BEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.38Å | 1.43Å | Aromatic |
| C33 | C38 | sing | 1.38Å | 1.42Å | Aromatic |
| C33 | C32 | sing | 1.51Å | 1.54Å | |
| C34 | C35 | sing | 1.38Å | 1.43Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | doub | 1.38Å | 1.42Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | sing | 1.38Å | 1.42Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C32 | O31 | sing | 1.43Å | 1.46Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| O31 | C9 | sing | 1.43Å | 1.46Å | |
| C9 | C7 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | O8 | sing | 1.43Å | 1.45Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.58Å | |
| C5 | O6 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | O21 | sing | 1.43Å | 1.47Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | O3 | doub | 1.21Å | 1.22Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C41 | sing | 1.46Å | 1.48Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O21 | C22 | sing | 1.43Å | 1.45Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C10 | O11 | doub | 1.21Å | 1.23Å | |
| C10 | N12 | sing | 1.35Å | 1.32Å | |
| N12 | C51 | sing | 1.46Å | 1.46Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C51 | C52 | sing | 1.52Å | 1.53Å | |
| C51 | C59 | sing | 1.54Å | 1.55Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C52 | C57 | doub | 1.38Å | 1.41Å | Aromatic |
| C52 | C53 | sing | 1.39Å | 1.43Å | Aromatic |
| C57 | C56 | sing | 1.38Å | 1.42Å | Aromatic |
| C57 | C58 | sing | 1.51Å | 1.52Å | |
| C53 | C54 | doub | 1.38Å | 1.42Å | Aromatic |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | C55 | sing | 1.38Å | 1.43Å | Aromatic |
| C54 | H54 | sing | 1.08Å | 1.08Å | |
| C55 | C56 | doub | 1.38Å | 1.42Å | Aromatic |
| C55 | H55 | sing | 1.08Å | 1.08Å | |
| C59 | O60 | sing | 1.43Å | 1.44Å | |
| C59 | C58 | sing | 1.54Å | 1.56Å | |
| C59 | H59 | sing | 1.09Å | 1.10Å | |
| O60 | H60 | sing | 0.97Å | 0.95Å | |
| C56 | H56 | sing | 1.08Å | 1.08Å | |
| C58 | H581 | sing | 1.09Å | 1.10Å | |
| C58 | H582 | sing | 1.09Å | 1.10Å | |
| C41 | C42 | sing | 1.51Å | 1.54Å | |
| C41 | C49 | sing | 1.54Å | 1.55Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | C47 | doub | 1.38Å | 1.42Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.42Å | Aromatic |
| C47 | C46 | sing | 1.38Å | 1.43Å | Aromatic |
| C47 | C48 | sing | 1.51Å | 1.52Å | |
| C43 | C44 | doub | 1.38Å | 1.43Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | C45 | sing | 1.38Å | 1.43Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C45 | C46 | doub | 1.38Å | 1.44Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C49 | O50 | sing | 1.43Å | 1.45Å | |
| C49 | C48 | sing | 1.54Å | 1.56Å | |
| C49 | H49 | sing | 1.09Å | 1.10Å | |
