641
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.53Å | 1.57Å | |
| C1 | H4 | sing | 1.10Å | 1.10Å | |
| C1 | H1 | sing | 1.10Å | 1.08Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C2 | H2 | sing | 1.10Å | 1.08Å | |
| C2 | H5 | sing | 1.10Å | 1.10Å | |
| C3 | N11 | sing | 1.46Å | 1.57Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.10Å | 1.10Å | |
| C4 | H42 | sing | 1.10Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.59Å | |
| C5 | H51 | sing | 1.10Å | 1.10Å | |
| C5 | H52 | sing | 1.10Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.61Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C6 | H62 | sing | 1.10Å | 1.10Å | |
| C7 | N11 | sing | 1.39Å | 1.40Å | |
| C7 | O15 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.40Å | |
| C8 | C9 | sing | 1.52Å | 1.43Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C12 | sing | 1.52Å | 1.48Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.52Å | 1.58Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | N11 | sing | 1.45Å | 1.65Å | |
| C12 | N13 | sing | 1.39Å | 1.52Å | |
| C12 | O14 | doub | 1.23Å | 1.20Å | |
| N13 | HN13 | sing | 1.02Å | 1.00Å | |
| N13 | C15 | sing | 1.42Å | 0.95Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.47Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C19 | C18 | sing | 1.39Å | 1.47Å | Aromatic |
| C19 | CL2 | sing | 1.72Å | 1.74Å | |
| C18 | C17 | doub | 1.40Å | 1.45Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | CL1 | sing | 1.72Å | 1.73Å | |
| C16 | H16 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | H4 | 122.6° | 109.5° |
| C6 | C1 | H1 | 122.3° | 109.7° |
| C6 | C1 | C2 | 115.4° | 111.7° |
| C1 | C6 | C5 | 115.7° | 111.7° |
| C1 | C6 | H61 | 107.4° | 109.7° |
| C1 | C6 | H62 | 106.0° | 109.4° |
| H4 | C1 | H1 | 0.4° | 106.9° |
| H4 | C1 | C2 | 122.0° | 109.4° |
| H1 | C1 | C2 | 122.3° | 109.6° |
| C1 | C2 | C3 | 117.7° | 111.3° |
| C1 | C2 | H2 | 121.1° | 109.6° |
| C1 | C2 | H5 | 122.1° | 109.4° |
| C3 | C2 | H2 | 121.2° | 110.0° |
| C3 | C2 | H5 | 120.2° | 110.0° |
| C2 | C3 | N11 | 100.2° | 109.9° |
| C2 | C3 | H3 | 117.6° | 109.8° |
| C2 | C3 | C4 | 113.6° | 111.2° |
| H2 | C2 | H5 | 1.1° | 106.5° |
| N11 | C3 | H3 | 110.2° | 106.3° |
| N11 | C3 | C4 | 120.6° | 109.9° |
| C3 | N11 | C7 | 105.4° | 125.3° |
| C3 | N11 | C10 | 121.3° | 121.4° |
| H3 | C3 | C4 | 95.7° | 109.8° |
| C3 | C4 | H41 | 110.8° | 110.0° |
| C3 | C4 | H42 | 111.7° | 110.0° |
| C3 | C4 | C5 | 105.5° | 111.4° |
| H41 | C4 | H42 | 106.4° | 106.5° |
| H41 | C4 | C5 | 110.8° | 109.4° |
| H42 | C4 | C5 | 111.7° | 109.6° |
| C4 | C5 | H51 | 107.7° | 109.6° |
| C4 | C5 | H52 | 106.5° | 109.4° |
| C4 | C5 | C6 | 114.9° | 111.7° |
| H51 | C5 | H52 | 113.8° | 106.9° |
| H51 | C5 | C6 | 107.7° | 109.7° |
| H52 | C5 | C6 | 106.5° | 109.4° |
| C5 | C6 | H61 | 107.5° | 109.7° |
| C5 | C6 | H62 | 106.0° | 109.3° |
| H61 | C6 | H62 | 114.5° | 107.0° |
| N11 | C7 | O15 | 127.9° | 128.2° |
