A1DOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.43Å | |
| N1 | C1 | sing | 1.35Å | 1.36Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.74Å | |
| C1 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C12 | C9 | sing | 1.54Å | 1.58Å | |
| C9 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | N5 | sing | 1.29Å | 1.37Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.37Å | Aromatic |
| N5 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 121.9° | 120.1° |
| C4 | C3 | C2 | 120.2° | 119.9° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C3 | C4 | H3 | 119.1° | 119.9° |
| C4 | C5 | C6 | 118.0° | 120.1° |
| C5 | C4 | H3 | 119.1° | 120.0° |
| C4 | C5 | H4 | 121.0° | 120.0° |
| C3 | C2 | N1 | 110.8° | 120.0° |
| C3 | C2 | C7 | 118.5° | 119.9° |
| C2 | C3 | H2 | 119.9° | 120.1° |
| C5 | C6 | C7 | 122.2° | 120.0° |
| C5 | C6 | CL1 | 116.8° | 120.0° |
| C6 | C5 | H4 | 121.0° | 119.9° |
| C2 | N1 | C1 | 137.9° | 120.0° |
| N1 | C2 | C7 | 130.4° | 120.0° |
| C2 | N1 | H1 | 111.1° | 119.9° |
| N1 | C1 | O1 | 119.1° | 120.0° |
| N1 | C1 | N2 | 121.4° | 120.0° |
| C1 | N1 | H1 | 111.1° | 120.0° |
| C2 | C7 | C6 | 119.1° | 119.9° |
| C2 | C7 | H5 | 120.5° | 120.1° |
| O1 | C1 | N2 | 119.0° | 120.0° |
| C7 | C6 | CL1 | 120.9° | 120.0° |
| C6 | C7 | H5 | 120.5° | 120.0° |
| C1 | N2 | C8 | 128.1° | 136.1° |
| C1 | N2 | C12 | 131.1° | 136.1° |
| C8 | N2 | C12 | 100.7° | 87.8° |
| N2 | C8 | C9 | 83.9° | 88.0° |
| N2 | C8 | H6 | 115.4° | 113.4° |
| N2 | C8 | H7 | 115.4° | 113.5° |
| N2 | C12 | C9 | 83.8° | 87.9° |
| N2 | C12 | H11 | 115.5° | 113.5° |
| N2 | C12 | H12 | 115.4° | 113.4° |
| C8 | C9 | C12 | 91.5° | 83.2° |
| C8 | C9 | N3 | 114.1° | 114.2° |
| C9 | C8 | H6 | 115.4° | 113.5° |
| C9 | C8 | H7 | 115.4° | 113.5° |
| C8 | C9 | H8 | 111.5° | 114.2° |
| C12 | C9 | N3 | 113.4° | 114.4° |
| C12 | C9 | H8 | 111.4° | 114.3° |
| C9 | C12 | H11 | 115.5° | 113.5° |
| C9 | C12 | H12 | 115.5° | 113.5° |
| C9 | N3 | N5 | 126.1° | 124.6° |
| C9 | N3 | N4 | 125.1° | 124.6° |
| N3 | C9 | H8 | 113.1° | 113.3° |
| N5 | N3 | N4 | 108.8° | 110.8° |
| N3 | N5 | C11 | 107.1° | 108.7° |
| N3 | N4 | C10 | 107.1° | 108.7° |
| N5 | C11 | C10 | 108.4° | 105.9° |
| N5 | C11 | H10 | 125.8° | 127.1° |
| N4 | C10 | C11 | 108.5° | 105.9° |
| N4 | C10 | H9 | 125.7° | 127.1° |
| C11 | C10 | H9 | 125.7° | 127.1° |
| C10 | C11 | H10 | 125.8° | 127.0° |
| H6 | C8 | H7 | 109.5° | 112.7° |
| H11 | C12 | H12 | 109.4° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | C3 | C2 | N1 | 178.2° | 180.0° |
| C4 | C3 | C2 | C7 | 4.5° | 0.3° |
| C3 | C4 | C5 | H4 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.8° | 0.3° |
| C4 | C5 | C6 | CL1 | 179.1° | 180.0° |
| C5 | C4 | C3 | H2 | 177.6° | 180.0° |
| C3 | C2 | N1 | C7 | 172.7° | 179.7° |
| C3 | C2 | N1 | C1 | 125.4° | 144.6° |
| C3 | C2 | C7 | C6 | 3.5° | 0.5° |
| C3 | C2 | N1 | H1 | 54.6° | 35.4° |
| C2 | C3 | C4 | H3 | 177.6° | 180.0° |
| C3 | C2 | C7 | H5 | 176.5° | 179.7° |
| C5 | C6 | C7 | C2 | 0.4° | 0.6° |
| C5 | C6 | C7 | CL1 | 179.1° | 179.7° |
| C6 | C5 | C4 | H3 | 179.2° | 180.0° |
| C5 | C6 | C7 | H5 | 179.6° | 179.7° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | O1 | 159.5° | 4.7° |
| N1 | C2 | C7 | C6 | 175.7° | 179.7° |