| O50 | H50 | sing | 0.97Å | 0.95Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C28 | 119.7° | 120.0° |
| C24 | C23 | C22 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C28 | C23 | C22 | 120.2° | 120.0° |
| C23 | C28 | C27 | 120.2° | 120.0° |
| C23 | C28 | H28 | 119.9° | 120.0° |
| C23 | C22 | O21 | 115.2° | 109.4° |
| C23 | C22 | H221 | 106.3° | 109.5° |
| C23 | C22 | H222 | 107.6° | 109.4° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C24 | C25 | H25 | 120.0° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C27 | C26 | H26 | 120.1° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C34 | C33 | C38 | 119.6° | 120.0° |
| C34 | C33 | C32 | 120.3° | 120.0° |
| C33 | C34 | C35 | 120.3° | 120.0° |
| C33 | C34 | H34 | 119.9° | 120.0° |
| C38 | C33 | C32 | 120.1° | 120.0° |
| C33 | C38 | C37 | 120.2° | 120.0° |
| C33 | C38 | H38 | 119.9° | 120.0° |
| C33 | C32 | O31 | 115.2° | 109.5° |
| C33 | C32 | H321 | 106.3° | 109.4° |
| C33 | C32 | H322 | 107.6° | 109.4° |
| C35 | C34 | H34 | 119.9° | 120.0° |
| C34 | C35 | C36 | 119.9° | 120.0° |
| C34 | C35 | H35 | 120.1° | 120.0° |
| C36 | C35 | H35 | 120.1° | 120.0° |
| C35 | C36 | C37 | 120.0° | 120.0° |
| C35 | C36 | H36 | 120.0° | 120.0° |
| C37 | C36 | H36 | 120.0° | 120.0° |
| C36 | C37 | C38 | 120.1° | 120.0° |
| C36 | C37 | H37 | 119.9° | 120.0° |
| C38 | C37 | H37 | 120.0° | 120.0° |
| C37 | C38 | H38 | 119.9° | 120.0° |
| O31 | C32 | H321 | 106.3° | 109.5° |
| O31 | C32 | H322 | 107.6° | 109.5° |
| C32 | O31 | C9 | 116.1° | 106.8° |
| H321 | C32 | H322 | 114.1° | 109.5° |
| O31 | C9 | C7 | 109.3° | 109.5° |
| O31 | C9 | C10 | 111.2° | 109.5° |
| O31 | C9 | H9 | 107.6° | 109.5° |
| C7 | C9 | C10 | 106.9° | 109.4° |
| C7 | C9 | H9 | 111.9° | 109.4° |
| C9 | C7 | C5 | 114.8° | 109.5° |
| C9 | C7 | O8 | 107.5° | 109.5° |
| C9 | C7 | H7 | 106.6° | 109.5° |
| C10 | C9 | H9 | 110.0° | 109.5° |
| C9 | C10 | O11 | 117.2° | 120.0° |
| C9 | C10 | N12 | 118.8° | 120.0° |
| C5 | C7 | O8 | 107.5° | 109.5° |
| C5 | C7 | H7 | 106.6° | 109.5° |
| C7 | C5 | C4 | 112.0° | 109.5° |
| C7 | C5 | O6 | 105.7° | 109.5° |
| C7 | C5 | H5 | 110.7° | 109.5° |
| O8 | C7 | H7 | 114.0° | 109.5° |
| C7 | O8 | HO8 | 109.5° | 106.8° |
| C4 | C5 | O6 | 110.5° | 109.5° |
| C4 | C5 | H5 | 105.9° | 109.5° |
| C5 | C4 | C2 | 112.2° | 109.5° |
| C5 | C4 | O21 | 109.3° | 109.5° |
| C5 | C4 | H4 | 107.6° | 109.5° |
| O6 | C5 | H5 | 112.1° | 109.4° |
| C5 | O6 | HO6 | 109.5° | 106.8° |
| C2 | C4 | O21 | 109.0° | 109.4° |
| C2 | C4 | H4 | 107.9° | 109.4° |
| C4 | C2 | O3 | 118.3° | 120.0° |
| C4 | C2 | N1 | 118.3° | 120.0° |
| O21 | C4 | H4 | 110.9° | 109.5° |
| C4 | O21 | C22 | 116.7° | 106.8° |
| O3 | C2 | N1 | 123.4° | 120.0° |
| C2 | N1 | C41 | 130.5° | 120.0° |
