887
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | O33 | sing | 1.43Å | 1.43Å | |
| O33 | C28 | sing | 1.36Å | 1.41Å | |
| O32 | C27 | sing | 1.36Å | 1.42Å | |
| O32 | C38 | sing | 1.43Å | 1.42Å | |
| C28 | C27 | doub | 1.40Å | 1.45Å | Aromatic |
| C28 | C29 | sing | 1.36Å | 1.44Å | Aromatic |
| C27 | C26 | sing | 1.37Å | 1.43Å | Aromatic |
| C29 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C26 | C19 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.42Å | 1.44Å | Aromatic |
| C20 | N21 | sing | 1.34Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| N21 | C22 | doub | 1.31Å | 1.36Å | Aromatic |
| C18 | O17 | sing | 1.36Å | 1.42Å | |
| C18 | C23 | doub | 1.38Å | 1.44Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| O17 | C1 | sing | 1.36Å | 1.39Å | |
| C2 | C1 | doub | 1.37Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.46Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C13 | doub | 1.42Å | 1.46Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C42 | sing | 1.47Å | 1.50Å | |
| C42 | O45 | doub | 1.22Å | 1.23Å | |
| C42 | N43 | sing | 1.35Å | 1.38Å | |
| N43 | C44 | sing | 1.46Å | 1.43Å | |
| C44 | C46 | sing | 1.53Å | 1.52Å | |
| C44 | C47 | sing | 1.53Å | 1.46Å | |
| C46 | C47 | sing | 1.53Å | 1.49Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| N43 | H43 | sing | 0.97Å | 1.00Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | O33 | C28 | 118.8° | 117.0° |
| O33 | C34 | H341 | 109.5° | 109.5° |
| O33 | C34 | H342 | 109.5° | 109.5° |
| O33 | C34 | H343 | 109.5° | 109.4° |
| O33 | C28 | C27 | 118.3° | 119.5° |
| O33 | C28 | C29 | 122.9° | 119.6° |
| C27 | O32 | C38 | 119.6° | 117.0° |
| O32 | C27 | C28 | 124.6° | 119.7° |
| O32 | C27 | C26 | 115.9° | 119.6° |
| O32 | C38 | H381 | 109.5° | 109.4° |
| O32 | C38 | H382 | 109.5° | 109.5° |
| O32 | C38 | H383 | 109.4° | 109.5° |
| C27 | C28 | C29 | 118.8° | 120.9° |
| C28 | C27 | C26 | 119.5° | 120.6° |
| C28 | C29 | C20 | 121.7° | 119.8° |
| C28 | C29 | H29 | 119.1° | 120.1° |
| C27 | C26 | C19 | 121.0° | 119.6° |
| C27 | C26 | H26 | 119.5° | 120.2° |
| C29 | C20 | C19 | 119.3° | 119.1° |
| C29 | C20 | N21 | 122.1° | 120.9° |
| C20 | C29 | H29 | 119.2° | 120.1° |
| C26 | C19 | C20 | 119.8° | 119.8° |
| C26 | C19 | C18 | 120.1° | 121.2° |
| C19 | C26 | H26 | 119.5° | 120.2° |
| C19 | C20 | N21 | 118.7° | 119.9° |
| C20 | C19 | C18 | 120.1° | 118.9° |
| C20 | N21 | C22 | 121.9° | 121.7° |
| C19 | C18 | O17 | 117.8° | 121.0° |
| C19 | C18 | C23 | 118.4° | 117.9° |
| N21 | C22 | C23 | 121.9° | 121.8° |
| N21 | C22 | H22 | 119.1° | 119.1° |
| O17 | C18 | C23 | 123.8° | 121.0° |
| C18 | O17 | C1 | 119.2° | 118.0° |
| C18 | C23 | C22 | 119.0° | 119.7° |
| C18 | C23 | H23 | 120.5° | 120.1° |
| C23 | C22 | H22 | 119.1° | 119.1° |
| C22 | C23 | H23 | 120.5° | 120.1° |
| O17 | C1 | C2 | 120.7° | 119.5° |
| O17 | C1 | C6 | 118.8° | 119.6° |
| C1 | C2 | C3 | 119.7° | 119.6° |
