468
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 | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.60Å | |
| 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 | 1.60Å | |
| 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 | 1.41Å | |
| C7 | O15 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.40Å | |
| C8 | C9 | sing | 1.52Å | 1.42Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C12 | sing | 1.52Å | 1.49Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.52Å | 1.59Å | |
| 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 | 1.49Å | |
| C12 | O14 | doub | 1.23Å | 1.19Å | |
| N13 | HN13 | sing | 1.02Å | 1.00Å | |
| N13 | C15 | sing | 1.42Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.50Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.52Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C19 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C18 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C17 | C16 | sing | 1.39Å | 1.61Å | Aromatic |
| C17 | CL1 | sing | 1.73Å | 1.77Å | |
| C16 | C23 | sing | 1.50Å | 1.51Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C23 | H233 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | H8 | 121.9° | 109.5° |
| C6 | C1 | H1 | 122.1° | 109.7° |
| C6 | C1 | C2 | 115.9° | 111.7° |
| C1 | C6 | C5 | 115.9° | 111.7° |
| C1 | C6 | H7 | 122.5° | 109.7° |
| C1 | C6 | H6 | 122.0° | 109.4° |
| H8 | C1 | H1 | 0.2° | 106.9° |
| H8 | C1 | C2 | 122.2° | 109.4° |
| H1 | C1 | C2 | 122.1° | 109.6° |
| C1 | C2 | C3 | 118.7° | 111.3° |
| C1 | C2 | H2 | 120.7° | 109.6° |
| C1 | C2 | H10 | 120.6° | 109.4° |
| C3 | C2 | H2 | 120.7° | 110.0° |
| C3 | C2 | H10 | 120.7° | 110.0° |
| C2 | C3 | N11 | 99.4° | 109.9° |
| C2 | C3 | H3 | 119.4° | 109.8° |
| C2 | C3 | C4 | 111.8° | 111.2° |
| H2 | C2 | H10 | 0.5° | 106.5° |
| N11 | C3 | H3 | 109.8° | 106.3° |
| N11 | C3 | C4 | 121.0° | 109.9° |
| C3 | N11 | C7 | 107.9° | 125.3° |
| C3 | N11 | C10 | 121.1° | 121.4° |
| H3 | C3 | C4 | 96.9° | 109.8° |
| C3 | C4 | H41 | 110.7° | 110.0° |
| C3 | C4 | H42 | 111.6° | 110.0° |
| C3 | C4 | C5 | 105.7° | 111.4° |
| H41 | C4 | H42 | 106.6° | 106.5° |
| H41 | C4 | C5 | 110.7° | 109.4° |
| H42 | C4 | C5 | 111.5° | 109.6° |
| C4 | C5 | H4 | 122.4° | 109.6° |
| C4 | C5 | H5 | 122.1° | 109.4° |
| C4 | C5 | C6 | 115.8° | 111.7° |
| H4 | C5 | H5 | 0.4° | 106.9° |
| H4 | C5 | C6 | 121.8° | 109.7° |
