744
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.53Å | 1.58Å | |
| C1 | H8 | 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 | H10 | sing | 1.10Å | 1.10Å | |
| C3 | N11 | sing | 1.46Å | 1.58Å | |
| 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 | H4 | sing | 1.10Å | 1.10Å | |
| C5 | H5 | sing | 1.10Å | 1.08Å | |
| C5 | C6 | sing | 1.53Å | 1.62Å | |
| C6 | H7 | sing | 1.10Å | 1.10Å | |
| C6 | H6 | sing | 1.10Å | 1.08Å | |
| C7 | N11 | sing | 1.39Å | 1.40Å | |
| C7 | O15 | doub | 1.22Å | 1.24Å | |
| C7 | C8 | sing | 1.51Å | 1.39Å | |
| C8 | C9 | sing | 1.52Å | 1.41Å | |
| 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 | 1.60Å | |
| 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 | 1.51Å | |
| C12 | O14 | doub | 1.23Å | 1.20Å | |
| N13 | HN13 | sing | 1.02Å | 1.00Å | |
| N13 | C15 | sing | 1.42Å | 1.06Å | |
| C15 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.47Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.46Å | Aromatic |
| C20 | C23 | sing | 1.49Å | 1.50Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C23 | H233 | sing | 1.10Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C19 | C18 | doub | 1.40Å | 1.46Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C18 | C17 | sing | 1.40Å | 1.44Å | Aromatic |
| C17 | CL1 | sing | 1.72Å | 1.76Å | |
| C17 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | H8 | 122.1° | 109.5° |
| C6 | C1 | H1 | 122.1° | 109.7° |
| C6 | C1 | C2 | 115.9° | 111.7° |
| C1 | C6 | C5 | 116.0° | 111.7° |
| C1 | C6 | H7 | 122.1° | 109.7° |
| C1 | C6 | H6 | 122.0° | 109.4° |
| H8 | C1 | H1 | 0.4° | 106.9° |
| H8 | C1 | C2 | 122.0° | 109.4° |
| H1 | C1 | C2 | 122.1° | 109.6° |
| C1 | C2 | C3 | 118.3° | 111.3° |
| C1 | C2 | H2 | 120.8° | 109.6° |
| C1 | C2 | H10 | 121.5° | 109.4° |
| C3 | C2 | H2 | 120.8° | 110.0° |
| C3 | C2 | H10 | 120.2° | 110.0° |
| C2 | C3 | N11 | 99.7° | 109.9° |
| C2 | C3 | H3 | 118.5° | 109.8° |
| C2 | C3 | C4 | 112.8° | 111.2° |
| H2 | C2 | H10 | 1.3° | 106.5° |
| N11 | C3 | H3 | 110.0° | 106.3° |
| N11 | C3 | C4 | 120.9° | 109.9° |
| C3 | N11 | C7 | 105.6° | 125.3° |
| C3 | N11 | C10 | 121.4° | 121.4° |
| H3 | C3 | C4 | 96.2° | 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 | H4 | 122.2° | 109.6° |
| C4 | C5 | H5 | 122.2° | 109.4° |
| C4 | C5 | C6 | 115.5° | 111.7° |
| H4 | C5 | H5 | 0.1° | 106.9° |
| H4 | C5 | C6 | 122.3° | 109.7° |
| H5 | C5 | C6 | 122.2° | 109.4° |
