665
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C6 | sing | 1.53Å | 1.56Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | N11 | sing | 1.46Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.58Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.60Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.41Å | |
| C7 | N11 | sing | 1.34Å | 1.39Å | |
| C7 | O15 | doub | 1.21Å | 1.24Å | |
| C8 | C9 | sing | 1.55Å | 1.43Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.54Å | 1.58Å | |
| C9 | C12 | sing | 1.51Å | 1.48Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | N11 | sing | 1.47Å | 1.64Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | N13 | sing | 1.35Å | 1.49Å | |
| C12 | O14 | doub | 1.21Å | 1.19Å | |
| N13 | C22 | sing | 1.40Å | 1.36Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| BR1 | C18 | sing | 1.89Å | 1.87Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.45Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.39Å | 1.49Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 115.2° | 109.4° |
| C2 | C1 | H8 | 107.6° | 109.5° |
| C2 | C1 | H1 | 106.3° | 109.4° |
| C1 | C2 | C3 | 118.4° | 109.5° |
| C1 | C2 | H2 | 106.6° | 109.5° |
| C1 | C2 | H10 | 104.5° | 109.5° |
| C6 | C1 | H8 | 107.6° | 109.5° |
| C6 | C1 | H1 | 106.2° | 109.4° |
| C1 | C6 | C5 | 116.0° | 109.5° |
| C1 | C6 | H7 | 107.3° | 109.4° |
| C1 | C6 | H6 | 105.8° | 109.5° |
| H8 | C1 | H1 | 114.1° | 109.5° |
| C3 | C2 | H2 | 106.6° | 109.5° |
| C3 | C2 | H10 | 104.5° | 109.5° |
| C2 | C3 | C4 | 114.0° | 109.4° |
| C2 | C3 | N11 | 101.5° | 109.5° |
| C2 | C3 | H3 | 116.7° | 109.5° |
| H2 | C2 | H10 | 116.8° | 109.4° |
| C4 | C3 | N11 | 120.6° | 109.5° |
| C4 | C3 | H3 | 95.6° | 109.5° |
| C3 | C4 | C5 | 105.5° | 109.4° |
| C3 | C4 | H41 | 111.7° | 109.5° |
| C3 | C4 | H42 | 110.8° | 109.4° |
| N11 | C3 | H3 | 109.4° | 109.5° |
| C3 | N11 | C7 | 102.3° | 124.4° |
| C3 | N11 | C10 | 122.5° | 124.3° |
| C5 | C4 | H41 | 111.6° | 109.5° |
| C5 | C4 | H42 | 110.8° | 109.5° |
| C4 | C5 | C6 | 115.6° | 109.5° |
| C4 | C5 | H4 | 106.1° | 109.5° |
| C4 | C5 | H5 | 107.5° | 109.4° |
| H41 | C4 | H42 | 106.5° | 109.5° |
| C6 | C5 | H4 | 106.0° | 109.5° |
| C6 | C5 | H5 | 107.5° | 109.5° |
| C5 | C6 | H7 | 107.3° | 109.5° |
| C5 | C6 | H6 | 105.8° | 109.5° |
| H4 | C5 | H5 | 114.4° | 109.5° |
| H7 | C6 | H6 | 114.8° | 109.4° |
| C8 | C7 | N11 | 113.1° | 110.2° |
| C8 | C7 | O15 | 119.5° | 124.9° |
| C7 | C8 | C9 | 112.1° | 104.1° |
| C7 | C8 | H81 | 108.0° | 110.4° |
| C7 | C8 | H82 | 108.6° | 110.5° |
| N11 | C7 | O15 | 127.3° | 124.9° |
| C7 | N11 | C10 | 106.3° | 111.3° |
| C9 | C8 | H81 | 108.0° | 110.5° |
| C9 | C8 | H82 | 108.6° | 110.5° |
| C8 | C9 | C10 | 107.2° | 101.8° |
| C8 | C9 | C12 | 113.8° | 111.0° |