| N11 | C7 | C8 | 113.5° | 107.3° |
| C7 | N11 | C10 | 105.5° | 113.1° |
| O15 | C7 | C8 | 118.6° | 124.5° |
| C7 | C8 | C9 | 112.5° | 104.2° |
| C7 | C8 | H81 | 108.5° | 110.2° |
| C7 | C8 | H82 | 107.8° | 108.0° |
| C9 | C8 | H81 | 108.5° | 113.4° |
| C9 | C8 | H82 | 107.8° | 111.0° |
| C8 | C9 | C12 | 112.7° | 108.9° |
| C8 | C9 | H9 | 107.6° | 113.3° |
| C8 | C9 | C10 | 107.0° | 105.0° |
| H81 | C8 | H82 | 111.8° | 109.8° |
| C12 | C9 | H9 | 109.8° | 107.2° |
| C12 | C9 | C10 | 104.6° | 109.1° |
| C9 | C12 | N13 | 109.8° | 111.1° |
| C9 | C12 | O14 | 122.0° | 120.8° |
| H9 | C9 | C10 | 115.3° | 113.2° |
| C9 | C10 | H101 | 112.2° | 113.9° |
| C9 | C10 | H102 | 113.8° | 111.6° |
| C9 | C10 | N11 | 101.6° | 103.9° |
| H101 | C10 | H102 | 103.6° | 109.8° |
| H101 | C10 | N11 | 112.2° | 109.7° |
| H102 | C10 | N11 | 113.9° | 107.7° |
| N13 | C12 | O14 | 128.2° | 128.1° |
| C12 | N13 | HN13 | 115.0° | 117.1° |
| C12 | N13 | C15 | 130.0° | 127.5° |
| HN13 | N13 | C15 | 115.0° | 115.4° |
| N13 | C15 | C16 | 125.8° | 119.3° |
| N13 | C15 | C20 | 114.7° | 119.3° |
| C16 | C15 | C20 | 119.5° | 121.4° |
| C15 | C16 | C17 | 123.0° | 119.3° |
| C15 | C16 | H16 | 118.5° | 120.6° |
| C15 | C20 | C19 | 119.3° | 119.3° |
| C15 | C20 | H20 | 120.4° | 120.6° |
| C19 | C20 | H20 | 120.4° | 120.1° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C20 | C19 | CL2 | 119.8° | 120.0° |
| C18 | C19 | CL2 | 120.1° | 120.0° |
| C19 | C18 | C17 | 118.5° | 120.0° |
| C19 | C18 | H18 | 120.8° | 120.0° |
| C17 | C18 | H18 | 120.7° | 120.0° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C18 | C17 | CL1 | 123.3° | 120.0° |
| C16 | C17 | CL1 | 117.0° | 120.0° |
| C17 | C16 | H16 | 118.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | H4 | H1 | 34.3° | 118.7° |
| C6 | C1 | H4 | C2 | 179.7° | 122.7° |
| C6 | C1 | H1 | C2 | 180.0° | 122.9° |
| C6 | C1 | C2 | C3 | 30.0° | 54.8° |
| C6 | C1 | C2 | H2 | 150.0° | 176.7° |
| C6 | C1 | C2 | H5 | 149.5° | 67.0° |
| C1 | C6 | C5 | C4 | 41.7° | 54.3° |
| C1 | C6 | C5 | H51 | 161.7° | 176.1° |
| C1 | C6 | C5 | H52 | 75.9° | 66.9° |
| C1 | C6 | C5 | H61 | 120.0° | 121.8° |
| C1 | C6 | C5 | H62 | 117.1° | 121.2° |
| C1 | C6 | H61 | H62 | 117.4° | 118.5° |
| H4 | C1 | H1 | C2 | 34.2° | 118.5° |
| H4 | C1 | C2 | C3 | 149.8° | 66.5° |
| H4 | C1 | C2 | H2 | 30.2° | 55.3° |
| H4 | C1 | C2 | H5 | 30.8° | 171.7° |
| H4 | C1 | C6 | C5 | 153.4° | 66.9° |
| H4 | C1 | C6 | H61 | 86.6° | 54.9° |
| H4 | C1 | C6 | H62 | 36.3° | 171.9° |
| H1 | C1 | C2 | C3 | 150.0° | 176.5° |
| H1 | C1 | C2 | H2 | 29.9° | 61.6° |
| H1 | C1 | C2 | H5 | 30.5° | 54.7° |
| H1 | C1 | C6 | C5 | 153.7° | 176.1° |
| H1 | C1 | C6 | H61 | 86.3° | 62.1° |
| H1 | C1 | C6 | H62 | 36.6° | 54.9° |
| C1 | C2 | C3 | H2 | 180.0° | 121.6° |
| C1 | C2 | C3 | H5 | 179.5° | 121.4° |
| C1 | C2 | H2 | H5 | 153.2° | 118.1° |
| C1 | C2 | C3 | N11 | 179.9° | 176.9° |
| C1 | C2 | C3 | H3 | 60.8° | 66.6° |
