 | C8 | H7 | 83.4° | 61.6° |
| C7 | N2 | C13 | H16 | 63.0° | 60.6° |
| C7 | N2 | C13 | H17 | 177.9° | 179.3° |
| C3 | C2 | C1 | C6 | 0.4° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | BR1 | 178.2° | 180.0° |
| C2 | C3 | C4 | H3 | 179.8° | 179.6° |
| C12 | N1 | C8 | C7 | 66.7° | 59.4° |
| C12 | N1 | C8 | C9 | 129.2° | 123.8° |
| C12 | N1 | C9 | C11 | 128.2° | 66.2° |
| C12 | N1 | C9 | C10 | 162.9° | 2.4° |
| C12 | N1 | C8 | H6 | 173.0° | 179.3° |
| C12 | N1 | C8 | H7 | 53.5° | 60.6° |
| C12 | N1 | C9 | H9 | 20.9° | 148.1° |
| N1 | C12 | H14 | H15 | 119.3° | 120.0° |
| N1 | C12 | C13 | H16 | 93.0° | 61.5° |
| N1 | C12 | C13 | H17 | 147.9° | 178.4° |
| C6 | C7 | C8 | H5 | 120.0° | 120.1° |
| C7 | C6 | C1 | C2 | 179.7° | 180.0° |
| C7 | C6 | C1 | BR1 | 2.0° | 0.3° |
| C6 | C7 | C8 | N1 | 161.0° | 178.4° |
| C7 | C6 | C5 | H4 | 0.3° | 0.2° |
| C6 | C7 | C8 | H6 | 78.7° | 61.7° |
| C6 | C7 | C8 | H7 | 40.7° | 58.3° |
| C6 | C7 | N2 | H18 | 132.9° | 56.9° |
| C1 | C6 | C7 | C8 | 99.2° | 84.5° |
| C6 | C1 | C2 | BR1 | 177.8° | 179.7° |
| C6 | C1 | C2 | H1 | 179.6° | 179.8° |
| C1 | C6 | C5 | H4 | 179.5° | 179.6° |
| C1 | C6 | C7 | H5 | 20.7° | 35.6° |
| C7 | C8 | N1 | H6 | 120.3° | 119.9° |
| C7 | C8 | N1 | H7 | 120.3° | 120.0° |
| C7 | C8 | N1 | C9 | 164.0° | 176.8° |
| C7 | C8 | H6 | H7 | 119.2° | 120.0° |
| C8 | C7 | N2 | H18 | 98.6° | 176.8° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| BR1 | C1 | C2 | H1 | 1.8° | 0.1° |
| C8 | N1 | C9 | C11 | 1.9° | 170.0° |
| C8 | N1 | C9 | C10 | 66.9° | 121.3° |
| N1 | C8 | C7 | H5 | 79.1° | 61.5° |
| N1 | C8 | H6 | H7 | 119.2° | 120.1° |
| C8 | N1 | C9 | H9 | 151.1° | 24.3° |
| C8 | N1 | C12 | H14 | 89.5° | 179.3° |
| C8 | N1 | C12 | H15 | 151.0° | 60.7° |
| N1 | C9 | C11 | C10 | 104.4° | 107.5° |
| N1 | C9 | C11 | H9 | 149.4° | 145.0° |
| N1 | C9 | C10 | H9 | 142.3° | 145.0° |
| C9 | N1 | C8 | H6 | 43.7° | 56.9° |
| C9 | N1 | C8 | H7 | 75.7° | 63.2° |
| N1 | C9 | C10 | H10 | 138.9° | 145.0° |
| N1 | C9 | C10 | H11 | 2.1° | 0.0° |
| N1 | C9 | C11 | H12 | 5.1° | 0.0° |
| N1 | C9 | C11 | H13 | 146.2° | 145.0° |
| C9 | N1 | C12 | H14 | 42.1° | 56.8° |
| C9 | N1 | C12 | H15 | 77.4° | 63.2° |
| C11 | C9 | C10 | H9 | 106.2° | 107.5° |
| C9 | C11 | C10 | H12 | 109.5° | 107.5° |
| C9 | C11 | C10 | H13 | 109.5° | 107.5° |
| C11 | C9 | C10 | H10 | 109.5° | 107.5° |
| C11 | C9 | C10 | H11 | 109.5° | 107.5° |
| C9 | C11 | H12 | H13 | 144.7° | 145.6° |
| C9 | C10 | H10 | H11 | 144.7° | 145.7° |
| C11 | C10 | H10 | H11 | 144.7° | 145.8° |
| C10 | C11 | H12 | H13 | 144.7° | 145.7° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
| H2 | C3 | C4 | H3 | 0.2° | 0.3° |
| H3 | C4 | C5 | H4 | 0.4° | 0.3° |
| H5 | C7 | C8 | H6 | 41.2° | 58.4° |
| H5 | C7 | C8 | H7 | 160.7° | 178.4° |
| H5 | C7 | N2 | H18 | 16.9° | 63.2° |
| H9 | C9 | C10 | H10 | 3.3° | 0.0° |
| H9 | C9 | C10 | H11 | 144.3° | 145.0° |
| H9 | C9 | C11 | H12 | 144.3° | 145.0° |
| H9 | C9 | C11 | H13 | 3.3° | 0.0° |
| H10 | C10 | C11 | H12 | 141.1° | 145.1° |
| H10 | C10 | C11 | H13 | 0.0° | 0.1° |
| H11 | C10 | C11 | H12 | 0.0° | 0.0° |
| H11 | C10 | C11 | H13 | 141.0° | 145.1° |
| H14 | C12 | C13 | H16 | 27.3° | 58.5° |
| H14 | C12 | C13 | H17 | 91.9° | 61.6° |
| H15 | C12 | C13 | H16 | 146.8° | 178.5° |
| H15 | C12 | C13 | H17 | 27.6° | 58.4° |
| H16 | C13 | N2 | H18 | 175.9° | 63.2° |
| H17 | C13 | N2 | H18 | 56.8° | 56.9° |