| C2 | C1 | C6 | 120.4° | 120.9° |
| C1 | C2 | H2 | 120.2° | 120.3° |
| C2 | C3 | C10 | 118.8° | 121.1° |
| C2 | C3 | C4 | 120.6° | 119.4° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C1 | C6 | C5 | 120.5° | 120.8° |
| C1 | C6 | H6 | 119.7° | 119.6° |
| C3 | C10 | C11 | 119.8° | 120.2° |
| C10 | C3 | C4 | 120.5° | 119.5° |
| C3 | C10 | H10 | 120.1° | 119.9° |
| C10 | C11 | C12 | 120.7° | 121.1° |
| C11 | C10 | H10 | 120.1° | 119.9° |
| C10 | C11 | H11 | 119.7° | 119.5° |
| C3 | C4 | C5 | 117.9° | 119.5° |
| C3 | C4 | C13 | 119.2° | 119.3° |
| C6 | C5 | C4 | 120.8° | 119.8° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.6° |
| C11 | C12 | C13 | 121.7° | 120.7° |
| C12 | C11 | H11 | 119.7° | 119.4° |
| C11 | C12 | H12 | 119.1° | 119.7° |
| C5 | C4 | C13 | 122.9° | 121.2° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | C13 | C12 | 118.0° | 119.2° |
| C4 | C13 | C42 | 123.4° | 120.4° |
| C12 | C13 | C42 | 118.6° | 120.4° |
| C13 | C12 | H12 | 119.2° | 119.6° |
| C13 | C42 | O45 | 123.4° | 120.0° |
| C13 | C42 | N43 | 115.2° | 120.0° |
| O45 | C42 | N43 | 121.5° | 120.0° |
| C42 | N43 | C44 | 122.7° | 120.0° |
| C42 | N43 | H43 | 118.6° | 120.0° |
| N43 | C44 | C46 | 101.1° | 117.5° |
| N43 | C44 | C47 | 123.1° | 117.5° |
| C44 | N43 | H43 | 118.7° | 120.0° |
| N43 | C44 | H44 | 99.5° | 115.6° |
| C46 | C44 | C47 | 60.1° | 60.0° |
| C44 | C46 | C47 | 58.1° | 60.0° |
| C46 | C44 | H44 | 145.4° | 117.5° |
| C44 | C46 | H461 | 132.0° | 117.5° |
| C44 | C46 | H462 | 137.0° | 117.5° |
| C44 | C47 | C46 | 61.8° | 60.0° |
| C47 | C44 | H44 | 126.9° | 117.5° |
| C44 | C47 | H471 | 129.9° | 117.5° |
| C44 | C47 | H472 | 135.0° | 117.5° |
| C47 | C46 | H461 | 132.0° | 117.5° |
| C47 | C46 | H462 | 137.0° | 117.5° |
| C46 | C47 | H471 | 129.9° | 117.5° |
| C46 | C47 | H472 | 135.0° | 117.5° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H341 | C34 | H343 | 109.4° | 109.5° |
| H342 | C34 | H343 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.4° | 109.5° |
| H381 | C38 | H383 | 109.5° | 109.5° |
| H382 | C38 | H383 | 109.5° | 109.4° |
| H461 | C46 | H462 | 73.3° | 115.6° |
| H471 | C47 | H472 | 76.2° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | O33 | C28 | C27 | 155.2° | 180.0° |
| C34 | O33 | C28 | C29 | 24.7° | 0.1° |
| O33 | C34 | H341 | H342 | 120.0° | 120.0° |
| O33 | C34 | H341 | H343 | 120.0° | 120.0° |
| O33 | C34 | H342 | H343 | 120.0° | 120.0° |
| O33 | C28 | C27 | O32 | 0.4° | 0.1° |
| O33 | C28 | C27 | C29 | 179.9° | 179.9° |
| O33 | C28 | C27 | C26 | 179.9° | 180.0° |
| O33 | C28 | C29 | C20 | 179.9° | 180.0° |
| O33 | C28 | C29 | H29 | 0.1° | 0.0° |
| C28 | O33 | C34 | H341 | 45.0° | 60.0° |
| C28 | O33 | C34 | H342 | 165.0° | 180.0° |
| C28 | O33 | C34 | H343 | 75.0° | 60.0° |
| O32 | C27 | C28 | C26 | 179.7° | 179.9° |
| O32 | C27 | C28 | C29 | 179.5° | 180.0° |
| O32 | C27 | C26 | C19 | 179.6° | 179.9° |
