A1EE8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.48Å | 1.47Å | |
| N1 | C2 | sing | 1.44Å | 1.47Å | |
| C6 | C5 | sing | 1.46Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.51Å | |
| C5 | N2 | sing | 1.48Å | 1.46Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| N2 | C4 | sing | 1.44Å | 1.46Å | |
| N2 | C7 | sing | 1.40Å | 1.37Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | O1 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C6 | 111.0° | 111.0° |
| C1 | N1 | C2 | 110.9° | 111.0° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| N1 | C1 | H14 | 109.5° | 109.5° |
| C6 | N1 | C2 | 114.6° | 109.9° |
| N1 | C6 | C5 | 114.3° | 112.2° |
| N1 | C6 | H6 | 108.2° | 109.0° |
| N1 | C6 | H7 | 108.2° | 109.0° |
| N1 | C2 | C3 | 113.9° | 112.6° |
| N1 | C2 | H16 | 108.4° | 108.9° |
| N1 | C2 | H17 | 108.3° | 108.8° |
| C6 | C5 | N2 | 115.4° | 112.1° |
| C6 | C5 | H4 | 108.0° | 109.0° |
| C6 | C5 | H5 | 108.0° | 108.9° |
| C5 | C6 | H6 | 108.2° | 108.9° |
| C5 | C6 | H7 | 108.2° | 108.9° |
| C2 | C3 | C4 | 112.6° | 111.7° |
| C3 | C2 | H16 | 108.3° | 108.9° |
| C3 | C2 | H17 | 108.4° | 108.9° |
| C2 | C3 | H18 | 108.7° | 109.0° |
| C2 | C3 | H19 | 108.7° | 109.0° |
| C5 | N2 | C4 | 117.9° | 109.9° |
| C5 | N2 | C7 | 121.9° | 111.0° |
| N2 | C5 | H4 | 108.0° | 108.9° |
| N2 | C5 | H5 | 107.9° | 108.9° |
| C3 | C4 | N2 | 115.7° | 112.6° |
| C3 | C4 | H2 | 107.9° | 108.9° |
| C3 | C4 | H3 | 107.9° | 108.8° |
| C4 | C3 | H18 | 108.7° | 109.0° |
| C4 | C3 | H19 | 108.7° | 109.1° |
| C4 | N2 | C7 | 119.9° | 111.0° |
| N2 | C4 | H2 | 107.9° | 108.9° |
| N2 | C4 | H3 | 107.9° | 108.7° |
| N2 | C7 | C8 | 119.7° | 120.1° |
| N2 | C7 | C12 | 120.2° | 120.0° |
| C8 | C7 | C12 | 120.1° | 119.9° |
| C7 | C8 | C9 | 120.4° | 119.9° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C7 | C12 | C13 | 123.0° | 120.0° |
| C7 | C12 | C11 | 117.8° | 119.9° |
| C12 | C13 | O1 | 111.8° | 109.5° |
| C13 | C12 | C11 | 119.2° | 120.0° |
| C12 | C13 | H10 | 108.9° | 109.5° |
| C12 | C13 | H11 | 108.9° | 109.5° |
| O1 | C13 | H10 | 108.9° | 109.4° |
| O1 | C13 | H11 | 108.9° | 109.5° |
| C13 | O1 | H21 | 109.5° | 114.0° |
| C8 | C9 | C10 | 120.0° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H20 | 120.0° | 120.0° |
| C12 | C11 | C10 | 121.7° | 120.1° |
| C12 | C11 | H15 | 119.2° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.1° |
| C9 | C10 | H9 | 120.0° | 119.9° |
| C10 | C9 | H20 | 120.0° | 119.9° |
| C11 | C10 | H9 | 120.0° | 120.0° |
| C10 | C11 | H15 | 119.2° | 119.9° |
| H2 | C4 | H3 | 109.4° | 108.9° |
| H4 | C5 | H5 | 109.5° | 108.9° |
| H6 | C6 | H7 | 109.5° | 108.8° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.4° | 109.5° |