| C2 | N1 | HN1 | 114.7° | 120.0° |
| C41 | N1 | HN1 | 114.8° | 120.0° |
| N1 | C41 | C42 | 113.1° | 110.3° |
| N1 | C41 | C49 | 121.8° | 110.3° |
| N1 | C41 | H41 | 95.0° | 110.3° |
| O21 | C22 | H221 | 106.2° | 109.5° |
| O21 | C22 | H222 | 107.6° | 109.5° |
| H221 | C22 | H222 | 114.1° | 109.5° |
| O11 | C10 | N12 | 123.9° | 120.0° |
| C10 | N12 | C51 | 128.5° | 120.0° |
| C10 | N12 | H12 | 115.7° | 120.0° |
| C51 | N12 | H12 | 115.7° | 120.0° |
| N12 | C51 | C52 | 111.4° | 110.3° |
| N12 | C51 | C59 | 122.5° | 110.5° |
| N12 | C51 | H51 | 96.1° | 110.3° |
| C52 | C51 | C59 | 100.1° | 104.9° |
| C52 | C51 | H51 | 120.0° | 110.2° |
| C51 | C52 | C57 | 111.8° | 109.8° |
| C51 | C52 | C53 | 128.7° | 130.3° |
| C59 | C51 | H51 | 108.2° | 110.5° |
| C51 | C59 | O60 | 107.2° | 110.8° |
| C51 | C59 | C58 | 106.7° | 102.6° |
| C51 | C59 | H59 | 113.3° | 110.8° |
| C57 | C52 | C53 | 119.5° | 119.9° |
| C52 | C57 | C56 | 122.0° | 119.9° |
| C52 | C57 | C58 | 109.7° | 109.8° |
| C52 | C53 | C54 | 119.5° | 120.2° |
| C52 | C53 | H53 | 120.2° | 119.9° |
| C56 | C57 | C58 | 128.3° | 130.4° |
| C57 | C56 | C55 | 118.2° | 120.2° |
| C57 | C56 | H56 | 120.9° | 119.9° |
| C57 | C58 | C59 | 101.5° | 105.1° |
| C57 | C58 | H581 | 113.9° | 110.3° |
| C57 | C58 | H582 | 112.2° | 110.3° |
| C54 | C53 | H53 | 120.3° | 119.9° |
| C53 | C54 | C55 | 120.0° | 119.9° |
| C53 | C54 | H54 | 120.0° | 120.0° |
| C55 | C54 | H54 | 120.0° | 120.1° |
| C54 | C55 | C56 | 120.8° | 119.9° |
| C54 | C55 | H55 | 119.6° | 120.0° |
| C56 | C55 | H55 | 119.6° | 120.1° |
| C55 | C56 | H56 | 120.9° | 119.9° |
| O60 | C59 | C58 | 111.2° | 110.8° |
| O60 | C59 | H59 | 108.9° | 110.8° |
| C59 | O60 | H60 | 109.5° | 106.8° |
| C58 | C59 | H59 | 109.5° | 110.8° |
| C59 | C58 | H581 | 113.9° | 110.3° |
| C59 | C58 | H582 | 112.2° | 110.3° |
| H581 | C58 | H582 | 103.5° | 110.4° |
| C42 | C41 | C49 | 99.3° | 105.2° |
| C42 | C41 | H41 | 119.2° | 110.3° |
| C41 | C42 | C47 | 111.4° | 109.7° |
| C41 | C42 | C43 | 129.2° | 130.5° |
| C49 | C41 | H41 | 109.9° | 110.3° |
| C41 | C49 | O50 | 107.6° | 110.8° |
| C41 | C49 | C48 | 106.4° | 102.4° |
| C41 | C49 | H49 | 113.2° | 110.9° |
| C47 | C42 | C43 | 119.3° | 119.8° |
| C42 | C47 | C46 | 122.0° | 119.8° |
| C42 | C47 | C48 | 109.6° | 109.8° |
| C42 | C43 | C44 | 119.7° | 120.2° |
| C42 | C43 | H43 | 120.2° | 119.9° |
| C46 | C47 | C48 | 128.3° | 130.4° |
| C47 | C46 | C45 | 118.1° | 120.3° |
| C47 | C46 | H46 | 120.9° | 119.9° |
| C47 | C48 | C49 | 100.8° | 105.1° |
| C47 | C48 | H481 | 114.3° | 110.3° |
| C47 | C48 | H482 | 112.5° | 110.3° |
| C44 | C43 | H43 | 120.1° | 119.9° |
| C43 | C44 | C45 | 120.4° | 120.0° |
| C43 | C44 | H44 | 119.8° | 120.0° |
| C45 | C44 | H44 | 119.8° | 120.0° |
