900
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C48 | C49 | doub | 1.38Å | 1.42Å | Aromatic |
| C48 | C47 | sing | 1.38Å | 1.41Å | Aromatic |
| C49 | C44 | sing | 1.39Å | 1.46Å | Aromatic |
| CL54 | C47 | sing | 1.74Å | 1.72Å | |
| C22 | N21 | doub | 1.31Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C47 | C46 | doub | 1.38Å | 1.43Å | Aromatic |
| N21 | C20 | sing | 1.34Å | 1.38Å | Aromatic |
| C44 | N43 | sing | 1.40Å | 1.39Å | |
| C44 | C45 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| N43 | C42 | sing | 1.35Å | 1.36Å | |
| O55 | C42 | doub | 1.22Å | 1.21Å | |
| C23 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C13 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | sing | 1.36Å | 1.42Å | Aromatic |
| C46 | C45 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C4 | doub | 1.42Å | 1.48Å | Aromatic |
| C10 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C20 | C29 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.42Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| C29 | C28 | sing | 1.36Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C18 | O17 | sing | 1.36Å | 1.42Å | |
| C2 | C1 | doub | 1.37Å | 1.43Å | Aromatic |
| C19 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | O17 | sing | 1.36Å | 1.41Å | |
| C28 | O37 | sing | 1.36Å | 1.41Å | |
| C28 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
| O37 | C38 | sing | 1.43Å | 1.43Å | |
| C27 | O32 | sing | 1.36Å | 1.40Å | |
| O32 | C33 | sing | 1.43Å | 1.40Å | |
| 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 | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | 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 | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C49 | C48 | C47 | 117.9° | 120.1° |
| C48 | C49 | C44 | 120.9° | 119.9° |
| C49 | C48 | H48 | 121.1° | 119.9° |
| C48 | C49 | H49 | 119.5° | 120.1° |
| C48 | C47 | CL54 | 118.8° | 119.9° |
| C48 | C47 | C46 | 122.0° | 120.1° |
| C47 | C48 | H48 | 121.0° | 120.0° |
| C49 | C44 | N43 | 119.8° | 120.0° |
| C49 | C44 | C45 | 119.4° | 119.9° |
| C44 | C49 | H49 | 119.5° | 120.0° |
| CL54 | C47 | C46 | 119.2° | 119.9° |
| N21 | C22 | C23 | 123.2° | 121.8° |
| C22 | N21 | C20 | 120.3° | 121.6° |
| N21 | C22 | H22 | 118.4° | 119.1° |
| C22 | C23 | C18 | 118.9° | 119.8° |
| C23 | C22 | H22 | 118.4° | 119.1° |
| C22 | C23 | H23 | 120.5° | 120.1° |
| C47 | C46 | C45 | 119.6° | 120.1° |
| C47 | C46 | H46 | 120.2° | 120.0° |
| N21 | C20 | C29 | 123.1° | 120.9° |
| N21 | C20 | C19 | 117.3° | 119.9° |
| N43 | C44 | C45 | 120.7° | 120.1° |
| C44 | N43 | C42 | 125.6° | 120.0° |
| C44 | N43 | H43 | 117.2° | 120.0° |
| C44 | C45 | C46 | 120.1° | 119.9° |
| C44 | C45 | H45 | 119.9° | 120.0° |
| C11 | C12 | C13 | 121.4° | 120.7° |
| C12 | C11 | C10 | 120.6° | 121.2° |
| C12 | C11 | H11 | 119.7° | 119.4° |
| C11 | C12 | H12 | 119.3° | 119.7° |
| C12 | C13 | C42 | 119.2° | 120.4° |
| C12 | C13 | C4 | 118.3° | 119.2° |
| C13 | C12 | H12 | 119.3° | 119.6° |
| N43 | C42 | O55 | 121.0° | 120.0° |
| N43 | C42 | C13 | 117.8° | 120.0° |
| C42 | N43 | H43 | 117.2° | 120.0° |
