485
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.34Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | N10 | sing | 1.47Å | 1.51Å | |
| C9 | C11 | sing | 1.51Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| N10 | H101 | sing | 1.01Å | 1.02Å | |
| N10 | H102 | sing | 1.01Å | 1.02Å | |
| C11 | O12 | doub | 1.21Å | 1.19Å | |
| C11 | N13 | sing | 1.35Å | 1.34Å | |
| N13 | C14 | sing | 1.47Å | 1.52Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.51Å | 1.59Å | |
| C14 | C18 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | O16 | sing | 1.34Å | 1.40Å | |
| C15 | O17 | doub | 1.21Å | 1.27Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | O23 | sing | 1.42Å | 1.51Å | |
| C18 | H18 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | O24 | sing | 1.43Å | 1.41Å | |
| C19 | H19 | sing | 1.09Å | 1.12Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | O25 | sing | 1.43Å | 1.40Å | |
| C20 | H20 | sing | 1.09Å | 1.11Å | |
| C21 | C22 | sing | 1.53Å | 1.59Å | |
| C21 | O26 | sing | 1.43Å | 1.44Å | |
| C21 | H21 | sing | 1.09Å | 1.11Å | |
| C22 | O23 | sing | 1.43Å | 1.48Å | |
| C22 | C27 | sing | 1.53Å | 1.55Å | |
| C22 | H2 | sing | 1.09Å | 1.11Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | H1 | 119.8° | 106.8° |
| O1 | C2 | C3 | 119.8° | 120.1° |
| O1 | C2 | C7 | 119.1° | 120.0° |
| C3 | C2 | C7 | 121.0° | 119.9° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C2 | C3 | H3 | 119.2° | 120.0° |
| C2 | C7 | C6 | 120.6° | 120.0° |
| C2 | C7 | H7 | 120.3° | 120.0° |
| C4 | C3 | H3 | 121.6° | 120.1° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | H4 | 121.1° | 120.0° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C4 | C5 | C8 | 120.4° | 119.9° |
| C6 | C5 | C8 | 119.5° | 119.9° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C5 | C6 | H6 | 121.8° | 120.0° |
| C5 | C8 | C9 | 114.5° | 109.5° |
| C5 | C8 | H81 | 110.4° | 109.5° |
| C5 | C8 | H82 | 110.3° | 109.4° |
| C7 | C6 | H6 | 118.7° | 120.0° |
| C6 | C7 | H7 | 119.1° | 120.0° |
| C9 | C8 | H81 | 110.4° | 109.5° |
| C9 | C8 | H82 | 110.4° | 109.5° |
| C8 | C9 | N10 | 112.4° | 109.4° |
| C8 | C9 | C11 | 109.6° | 109.5° |
| C8 | C9 | H9 | 108.4° | 109.5° |
| H81 | C8 | H82 | 99.9° | 109.5° |
| N10 | C9 | C11 | 112.4° | 109.4° |
| N10 | C9 | H9 | 105.3° | 109.5° |
| C9 | N10 | H101 | 112.5° | 106.7° |
| C9 | N10 | H102 | 111.1° | 106.7° |
| C11 | C9 | H9 | 108.5° | 109.5° |
| C9 | C11 | O12 | 120.4° | 120.0° |