| H5 | C5 | C6 | 122.1° | 109.4° |
| C5 | C6 | H7 | 121.6° | 109.7° |
| C5 | C6 | H6 | 122.1° | 109.3° |
| H7 | C6 | H6 | 0.6° | 107.0° |
| N11 | C7 | O15 | 128.2° | 128.2° |
| N11 | C7 | C8 | 113.3° | 107.3° |
| C7 | N11 | C10 | 105.2° | 113.1° |
| O15 | C7 | C8 | 118.5° | 124.5° |
| C7 | C8 | C9 | 113.3° | 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 | 108.0° | 108.9° |
| C8 | C9 | H9 | 111.3° | 113.3° |
| C8 | C9 | C10 | 106.2° | 105.0° |
| H81 | C8 | H82 | 112.5° | 109.8° |
| C12 | C9 | H9 | 111.8° | 107.2° |
| C12 | C9 | C10 | 105.7° | 109.1° |
| C9 | C12 | N13 | 110.1° | 111.1° |
| C9 | C12 | O14 | 120.6° | 120.8° |
| H9 | C9 | C10 | 113.4° | 113.2° |
| C9 | C10 | H101 | 112.1° | 113.9° |
| C9 | C10 | H102 | 113.6° | 111.6° |
| C9 | C10 | N11 | 101.9° | 103.9° |
| H101 | C10 | H102 | 103.8° | 109.8° |
| H101 | C10 | N11 | 112.1° | 109.7° |
| H102 | C10 | N11 | 113.7° | 107.7° |
| N13 | C12 | O14 | 129.2° | 128.1° |
| C12 | N13 | HN13 | 119.2° | 117.1° |
| C12 | N13 | C15 | 121.6° | 127.5° |
| HN13 | N13 | C15 | 119.2° | 115.4° |
| N13 | C15 | C16 | 110.5° | 120.4° |
| N13 | C15 | C20 | 130.9° | 118.3° |
| C16 | C15 | C20 | 118.7° | 121.3° |
| C15 | C16 | C17 | 118.8° | 119.4° |
| C15 | C16 | C23 | 122.1° | 120.1° |
| C15 | C20 | C19 | 121.8° | 119.3° |
| C15 | C20 | H20 | 119.1° | 121.4° |
| C19 | C20 | H20 | 119.1° | 119.3° |
| C20 | C19 | C18 | 121.0° | 120.0° |
| C20 | C19 | H19 | 119.5° | 120.0° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C19 | C18 | C17 | 120.6° | 120.0° |
| C19 | C18 | H18 | 119.7° | 119.1° |
| C17 | C18 | H18 | 119.7° | 120.9° |
| C18 | C17 | C16 | 119.2° | 120.0° |
| C18 | C17 | CL1 | 117.1° | 118.5° |
| C16 | C17 | CL1 | 123.7° | 121.5° |
| C17 | C16 | C23 | 119.1° | 120.5° |
| C16 | C23 | H231 | 109.5° | 110.0° |
| C16 | C23 | H232 | 109.5° | 111.0° |
| C16 | C23 | H233 | 109.4° | 110.9° |
| H231 | C23 | H232 | 109.5° | 108.8° |
| H231 | C23 | H233 | 109.5° | 108.8° |
| H232 | C23 | H233 | 109.5° | 107.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | H8 | H1 | 136.9° | 118.7° |
| C6 | C1 | H8 | C2 | 179.8° | 122.7° |
| C6 | C1 | H1 | C2 | 180.0° | 122.9° |
| C6 | C1 | C2 | C3 | 26.6° | 54.8° |
| C6 | C1 | C2 | H2 | 153.4° | 176.7° |
| C6 | C1 | C2 | H10 | 154.0° | 67.0° |
| C1 | C6 | C5 | C4 | 35.6° | 54.3° |
| C1 | C6 | C5 | H4 | 144.6° | 176.1° |