| O32 | C27 | C26 | H26 | 0.5° | 0.1° |
| C27 | O32 | C38 | H381 | 169.8° | 60.0° |
| C27 | O32 | C38 | H382 | 70.2° | 60.0° |
| C27 | O32 | C38 | H383 | 49.8° | 180.0° |
| C38 | O32 | C27 | C28 | 138.1° | 180.0° |
| C38 | O32 | C27 | C26 | 42.2° | 0.1° |
| O32 | C38 | H381 | H382 | 120.0° | 120.0° |
| O32 | C38 | H381 | H383 | 120.0° | 120.0° |
| O32 | C38 | H382 | H383 | 120.0° | 120.0° |
| C27 | C28 | C29 | C20 | 0.2° | 0.1° |
| C28 | C27 | C26 | C19 | 0.2° | 0.0° |
| C28 | C27 | C26 | H26 | 179.8° | 180.0° |
| C27 | C28 | C29 | H29 | 179.8° | 180.0° |
| C29 | C28 | C27 | C26 | 0.2° | 0.1° |
| C28 | C29 | C20 | H29 | 180.0° | 180.0° |
| C28 | C29 | C20 | C19 | 0.2° | 0.0° |
| C28 | C29 | C20 | N21 | 180.0° | 179.9° |
| C27 | C26 | C19 | H26 | 180.0° | 180.0° |
| C27 | C26 | C19 | C20 | 0.1° | 0.0° |
| C27 | C26 | C19 | C18 | 179.9° | 180.0° |
| C29 | C20 | C19 | C26 | 0.1° | 0.0° |
| C29 | C20 | C19 | N21 | 179.8° | 180.0° |
| C29 | C20 | C19 | C18 | 179.9° | 180.0° |
| C29 | C20 | N21 | C22 | 179.9° | 180.0° |
| C26 | C19 | C20 | C18 | 179.8° | 180.0° |
| C26 | C19 | C20 | N21 | 180.0° | 180.0° |
| C26 | C19 | C18 | O17 | 0.3° | 0.0° |
| C26 | C19 | C18 | C23 | 180.0° | 179.7° |
| C19 | C20 | N21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | O17 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.2° | 0.2° |
| C20 | C19 | C26 | H26 | 179.8° | 180.0° |
| C19 | C20 | C29 | H29 | 179.8° | 180.0° |
| N21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C20 | N21 | C22 | C23 | 0.2° | 0.4° |
| C20 | N21 | C22 | H22 | 179.8° | 180.0° |
| N21 | C20 | C29 | H29 | 0.0° | 0.0° |
| C19 | C18 | O17 | C23 | 179.7° | 179.7° |
| C19 | C18 | C23 | C22 | 0.2° | 0.6° |
| C19 | C18 | O17 | C1 | 168.9° | 173.9° |
| C19 | C18 | C23 | H23 | 179.8° | 179.8° |
| C18 | C19 | C26 | H26 | 0.0° | 0.0° |
| N21 | C22 | C23 | C18 | 0.2° | 0.7° |
| N21 | C22 | C23 | H22 | 180.0° | 179.6° |
| N21 | C22 | C23 | H23 | 179.8° | 179.7° |
| O17 | C18 | C23 | C22 | 179.9° | 179.7° |
| C18 | O17 | C1 | C2 | 93.2° | 112.7° |
| C18 | O17 | C1 | C6 | 87.0° | 67.0° |
| O17 | C18 | C23 | H23 | 0.1° | 0.1° |
| C18 | C23 | C22 | H23 | 180.0° | 179.6° |
| C23 | C18 | O17 | C1 | 11.4° | 5.9° |
| C18 | C23 | C22 | H22 | 179.8° | 179.7° |
| O17 | C1 | C2 | C6 | 179.8° | 179.7° |
| O17 | C1 | C2 | C3 | 179.8° | 179.7° |
| O17 | C1 | C6 | C5 | 179.9° | 179.8° |
| O17 | C1 | C2 | H2 | 0.2° | 0.3° |
| O17 | C1 | C6 | H6 | 0.1° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C10 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C10 | C4 | 179.3° | 180.0° |
| C2 | C3 | C10 | C11 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | C13 | 179.8° | 180.0° |
| C2 | C3 | C10 | H10 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C3 | C10 | C11 | H10 | 180.0° | 180.0° |
| C3 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C3 | C4 | C5 | 180.0° | 179.9° |
| C10 | C3 | C4 | C13 | 0.5° | 0.0° |