| C2 | N1 | C1 | N2 | 28.8° | 175.7° |
| N1 | C2 | C3 | H2 | 1.8° | 0.0° |
| N1 | C2 | C7 | H5 | 4.3° | 0.0° |
| C1 | N1 | C2 | C7 | 61.9° | 35.1° |
| N1 | C1 | O1 | N2 | 171.9° | 179.7° |
| N1 | C1 | N2 | C8 | 154.5° | 179.7° |
| N1 | C1 | N2 | C12 | 26.9° | 0.7° |
| C2 | C7 | C6 | H5 | 180.0° | 179.8° |
| C2 | C7 | C6 | CL1 | 178.8° | 179.7° |
| C7 | C2 | N1 | H1 | 118.1° | 144.9° |
| C7 | C2 | C3 | H2 | 175.5° | 179.7° |
| O1 | C1 | N2 | C8 | 17.3° | 0.0° |
| O1 | C1 | N2 | C12 | 161.4° | 179.6° |
| O1 | C1 | N1 | H1 | 20.5° | 175.4° |
| C7 | C6 | C5 | H4 | 178.2° | 179.8° |
| CL1 | C6 | C5 | H4 | 0.9° | 0.1° |
| CL1 | C6 | C7 | H5 | 1.2° | 0.0° |
| C1 | N2 | C8 | C12 | 179.0° | 179.7° |
| C1 | N2 | C8 | C9 | 176.1° | 152.9° |
| C1 | N2 | C12 | C9 | 176.0° | 153.0° |
| N2 | C1 | N1 | H1 | 151.2° | 4.3° |
| C1 | N2 | C8 | H6 | 60.8° | 38.1° |
| C1 | N2 | C8 | H7 | 68.7° | 92.2° |
| C1 | N2 | C12 | H11 | 68.7° | 92.2° |
| C1 | N2 | C12 | H12 | 60.7° | 38.2° |
| N2 | C8 | C9 | H6 | 115.3° | 114.8° |
| N2 | C8 | C9 | H7 | 115.3° | 114.8° |
| C8 | N2 | C12 | C9 | 2.9° | 27.3° |
| N2 | C8 | C9 | N3 | 113.9° | 87.5° |
| N2 | C8 | H6 | H7 | 132.3° | 130.7° |
| N2 | C8 | C9 | H8 | 116.4° | 139.9° |
| C8 | N2 | C12 | H11 | 112.4° | 87.5° |
| C8 | N2 | C12 | H12 | 118.2° | 142.1° |
| N2 | C12 | C9 | H11 | 115.3° | 114.8° |
| N2 | C12 | C9 | H12 | 115.3° | 114.7° |
| N2 | C12 | C9 | N3 | 114.5° | 87.3° |
| C12 | N2 | C8 | H6 | 118.2° | 142.2° |
| C12 | N2 | C8 | H7 | 112.4° | 87.5° |
| N2 | C12 | C9 | H8 | 116.5° | 139.8° |
| N2 | C12 | H11 | H12 | 132.3° | 130.7° |
| C8 | C9 | C12 | N3 | 117.2° | 113.5° |
| C8 | C9 | C12 | H8 | 113.9° | 113.5° |
| C8 | C9 | N3 | H8 | 128.9° | 133.0° |
| C8 | C9 | N3 | N5 | 110.6° | 120.0° |
| C8 | C9 | N3 | N4 | 70.2° | 59.7° |
| C9 | C8 | H6 | H7 | 132.3° | 130.8° |
| C8 | C9 | C12 | H11 | 112.7° | 88.5° |
| C8 | C9 | C12 | H12 | 117.9° | 140.9° |
| C12 | C9 | N3 | H8 | 128.1° | 133.4° |
| C12 | C9 | N3 | N5 | 7.6° | 146.4° |
| C12 | C9 | N3 | N4 | 173.2° | 33.8° |
| C12 | C9 | C8 | H6 | 117.9° | 141.0° |
| C12 | C9 | C8 | H7 | 112.6° | 88.6° |
| C9 | C12 | H11 | H12 | 132.3° | 130.9° |
| C9 | N3 | N5 | N4 | 179.3° | 179.7° |
| C9 | N3 | N5 | C11 | 179.6° | 179.8° |
| C9 | N3 | N4 | C10 | 179.6° | 180.0° |
| N3 | C9 | C8 | H6 | 1.4° | 27.3° |
| N3 | C9 | C8 | H7 | 130.8° | 157.7° |
| N3 | C9 | C12 | H11 | 130.2° | 157.9° |
| N3 | C9 | C12 | H12 | 0.7° | 27.4° |
| N5 | N3 | N4 | C10 | 0.3° | 0.2° |
| N3 | N5 | C11 | C10 | 0.3° | 0.5° |
| N5 | N3 | C9 | H8 | 120.5° | 13.0° |
| N3 | N5 | C11 | H10 | 179.7° | 179.8° |
| N4 | N3 | N5 | C11 | 0.4° | 0.5° |
| N3 | N4 | C10 | C11 | 0.1° | 0.0° |
| N4 | N3 | C9 | H8 | 58.7° | 167.3° |
| N3 | N4 | C10 | H9 | 179.9° | 180.0° |
| N5 | C11 | C10 | N4 | 0.1° | 0.3° |
| N5 | C11 | C10 | H10 | 180.0° | 179.7° |
| N5 | C11 | C10 | H9 | 179.9° | 179.8° |
| N4 | C10 | C11 | H9 | 180.0° | 179.9° |
| N4 | C10 | C11 | H10 | 179.8° | 180.0° |
| H2 | C3 | C4 | H3 | 2.4° | 0.0° |
| H3 | C4 | C5 | H4 | 0.8° | 0.0° |
| H6 | C8 | C9 | H8 | 128.3° | 105.4° |
| H7 | C8 | C9 | H8 | 1.1° | 25.1° |
| H8 | C9 | C12 | H11 | 1.2° | 25.0° |
| H8 | C9 | C12 | H12 | 128.2° | 105.6° |
| H9 | C10 | C11 | H10 | 0.2° | 0.1° |