| H16 | C2 | H17 | 109.5° | 108.7° |
| H18 | C3 | H19 | 109.4° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C6 | C2 | 126.6° | 123.2° |
| C1 | N1 | C6 | C5 | 48.8° | 156.4° |
| C1 | N1 | C2 | C3 | 67.9° | 142.5° |
| C1 | N1 | C6 | H6 | 72.0° | 82.9° |
| C1 | N1 | C6 | H7 | 169.4° | 35.8° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H14 | 120.0° | 120.0° |
| N1 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | N1 | C2 | H16 | 171.4° | 21.6° |
| C1 | N1 | C2 | H17 | 52.7° | 96.7° |
| N1 | C6 | C5 | H6 | 120.7° | 120.7° |
| N1 | C6 | C5 | H7 | 120.7° | 120.7° |
| C6 | N1 | C2 | C3 | 58.7° | 94.3° |
| N1 | C6 | C5 | N2 | 83.5° | 60.7° |
| N1 | C6 | C5 | H4 | 37.4° | 178.7° |
| N1 | C6 | C5 | H5 | 155.7° | 60.0° |
| N1 | C6 | H6 | H7 | 117.8° | 118.7° |
| C6 | N1 | C1 | H12 | 180.0° | 63.9° |
| C6 | N1 | C1 | H13 | 60.0° | 176.0° |
| C6 | N1 | C1 | H14 | 60.0° | 56.0° |
| C6 | N1 | C2 | H16 | 62.0° | 144.8° |
| C6 | N1 | C2 | H17 | 179.3° | 26.5° |
| C2 | N1 | C6 | C5 | 77.8° | 80.4° |
| N1 | C2 | C3 | H16 | 120.7° | 120.8° |
| N1 | C2 | C3 | H17 | 120.6° | 120.8° |
| N1 | C2 | C3 | C4 | 70.1° | 41.1° |
| C2 | N1 | C6 | H6 | 161.5° | 40.3° |
| C2 | N1 | C6 | H7 | 42.9° | 158.9° |
| C2 | N1 | C1 | H12 | 51.4° | 58.6° |
| C2 | N1 | C1 | H13 | 171.4° | 61.4° |
| C2 | N1 | C1 | H14 | 68.6° | 178.6° |
| N1 | C2 | H16 | H17 | 118.0° | 118.4° |
| N1 | C2 | C3 | H18 | 169.4° | 161.6° |
| N1 | C2 | C3 | H19 | 50.4° | 79.6° |
| C6 | C5 | N2 | H4 | 120.9° | 120.7° |
| C6 | C5 | N2 | H5 | 120.9° | 120.6° |
| C6 | C5 | N2 | C4 | 28.5° | 80.4° |
| C6 | C5 | N2 | C7 | 145.6° | 156.5° |
| C6 | C5 | H4 | H5 | 117.3° | 118.7° |
| C5 | C6 | H6 | H7 | 117.8° | 118.6° |
| C2 | C3 | C4 | H18 | 120.5° | 120.6° |
| C2 | C3 | C4 | H19 | 120.5° | 120.6° |
| C2 | C3 | C4 | N2 | 86.9° | 41.1° |
| C2 | C3 | C4 | H2 | 34.0° | 79.7° |
| C2 | C3 | C4 | H3 | 152.2° | 161.8° |
| C3 | C2 | H16 | H17 | 118.0° | 118.5° |
| C2 | C3 | H18 | H19 | 118.6° | 118.8° |
| C5 | N2 | C4 | C3 | 45.7° | 94.4° |
| C5 | N2 | C4 | C7 | 174.2° | 123.1° |
| C5 | N2 | C7 | C8 | 93.8° | 63.9° |
| C5 | N2 | C7 | C12 | 89.4° | 116.3° |
| C5 | N2 | C4 | H2 | 75.3° | 26.4° |
| C5 | N2 | C4 | H3 | 166.6° | 145.0° |
| N2 | C5 | H4 | H5 | 117.3° | 118.7° |
| N2 | C5 | C6 | H6 | 155.8° | 60.0° |
| N2 | C5 | C6 | H7 | 37.2° | 178.6° |
| C3 | C4 | N2 | H2 | 120.9° | 120.8° |
| C3 | C4 | N2 | H3 | 120.9° | 120.7° |
| C3 | C4 | N2 | C7 | 140.1° | 142.5° |
| C3 | C4 | H2 | H3 | 117.2° | 118.5° |
| C4 | C3 | C2 | H16 | 50.5° | 161.9° |
| C4 | C3 | C2 | H17 | 169.2° | 79.7° |
| C4 | C3 | H18 | H19 | 118.6° | 118.9° |