| C10 | C3 | C2 | H2 | 0.3° | 0.0° |
| C3 | C10 | C11 | H11 | 179.6° | 180.0° |
| C11 | C10 | C3 | C4 | 0.5° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H12 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | C13 | 179.5° | 179.9° |
| C3 | C4 | C13 | C12 | 0.4° | 0.0° |
| C3 | C4 | C13 | C42 | 179.6° | 180.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C10 | H10 | 179.5° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C4 | 0.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C42 | 179.6° | 180.0° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| C5 | C4 | C13 | C12 | 179.9° | 179.9° |
| C5 | C4 | C13 | C42 | 0.9° | 0.1° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C13 | C12 | C42 | 179.2° | 180.0° |
| C4 | C13 | C42 | O45 | 34.8° | 6.4° |
| C4 | C13 | C42 | N43 | 146.1° | 173.7° |
| C13 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C13 | C12 | H12 | 179.6° | 179.9° |
| C12 | C13 | C42 | O45 | 144.4° | 173.6° |
| C12 | C13 | C42 | N43 | 34.7° | 6.3° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| C13 | C42 | O45 | N43 | 179.0° | 179.9° |
| C13 | C42 | N43 | C44 | 179.2° | 180.0° |
| C42 | C13 | C12 | H12 | 0.4° | 0.1° |
| C13 | C42 | N43 | H43 | 0.8° | 0.0° |
| O45 | C42 | N43 | C44 | 0.1° | 0.0° |
| O45 | C42 | N43 | H43 | 179.9° | 179.9° |
| C42 | N43 | C44 | H43 | 180.0° | 180.0° |
| C42 | N43 | C44 | C46 | 80.9° | 155.0° |
| C42 | N43 | C44 | C47 | 142.2° | 136.4° |
| C42 | N43 | C44 | H44 | 71.1° | 9.3° |
| N43 | C44 | C46 | C47 | 121.9° | 107.5° |
| N43 | C44 | C46 | H44 | 125.4° | 145.1° |
| N43 | C44 | C47 | H44 | 137.3° | 145.0° |
| N43 | C44 | C46 | H461 | 118.1° | 145.1° |
| N43 | C44 | C46 | H462 | 4.7° | 0.0° |
| N43 | C44 | C47 | H471 | 36.3° | 0.0° |
| N43 | C44 | C47 | H472 | 149.5° | 145.0° |
| C46 | C44 | C47 | H44 | 139.0° | 107.5° |
| C44 | C46 | C47 | H461 | 120.0° | 107.5° |
| C44 | C46 | C47 | H462 | 126.5° | 107.5° |
| C46 | C44 | N43 | H43 | 99.1° | 24.9° |
| C44 | C46 | H461 | H462 | 139.2° | 145.7° |
| C46 | C44 | C47 | H471 | 120.0° | 107.5° |
| C46 | C44 | C47 | H472 | 126.8° | 107.5° |
| C47 | C44 | N43 | H43 | 37.8° | 43.7° |
| C44 | C47 | H471 | H472 | 138.0° | 145.7° |
| C47 | C46 | H461 | H462 | 139.2° | 145.7° |
| C46 | C47 | H471 | H472 | 138.0° | 145.7° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H10 | C10 | C11 | H11 | 0.4° | 0.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
| H341 | C34 | H342 | H343 | 120.0° | 120.0° |
| H381 | C38 | H382 | H383 | 120.0° | 120.0° |
| H43 | N43 | C44 | H44 | 108.9° | 170.7° |
| H44 | C44 | C46 | H461 | 7.3° | 0.0° |
| H44 | C44 | C46 | H462 | 120.7° | 145.0° |
| H44 | C44 | C47 | H471 | 101.0° | 145.0° |
| H44 | C44 | C47 | H472 | 12.2° | 0.0° |
| H461 | C46 | C47 | H471 | 120.0° | 145.0° |
| H461 | C46 | C47 | H472 | 6.8° | 0.0° |
| H462 | C46 | C47 | H471 | 6.6° | 0.0° |
| H462 | C46 | C47 | H472 | 106.7° | 145.0° |