| C1 | C2 | C3 | C4 | 49.8° | 55.1° |
| C2 | C1 | C6 | C5 | 26.3° | 54.4° |
| C2 | C1 | C6 | H61 | 93.7° | 176.2° |
| C2 | C1 | C6 | H62 | 143.5° | 66.8° |
| C3 | C2 | H2 | H5 | 26.8° | 119.2° |
| C2 | C3 | N11 | H3 | 124.7° | 118.7° |
| C2 | C3 | N11 | C4 | 125.4° | 122.6° |
| C2 | C3 | H3 | C4 | 120.5° | 122.5° |
| C2 | C3 | C4 | H41 | 59.9° | 66.3° |
| C2 | C3 | C4 | H42 | 178.4° | 176.8° |
| C2 | C3 | C4 | C5 | 60.1° | 55.1° |
| C2 | C3 | N11 | C7 | 157.4° | 118.7° |
| C2 | C3 | N11 | C10 | 83.1° | 55.7° |
| H2 | C2 | C3 | N11 | 0.1° | 61.5° |
| H2 | C2 | C3 | H3 | 119.2° | 55.0° |
| H2 | C2 | C3 | C4 | 130.2° | 176.7° |
| H5 | C2 | C3 | N11 | 0.4° | 55.5° |
| H5 | C2 | C3 | H3 | 119.8° | 172.0° |
| H5 | C2 | C3 | C4 | 129.6° | 66.3° |
| N11 | C3 | H3 | C4 | 125.6° | 118.8° |
| N11 | C3 | C4 | H41 | 59.0° | 55.5° |
| N11 | C3 | C4 | H42 | 59.5° | 61.4° |
| N11 | C3 | C4 | C5 | 179.0° | 176.9° |
| C3 | N11 | C7 | C10 | 129.5° | 174.8° |
| C3 | N11 | C7 | O15 | 50.4° | 2.4° |
| C3 | N11 | C7 | C8 | 129.9° | 175.6° |
| C3 | N11 | C10 | C9 | 119.4° | 168.7° |
| C3 | N11 | C10 | H101 | 120.5° | 46.6° |
| C3 | N11 | C10 | H102 | 3.3° | 72.8° |
| H3 | C3 | C4 | H41 | 176.5° | 172.0° |
| H3 | C3 | C4 | H42 | 58.0° | 55.1° |
| H3 | C3 | C4 | C5 | 63.5° | 66.6° |
| H3 | C3 | N11 | C7 | 32.8° | 0.0° |
| H3 | C3 | N11 | C10 | 152.2° | 174.4° |
| C3 | C4 | H41 | H42 | 121.6° | 119.1° |
| C3 | C4 | H41 | C5 | 116.8° | 122.6° |
| C3 | C4 | H42 | C5 | 117.9° | 122.7° |
| C3 | C4 | C5 | H51 | 177.2° | 176.5° |
| C3 | C4 | C5 | H52 | 60.4° | 66.5° |
| C3 | C4 | C5 | C6 | 57.2° | 54.7° |
| C4 | C3 | N11 | C7 | 77.2° | 118.7° |
| C4 | C3 | N11 | C10 | 42.3° | 66.9° |
| H41 | C4 | H42 | C5 | 121.0° | 118.2° |
| H41 | C4 | C5 | H51 | 57.2° | 54.8° |
| H41 | C4 | C5 | H52 | 179.6° | 171.7° |
| H41 | C4 | C5 | C6 | 62.8° | 67.0° |
| H42 | C4 | C5 | H51 | 61.3° | 61.6° |
| H42 | C4 | C5 | H52 | 61.1° | 55.4° |
| H42 | C4 | C5 | C6 | 178.7° | 176.6° |
| C4 | C5 | H51 | H52 | 117.8° | 118.5° |
| C4 | C5 | H51 | C6 | 124.4° | 122.9° |
| C4 | C5 | H52 | C6 | 123.0° | 122.6° |
| C4 | C5 | C6 | H61 | 78.3° | 176.1° |
| C4 | C5 | C6 | H62 | 158.9° | 66.9° |
| H51 | C5 | H52 | C6 | 118.5° | 118.7° |
| H51 | C5 | C6 | H61 | 41.7° | 62.1° |
| H51 | C5 | C6 | H62 | 81.2° | 54.9° |
| H52 | C5 | C6 | H61 | 164.1° | 54.9° |
| H52 | C5 | C6 | H62 | 41.2° | 171.9° |
| C5 | C6 | H61 | H62 | 117.4° | 118.5° |
| N11 | C7 | O15 | C8 | 179.7° | 177.6° |
| N11 | C7 | C8 | C9 | 0.6° | 15.0° |
| N11 | C7 | C8 | H81 | 120.6° | 136.9° |
| N11 | C7 | C8 | H82 | 118.1° | 103.1° |
| C7 | N11 | C10 | C9 | 0.1° | 16.3° |
| C7 | N11 | C10 | H101 | 120.1° | 138.4° |
| C7 | N11 | C10 | H102 | 122.7° | 102.2° |
| O15 | C7 | C8 | C9 | 179.6° | 167.0° |
| O15 | C7 | C8 | H81 | 59.6° | 45.0° |
| O15 | C7 | C8 | H82 | 61.6° | 74.9° |
| O15 | C7 | N11 | C10 | 179.9° | 177.2° |
| C7 | C8 | C9 | H81 | 120.0° | 119.8° |