| C44 | C45 | C46 | 120.4° | 119.9° |
| C44 | C45 | H45 | 119.8° | 120.0° |
| C46 | C45 | H45 | 119.8° | 120.1° |
| C45 | C46 | H46 | 120.9° | 119.9° |
| O50 | C49 | C48 | 111.2° | 110.9° |
| O50 | C49 | H49 | 108.7° | 110.7° |
| C49 | O50 | H50 | 109.5° | 106.8° |
| C48 | C49 | H49 | 109.8° | 110.8° |
| C49 | C48 | H481 | 114.3° | 110.3° |
| C49 | C48 | H482 | 112.5° | 110.3° |
| H481 | C48 | H482 | 103.0° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C28 | C22 | 179.3° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C23 | C28 | C27 | 0.0° | 0.5° |
| C24 | C23 | C28 | H28 | 180.0° | 180.0° |
| C24 | C23 | C22 | O21 | 126.8° | 90.0° |
| C24 | C23 | C22 | H221 | 9.4° | 30.0° |
| C24 | C23 | C22 | H222 | 113.2° | 150.1° |
| C28 | C23 | C24 | C25 | 0.1° | 0.2° |
| C28 | C23 | C24 | H24 | 179.9° | 179.7° |
| C23 | C28 | C27 | C26 | 0.0° | 0.5° |
| C23 | C28 | C27 | H28 | 180.0° | 179.4° |
| C23 | C28 | C27 | H27 | 180.0° | 179.7° |
| C28 | C23 | C22 | O21 | 52.5° | 90.3° |
| C28 | C23 | C22 | H221 | 169.9° | 149.7° |
| C28 | C23 | C22 | H222 | 67.5° | 29.7° |
| C22 | C23 | C24 | C25 | 179.4° | 180.0° |
| C22 | C23 | C24 | H24 | 0.6° | 0.0° |
| C22 | C23 | C28 | C27 | 179.4° | 179.8° |
| C22 | C23 | C28 | H28 | 0.7° | 0.3° |
| C23 | C22 | O21 | C4 | 75.5° | 175.4° |
| C23 | C22 | O21 | H221 | 117.4° | 120.0° |
| C23 | C22 | O21 | H222 | 120.0° | 119.9° |
| C23 | C22 | H221 | H222 | 118.4° | 120.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.2° |
| C25 | C26 | C27 | H27 | 180.0° | 180.0° |
| H25 | C25 | C26 | C27 | 180.0° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| H26 | C26 | C27 | C28 | 180.0° | 179.8° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.3° |
| C34 | C33 | C38 | C32 | 179.2° | 179.7° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.1° | 0.0° |
| C33 | C34 | C35 | H35 | 179.9° | 179.9° |
| C34 | C33 | C38 | C37 | 0.1° | 0.5° |
| C34 | C33 | C38 | H38 | 179.9° | 180.0° |
| C34 | C33 | C32 | O31 | 59.3° | 90.0° |
| C34 | C33 | C32 | H321 | 176.7° | 30.0° |
| C34 | C33 | C32 | H322 | 60.7° | 150.0° |
| C38 | C33 | C34 | C35 | 0.1° | 0.3° |
| C38 | C33 | C34 | H34 | 179.9° | 179.8° |
| C33 | C38 | C37 | C36 | 0.1° | 0.5° |
| C33 | C38 | C37 | H38 | 180.0° | 179.5° |
| C33 | C38 | C37 | H37 | 179.9° | 179.7° |
| C38 | C33 | C32 | O31 | 120.0° | 90.3° |
| C38 | C33 | C32 | H321 | 2.6° | 149.7° |
| C38 | C33 | C32 | H322 | 120.0° | 29.7° |
| C32 | C33 | C34 | C35 | 179.3° | 180.0° |
| C32 | C33 | C34 | H34 | 0.7° | 0.0° |
| C32 | C33 | C38 | C37 | 179.3° | 179.8° |
| C32 | C33 | C38 | H38 | 0.7° | 0.3° |
| C33 | C32 | O31 | H321 | 117.4° | 120.0° |
| C33 | C32 | O31 | H322 | 120.0° | 120.0° |
| C33 | C32 | H321 | H322 | 118.4° | 119.9° |