| O55 | C42 | C13 | 121.1° | 120.0° |
| C23 | C18 | C19 | 117.5° | 117.9° |
| C23 | C18 | O17 | 124.0° | 121.1° |
| C18 | C23 | H23 | 120.6° | 120.1° |
| C42 | C13 | C4 | 122.5° | 120.4° |
| C11 | C10 | C3 | 120.4° | 120.1° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C11 | H11 | 119.7° | 119.4° |
| C46 | C45 | H45 | 119.9° | 120.1° |
| C45 | C46 | H46 | 120.2° | 119.9° |
| C13 | C4 | C3 | 118.8° | 119.2° |
| C13 | C4 | C5 | 123.7° | 121.2° |
| C10 | C3 | C4 | 120.5° | 119.6° |
| C10 | C3 | C2 | 119.1° | 121.1° |
| C3 | C10 | H10 | 119.8° | 120.0° |
| C29 | C20 | C19 | 119.5° | 119.2° |
| C20 | C29 | C28 | 120.4° | 119.9° |
| C20 | C29 | H29 | 119.8° | 120.1° |
| C20 | C19 | C18 | 122.7° | 118.9° |
| C20 | C19 | C26 | 118.7° | 119.8° |
| C3 | C4 | C5 | 117.5° | 119.6° |
| C4 | C3 | C2 | 120.4° | 119.4° |
| C4 | C5 | C6 | 120.9° | 119.7° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C3 | C2 | C1 | 120.8° | 119.6° |
| C3 | C2 | H2 | 119.6° | 120.2° |
| C29 | C28 | O37 | 123.8° | 119.6° |
| C29 | C28 | C27 | 118.3° | 120.8° |
| C28 | C29 | H29 | 119.8° | 120.1° |
| C5 | C6 | C1 | 120.9° | 120.9° |
| C6 | C5 | H5 | 119.5° | 120.2° |
| C5 | C6 | H6 | 119.6° | 119.5° |
| C19 | C18 | O17 | 118.5° | 121.0° |
| C18 | C19 | C26 | 118.6° | 121.3° |
| C18 | O17 | C1 | 114.0° | 118.0° |
| C2 | C1 | C6 | 119.4° | 120.8° |
| C2 | C1 | O17 | 117.3° | 119.6° |
| C1 | C2 | H2 | 119.6° | 120.2° |
| C19 | C26 | C27 | 122.0° | 119.7° |
| C19 | C26 | H26 | 119.0° | 120.2° |
| C6 | C1 | O17 | 123.3° | 119.6° |
| C1 | C6 | H6 | 119.5° | 119.6° |
| O37 | C28 | C27 | 117.8° | 119.6° |
| C28 | O37 | C38 | 115.5° | 117.0° |
| C28 | C27 | C26 | 121.0° | 120.7° |
| C28 | C27 | O32 | 125.4° | 119.6° |
| C26 | C27 | O32 | 113.6° | 119.7° |
| C27 | C26 | H26 | 119.0° | 120.1° |
| O37 | C38 | H381 | 109.5° | 109.4° |
| O37 | C38 | H382 | 109.4° | 109.5° |
| O37 | C38 | H383 | 109.5° | 109.5° |
| C27 | O32 | C33 | 118.5° | 116.9° |
| O32 | C33 | H331 | 109.5° | 109.5° |
| O32 | C33 | H332 | 109.4° | 109.5° |
| O32 | C33 | H333 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.4° |
| H331 | C33 | H333 | 109.4° | 109.5° |
| H332 | C33 | H333 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.4° |
| H381 | C38 | H383 | 109.5° | 109.4° |
| H382 | C38 | H383 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C49 | C48 | C47 | H48 | 180.0° | 179.5° |
| C48 | C49 | C44 | H49 | 180.0° | 179.5° |
| C49 | C48 | C47 | CL54 | 179.6° | 179.8° |
| C49 | C48 | C47 | C46 | 0.1° | 0.2° |
| C48 | C49 | C44 | N43 | 179.8° | 179.8° |
| C48 | C49 | C44 | C45 | 0.2° | 0.5° |
| C47 | C48 | C49 | C44 | 0.0° | 0.5° |
| C48 | C47 | CL54 | C46 | 179.8° | 180.0° |
| C48 | C47 | C46 | C45 | 0.1° | 0.1° |
| C48 | C47 | C46 | H46 | 179.9° | 180.0° |
| C47 | C48 | C49 | H49 | 180.0° | 180.0° |
| C49 | C44 | N43 | C45 | 179.9° | 179.7° |
| C49 | C44 | N43 | C42 | 52.1° | 145.1° |
| C49 | C44 | C45 | C46 | 0.2° | 0.3° |
| C49 | C44 | N43 | H43 | 127.8° | 35.0° |
| C49 | C44 | C45 | H45 | 179.9° | 179.8° |
| C44 | C49 | C48 | H48 | 180.0° | 179.9° |