| C4 | N2 | C7 | C8 | 80.2° | 58.6° |
| C4 | N2 | C7 | C12 | 96.7° | 121.2° |
| N2 | C4 | H2 | H3 | 117.2° | 118.4° |
| C4 | N2 | C5 | H4 | 92.4° | 159.0° |
| C4 | N2 | C5 | H5 | 149.4° | 40.3° |
| N2 | C4 | C3 | H18 | 152.6° | 79.4° |
| N2 | C4 | C3 | H19 | 33.6° | 161.7° |
| N2 | C7 | C8 | C12 | 176.8° | 179.8° |
| N2 | C7 | C12 | C13 | 2.1° | 0.3° |
| N2 | C7 | C8 | C9 | 177.7° | 179.7° |
| N2 | C7 | C12 | C11 | 177.4° | 179.8° |
| C7 | N2 | C4 | H2 | 99.0° | 96.7° |
| C7 | N2 | C4 | H3 | 19.2° | 21.8° |
| C7 | N2 | C5 | H4 | 93.5° | 35.8° |
| C7 | N2 | C5 | H5 | 24.7° | 82.9° |
| N2 | C7 | C8 | H8 | 2.3° | 0.3° |
| C8 | C7 | C12 | C13 | 178.9° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 0.6° | 0.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H20 | 179.7° | 180.0° |
| C7 | C12 | C13 | C11 | 179.5° | 180.0° |
| C7 | C12 | C13 | O1 | 165.4° | 180.0° |
| C12 | C7 | C8 | C9 | 0.9° | 0.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C7 | C8 | H8 | 179.1° | 180.0° |
| C7 | C12 | C13 | H10 | 74.2° | 60.0° |
| C7 | C12 | C13 | H11 | 45.0° | 60.0° |
| C7 | C12 | C11 | H15 | 179.7° | 180.0° |
| C12 | C13 | O1 | H10 | 120.3° | 120.0° |
| C12 | C13 | O1 | H11 | 120.4° | 120.0° |
| C13 | C12 | C11 | C10 | 179.8° | 180.0° |
| C12 | C13 | H10 | H11 | 118.9° | 120.0° |
| C13 | C12 | C11 | H15 | 0.2° | 0.0° |
| C12 | C13 | O1 | H21 | 180.0° | 180.0° |
| O1 | C13 | C12 | C11 | 15.1° | 0.1° |
| O1 | C13 | H10 | H11 | 118.9° | 120.0° |
| C8 | C9 | C10 | H20 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C8 | C9 | C10 | H9 | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.1° |
| C12 | C11 | C10 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | H9 | 179.1° | 180.0° |
| C11 | C12 | C13 | H10 | 105.3° | 120.0° |
| C11 | C12 | C13 | H11 | 135.5° | 120.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 179.7° | 180.0° |
| C9 | C10 | C11 | H15 | 179.1° | 180.0° |
| C11 | C10 | C9 | H20 | 179.4° | 180.0° |
| H2 | C4 | C3 | H18 | 86.5° | 159.7° |
| H2 | C4 | C3 | H19 | 154.5° | 40.9° |
| H3 | C4 | C3 | H18 | 31.7° | 41.2° |
| H3 | C4 | C3 | H19 | 87.4° | 77.7° |
| H4 | C5 | C6 | H6 | 83.3° | 60.6° |
| H4 | C5 | C6 | H7 | 158.1° | 58.0° |
| H5 | C5 | C6 | H6 | 35.0° | 179.3° |
| H5 | C5 | C6 | H7 | 83.6° | 60.8° |
| H8 | C8 | C9 | H20 | 0.3° | 0.0° |
| H9 | C10 | C11 | H15 | 0.9° | 0.0° |
| H9 | C10 | C9 | H20 | 0.6° | 0.1° |
| H10 | C13 | O1 | H21 | 59.7° | 60.0° |
| H11 | C13 | O1 | H21 | 59.7° | 60.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H16 | C2 | C3 | H18 | 69.9° | 77.5° |
| H16 | C2 | C3 | H19 | 171.0° | 41.3° |
| H17 | C2 | C3 | H18 | 48.8° | 40.9° |
| H17 | C2 | C3 | H19 | 70.3° | 159.7° |