| C33 | C32 | O31 | C9 | 74.5° | 175.5° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.1° | 0.0° |
| C34 | C35 | C36 | H36 | 179.9° | 180.0° |
| H34 | C34 | C35 | C36 | 179.9° | 180.0° |
| H34 | C34 | C35 | H35 | 0.1° | 0.0° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.2° | 0.2° |
| C35 | C36 | C37 | H37 | 179.8° | 179.9° |
| H35 | C35 | C36 | C37 | 179.9° | 180.0° |
| H35 | C35 | C36 | H36 | 0.1° | 0.0° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | H38 | 179.8° | 179.9° |
| H36 | C36 | C37 | C38 | 179.8° | 179.8° |
| H36 | C36 | C37 | H37 | 0.2° | 0.1° |
| H37 | C37 | C38 | H38 | 0.2° | 0.2° |
| O31 | C32 | H321 | H322 | 118.4° | 120.1° |
| C32 | O31 | C9 | C7 | 153.4° | 148.0° |
| C32 | O31 | C9 | C10 | 88.8° | 92.1° |
| C32 | O31 | C9 | H9 | 31.7° | 28.0° |
| H321 | C32 | O31 | C9 | 42.9° | 55.5° |
| H322 | C32 | O31 | C9 | 165.4° | 64.5° |
| O31 | C9 | C7 | C10 | 120.5° | 120.0° |
| O31 | C9 | C7 | H9 | 119.0° | 120.0° |
| O31 | C9 | C10 | H9 | 119.1° | 120.1° |
| O31 | C9 | C7 | C5 | 50.3° | 54.7° |
| O31 | C9 | C7 | O8 | 169.9° | 174.7° |
| O31 | C9 | C7 | H7 | 67.4° | 65.3° |
| O31 | C9 | C10 | O11 | 61.2° | 5.0° |
| O31 | C9 | C10 | N12 | 122.1° | 175.0° |
| C7 | C9 | C10 | H9 | 121.7° | 119.9° |
| C9 | C7 | C5 | O8 | 119.6° | 120.0° |
| C9 | C7 | C5 | H7 | 117.8° | 120.0° |
| C9 | C7 | O8 | H7 | 117.9° | 120.0° |
| C9 | C7 | C5 | C4 | 164.9° | 177.7° |
| C9 | C7 | C5 | O6 | 74.7° | 57.7° |
| C9 | C7 | C5 | H5 | 47.0° | 62.3° |
| C9 | C7 | O8 | HO8 | 162.2° | 60.0° |
| C7 | C9 | C10 | O11 | 58.1° | 115.0° |
| C7 | C9 | C10 | N12 | 118.6° | 65.0° |
| C10 | C9 | C7 | C5 | 170.8° | 174.7° |
| C10 | C9 | C7 | O8 | 69.6° | 65.3° |
| C10 | C9 | C7 | H7 | 53.1° | 54.7° |
| C9 | C10 | O11 | N12 | 176.5° | 179.9° |
| C9 | C10 | N12 | C51 | 175.8° | 180.0° |
| C9 | C10 | N12 | H12 | 4.2° | 0.0° |
| H9 | C9 | C7 | C5 | 68.7° | 65.4° |
| H9 | C9 | C7 | O8 | 50.9° | 54.7° |
| H9 | C9 | C7 | H7 | 173.5° | 174.6° |
| H9 | C9 | C10 | O11 | 179.8° | 125.0° |
| H9 | C9 | C10 | N12 | 3.1° | 54.9° |
| C5 | C7 | O8 | H7 | 117.9° | 120.0° |
| C7 | C5 | C4 | O6 | 117.6° | 120.0° |
| C7 | C5 | C4 | H5 | 120.8° | 120.0° |
| C7 | C5 | O6 | H5 | 120.8° | 120.0° |
| C7 | C5 | C4 | C2 | 98.4° | 174.7° |
| C7 | C5 | C4 | O21 | 22.6° | 54.7° |
| C7 | C5 | C4 | H4 | 143.1° | 65.4° |
| C7 | C5 | O6 | HO6 | 96.7° | 60.0° |
| C5 | C7 | O8 | HO8 | 73.7° | 60.0° |
| O8 | C7 | C5 | C4 | 75.5° | 57.6° |
| O8 | C7 | C5 | O6 | 44.9° | 62.4° |
| O8 | C7 | C5 | H5 | 166.6° | 177.7° |
| H7 | C7 | C5 | C4 | 47.1° | 62.4° |
| H7 | C7 | C5 | O6 | 167.5° | 177.6° |
| H7 | C7 | C5 | H5 | 70.8° | 57.7° |
| H7 | C7 | O8 | HO8 | 44.2° | 180.0° |
| C4 | C5 | O6 | H5 | 117.9° | 120.0° |
| C5 | C4 | C2 | O21 | 121.2° | 120.0° |
| C5 | C4 | C2 | H4 | 118.4° | 120.0° |
