BEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.43Å | 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 | 1.43Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | doub | 1.38Å | 1.44Å | Aromatic |
| C33 | C38 | sing | 1.38Å | 1.43Å | Aromatic |
| C33 | C32 | sing | 1.51Å | 1.53Å | |
| 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 | 1.43Å | 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 | 1.47Å | |
| C9 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | C5 | sing | 1.53Å | 1.50Å | |
| C7 | O8 | sing | 1.43Å | 1.48Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.58Å | |
| C5 | O6 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C2 | sing | 1.51Å | 1.53Å | |
| C4 | O21 | sing | 1.43Å | 1.48Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | O3 | doub | 1.21Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C41 | sing | 1.47Å | 1.46Å | |
| 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 | 1.31Å | |
| N12 | C51 | sing | 1.47Å | 1.45Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C51 | C52 | sing | 1.51Å | 1.52Å | |
| C51 | C59 | sing | 1.54Å | 1.53Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C52 | C57 | doub | 1.38Å | 1.42Å | Aromatic |
| C52 | C53 | sing | 1.38Å | 1.43Å | Aromatic |
| C57 | C56 | sing | 1.38Å | 1.42Å | Aromatic |
| C57 | C58 | sing | 1.51Å | 1.51Å | |
| C53 | C54 | doub | 1.38Å | 1.43Å | 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 | 1.43Å | |
| C59 | C58 | sing | 1.54Å | 1.55Å | |
| 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 | 1.53Å | 1.59Å | |
| C41 | C45 | sing | 1.51Å | 1.52Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.56Å | |
| C42 | C44 | sing | 1.53Å | 1.56Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C45 | O46 | doub | 1.21Å | 1.25Å | |
| C45 | N47 | sing | 1.35Å | 1.38Å | |
| N47 | C48 | sing | 1.47Å | 1.45Å | |
| N47 | H47 | sing | 0.97Å | 1.00Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H483 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C28 | 120.0° | 120.0° |
| C24 | C23 | C22 | 120.2° | 120.0° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C28 | C23 | C22 | 119.8° | 120.0° |
| C23 | C28 | C27 | 120.1° | 120.0° |
| C23 | C28 | H28 | 120.0° | 120.0° |
| C23 | C22 | O21 | 113.6° | 109.5° |
| C23 | C22 | H221 | 107.2° | 109.5° |
| C23 | C22 | H222 | 108.1° | 109.5° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C26 | C25 | H25 | 120.0° | 119.9° |
| C25 | C26 | C27 | 120.0° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C27 | C26 | H26 | 120.0° | 120.0° |
| C26 | C27 | C28 | 119.6° | 120.0° |
| C26 | C27 | H27 | 120.2° | 120.0° |
| C28 | C27 | H27 | 120.2° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C34 | C33 | C38 | 119.9° | 120.0° |
| C34 | C33 | C32 | 119.9° | 120.0° |
| C33 | C34 | C35 | 119.8° | 120.0° |
| C33 | C34 | H34 | 120.1° | 120.0° |
| C38 | C33 | C32 | 120.1° | 120.0° |
| C33 | C38 | C37 | 119.9° | 120.0° |