| CL54 | C47 | C46 | C45 | 179.6° | 179.9° |
| CL54 | C47 | C46 | H46 | 0.4° | 0.1° |
| CL54 | C47 | C48 | H48 | 0.4° | 0.2° |
| N21 | C22 | C23 | H22 | 180.0° | 179.6° |
| N21 | C22 | C23 | C18 | 0.1° | 0.7° |
| C22 | N21 | C20 | C29 | 179.7° | 180.0° |
| C22 | N21 | C20 | C19 | 1.2° | 0.0° |
| N21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C23 | C22 | N21 | C20 | 0.5° | 0.4° |
| C22 | C23 | C18 | H23 | 180.0° | 179.3° |
| C22 | C23 | C18 | C19 | 0.4° | 0.6° |
| C22 | C23 | C18 | O17 | 179.7° | 179.6° |
| C47 | C46 | C45 | C44 | 0.0° | 0.0° |
| C47 | C46 | C45 | H46 | 180.0° | 180.0° |
| C47 | C46 | C45 | H45 | 180.0° | 179.9° |
| C46 | C47 | C48 | H48 | 179.9° | 179.8° |
| N21 | C20 | C29 | C19 | 179.1° | 180.0° |
| N21 | C20 | C29 | C28 | 180.0° | 179.9° |
| N21 | C20 | C19 | C18 | 1.6° | 0.0° |
| N21 | C20 | C19 | C26 | 179.7° | 179.9° |
| C20 | N21 | C22 | H22 | 179.5° | 180.0° |
| N21 | C20 | C29 | H29 | 0.1° | 0.1° |
| C44 | N43 | C42 | H43 | 180.0° | 180.0° |
| C44 | N43 | C42 | O55 | 1.1° | 4.1° |
| C44 | N43 | C42 | C13 | 177.9° | 175.9° |
| N43 | C44 | C45 | C46 | 179.8° | 179.9° |
| N43 | C44 | C45 | H45 | 0.2° | 0.1° |
| N43 | C44 | C49 | H49 | 0.2° | 0.3° |
| C45 | C44 | N43 | C42 | 127.8° | 35.3° |
| C44 | C45 | C46 | H45 | 180.0° | 180.0° |
| C45 | C44 | N43 | H43 | 52.2° | 144.7° |
| C44 | C45 | C46 | H46 | 180.0° | 180.0° |
| C45 | C44 | C49 | H49 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C42 | 177.9° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C4 | 0.5° | 0.2° |
| C12 | C11 | C10 | C3 | 0.6° | 0.1° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| C12 | C13 | C42 | N43 | 21.1° | 6.2° |
| C12 | C13 | C42 | O55 | 155.7° | 173.9° |
| C12 | C13 | C42 | C4 | 178.3° | 179.8° |
| C13 | C12 | C11 | C10 | 0.7° | 0.2° |
| C12 | C13 | C4 | C3 | 1.7° | 0.1° |
| C12 | C13 | C4 | C5 | 179.9° | 179.9° |
| C13 | C12 | C11 | H11 | 179.3° | 179.9° |
| N43 | C42 | O55 | C13 | 176.6° | 180.0° |
| N43 | C42 | C13 | C4 | 160.6° | 174.0° |
| O55 | C42 | C13 | C4 | 22.6° | 5.9° |
| O55 | C42 | N43 | H43 | 178.8° | 175.9° |
| C23 | C18 | C19 | C20 | 1.2° | 0.3° |
| C23 | C18 | C19 | O17 | 179.3° | 179.8° |
| C23 | C18 | C19 | C26 | 179.9° | 179.8° |
| C23 | C18 | O17 | C1 | 15.4° | 5.7° |
| C18 | C23 | C22 | H22 | 179.9° | 179.7° |
| C42 | C13 | C4 | C3 | 176.6° | 180.0° |
| C42 | C13 | C4 | C5 | 1.8° | 0.0° |
| C42 | C13 | C12 | H12 | 2.1° | 0.1° |
| C13 | C42 | N43 | H43 | 2.1° | 4.1° |
| C11 | C10 | C3 | H10 | 180.0° | 180.0° |
| C11 | C10 | C3 | C4 | 0.6° | 0.0° |
| C11 | C10 | C3 | C2 | 179.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.3° | 179.9° |
| C13 | C4 | C3 | C10 | 1.8° | 0.0° |
| C13 | C4 | C3 | C5 | 178.5° | 180.0° |
| C13 | C4 | C3 | C2 | 177.9° | 180.0° |
| C13 | C4 | C5 | C6 | 178.0° | 179.6° |
| C13 | C4 | C5 | H5 | 2.0° | 0.0° |
| C4 | C13 | C12 | H12 | 179.5° | 179.9° |
| C10 | C3 | C4 | C2 | 179.7° | 180.0° |
| C10 | C3 | C4 | C5 | 179.7° | 179.9° |
| C10 | C3 | C2 | C1 | 179.5° | 180.0° |
| C10 | C3 | C2 | H2 | 0.5° | 0.1° |
| C3 | C10 | C11 | H11 | 179.4° | 180.0° |