| C5 | C4 | O21 | H4 | 118.5° | 120.0° |
| C5 | C4 | C2 | O3 | 61.2° | 115.0° |
| C5 | C4 | C2 | N1 | 121.2° | 65.0° |
| C5 | C4 | O21 | C22 | 145.5° | 149.3° |
| C4 | C5 | O6 | HO6 | 24.6° | 60.0° |
| O6 | C5 | C4 | C2 | 144.0° | 65.3° |
| O6 | C5 | C4 | O21 | 94.9° | 174.7° |
| O6 | C5 | C4 | H4 | 25.5° | 54.6° |
| H5 | C5 | C4 | C2 | 22.4° | 54.6° |
| H5 | C5 | C4 | O21 | 143.4° | 65.3° |
| H5 | C5 | C4 | H4 | 96.2° | 174.6° |
| H5 | C5 | O6 | HO6 | 142.5° | 180.0° |
| C2 | C4 | O21 | H4 | 118.6° | 120.0° |
| C4 | C2 | O3 | N1 | 177.5° | 180.0° |
| C4 | C2 | N1 | C41 | 177.3° | 180.0° |
| C4 | C2 | N1 | HN1 | 2.7° | 0.0° |
| C2 | C4 | O21 | C22 | 91.6° | 90.8° |
| O21 | C4 | C2 | O3 | 60.0° | 5.0° |
| O21 | C4 | C2 | N1 | 117.6° | 175.0° |
| C4 | O21 | C22 | H221 | 41.9° | 55.4° |
| C4 | O21 | C22 | H222 | 164.4° | 64.7° |
| H4 | C4 | C2 | O3 | 179.6° | 125.0° |
| H4 | C4 | C2 | N1 | 2.8° | 55.0° |
| H4 | C4 | O21 | C22 | 27.0° | 29.2° |
| O3 | C2 | N1 | C41 | 0.2° | 0.0° |
| O3 | C2 | N1 | HN1 | 179.8° | 180.0° |
| C2 | N1 | C41 | HN1 | 180.0° | 180.0° |
| C2 | N1 | C41 | C42 | 93.4° | 87.8° |
| C2 | N1 | C41 | C49 | 148.5° | 156.4° |
| C2 | N1 | C41 | H41 | 31.3° | 34.3° |
| N1 | C41 | C42 | C49 | 130.6° | 118.9° |
| N1 | C41 | C42 | H41 | 110.3° | 122.1° |
| N1 | C41 | C49 | H41 | 109.5° | 122.0° |
| N1 | C41 | C42 | C47 | 151.4° | 136.0° |
| N1 | C41 | C42 | C43 | 28.3° | 43.8° |
| N1 | C41 | C49 | O50 | 39.0° | 26.9° |
| N1 | C41 | C49 | C48 | 158.2° | 145.3° |
| N1 | C41 | C49 | H49 | 81.1° | 96.5° |
| HN1 | N1 | C41 | C42 | 86.5° | 92.2° |
| HN1 | N1 | C41 | C49 | 31.6° | 23.7° |
| HN1 | N1 | C41 | H41 | 148.7° | 145.7° |
| O21 | C22 | H221 | H222 | 118.4° | 120.0° |
| O11 | C10 | N12 | C51 | 0.7° | 0.0° |
| O11 | C10 | N12 | H12 | 179.3° | 180.0° |
| C10 | N12 | C51 | H12 | 180.0° | 180.0° |
| C10 | N12 | C51 | C52 | 96.3° | 86.4° |
| C10 | N12 | C51 | C59 | 145.4° | 158.0° |
| C10 | N12 | C51 | H51 | 29.3° | 35.6° |
| N12 | C51 | C52 | C59 | 131.0° | 119.0° |
| N12 | C51 | C52 | H51 | 111.0° | 122.0° |
| N12 | C51 | C59 | H51 | 110.0° | 122.3° |
| N12 | C51 | C52 | C57 | 150.0° | 136.2° |
| N12 | C51 | C52 | C53 | 29.8° | 43.8° |
| N12 | C51 | C59 | O60 | 34.8° | 26.9° |
| N12 | C51 | C59 | C58 | 154.0° | 145.3° |
| N12 | C51 | C59 | H59 | 85.4° | 96.5° |
| H12 | N12 | C51 | C52 | 83.7° | 93.6° |
| H12 | N12 | C51 | C59 | 34.5° | 22.0° |
| H12 | N12 | C51 | H51 | 150.7° | 144.4° |
| C52 | C51 | C59 | H51 | 126.4° | 118.8° |
| C51 | C52 | C57 | C53 | 179.9° | 180.0° |
| C51 | C52 | C57 | C56 | 179.9° | 180.0° |
| C51 | C52 | C57 | C58 | 0.1° | 0.0° |
| C51 | C52 | C53 | C54 | 179.9° | 180.0° |
| C51 | C52 | C53 | H53 | 0.1° | 0.0° |
| C52 | C51 | C59 | O60 | 88.8° | 92.0° |