| C33 | C38 | H38 | 120.1° | 120.0° |
| C33 | C32 | O31 | 114.0° | 109.5° |
| C33 | C32 | H321 | 106.9° | 109.5° |
| C33 | C32 | H322 | 108.0° | 109.5° |
| C35 | C34 | H34 | 120.1° | 120.0° |
| C34 | C35 | C36 | 119.8° | 120.0° |
| C34 | C35 | H35 | 120.1° | 120.0° |
| C36 | C35 | H35 | 120.1° | 120.0° |
| C35 | C36 | C37 | 120.4° | 120.0° |
| C35 | C36 | H36 | 119.8° | 120.0° |
| C37 | C36 | H36 | 119.8° | 120.0° |
| C36 | C37 | C38 | 120.2° | 120.0° |
| C36 | C37 | H37 | 119.9° | 120.0° |
| C38 | C37 | H37 | 119.9° | 120.0° |
| C37 | C38 | H38 | 120.1° | 120.0° |
| O31 | C32 | H321 | 106.9° | 109.4° |
| O31 | C32 | H322 | 108.0° | 109.4° |
| C32 | O31 | C9 | 115.0° | 106.8° |
| H321 | C32 | H322 | 113.1° | 109.5° |
| O31 | C9 | C7 | 107.5° | 109.5° |
| O31 | C9 | C10 | 111.8° | 109.5° |
| O31 | C9 | H9 | 108.0° | 109.4° |
| C7 | C9 | C10 | 105.6° | 109.5° |
| C7 | C9 | H9 | 114.0° | 109.4° |
| C9 | C7 | C5 | 113.3° | 109.5° |
| C9 | C7 | O8 | 109.1° | 109.4° |
| C9 | C7 | H7 | 106.6° | 109.4° |
| C10 | C9 | H9 | 109.9° | 109.5° |
| C9 | C10 | O11 | 116.7° | 120.0° |
| C9 | C10 | N12 | 119.4° | 120.0° |
| C5 | C7 | O8 | 107.9° | 109.5° |
| C5 | C7 | H7 | 107.9° | 109.5° |
| C7 | C5 | C4 | 111.3° | 109.5° |
| C7 | C5 | O6 | 105.1° | 109.5° |
| C7 | C5 | H5 | 112.7° | 109.4° |
| O8 | C7 | H7 | 112.2° | 109.5° |
| C7 | O8 | HO8 | 109.5° | 106.8° |
| C4 | C5 | O6 | 113.4° | 109.5° |
| C4 | C5 | H5 | 104.2° | 109.5° |
| C5 | C4 | C2 | 113.4° | 109.4° |
| C5 | C4 | O21 | 109.7° | 109.5° |
| C5 | C4 | H4 | 106.6° | 109.5° |
| O6 | C5 | H5 | 110.5° | 109.4° |
| C5 | O6 | HO6 | 109.5° | 106.8° |
| C2 | C4 | O21 | 109.4° | 109.5° |
| C2 | C4 | H4 | 107.0° | 109.4° |
| C4 | C2 | O3 | 118.4° | 120.0° |
| C4 | C2 | N1 | 118.2° | 120.1° |
| O21 | C4 | H4 | 110.8° | 109.5° |
| C4 | O21 | C22 | 115.0° | 106.9° |
| O3 | C2 | N1 | 123.5° | 120.0° |
| C2 | N1 | C41 | 123.4° | 120.0° |
| C2 | N1 | HN1 | 118.3° | 120.0° |
| C41 | N1 | HN1 | 118.3° | 120.0° |
| N1 | C41 | C42 | 124.1° | 109.5° |
| N1 | C41 | C45 | 103.4° | 109.5° |
| N1 | C41 | H41 | 104.9° | 109.5° |
| O21 | C22 | H221 | 107.2° | 109.5° |
| O21 | C22 | H222 | 108.1° | 109.4° |
| H221 | C22 | H222 | 112.8° | 109.4° |
| O11 | C10 | N12 | 124.0° | 120.0° |
| C10 | N12 | C51 | 126.9° | 120.0° |
| C10 | N12 | H12 | 116.6° | 120.0° |
| C51 | N12 | H12 | 116.5° | 120.0° |
| N12 | C51 | C52 | 110.8° | 110.3° |
| N12 | C51 | C59 | 121.0° | 110.3° |
| N12 | C51 | H51 | 97.8° | 110.3° |
| C52 | C51 | C59 | 100.2° | 105.2° |
| C52 | C51 | H51 | 119.4° | 110.3° |
| C51 | C52 | C57 | 111.9° | 109.7° |
| C51 | C52 | C53 | 128.8° | 130.5° |
| C59 | C51 | H51 | 108.9° | 110.3° |
| C51 | C59 | O60 | 106.0° | 110.8° |
| C51 | C59 | C58 | 107.3° | 102.4° |
| C51 | C59 | H59 | 113.2° | 110.8° |
| C57 | C52 | C53 | 119.4° | 119.8° |
| C52 | C57 | C56 | 122.4° | 119.9° |
| C52 | C57 | C58 | 109.4° | 109.8° |