| C1 | C6 | C5 | H5 | 144.4° | 66.9° |
| C1 | C6 | C5 | H7 | 179.5° | 121.8° |
| C1 | C6 | C5 | H6 | 180.0° | 121.2° |
| C1 | C6 | H7 | H6 | 44.2° | 118.5° |
| H8 | C1 | H1 | C2 | 136.9° | 118.5° |
| H8 | C1 | C2 | C3 | 153.2° | 66.5° |
| H8 | C1 | C2 | H2 | 26.8° | 55.3° |
| H8 | C1 | C2 | H10 | 26.2° | 171.7° |
| H8 | C1 | C6 | C5 | 160.8° | 66.9° |
| H8 | C1 | C6 | H7 | 18.8° | 54.9° |
| H8 | C1 | C6 | H6 | 19.3° | 171.9° |
| H1 | C1 | C2 | C3 | 153.4° | 176.5° |
| H1 | C1 | C2 | H2 | 26.6° | 61.6° |
| H1 | C1 | C2 | H10 | 26.0° | 54.7° |
| H1 | C1 | C6 | C5 | 160.9° | 176.1° |
| H1 | C1 | C6 | H7 | 18.6° | 62.1° |
| H1 | C1 | C6 | H6 | 19.1° | 54.9° |
| C1 | C2 | C3 | H2 | 180.0° | 121.6° |
| C1 | C2 | C3 | H10 | 179.4° | 121.4° |
| C1 | C2 | H2 | H10 | 89.1° | 118.1° |
| C1 | C2 | C3 | N11 | 179.8° | 176.9° |
| C1 | C2 | C3 | H3 | 61.0° | 66.6° |
| C1 | C2 | C3 | C4 | 50.9° | 55.1° |
| C2 | C1 | C6 | C5 | 19.1° | 54.4° |
| C2 | C1 | C6 | H7 | 161.4° | 176.2° |
| C2 | C1 | C6 | H6 | 160.9° | 66.8° |
| C3 | C2 | H2 | H10 | 91.0° | 119.2° |
| C2 | C3 | N11 | H3 | 126.1° | 118.7° |
| C2 | C3 | N11 | C4 | 122.5° | 122.6° |
| C2 | C3 | H3 | C4 | 119.8° | 122.5° |
| C2 | C3 | C4 | H41 | 57.9° | 66.3° |
| C2 | C3 | C4 | H42 | 176.5° | 176.8° |
| C2 | C3 | C4 | C5 | 62.1° | 55.1° |
| C2 | C3 | N11 | C7 | 156.7° | 118.7° |
| C2 | C3 | N11 | C10 | 82.3° | 55.7° |
| H2 | C2 | C3 | N11 | 0.1° | 61.5° |
| H2 | C2 | C3 | H3 | 119.0° | 55.0° |
| H2 | C2 | C3 | C4 | 129.1° | 176.7° |
| H10 | C2 | C3 | N11 | 0.8° | 55.5° |
| H10 | C2 | C3 | H3 | 118.4° | 172.0° |
| H10 | C2 | C3 | C4 | 129.7° | 66.3° |
| N11 | C3 | H3 | C4 | 126.5° | 118.8° |
| N11 | C3 | C4 | H41 | 58.5° | 55.5° |
| N11 | C3 | C4 | H42 | 60.1° | 61.4° |
| N11 | C3 | C4 | C5 | 178.5° | 176.9° |
| C3 | N11 | C7 | C10 | 130.5° | 174.8° |
| C3 | N11 | C7 | O15 | 48.9° | 2.4° |
| C3 | N11 | C7 | C8 | 131.3° | 175.6° |
| C3 | N11 | C10 | C9 | 122.2° | 168.7° |
| C3 | N11 | C10 | H101 | 117.8° | 46.6° |
| C3 | N11 | C10 | H102 | 0.5° | 72.8° |
| H3 | C3 | C4 | H41 | 176.6° | 172.0° |
| H3 | C3 | C4 | H42 | 58.0° | 55.1° |
| H3 | C3 | C4 | C5 | 63.4° | 66.6° |
| H3 | C3 | N11 | C7 | 30.6° | 0.0° |
| H3 | C3 | N11 | C10 | 151.6° | 174.4° |
| C3 | C4 | H41 | H42 | 121.5° | 119.1° |
| C3 | C4 | H41 | C5 | 117.0° | 122.6° |
| C3 | C4 | H42 | C5 | 118.0° | 122.7° |
| C3 | C4 | C5 | H4 | 123.6° | 176.5° |