| C5 | C6 | H7 | 121.9° | 109.7° |
| C5 | C6 | H6 | 122.0° | 109.3° |
| H7 | C6 | H6 | 0.2° | 107.0° |
| N11 | C7 | O15 | 128.2° | 128.2° |
| N11 | C7 | C8 | 113.7° | 107.3° |
| C7 | N11 | C10 | 105.1° | 113.1° |
| O15 | C7 | C8 | 118.1° | 124.5° |
| C7 | C8 | C9 | 113.4° | 104.2° |
| C7 | C8 | H81 | 108.2° | 110.2° |
| C7 | C8 | H82 | 107.3° | 108.0° |
| C9 | C8 | H81 | 108.2° | 113.4° |
| C9 | C8 | H82 | 107.3° | 111.0° |
| C8 | C9 | C12 | 109.9° | 108.9° |
| C8 | C9 | H9 | 110.1° | 113.3° |
| C8 | C9 | C10 | 106.1° | 105.0° |
| H81 | C8 | H82 | 112.6° | 109.8° |
| C12 | C9 | H9 | 110.8° | 107.2° |
| C12 | C9 | C10 | 105.4° | 109.1° |
| C9 | C12 | N13 | 110.8° | 111.1° |
| C9 | C12 | O14 | 120.9° | 120.8° |
| H9 | C9 | C10 | 114.3° | 113.2° |
| C9 | C10 | H101 | 112.1° | 113.9° |
| C9 | C10 | H102 | 113.8° | 111.6° |
| C9 | C10 | N11 | 101.7° | 103.9° |
| H101 | C10 | H102 | 103.7° | 109.8° |
| H101 | C10 | N11 | 112.1° | 109.7° |
| H102 | C10 | N11 | 113.8° | 107.7° |
| N13 | C12 | O14 | 128.3° | 128.1° |
| C12 | N13 | HN13 | 111.2° | 117.2° |
| C12 | N13 | C15 | 137.5° | 127.5° |
| HN13 | N13 | C15 | 111.2° | 115.3° |
| N13 | C15 | C20 | 127.0° | 120.2° |
| N13 | C15 | C16 | 114.4° | 118.5° |
| C20 | C15 | C16 | 118.6° | 121.3° |
| C15 | C20 | C19 | 119.7° | 119.4° |
| C15 | C20 | C23 | 120.9° | 121.8° |
| C15 | C16 | C17 | 122.1° | 119.4° |
| C15 | C16 | H16 | 118.9° | 120.6° |
| C19 | C20 | C23 | 119.4° | 118.8° |
| C20 | C19 | H19 | 119.9° | 120.6° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C20 | C23 | H231 | 109.5° | 110.2° |
| C20 | C23 | H232 | 109.5° | 111.1° |
| C20 | C23 | H233 | 109.5° | 111.1° |
| H231 | C23 | H232 | 109.4° | 108.6° |
| H231 | C23 | H233 | 109.5° | 108.6° |
| H232 | C23 | H233 | 109.5° | 107.0° |
| H19 | C19 | C18 | 119.8° | 119.4° |
| C19 | C18 | H18 | 119.9° | 119.2° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| H18 | C18 | C17 | 119.9° | 120.8° |
| C18 | C17 | CL1 | 121.7° | 119.9° |
| C18 | C17 | C16 | 119.1° | 120.0° |
| CL1 | C17 | C16 | 119.2° | 120.1° |
| C17 | C16 | H16 | 118.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | H8 | H1 | 84.9° | 118.7° |
| C6 | C1 | H8 | C2 | 179.5° | 122.7° |
| C6 | C1 | H1 | C2 | 180.0° | 122.9° |
| C6 | C1 | C2 | C3 | 27.2° | 54.8° |
| C6 | C1 | C2 | H2 | 152.7° | 176.7° |
| C6 | C1 | C2 | H10 | 154.0° | 67.0° |
| C1 | C6 | C5 | C4 | 37.1° | 54.3° |
| C1 | C6 | C5 | H4 | 142.8° | 176.1° |