| C9 | C11 | N13 | 116.8° | 119.9° |
| H101 | N10 | H102 | 111.1° | 106.7° |
| O12 | C11 | N13 | 122.8° | 120.0° |
| C11 | N13 | C14 | 126.8° | 119.9° |
| C11 | N13 | H13 | 109.4° | 120.1° |
| C14 | N13 | H13 | 123.8° | 120.0° |
| N13 | C14 | C15 | 112.7° | 109.5° |
| N13 | C14 | C18 | 109.1° | 109.4° |
| N13 | C14 | H14 | 109.0° | 109.5° |
| C15 | C14 | C18 | 113.6° | 109.5° |
| C15 | C14 | H14 | 104.1° | 109.5° |
| C14 | C15 | O16 | 113.4° | 120.0° |
| C14 | C15 | O17 | 122.8° | 120.0° |
| C18 | C14 | H14 | 108.1° | 109.5° |
| C14 | C18 | C19 | 111.8° | 109.3° |
| C14 | C18 | O23 | 111.0° | 109.5° |
| C14 | C18 | H18 | 106.1° | 109.4° |
| O16 | C15 | O17 | 123.9° | 120.0° |
| C15 | O16 | H16 | 113.4° | 120.0° |
| C19 | C18 | O23 | 107.0° | 109.8° |
| C19 | C18 | H18 | 110.2° | 109.3° |
| C18 | C19 | C20 | 110.1° | 109.0° |
| C18 | C19 | O24 | 109.6° | 109.6° |
| C18 | C19 | H19 | 108.9° | 109.5° |
| O23 | C18 | H18 | 111.0° | 109.5° |
| C18 | O23 | C22 | 115.9° | 107.6° |
| C20 | C19 | O24 | 109.1° | 109.6° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| C19 | C20 | C21 | 112.0° | 108.6° |
| C19 | C20 | O25 | 106.9° | 109.6° |
| C19 | C20 | H20 | 109.6° | 109.6° |
| O24 | C19 | H19 | 109.8° | 109.5° |
| C19 | O24 | H24 | 109.6° | 106.9° |
| C21 | C20 | O25 | 109.8° | 109.7° |
| C21 | C20 | H20 | 106.7° | 109.7° |
| C20 | C21 | C22 | 109.5° | 109.0° |
| C20 | C21 | O26 | 106.6° | 109.6° |
| C20 | C21 | H21 | 111.6° | 109.6° |
| O25 | C20 | H20 | 111.9° | 109.6° |
| C20 | O25 | H25 | 106.9° | 106.8° |
| C22 | C21 | O26 | 110.4° | 109.7° |
| C22 | C21 | H21 | 107.9° | 109.5° |
| C21 | C22 | O23 | 106.2° | 109.7° |
| C21 | C22 | C27 | 115.9° | 109.4° |
| C21 | C22 | H2 | 106.6° | 109.4° |
| O26 | C21 | H21 | 110.8° | 109.5° |
| C21 | O26 | H26 | 106.6° | 106.9° |
| O23 | C22 | C27 | 106.9° | 109.4° |
| O23 | C22 | H2 | 115.6° | 109.4° |
| C27 | C22 | H2 | 106.0° | 109.4° |
| C22 | C27 | H271 | 115.9° | 109.5° |
| C22 | C27 | H272 | 109.9° | 109.5° |
| C22 | C27 | H273 | 109.9° | 109.5° |
| H271 | C27 | H272 | 109.9° | 109.5° |
| H271 | C27 | H273 | 109.8° | 109.5° |
| H272 | C27 | H273 | 100.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C7 | 179.8° | 180.0° |
| O1 | C2 | C3 | C4 | 180.0° | 180.0° |
| O1 | C2 | C3 | H3 | 0.0° | 0.1° |
| O1 | C2 | C7 | C6 | 180.0° | 179.7° |
| O1 | C2 | C7 | H7 | 0.0° | 0.0° |
| H1 | O1 | C2 | C3 | 180.0° | 90.0° |