| C3 | C4 | C5 | H5 | 123.4° | 66.5° |
| C3 | C4 | C5 | C6 | 56.6° | 54.7° |
| C4 | C3 | N11 | C7 | 80.8° | 118.7° |
| C4 | C3 | N11 | C10 | 40.2° | 66.9° |
| H41 | C4 | H42 | C5 | 121.0° | 118.2° |
| H41 | C4 | C5 | H4 | 116.4° | 54.8° |
| H41 | C4 | C5 | H5 | 116.6° | 171.7° |
| H41 | C4 | C5 | C6 | 63.4° | 67.0° |
| H42 | C4 | C5 | H4 | 2.2° | 61.6° |
| H42 | C4 | C5 | H5 | 1.9° | 55.4° |
| H42 | C4 | C5 | C6 | 178.1° | 176.6° |
| C4 | C5 | H4 | H5 | 34.1° | 118.5° |
| C4 | C5 | H4 | C6 | 179.7° | 122.9° |
| C4 | C5 | H5 | C6 | 180.0° | 122.6° |
| C4 | C5 | C6 | H7 | 144.9° | 176.1° |
| C4 | C5 | C6 | H6 | 144.4° | 66.9° |
| H4 | C5 | H5 | C6 | 33.9° | 118.7° |
| H4 | C5 | C6 | H7 | 34.9° | 62.1° |
| H4 | C5 | C6 | H6 | 35.4° | 54.9° |
| H5 | C5 | C6 | H7 | 35.2° | 54.9° |
| H5 | C5 | C6 | H6 | 35.6° | 171.9° |
| C5 | C6 | H7 | H6 | 136.3° | 118.5° |
| N11 | C7 | O15 | C8 | 179.8° | 177.6° |
| N11 | C7 | C8 | C9 | 1.6° | 15.0° |
| N11 | C7 | C8 | H81 | 121.6° | 136.9° |
| N11 | C7 | C8 | H82 | 116.7° | 103.1° |
| C7 | N11 | C10 | C9 | 0.2° | 16.3° |
| C7 | N11 | C10 | H101 | 119.8° | 138.4° |
| C7 | N11 | C10 | H102 | 122.8° | 102.2° |
| O15 | C7 | C8 | C9 | 178.6° | 167.0° |
| O15 | C7 | C8 | H81 | 58.6° | 45.0° |
| O15 | C7 | C8 | H82 | 63.1° | 74.9° |
| O15 | C7 | N11 | C10 | 179.4° | 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 | 111.4° | 92.5° |
| C7 | C8 | C9 | H9 | 125.5° | 148.3° |
| C7 | C8 | C9 | C10 | 1.6° | 24.3° |
| C8 | C7 | N11 | C10 | 0.8° | 0.8° |
| C9 | C8 | H81 | H82 | 118.4° | 124.8° |
| C8 | C9 | C12 | H9 | 122.8° | 122.9° |
| C8 | C9 | C12 | C10 | 113.4° | 114.1° |
| C8 | C9 | H9 | C10 | 119.7° | 119.4° |
| C8 | C9 | C10 | H101 | 119.0° | 144.0° |
| C8 | C9 | C10 | H102 | 123.7° | 91.0° |
| C8 | C9 | C10 | N11 | 1.0° | 24.6° |
| C8 | C9 | C12 | N13 | 108.0° | 93.1° |
| C8 | C9 | C12 | O14 | 67.4° | 87.1° |
| H81 | C8 | C9 | C12 | 8.6° | 27.3° |
| H81 | C8 | C9 | H9 | 114.5° | 91.9° |
| H81 | C8 | C9 | C10 | 121.6° | 144.1° |
| H82 | C8 | C9 | C12 | 130.3° | 151.5° |
| H82 | C8 | C9 | H9 | 7.2° | 32.3° |
| H82 | C8 | C9 | C10 | 116.7° | 91.7° |
| C12 | C9 | H9 | C10 | 119.4° | 120.4° |
| C12 | C9 | C10 | H101 | 126.4° | 27.3° |
| C12 | C9 | C10 | H102 | 9.1° | 152.3° |
| C12 | C9 | C10 | N11 | 113.6° | 92.0° |
| C9 | C12 | N13 | O14 | 174.9° | 179.8° |
| C9 | C12 | N13 | HN13 | 14.7° | 0.1° |