| C1 | C6 | C5 | H5 | 142.9° | 66.9° |
| C1 | C6 | C5 | H7 | 179.8° | 121.8° |
| C1 | C6 | C5 | H6 | 180.0° | 121.2° |
| C1 | C6 | H7 | H6 | 61.1° | 118.5° |
| H8 | C1 | H1 | C2 | 84.7° | 118.5° |
| H8 | C1 | C2 | C3 | 153.2° | 66.5° |
| H8 | C1 | C2 | H2 | 26.8° | 55.3° |
| H8 | C1 | C2 | H10 | 25.5° | 171.7° |
| H8 | C1 | C6 | C5 | 159.6° | 66.9° |
| H8 | C1 | C6 | H7 | 20.6° | 54.9° |
| H8 | C1 | C6 | H6 | 20.4° | 171.9° |
| H1 | C1 | C2 | C3 | 152.7° | 176.5° |
| H1 | C1 | C2 | H2 | 27.3° | 61.6° |
| H1 | C1 | C2 | H10 | 26.0° | 54.7° |
| H1 | C1 | C6 | C5 | 159.1° | 176.1° |
| H1 | C1 | C6 | H7 | 21.1° | 62.1° |
| H1 | C1 | C6 | H6 | 20.9° | 54.9° |
| C1 | C2 | C3 | H2 | 180.0° | 121.6° |
| C1 | C2 | C3 | H10 | 178.8° | 121.4° |
| C1 | C2 | H2 | H10 | 122.3° | 118.1° |
| C1 | C2 | C3 | N11 | 180.0° | 176.9° |
| C1 | C2 | C3 | H3 | 60.8° | 66.6° |
| C1 | C2 | C3 | C4 | 50.4° | 55.1° |
| C2 | C1 | C6 | C5 | 20.8° | 54.4° |
| C2 | C1 | C6 | H7 | 158.9° | 176.2° |
| C2 | C1 | C6 | H6 | 159.2° | 66.8° |
| C3 | C2 | H2 | H10 | 57.7° | 119.2° |
| C2 | C3 | N11 | H3 | 125.3° | 118.7° |
| C2 | C3 | N11 | C4 | 124.0° | 122.6° |
| C2 | C3 | H3 | C4 | 120.2° | 122.5° |
| C2 | C3 | C4 | H41 | 58.7° | 66.3° |
| C2 | C3 | C4 | H42 | 177.1° | 176.8° |
| C2 | C3 | C4 | C5 | 61.4° | 55.1° |
| C2 | C3 | N11 | C7 | 157.4° | 118.7° |
| C2 | C3 | N11 | C10 | 83.4° | 55.7° |
| H2 | C2 | C3 | N11 | 0.0° | 61.5° |
| H2 | C2 | C3 | H3 | 119.2° | 55.0° |
| H2 | C2 | C3 | C4 | 129.5° | 176.7° |
| H10 | C2 | C3 | N11 | 1.3° | 55.5° |
| H10 | C2 | C3 | H3 | 118.0° | 172.0° |
| H10 | C2 | C3 | C4 | 130.8° | 66.3° |
| N11 | C3 | H3 | C4 | 126.1° | 118.8° |
| N11 | C3 | C4 | H41 | 59.0° | 55.5° |
| N11 | C3 | C4 | H42 | 59.4° | 61.4° |
| N11 | C3 | C4 | C5 | 179.1° | 176.9° |
| C3 | N11 | C7 | C10 | 129.5° | 174.8° |
| C3 | N11 | C7 | O15 | 50.3° | 2.4° |
| C3 | N11 | C7 | C8 | 130.0° | 175.6° |
| C3 | N11 | C10 | C9 | 119.3° | 168.7° |
| C3 | N11 | C10 | H101 | 120.7° | 46.6° |
| C3 | N11 | C10 | H102 | 3.5° | 72.8° |
| H3 | C3 | C4 | H41 | 176.8° | 172.0° |
| H3 | C3 | C4 | H42 | 58.3° | 55.1° |
| H3 | C3 | C4 | C5 | 63.2° | 66.6° |
| H3 | C3 | N11 | C7 | 32.1° | 0.0° |
| H3 | C3 | N11 | C10 | 151.3° | 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 | H4 | 123.6° | 176.5° |
| C3 | C4 | C5 | H5 | 123.7° | 66.5° |
| C3 | C4 | C5 | C6 | 56.3° | 54.7° |
| C4 | C3 | N11 | C7 | 78.5° | 118.7° |