| H1 | O1 | C2 | C7 | 0.2° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.3° |
| C3 | C2 | C7 | H7 | 179.8° | 180.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.0° |
| C7 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C7 | C6 | C5 | 0.0° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | C8 | 179.4° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | C5 | C6 | C8 | 179.7° | 179.7° |
| C4 | C5 | C6 | C7 | 0.2° | 0.6° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C4 | C5 | C8 | C9 | 68.1° | 90.1° |
| C4 | C5 | C8 | H81 | 57.2° | 30.0° |
| C4 | C5 | C8 | H82 | 166.7° | 150.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.7° |
| H4 | C4 | C5 | C8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.5° |
| C5 | C6 | C7 | H7 | 180.0° | 179.7° |
| C6 | C5 | C8 | C9 | 111.6° | 90.2° |
| C6 | C5 | C8 | H81 | 123.1° | 149.7° |
| C6 | C5 | C8 | H82 | 13.7° | 29.7° |
| C8 | C5 | C6 | C7 | 179.4° | 179.7° |
| C8 | C5 | C6 | H6 | 0.5° | 0.2° |
| C5 | C8 | C9 | H81 | 125.3° | 120.0° |
| C5 | C8 | C9 | H82 | 125.2° | 119.9° |
| C5 | C8 | H81 | H82 | 116.2° | 120.0° |
| C5 | C8 | C9 | N10 | 49.6° | 60.1° |
| C5 | C8 | C9 | C11 | 175.3° | NaN° |
| C5 | C8 | C9 | H9 | 66.5° | 60.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.2° |
| C9 | C8 | H81 | H82 | 116.2° | 120.0° |
| C8 | C9 | N10 | C11 | 124.3° | 120.0° |
| C8 | C9 | N10 | H9 | 117.8° | 120.1° |
| C8 | C9 | C11 | H9 | 118.2° | 120.0° |
| C8 | C9 | N10 | H101 | 180.0° | 60.0° |
| C8 | C9 | N10 | H102 | 54.7° | 53.8° |
| C8 | C9 | C11 | O12 | 99.3° | 89.9° |
| C8 | C9 | C11 | N13 | 80.5° | 90.0° |
| H81 | C8 | C9 | N10 | 174.8° | 60.0° |
| H81 | C8 | C9 | C11 | 59.4° | 60.0° |
| H81 | C8 | C9 | H9 | 58.8° | 180.0° |
| H82 | C8 | C9 | N10 | 75.7° | 180.0° |
| H82 | C8 | C9 | C11 | 50.1° | 60.1° |
| H82 | C8 | C9 | H9 | 168.3° | 59.9° |
| N10 | C9 | C11 | H9 | 116.0° | 120.0° |
| C9 | N10 | H101 | H102 | 125.3° | 113.8° |
| N10 | C9 | C11 | O12 | 26.5° | 30.0° |
| N10 | C9 | C11 | N13 | 153.6° | 150.1° |
| C11 | C9 | N10 | H101 | 55.8° | 60.0° |
| C11 | C9 | N10 | H102 | 179.0° | 173.8° |
| C9 | C11 | O12 | N13 | 179.8° | 179.9° |
| C9 | C11 | N13 | C14 | 179.3° | 180.0° |
| C9 | C11 | N13 | H13 | 0.7° | 0.1° |
| H9 | C9 | N10 | H101 | 62.2° | 180.0° |
| H9 | C9 | N10 | H102 | 63.1° | 66.2° |
| H9 | C9 | C11 | O12 | 142.6° | 150.1° |
| H9 | C9 | C11 | N13 | 37.6° | 30.0° |
| O12 | C11 | N13 | C14 | 0.9° | 0.1° |
| O12 | C11 | N13 | H13 | 179.1° | 180.0° |