| C7 | C8 | C9 | H82 | 118.7° | 116.0° |
| C7 | C8 | H81 | H82 | 118.8° | 118.9° |
| C7 | C8 | C9 | C12 | 113.9° | 92.5° |
| C7 | C8 | C9 | H9 | 125.0° | 148.3° |
| C7 | C8 | C9 | C10 | 0.5° | 24.3° |
| C8 | C7 | N11 | C10 | 0.4° | 0.8° |
| C9 | C8 | H81 | H82 | 118.8° | 124.8° |
| C8 | C9 | C12 | H9 | 119.9° | 122.9° |
| C8 | C9 | C12 | C10 | 115.8° | 114.1° |
| C8 | C9 | H9 | C10 | 119.2° | 119.4° |
| C8 | C9 | C10 | H101 | 119.7° | 144.0° |
| C8 | C9 | C10 | H102 | 123.1° | 91.0° |
| C8 | C9 | C10 | N11 | 0.3° | 24.6° |
| C8 | C9 | C12 | N13 | 89.3° | 93.1° |
| C8 | C9 | C12 | O14 | 89.8° | 87.1° |
| H81 | C8 | C9 | C12 | 6.1° | 27.3° |
| H81 | C8 | C9 | H9 | 115.0° | 91.9° |
| H81 | C8 | C9 | C10 | 120.5° | 144.1° |
| H82 | C8 | C9 | C12 | 127.4° | 151.5° |
| H82 | C8 | C9 | H9 | 6.2° | 32.3° |
| H82 | C8 | C9 | C10 | 118.2° | 91.7° |
| C12 | C9 | H9 | C10 | 117.8° | 120.4° |
| C12 | C9 | C10 | H101 | 120.5° | 27.3° |
| C12 | C9 | C10 | H102 | 3.3° | 152.3° |
| C12 | C9 | C10 | N11 | 119.5° | 92.0° |
| C9 | C12 | N13 | O14 | 179.0° | 179.8° |
| C9 | C12 | N13 | HN13 | 22.5° | 0.1° |
| C9 | C12 | N13 | C15 | 157.5° | 180.0° |
| H9 | C9 | C10 | H101 | 0.2° | 91.9° |
| H9 | C9 | C10 | H102 | 117.4° | 33.1° |
| H9 | C9 | C10 | N11 | 119.8° | 148.7° |
| H9 | C9 | C12 | N13 | 30.6° | 29.8° |
| H9 | C9 | C12 | O14 | 150.3° | 150.0° |
| C9 | C10 | H101 | H102 | 123.2° | 125.9° |
| C9 | C10 | H101 | N11 | 113.6° | 115.9° |
| C9 | C10 | H102 | N11 | 115.8° | 113.4° |
| C10 | C9 | C12 | N13 | 154.9° | 152.8° |
| C10 | C9 | C12 | O14 | 26.0° | 27.1° |
| H101 | C10 | H102 | N11 | 122.1° | 119.4° |
| C12 | N13 | HN13 | C15 | 180.0° | 179.9° |
| C12 | N13 | C15 | C16 | 19.1° | 179.9° |
| C12 | N13 | C15 | C20 | 160.9° | 0.0° |
| O14 | C12 | N13 | HN13 | 158.5° | 179.8° |
| O14 | C12 | N13 | C15 | 21.6° | 0.2° |
| HN13 | N13 | C15 | C16 | 161.0° | 0.0° |
| HN13 | N13 | C15 | C20 | 19.1° | 180.0° |
| N13 | C15 | C16 | C20 | 179.9° | 180.0° |
| N13 | C15 | C20 | C19 | 179.9° | 180.0° |
| N13 | C15 | C20 | H20 | 0.1° | 0.0° |
| N13 | C15 | C16 | C17 | 179.9° | 180.0° |
| N13 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.0° | 0.0° |
| C16 | C15 | C20 | H20 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL1 | 179.9° | 180.0° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C15 | C20 | C19 | CL2 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C20 | C15 | C16 | H16 | 179.9° | 180.0° |
| C20 | C19 | C18 | CL2 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| H20 | C20 | C19 | C18 | 179.9° | 180.0° |
| H20 | C20 | C19 | CL2 | 0.1° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | CL1 | 180.0° | 180.0° |
| CL2 | C19 | C18 | C17 | 180.0° | 180.0° |
| CL2 | C19 | C18 | H18 | 0.0° | 0.0° |
| C18 | C17 | C16 | CL1 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| H18 | C18 | C17 | C16 | 180.0° | 180.0° |
| H18 | C18 | C17 | CL1 | 0.0° | 0.0° |
| CL1 | C17 | C16 | H16 | 0.1° | 0.0° |