| C4 | C3 | N11 | C10 | 40.7° | 66.9° |
| H41 | C4 | H42 | C5 | 121.1° | 118.2° |
| H41 | C4 | C5 | H4 | 116.4° | 54.8° |
| H41 | C4 | C5 | H5 | 116.3° | 171.7° |
| H41 | C4 | C5 | C6 | 63.7° | 67.0° |
| H42 | C4 | C5 | H4 | 2.1° | 61.6° |
| H42 | C4 | C5 | H5 | 2.2° | 55.4° |
| H42 | C4 | C5 | C6 | 177.8° | 176.6° |
| C4 | C5 | H4 | H5 | 119.3° | 118.5° |
| C4 | C5 | H4 | C6 | 179.8° | 122.9° |
| C4 | C5 | H5 | C6 | 180.0° | 122.6° |
| C4 | C5 | C6 | H7 | 142.7° | 176.1° |
| C4 | C5 | C6 | H6 | 142.9° | 66.9° |
| H4 | C5 | H5 | C6 | 119.2° | 118.7° |
| H4 | C5 | C6 | H7 | 37.5° | 62.1° |
| H4 | C5 | C6 | H6 | 37.2° | 54.9° |
| H5 | C5 | C6 | H7 | 37.3° | 54.9° |
| H5 | C5 | C6 | H6 | 37.1° | 171.9° |
| C5 | C6 | H7 | H6 | 119.1° | 118.5° |
| N11 | C7 | O15 | C8 | 179.7° | 177.6° |
| N11 | C7 | C8 | C9 | 1.1° | 15.0° |
| N11 | C7 | C8 | H81 | 121.1° | 136.9° |
| N11 | C7 | C8 | H82 | 117.2° | 103.1° |
| C7 | N11 | C10 | C9 | 0.2° | 16.3° |
| C7 | N11 | C10 | H101 | 119.8° | 138.4° |
| C7 | N11 | C10 | H102 | 123.0° | 102.2° |
| O15 | C7 | C8 | C9 | 179.2° | 167.0° |
| O15 | C7 | C8 | H81 | 59.2° | 45.0° |
| O15 | C7 | C8 | H82 | 62.5° | 74.9° |
| O15 | C7 | N11 | C10 | 179.8° | 177.2° |
| C7 | C8 | C9 | H81 | 120.0° | 119.8° |
| C7 | C8 | C9 | H82 | 118.3° | 116.0° |
| C7 | C8 | H81 | H82 | 118.4° | 118.9° |
| C7 | C8 | C9 | C12 | 112.3° | 92.5° |
| C7 | C8 | C9 | H9 | 125.4° | 148.3° |
| C7 | C8 | C9 | C10 | 1.2° | 24.3° |
| C8 | C7 | N11 | C10 | 0.5° | 0.8° |
| C9 | C8 | H81 | H82 | 118.4° | 124.8° |
| C8 | C9 | C12 | H9 | 121.9° | 122.9° |
| C8 | C9 | C12 | C10 | 113.9° | 114.1° |
| C8 | C9 | H9 | C10 | 119.3° | 119.4° |
| C8 | C9 | C10 | H101 | 119.2° | 144.0° |
| C8 | C9 | C10 | H102 | 123.6° | 91.0° |
| C8 | C9 | C10 | N11 | 0.8° | 24.6° |
| C8 | C9 | C12 | N13 | 95.6° | 153.1° |
| C8 | C9 | C12 | O14 | 81.2° | 27.1° |
| H81 | C8 | C9 | C12 | 7.7° | 27.3° |
| H81 | C8 | C9 | H9 | 114.6° | 91.9° |
| H81 | C8 | C9 | C10 | 121.2° | 144.1° |
| H82 | C8 | C9 | C12 | 129.4° | 151.5° |
| H82 | C8 | C9 | H9 | 7.1° | 32.3° |
| H82 | C8 | C9 | C10 | 117.1° | 91.7° |
| C12 | C9 | H9 | C10 | 118.9° | 120.4° |
| C12 | C9 | C10 | H101 | 124.3° | 27.3° |
| C12 | C9 | C10 | H102 | 7.0° | 152.3° |
| C12 | C9 | C10 | N11 | 115.7° | 92.0° |
| C9 | C12 | N13 | O14 | 176.5° | 179.8° |
| C9 | C12 | N13 | HN13 | 22.8° | 0.0° |
| C9 | C12 | N13 | C15 | 157.2° | 180.0° |