| C20 | C29 | C28 | H29 | 180.0° | 179.9° |
| C29 | C20 | C19 | C18 | 179.2° | 180.0° |
| C29 | C20 | C19 | C26 | 0.6° | 0.1° |
| C20 | C29 | C28 | O37 | 179.3° | 180.0° |
| C20 | C29 | C28 | C27 | 1.6° | 0.1° |
| C19 | C20 | C29 | C28 | 1.0° | 0.1° |
| C20 | C19 | C18 | C26 | 178.6° | 180.0° |
| C20 | C19 | C18 | O17 | 179.5° | 180.0° |
| C20 | C19 | C26 | C27 | 1.0° | 0.0° |
| C20 | C19 | C26 | H26 | 179.0° | 179.9° |
| C19 | C20 | C29 | H29 | 179.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.4° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C10 | H10 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | C1 | 0.7° | 0.7° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.3° | 0.2° |
| C3 | C2 | C1 | O17 | 177.8° | 180.0° |
| C2 | C3 | C10 | H10 | 1.0° | 0.0° |
| C29 | C28 | O37 | C27 | 179.1° | 179.9° |
| C29 | C28 | C27 | C26 | 1.9° | 0.1° |
| C29 | C28 | O37 | C38 | 103.7° | 0.0° |
| C29 | C28 | C27 | O32 | 178.7° | 179.9° |
| C5 | C6 | C1 | C2 | 1.5° | 0.6° |
| C5 | C6 | C1 | H6 | 180.0° | 179.3° |
| C5 | C6 | C1 | O17 | 177.6° | 179.6° |
| C19 | C18 | O17 | C1 | 165.4° | 174.0° |
| C18 | C19 | C26 | C27 | 179.7° | 180.0° |
| C19 | C18 | C23 | H23 | 179.6° | 179.9° |
| C18 | C19 | C26 | H26 | 0.3° | 0.0° |
| C18 | O17 | C1 | C2 | 96.5° | 113.4° |
| O17 | C18 | C19 | C26 | 0.8° | 0.0° |
| C18 | O17 | C1 | C6 | 82.6° | 66.4° |
| O17 | C18 | C23 | H23 | 0.4° | 0.3° |
| C2 | C1 | C6 | O17 | 179.1° | 179.8° |
| C2 | C1 | C6 | H6 | 178.5° | 179.9° |
| C19 | C26 | C27 | C28 | 1.6° | 0.0° |
| C19 | C26 | C27 | H26 | 180.0° | 179.9° |
| C19 | C26 | C27 | O32 | 178.9° | 180.0° |
| C6 | C1 | C2 | H2 | 178.7° | 179.7° |
| C1 | C6 | C5 | H5 | 179.4° | 179.8° |
| O17 | C1 | C2 | H2 | 2.1° | 0.1° |
| O17 | C1 | C6 | H6 | 2.5° | 0.3° |
| O37 | C28 | C27 | C26 | 179.0° | 180.0° |
| O37 | C28 | C27 | O32 | 0.4° | 0.0° |
| O37 | C28 | C29 | H29 | 0.7° | 0.0° |
| C28 | O37 | C38 | H381 | 82.7° | 60.0° |
| C28 | O37 | C38 | H382 | 37.3° | 180.0° |
| C28 | O37 | C38 | H383 | 157.3° | 59.9° |
| C28 | C27 | C26 | O32 | 179.4° | 180.0° |
| C27 | C28 | O37 | C38 | 77.3° | 179.9° |
| C28 | C27 | O32 | C33 | 84.8° | 180.0° |
| C28 | C27 | C26 | H26 | 178.3° | 179.9° |
| C27 | C28 | C29 | H29 | 178.4° | 179.9° |
| C26 | C27 | O32 | C33 | 94.6° | 0.0° |
| O37 | C38 | H381 | H382 | 120.0° | 120.0° |
| O37 | C38 | H381 | H383 | 120.0° | 120.0° |
| O37 | C38 | H382 | H383 | 120.0° | 120.1° |
| O32 | C27 | C26 | H26 | 1.1° | 0.1° |
| C27 | O32 | C33 | H331 | 22.5° | 180.0° |
| C27 | O32 | C33 | H332 | 97.5° | 60.0° |
| C27 | O32 | C33 | H333 | 142.5° | 60.0° |
| O32 | C33 | H331 | H332 | 120.0° | 120.0° |
| O32 | C33 | H331 | H333 | 120.0° | 120.0° |
| O32 | C33 | H332 | H333 | 120.0° | 120.1° |
| H5 | C5 | C6 | H6 | 0.6° | 0.4° |
| H10 | C10 | C11 | H11 | 0.6° | 0.1° |
| H11 | C11 | C12 | H12 | 0.7° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.4° |
| H331 | C33 | H332 | H333 | 120.0° | 120.0° |
| H381 | C38 | H382 | H383 | 120.0° | 120.0° |
| H45 | C45 | C46 | H46 | 0.0° | 0.1° |
| H48 | C48 | C49 | H49 | 0.0° | 0.4° |