| C52 | C51 | C59 | C58 | 30.5° | 26.4° |
| C52 | C51 | C59 | H59 | 151.0° | 144.6° |
| C59 | C51 | C52 | C57 | 19.0° | 17.2° |
| C59 | C51 | C52 | C53 | 160.8° | 162.8° |
| C51 | C59 | C58 | C57 | 31.0° | 26.5° |
| C51 | C59 | O60 | C58 | 116.3° | 113.2° |
| C51 | C59 | O60 | H59 | 123.0° | 123.4° |
| C51 | C59 | C58 | H59 | 122.9° | 118.3° |
| C51 | C59 | O60 | H60 | 95.9° | 177.3° |
| C51 | C59 | C58 | H581 | 153.9° | 145.4° |
| C51 | C59 | C58 | H582 | 88.9° | 92.5° |
| H51 | C51 | C52 | C57 | 99.0° | 101.8° |
| H51 | C51 | C52 | C53 | 81.2° | 78.3° |
| H51 | C51 | C59 | O60 | 144.8° | 149.2° |
| H51 | C51 | C59 | C58 | 95.9° | 92.4° |
| H51 | C51 | C59 | H59 | 24.6° | 25.9° |
| C52 | C57 | C56 | C58 | 180.0° | 179.9° |
| C57 | C52 | C53 | C54 | 0.0° | 0.0° |
| C57 | C52 | C53 | H53 | 180.0° | 180.0° |
| C52 | C57 | C56 | C55 | 0.0° | 0.1° |
| C52 | C57 | C58 | C59 | 19.1° | 17.2° |
| C52 | C57 | C56 | H56 | 180.0° | 180.0° |
| C52 | C57 | C58 | H581 | 141.9° | 136.1° |
| C52 | C57 | C58 | H582 | 100.9° | 101.7° |
| C53 | C52 | C57 | C56 | 0.1° | 0.1° |
| C53 | C52 | C57 | C58 | 179.9° | 180.0° |
| C52 | C53 | C54 | H53 | 180.0° | 180.0° |
| C52 | C53 | C54 | C55 | 0.1° | 0.0° |
| C52 | C53 | C54 | H54 | 179.9° | 180.0° |
| C57 | C56 | C55 | C54 | 0.1° | 0.1° |
| C57 | C56 | C55 | H56 | 180.0° | 179.9° |
| C57 | C56 | C55 | H55 | 179.9° | 180.0° |
| C56 | C57 | C58 | C59 | 160.9° | 162.9° |
| C56 | C57 | C58 | H581 | 38.1° | 43.9° |
| C56 | C57 | C58 | H582 | 79.1° | 78.2° |
| C58 | C57 | C56 | C55 | 180.0° | 180.0° |
| C57 | C58 | C59 | O60 | 85.6° | 91.9° |
| C57 | C58 | C59 | H581 | 122.8° | 118.9° |
| C57 | C58 | C59 | H582 | 120.0° | 118.9° |
| C57 | C58 | C59 | H59 | 154.0° | 144.8° |
| C58 | C57 | C56 | H56 | 0.0° | 0.1° |
| C57 | C58 | H581 | H582 | 122.1° | 122.2° |
| C53 | C54 | C55 | H54 | 180.0° | 180.0° |
| C53 | C54 | C55 | C56 | 0.1° | 0.1° |
| C53 | C54 | C55 | H55 | 179.9° | 180.0° |
| H53 | C53 | C54 | C55 | 179.9° | 180.0° |
| H53 | C53 | C54 | H54 | 0.1° | 0.0° |
| C54 | C55 | C56 | H55 | 180.0° | 179.9° |
| C54 | C55 | C56 | H56 | 179.9° | 180.0° |
| H54 | C54 | C55 | C56 | 179.8° | 180.0° |
| H54 | C54 | C55 | H55 | 0.2° | 0.0° |
| H55 | C55 | C56 | H56 | 0.1° | 0.1° |
| O60 | C59 | C58 | H59 | 120.4° | 123.4° |
| O60 | C59 | C58 | H581 | 37.3° | 27.0° |
| O60 | C59 | C58 | H582 | 154.4° | 149.2° |
| C58 | C59 | O60 | H60 | 147.8° | 64.1° |
| C59 | C58 | H581 | H582 | 122.1° | 122.1° |
| H59 | C59 | O60 | H60 | 27.0° | 59.3° |
| H59 | C59 | C58 | H581 | 83.2° | 96.3° |
| H59 | C59 | C58 | H582 | 34.0° | 25.8° |
| C42 | C41 | C49 | H41 | 125.8° | 119.0° |
| C41 | C42 | C47 | C43 | 179.7° | 179.8° |
| C41 | C42 | C47 | C46 | 179.8° | 180.0° |