| C11 | N13 | C14 | H13 | 180.0° | 179.9° |
| C11 | N13 | C14 | C15 | 75.9° | 90.1° |
| C11 | N13 | C14 | C18 | 156.9° | 150.0° |
| C11 | N13 | C14 | H14 | 39.1° | 30.0° |
| N13 | C14 | C15 | C18 | 124.7° | 119.9° |
| N13 | C14 | C15 | H14 | 118.0° | 120.0° |
| N13 | C14 | C18 | H14 | 118.4° | 120.0° |
| N13 | C14 | C15 | O16 | 8.5° | 29.9° |
| N13 | C14 | C15 | O17 | 170.5° | 150.0° |
| N13 | C14 | C18 | C19 | 66.5° | 60.4° |
| N13 | C14 | C18 | O23 | 52.8° | 60.0° |
| N13 | C14 | C18 | H18 | 173.5° | 179.9° |
| H13 | N13 | C14 | C15 | 104.1° | 90.0° |
| H13 | N13 | C14 | C18 | 23.1° | 29.9° |
| H13 | N13 | C14 | H14 | 140.9° | 149.9° |
| C15 | C14 | C18 | H14 | 114.9° | 120.1° |
| C14 | C15 | O16 | O17 | 179.0° | 179.9° |
| C14 | C15 | O16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C18 | C19 | 166.9° | 179.7° |
| C15 | C14 | C18 | O23 | 73.8° | 60.0° |
| C15 | C14 | C18 | H18 | 46.8° | 60.0° |
| C18 | C14 | C15 | O16 | 116.2° | 90.0° |
| C18 | C14 | C15 | O17 | 64.8° | 90.1° |
| C14 | C18 | C19 | O23 | 121.6° | 120.1° |
| C14 | C18 | C19 | H18 | 117.7° | 119.7° |
| C14 | C18 | O23 | H18 | 117.7° | 119.9° |
| C14 | C18 | C19 | C20 | 178.3° | 178.6° |
| C14 | C18 | C19 | O24 | 61.8° | 58.7° |
| C14 | C18 | C19 | H19 | 58.4° | 61.5° |
| C14 | C18 | O23 | C22 | 174.4° | 172.4° |
| H14 | C14 | C15 | O16 | 126.5° | 149.9° |
| H14 | C14 | C15 | O17 | 52.5° | 30.0° |
| H14 | C14 | C18 | C19 | 52.0° | 59.6° |
| H14 | C14 | C18 | O23 | 171.3° | 180.0° |
| H14 | C14 | C18 | H18 | 68.1° | 60.1° |
| O17 | C15 | O16 | H16 | 1.0° | 0.1° |
| C19 | C18 | O23 | H18 | 120.2° | 120.0° |
| C18 | C19 | C20 | O24 | 120.2° | 119.9° |
| C18 | C19 | C20 | H19 | 119.6° | 119.8° |
| C18 | C19 | O24 | H19 | 119.5° | 120.2° |
| C18 | C19 | C20 | C21 | 57.2° | 53.7° |
| C18 | C19 | C20 | O25 | 177.6° | 173.6° |
| C18 | C19 | C20 | H20 | 61.0° | 66.1° |
| C19 | C18 | O23 | C22 | 63.5° | 67.6° |
| C18 | C19 | O24 | H24 | 180.0° | 180.0° |
| O23 | C18 | C19 | C20 | 56.7° | 61.2° |
| O23 | C18 | C19 | O24 | 176.6° | 178.8° |
| O23 | C18 | C19 | H19 | 63.2° | 58.6° |
| C18 | O23 | C22 | C21 | 62.0° | 67.6° |
| C18 | O23 | C22 | C27 | 173.7° | 172.3° |
| C18 | O23 | C22 | H2 | 56.0° | 52.4° |
| H18 | C18 | C19 | C20 | 64.1° | 58.9° |
| H18 | C18 | C19 | O24 | 55.9° | 61.0° |
| H18 | C18 | C19 | H19 | 176.1° | 178.7° |
| H18 | C18 | O23 | C22 | 56.7° | 52.5° |
| C20 | C19 | O24 | H19 | 119.9° | 120.2° |