| C8 | C9 | H9 | 106.6° | 111.0° |
| H81 | C8 | H82 | 111.5° | 110.6° |
| C10 | C9 | C12 | 104.4° | 111.0° |
| C10 | C9 | H9 | 115.7° | 111.0° |
| C9 | C10 | N11 | 101.3° | 105.5° |
| C9 | C10 | H101 | 114.0° | 110.2° |
| C9 | C10 | H102 | 112.3° | 110.2° |
| C12 | C9 | H9 | 109.3° | 110.8° |
| C9 | C12 | N13 | 109.1° | 120.0° |
| C9 | C12 | O14 | 122.3° | 120.0° |
| N11 | C10 | H101 | 114.0° | 110.2° |
| N11 | C10 | H102 | 112.3° | 110.3° |
| H101 | C10 | H102 | 103.4° | 110.3° |
| N13 | C12 | O14 | 128.5° | 120.0° |
| C12 | N13 | C22 | 107.0° | 120.0° |
| C12 | N13 | HN13 | 126.5° | 120.0° |
| C22 | N13 | HN13 | 126.5° | 120.0° |
| N13 | C22 | C17 | 135.8° | 120.0° |
| N13 | C22 | C21 | 95.0° | 120.1° |
| BR1 | C18 | C17 | 111.9° | 120.0° |
| BR1 | C18 | C19 | 125.3° | 120.0° |
| C18 | C17 | C22 | 121.8° | 119.9° |
| C18 | C17 | H17 | 119.1° | 120.1° |
| C17 | C18 | C19 | 122.8° | 120.1° |
| C22 | C17 | H17 | 119.1° | 120.0° |
| C17 | C22 | C21 | 118.0° | 119.9° |
| C18 | C19 | C20 | 118.6° | 120.1° |
| C18 | C19 | H19 | 120.7° | 119.9° |
| C20 | C19 | H19 | 120.7° | 119.9° |
| C19 | C20 | C21 | 118.6° | 120.1° |
| C19 | C20 | H20 | 120.7° | 120.0° |
| C21 | C20 | H20 | 120.7° | 119.9° |
| C20 | C21 | C22 | 120.2° | 119.9° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H8 | 120.0° | 120.0° |
| C2 | C1 | C6 | H1 | 117.4° | 119.9° |
| C2 | C1 | H8 | H1 | 117.7° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 115.7° | 120.0° |
| C1 | C2 | H2 | H10 | 116.3° | 119.9° |
| C1 | C2 | C3 | C4 | 48.7° | 60.0° |
| C1 | C2 | C3 | N11 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 61.3° | 60.0° |
| C2 | C1 | C6 | C5 | 24.5° | 60.0° |
| C2 | C1 | C6 | H7 | 95.5° | 60.1° |
| C2 | C1 | C6 | H6 | 141.5° | 180.0° |
| C6 | C1 | H8 | H1 | 117.6° | 120.0° |
| C6 | C1 | C2 | C3 | 28.4° | 60.0° |
| C6 | C1 | C2 | H2 | 148.4° | 60.0° |
| C6 | C1 | C2 | H10 | 87.3° | 180.0° |
| C1 | C6 | C5 | C4 | 40.3° | 60.0° |
| C1 | C6 | C5 | H7 | 120.0° | 120.0° |
| C1 | C6 | C5 | H6 | 117.0° | 120.0° |
| C1 | C6 | C5 | H4 | 157.5° | 60.0° |
| C1 | C6 | C5 | H5 | 79.7° | 180.0° |
| C1 | C6 | H7 | H6 | 117.3° | 119.9° |
| H8 | C1 | C2 | C3 | 91.6° | 180.0° |
| H8 | C1 | C2 | H2 | 28.4° | 59.9° |
| H8 | C1 | C2 | H10 | 152.7° | 60.0° |
| H8 | C1 | C6 | C5 | 95.4° | 180.0° |
| H8 | C1 | C6 | H7 | 144.6° | 59.9° |
| H8 | C1 | C6 | H6 | 21.6° | 59.9° |
| H1 | C1 | C2 | C3 | 145.8° | 60.0° |
| H1 | C1 | C2 | H2 | 94.2° | 180.0° |
| H1 | C1 | C2 | H10 | 30.1° | 60.1° |
| H1 | C1 | C6 | C5 | 141.9° | 59.9° |
| H1 | C1 | C6 | H7 | 21.9° | 180.0° |
| H1 | C1 | C6 | H6 | 101.0° | 60.1° |
| C3 | C2 | H2 | H10 | 116.3° | 120.0° |
| C2 | C3 | C4 | N11 | 121.1° | 120.0° |
| C2 | C3 | C4 | H3 | 122.5° | 120.0° |