| H9 | C9 | C10 | H101 | 2.4° | 91.9° |
| H9 | C9 | C10 | H102 | 114.9° | 33.1° |
| H9 | C9 | C10 | N11 | 122.4° | 148.7° |
| H9 | C9 | C12 | N13 | 26.4° | 30.2° |
| H9 | C9 | C12 | O14 | 156.8° | 150.0° |
| C9 | C10 | H101 | H102 | 123.1° | 125.9° |
| C9 | C10 | H101 | N11 | 113.7° | 115.9° |
| C9 | C10 | H102 | N11 | 115.9° | 113.4° |
| C10 | C9 | C12 | N13 | 150.5° | 92.7° |
| C10 | C9 | C12 | O14 | 32.7° | 87.0° |
| H101 | C10 | H102 | N11 | 122.1° | 119.4° |
| C12 | N13 | HN13 | C15 | 180.0° | 180.0° |
| C12 | N13 | C15 | C20 | 147.3° | 150.0° |
| C12 | N13 | C15 | C16 | 32.7° | 30.0° |
| O14 | C12 | N13 | HN13 | 160.7° | 179.7° |
| O14 | C12 | N13 | C15 | 19.3° | 0.2° |
| HN13 | N13 | C15 | C20 | 32.7° | 30.0° |
| HN13 | N13 | C15 | C16 | 147.3° | 150.0° |
| N13 | C15 | C20 | C16 | 180.0° | 180.0° |
| N13 | C15 | C20 | C19 | 179.8° | 180.0° |
| N13 | C15 | C20 | C23 | 0.2° | 0.0° |
| N13 | C15 | C16 | C17 | 179.8° | 180.0° |
| N13 | C15 | C16 | H16 | 0.2° | 0.0° |
| C15 | C20 | C19 | C23 | 180.0° | 180.0° |
| C15 | C20 | C23 | H231 | 76.4° | 18.8° |
| C15 | C20 | C23 | H232 | 43.6° | 139.3° |
| C15 | C20 | C23 | H233 | 163.6° | 101.7° |
| C15 | C20 | C19 | H19 | 179.9° | 180.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C15 | C16 | C17 | 0.2° | 0.0° |
| C20 | C15 | C16 | H16 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 0.2° | 0.0° |
| C16 | C15 | C20 | C23 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | CL1 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C19 | C20 | C23 | H231 | 103.6° | 161.2° |
| C19 | C20 | C23 | H232 | 136.4° | 40.7° |
| C19 | C20 | C23 | H233 | 16.4° | 78.3° |
| C20 | C19 | H19 | C18 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C23 | H231 | H232 | 120.0° | 122.0° |
| C20 | C23 | H231 | H233 | 120.0° | 122.0° |
| C20 | C23 | H232 | H233 | 120.0° | 121.5° |
| C23 | C20 | C19 | H19 | 0.1° | 0.0° |
| C23 | C20 | C19 | C18 | 180.0° | 180.0° |
| H231 | C23 | H232 | H233 | 120.0° | 117.1° |
| H19 | C19 | C18 | H18 | 0.3° | 0.0° |
| H19 | C19 | C18 | C17 | 179.7° | 180.0° |
| C19 | C18 | H18 | C17 | 180.0° | 179.9° |
| C19 | C18 | C17 | CL1 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| H18 | C18 | C17 | CL1 | 0.4° | 0.0° |
| H18 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C17 | CL1 | C16 | 179.9° | 180.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| CL1 | C17 | C16 | H16 | 0.1° | 0.0° |