| C19 | C20 | C21 | O25 | 118.7° | 119.8° |
| C19 | C20 | C21 | H20 | 119.9° | 119.8° |
| C19 | C20 | O25 | H20 | 119.9° | 120.3° |
| C19 | C20 | C21 | C22 | 55.8° | 53.8° |
| C19 | C20 | C21 | O26 | 63.6° | 66.2° |
| C19 | C20 | C21 | H21 | 175.3° | 173.6° |
| C20 | C19 | O24 | H24 | 59.5° | 60.4° |
| C19 | C20 | O25 | H25 | 180.0° | 180.0° |
| O24 | C19 | C20 | C21 | 177.5° | 173.7° |
| O24 | C19 | C20 | O25 | 62.2° | 66.4° |
| O24 | C19 | C20 | H20 | 59.2° | 53.8° |
| H19 | C19 | C20 | C21 | 62.3° | 66.1° |
| H19 | C19 | C20 | O25 | 58.0° | 53.8° |
| H19 | C19 | C20 | H20 | 179.4° | 174.1° |
| H19 | C19 | O24 | H24 | 60.4° | 59.8° |
| C21 | C20 | O25 | H20 | 118.3° | 120.5° |
| C20 | C21 | C22 | O26 | 117.1° | 120.0° |
| C20 | C21 | C22 | H21 | 121.7° | 119.8° |
| C20 | C21 | O26 | H21 | 121.7° | 120.2° |
| C20 | C21 | C22 | O23 | 55.3° | 61.3° |
| C20 | C21 | C22 | C27 | 173.8° | 178.6° |
| C20 | C21 | C22 | H2 | 68.6° | 58.7° |
| C21 | C20 | O25 | H25 | 58.2° | 60.8° |
| C20 | C21 | O26 | H26 | 180.0° | 180.0° |
| O25 | C20 | C21 | C22 | 174.5° | 173.6° |
| O25 | C20 | C21 | O26 | 55.1° | 53.6° |
| O25 | C20 | C21 | H21 | 66.0° | 66.6° |
| H20 | C20 | C21 | C22 | 64.1° | 66.0° |
| H20 | C20 | C21 | O26 | 176.5° | 174.0° |
| H20 | C20 | C21 | H21 | 55.4° | 53.8° |
| H20 | C20 | O25 | H25 | 60.1° | 59.7° |
| C22 | C21 | O26 | H21 | 119.5° | 120.2° |
| C21 | C22 | O23 | C27 | 124.3° | 120.1° |
| C21 | C22 | O23 | H2 | 118.1° | 120.0° |
| C21 | C22 | C27 | H2 | 118.0° | 119.8° |
| C22 | C21 | O26 | H26 | 61.1° | 60.3° |
| C21 | C22 | C27 | H271 | 180.0° | 179.8° |
| C21 | C22 | C27 | H272 | 54.7° | 59.8° |
| C21 | C22 | C27 | H273 | 54.8° | 60.2° |
| O26 | C21 | C22 | O23 | 61.8° | 58.6° |
| O26 | C21 | C22 | C27 | 56.7° | 61.5° |
| O26 | C21 | C22 | H2 | 174.3° | 178.7° |
| H21 | C21 | C22 | O23 | 177.0° | 178.8° |
| H21 | C21 | C22 | C27 | 64.5° | 58.7° |
| H21 | C21 | C22 | H2 | 53.2° | 61.1° |
| H21 | C21 | O26 | H26 | 58.4° | 59.8° |
| O23 | C22 | C27 | H2 | 123.9° | 119.9° |
| O23 | C22 | C27 | H271 | 61.9° | 59.9° |
| O23 | C22 | C27 | H272 | 172.8° | 179.9° |
| O23 | C22 | C27 | H273 | 63.3° | 60.1° |
| C22 | C27 | H271 | H272 | 125.3° | 120.0° |
| C22 | C27 | H271 | H273 | 125.2° | 120.0° |
| C22 | C27 | H272 | H273 | 115.7° | 120.0° |
| H2 | C22 | C27 | H271 | 62.0° | 60.0° |
| H2 | C22 | C27 | H272 | 63.3° | 60.0° |
| H2 | C22 | C27 | H273 | 172.8° | 180.0° |
| H271 | C27 | H272 | H273 | 115.7° | 120.0° |