| C2 | C3 | N11 | H3 | 123.9° | 120.0° |
| C2 | C3 | C4 | C5 | 58.8° | 60.0° |
| C2 | C3 | C4 | H41 | 62.7° | 60.0° |
| C2 | C3 | C4 | H42 | 178.8° | 180.0° |
| C2 | C3 | N11 | C7 | 154.5° | 60.0° |
| C2 | C3 | N11 | C10 | 86.8° | 120.0° |
| H2 | C2 | C3 | C4 | 168.7° | 60.0° |
| H2 | C2 | C3 | N11 | 60.1° | 60.0° |
| H2 | C2 | C3 | H3 | 58.7° | 180.0° |
| H10 | C2 | C3 | C4 | 67.0° | 179.9° |
| H10 | C2 | C3 | N11 | 64.2° | 60.0° |
| H10 | C2 | C3 | H3 | 177.0° | 60.0° |
| C4 | C3 | N11 | H3 | 109.1° | 120.0° |
| C3 | C4 | C5 | H41 | 121.5° | 120.0° |
| C3 | C4 | C5 | H42 | 120.0° | 119.9° |
| C3 | C4 | H41 | H42 | 121.0° | 120.0° |
| C3 | C4 | C5 | C6 | 56.0° | 60.1° |
| C3 | C4 | C5 | H4 | 173.2° | 60.0° |
| C3 | C4 | C5 | H5 | 64.0° | 180.0° |
| C4 | C3 | N11 | C7 | 78.5° | 60.0° |
| C4 | C3 | N11 | C10 | 40.2° | 120.1° |
| N11 | C3 | C4 | C5 | 179.9° | 180.0° |
| N11 | C3 | C4 | H41 | 58.4° | 59.9° |
| N11 | C3 | C4 | H42 | 60.1° | 60.1° |
| C3 | N11 | C7 | C8 | 130.6° | 179.6° |
| C3 | N11 | C7 | C10 | 129.6° | 180.0° |
| C3 | N11 | C7 | O15 | 50.0° | 0.4° |
| C3 | N11 | C10 | C9 | 117.5° | 163.0° |
| C3 | N11 | C10 | H101 | 119.6° | 44.0° |
| C3 | N11 | C10 | H102 | 2.5° | 78.0° |
| H3 | C3 | C4 | C5 | 63.7° | 60.0° |
| H3 | C3 | C4 | H41 | 174.9° | 180.0° |
| H3 | C3 | C4 | H42 | 56.3° | 60.0° |
| H3 | C3 | N11 | C7 | 30.6° | 180.0° |
| H3 | C3 | N11 | C10 | 149.3° | 0.0° |
| C5 | C4 | H41 | H42 | 121.1° | 120.0° |
| C4 | C5 | C6 | H4 | 117.2° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H5 | 118.3° | 120.0° |
| C4 | C5 | C6 | H7 | 79.7° | 60.0° |
| C4 | C5 | C6 | H6 | 157.3° | 179.9° |
| H41 | C4 | C5 | C6 | 65.5° | 60.0° |
| H41 | C4 | C5 | H4 | 51.7° | 180.0° |
| H41 | C4 | C5 | H5 | 174.5° | 60.0° |
| H42 | C4 | C5 | C6 | 176.0° | 180.0° |
| H42 | C4 | C5 | H4 | 66.8° | 59.9° |
| H42 | C4 | C5 | H5 | 56.0° | 60.0° |
| C6 | C5 | H4 | H5 | 118.3° | 120.0° |
| C5 | C6 | H7 | H6 | 117.3° | 120.0° |
| H4 | C5 | C6 | H7 | 37.5° | 180.0° |
| H4 | C5 | C6 | H6 | 85.5° | 60.0° |
| H5 | C5 | C6 | H7 | 160.3° | 60.0° |
| H5 | C5 | C6 | H6 | 37.3° | 60.0° |
| C8 | C7 | N11 | O15 | 179.4° | 180.0° |
| C7 | C8 | C9 | H81 | 118.9° | 118.6° |
| C7 | C8 | C9 | H82 | 120.0° | 118.7° |
| C7 | C8 | H81 | H82 | 119.3° | 122.6° |
| C7 | C8 | C9 | C10 | 0.3° | 24.8° |
| C7 | C8 | C9 | C12 | 114.6° | 93.4° |
| C7 | C8 | C9 | H9 | 124.8° | 143.0° |
| C8 | C7 | N11 | C10 | 1.0° | 0.4° |
| N11 | C7 | C8 | C9 | 0.9° | 16.2° |
| N11 | C7 | C8 | H81 | 118.0° | 102.4° |
| N11 | C7 | C8 | H82 | 120.9° | 134.9° |
| C7 | N11 | C10 | C9 | 0.7° | 17.0° |
| C7 | N11 | C10 | H101 | 123.6° | 136.0° |
| C7 | N11 | C10 | H102 | 119.3° | 102.0° |
| O15 | C7 | C8 | C9 | 179.6° | 163.8° |
| O15 | C7 | C8 | H81 | 61.5° | 77.6° |