| C9 | C12 | N13 | C15 | 165.3° | 180.0° |
| H9 | C9 | C10 | H101 | 3.6° | 91.9° |
| H9 | C9 | C10 | H102 | 113.7° | 33.1° |
| H9 | C9 | C10 | N11 | 123.6° | 148.7° |
| H9 | C9 | C12 | N13 | 14.7° | 29.8° |
| H9 | C9 | C12 | O14 | 169.9° | 150.0° |
| C9 | C10 | H101 | H102 | 123.0° | 125.9° |
| C9 | C10 | H101 | N11 | 113.9° | 115.9° |
| C9 | C10 | H102 | N11 | 116.0° | 113.4° |
| C10 | C9 | C12 | N13 | 138.6° | 152.8° |
| C10 | C9 | C12 | O14 | 46.0° | 27.1° |
| H101 | C10 | H102 | N11 | 122.0° | 119.4° |
| C12 | N13 | HN13 | C15 | 180.0° | 179.9° |
| C12 | N13 | C15 | C16 | 140.3° | 180.0° |
| C12 | N13 | C15 | C20 | 39.9° | 0.1° |
| O14 | C12 | N13 | HN13 | 170.4° | 179.8° |
| O14 | C12 | N13 | C15 | 9.6° | 0.2° |
| HN13 | N13 | C15 | C16 | 39.7° | 0.0° |
| HN13 | N13 | C15 | C20 | 140.1° | 180.0° |
| N13 | C15 | C16 | C20 | 179.8° | 180.0° |
| N13 | C15 | C20 | C19 | 179.9° | 180.0° |
| N13 | C15 | C20 | H20 | 0.1° | 0.0° |
| N13 | C15 | C16 | C17 | 179.8° | 180.0° |
| N13 | C15 | C16 | C23 | 0.3° | 0.0° |
| C16 | C15 | C20 | C19 | 0.2° | 0.0° |
| C16 | C15 | C20 | H20 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C15 | C16 | C17 | C23 | 180.0° | 179.9° |
| C15 | C16 | C17 | CL1 | 180.0° | 180.0° |
| C15 | C16 | C23 | H231 | 76.7° | 153.7° |
| C15 | C16 | C23 | H232 | 43.3° | 33.1° |
| C15 | C16 | C23 | H233 | 163.3° | 85.8° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C15 | C20 | C19 | H19 | 179.8° | 180.0° |
| C20 | C15 | C16 | C17 | 0.0° | 0.1° |
| C20 | C15 | C16 | C23 | 180.0° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| H20 | C20 | C19 | C18 | 179.8° | 180.0° |
| H20 | C20 | C19 | H19 | 0.2° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.1° |
| C19 | C18 | C17 | CL1 | 179.9° | 180.0° |
| H19 | C19 | C18 | C17 | 179.9° | 180.0° |
| H19 | C19 | C18 | H18 | 0.1° | 0.0° |
| C18 | C17 | C16 | CL1 | 179.8° | 179.9° |
| C18 | C17 | C16 | C23 | 179.7° | 180.0° |
| H18 | C18 | C17 | C16 | 179.7° | 179.9° |
| H18 | C18 | C17 | CL1 | 0.1° | 0.0° |
| C17 | C16 | C23 | H231 | 103.3° | 26.4° |
| C17 | C16 | C23 | H232 | 136.7° | 146.9° |
| C17 | C16 | C23 | H233 | 16.7° | 94.1° |
| CL1 | C17 | C16 | C23 | 0.1° | 0.1° |
| C16 | C23 | H231 | H232 | 120.0° | 121.8° |
| C16 | C23 | H231 | H233 | 120.0° | 121.8° |
| C16 | C23 | H232 | H233 | 120.0° | 121.3° |
| H231 | C23 | H232 | H233 | 120.0° | 117.5° |