| C41 | C42 | C47 | C48 | 0.1° | 0.1° |
| C41 | C42 | C43 | C44 | 179.7° | 179.9° |
| C41 | C42 | C43 | H43 | 0.3° | 0.1° |
| C42 | C41 | C49 | O50 | 85.7° | 92.1° |
| C42 | C41 | C49 | C48 | 33.5° | 26.3° |
| C42 | C41 | C49 | H49 | 154.2° | 144.5° |
| C49 | C41 | C42 | C47 | 20.8° | 17.1° |
| C49 | C41 | C42 | C43 | 158.9° | 162.7° |
| C41 | C49 | C48 | C47 | 34.2° | 26.3° |
| C41 | C49 | O50 | C48 | 116.1° | 113.1° |
| C41 | C49 | O50 | H49 | 123.0° | 123.5° |
| C41 | C49 | C48 | H49 | 122.9° | 118.3° |
| C41 | C49 | O50 | H50 | 90.5° | 180.0° |
| C41 | C49 | C48 | H481 | 157.3° | 145.3° |
| C41 | C49 | C48 | H482 | 85.8° | 92.6° |
| H41 | C41 | C42 | C47 | 98.3° | 101.9° |
| H41 | C41 | C42 | C43 | 82.0° | 78.3° |
| H41 | C41 | C49 | O50 | 148.5° | 148.9° |
| H41 | C41 | C49 | C48 | 92.3° | 92.7° |
| H41 | C41 | C49 | H49 | 28.4° | 25.5° |
| C42 | C47 | C46 | C48 | 179.9° | 179.9° |
| C47 | C42 | C43 | C44 | 0.0° | 0.1° |
| C47 | C42 | C43 | H43 | 180.0° | 179.9° |
| C42 | C47 | C46 | C45 | 0.0° | 0.1° |
| C42 | C47 | C48 | C49 | 21.0° | 17.2° |
| C42 | C47 | C46 | H46 | 179.9° | 180.0° |
| C42 | C47 | C48 | H481 | 144.0° | 136.2° |
| C42 | C47 | C48 | H482 | 99.0° | 101.7° |
| C43 | C42 | C47 | C46 | 0.0° | 0.2° |
| C43 | C42 | C47 | C48 | 179.9° | 179.9° |
| C42 | C43 | C44 | H43 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.1° | 0.1° |
| C42 | C43 | C44 | H44 | 179.9° | 180.0° |
| C47 | C46 | C45 | C44 | 0.0° | 0.1° |
| C47 | C46 | C45 | H46 | 180.0° | 179.9° |
| C47 | C46 | C45 | H45 | 180.0° | 180.0° |
| C46 | C47 | C48 | C49 | 158.9° | 162.9° |
| C46 | C47 | C48 | H481 | 35.9° | 43.9° |
| C46 | C47 | C48 | H482 | 81.1° | 78.2° |
| C48 | C47 | C46 | C45 | 179.8° | 180.0° |
| C47 | C48 | C49 | O50 | 82.6° | 92.0° |
| C47 | C48 | C49 | H481 | 123.1° | 118.9° |
| C47 | C48 | C49 | H482 | 120.0° | 118.9° |
| C47 | C48 | C49 | H49 | 157.1° | 144.6° |
| C48 | C47 | C46 | H46 | 0.2° | 0.1° |
| C47 | C48 | H481 | H482 | 122.3° | 122.1° |
| C43 | C44 | C45 | H44 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 0.1° | 0.1° |
| C43 | C44 | C45 | H45 | 179.9° | 180.0° |
| H43 | C43 | C44 | C45 | 179.9° | 180.0° |
| H43 | C43 | C44 | H44 | 0.1° | 0.0° |
| C44 | C45 | C46 | H45 | 180.0° | 179.9° |
| C44 | C45 | C46 | H46 | 180.0° | 180.0° |
| H44 | C44 | C45 | C46 | 179.9° | 180.0° |
| H44 | C44 | C45 | H45 | 0.1° | 0.1° |
| H45 | C45 | C46 | H46 | 0.0° | 0.1° |
| O50 | C49 | C48 | H49 | 120.3° | 123.4° |
| O50 | C49 | C48 | H481 | 40.5° | 26.9° |
| O50 | C49 | C48 | H482 | 157.4° | 149.1° |
| C48 | C49 | O50 | H50 | 25.6° | 66.9° |
| C49 | C48 | H481 | H482 | 122.3° | 122.2° |
| H49 | C49 | O50 | H50 | 146.5° | 56.5° |
| H49 | C49 | C48 | H481 | 79.8° | 96.5° |
| H49 | C49 | C48 | H482 | 37.1° | 25.7° |