| O15 | C7 | C8 | H82 | 59.6° | 45.0° |
| O15 | C7 | N11 | C10 | 179.6° | 179.6° |
| C9 | C8 | H81 | H82 | 119.3° | 122.7° |
| C8 | C9 | C10 | C12 | 121.0° | 118.1° |
| C8 | C9 | C10 | H9 | 118.8° | 118.2° |
| C8 | C9 | C12 | H9 | 119.1° | 123.8° |
| C8 | C9 | C10 | N11 | 0.3° | 25.4° |
| C8 | C9 | C10 | H101 | 123.1° | 144.4° |
| C8 | C9 | C10 | H102 | 119.7° | 93.6° |
| C8 | C9 | C12 | N13 | 88.4° | 64.5° |
| C8 | C9 | C12 | O14 | 89.6° | 115.5° |
| H81 | C8 | C9 | C10 | 118.6° | 93.8° |
| H81 | C8 | C9 | C12 | 126.5° | 148.0° |
| H81 | C8 | C9 | H9 | 5.9° | 24.4° |
| H82 | C8 | C9 | C10 | 120.3° | 143.5° |
| H82 | C8 | C9 | C12 | 5.4° | 25.3° |
| H82 | C8 | C9 | H9 | 115.2° | 98.3° |
| C10 | C9 | C12 | H9 | 124.4° | 123.8° |
| C9 | C10 | N11 | H101 | 122.9° | 118.9° |
| C9 | C10 | N11 | H102 | 120.0° | 119.0° |
| C9 | C10 | H101 | H102 | 122.2° | 122.0° |
| C10 | C9 | C12 | N13 | 155.1° | 176.9° |
| C10 | C9 | C12 | O14 | 26.9° | 3.1° |
| C12 | C9 | C10 | N11 | 121.3° | 92.7° |
| C12 | C9 | C10 | H101 | 115.8° | 26.3° |
| C12 | C9 | C10 | H102 | 1.3° | 148.3° |
| C9 | C12 | N13 | O14 | 177.8° | 180.0° |
| C9 | C12 | N13 | C22 | 139.0° | 174.5° |
| C9 | C12 | N13 | HN13 | 41.0° | 5.4° |
| H9 | C9 | C10 | N11 | 118.5° | 143.6° |
| H9 | C9 | C10 | H101 | 4.3° | 97.4° |
| H9 | C9 | C10 | H102 | 121.5° | 24.6° |
| H9 | C9 | C12 | N13 | 30.7° | 59.3° |
| H9 | C9 | C12 | O14 | 151.3° | 120.7° |
| N11 | C10 | H101 | H102 | 122.2° | 122.0° |
| C12 | N13 | C22 | HN13 | 180.0° | 179.9° |
| C12 | N13 | C22 | C17 | 51.1° | 146.5° |
| C12 | N13 | C22 | C21 | 169.0° | 33.3° |
| O14 | C12 | N13 | C22 | 38.9° | 5.5° |
| O14 | C12 | N13 | HN13 | 141.1° | 174.6° |
| N13 | C22 | C17 | C18 | 134.1° | 179.8° |
| N13 | C22 | C17 | C21 | 133.5° | 179.8° |
| N13 | C22 | C17 | H17 | 45.9° | 0.2° |
| N13 | C22 | C21 | C20 | 150.2° | 180.0° |
| N13 | C22 | C21 | H21 | 29.8° | 0.0° |
| HN13 | N13 | C22 | C17 | 129.0° | 33.6° |
| HN13 | N13 | C22 | C21 | 11.0° | 146.6° |
| BR1 | C18 | C17 | C19 | 179.9° | 179.7° |
| BR1 | C18 | C17 | C22 | 180.0° | 179.8° |
| BR1 | C18 | C17 | H17 | 0.0° | 0.2° |
| BR1 | C18 | C19 | C20 | 179.5° | 180.0° |
| BR1 | C18 | C19 | H19 | 0.5° | 0.0° |
| C18 | C17 | C22 | H17 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C17 | C18 | C19 | H19 | 179.6° | 179.7° |
| C18 | C17 | C22 | C21 | 0.6° | 0.4° |
| C22 | C17 | C18 | C19 | 0.1° | 0.5° |
| C17 | C22 | C21 | C20 | 0.8° | 0.2° |
| C17 | C22 | C21 | H21 | 179.2° | 179.8° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C22 | C21 | 179.4° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H20 | 179.8° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 179.6° | 180.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