| C52 | C53 | C54 | 119.5° | 120.2° |
| C52 | C53 | H53 | 120.2° | 119.8° |
| C56 | C57 | C58 | 128.2° | 130.4° |
| C57 | C56 | C55 | 117.9° | 120.2° |
| C57 | C56 | H56 | 121.0° | 119.9° |
| C57 | C58 | C59 | 101.1° | 105.2° |
| C57 | C58 | H581 | 114.1° | 110.3° |
| C57 | C58 | H582 | 112.4° | 110.3° |
| C54 | C53 | H53 | 120.3° | 119.9° |
| C53 | C54 | C55 | 120.0° | 120.0° |
| C53 | C54 | H54 | 120.0° | 120.0° |
| C55 | C54 | H54 | 120.0° | 120.1° |
| C54 | C55 | C56 | 120.9° | 119.9° |
| C54 | C55 | H55 | 119.6° | 120.0° |
| C56 | C55 | H55 | 119.6° | 120.1° |
| C55 | C56 | H56 | 121.0° | 119.8° |
| O60 | C59 | C58 | 109.8° | 111.0° |
| O60 | C59 | H59 | 110.8° | 110.8° |
| C59 | O60 | H60 | 109.5° | 106.8° |
| C58 | C59 | H59 | 109.6° | 110.8° |
| C59 | C58 | H581 | 114.1° | 110.3° |
| C59 | C58 | H582 | 112.3° | 110.3° |
| H581 | C58 | H582 | 103.2° | 110.3° |
| C42 | C41 | C45 | 112.6° | 109.5° |
| C42 | C41 | H41 | 93.9° | 109.5° |
| C41 | C42 | C43 | 115.6° | 109.5° |
| C41 | C42 | C44 | 113.7° | 109.5° |
| C41 | C42 | H42 | 102.0° | 109.5° |
| C45 | C41 | H41 | 118.6° | 109.5° |
| C41 | C45 | O46 | 119.6° | 120.0° |
| C41 | C45 | N47 | 115.2° | 120.0° |
| C43 | C42 | C44 | 110.4° | 109.5° |
| C43 | C42 | H42 | 106.0° | 109.5° |
| C42 | C43 | H431 | 109.5° | 109.5° |
| C42 | C43 | H432 | 109.4° | 109.5° |
| C42 | C43 | H433 | 109.5° | 109.4° |
| C44 | C42 | H42 | 108.2° | 109.4° |
| C42 | C44 | H441 | 109.5° | 109.5° |
| C42 | C44 | H442 | 109.5° | 109.5° |
| C42 | C44 | H443 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H431 | C43 | H433 | 109.5° | 109.4° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H441 | C44 | H443 | 109.5° | 109.4° |
| H442 | C44 | H443 | 109.5° | 109.4° |
| O46 | C45 | N47 | 125.3° | 120.0° |
| C45 | N47 | C48 | 117.7° | 120.0° |
| C45 | N47 | H47 | 121.1° | 120.0° |
| C48 | N47 | H47 | 121.1° | 120.0° |
| N47 | C48 | H481 | 109.5° | 109.5° |
| N47 | C48 | H482 | 109.5° | 109.4° |
| N47 | C48 | H483 | 109.5° | 109.4° |
| H481 | C48 | H482 | 109.4° | 109.5° |
| H481 | C48 | H483 | 109.5° | 109.5° |
| H482 | C48 | H483 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C28 | C22 | 179.4° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H25 | 180.0° | 179.9° |
| C24 | C23 | C28 | C27 | 0.1° | 0.6° |
| C24 | C23 | C28 | H28 | 180.0° | 180.0° |
| C24 | C23 | C22 | O21 | 127.4° | 90.0° |
| C24 | C23 | C22 | H221 | 9.2° | 30.0° |
| C24 | C23 | C22 | H222 | 112.6° | 150.0° |
| C28 | C23 | C24 | C25 | 0.1° | 0.3° |
| C28 | C23 | C24 | H24 | 179.9° | 179.7° |
| C23 | C28 | C27 | C26 | 0.0° | 0.5° |
| C23 | C28 | C27 | H28 | 180.0° | 179.5° |
| C23 | C28 | C27 | H27 | 180.0° | 179.7° |
| C28 | C23 | C22 | O21 | 52.0° | 90.3° |
| C28 | C23 | C22 | H221 | 170.2° | 149.7° |
| C28 | C23 | C22 | H222 | 68.0° | 29.7° |
| C22 | C23 | C24 | C25 | 179.5° | 180.0° |
| C22 | C23 | C24 | H24 | 0.5° | 0.0° |
| C22 | C23 | C28 | C27 | 179.5° | 179.7° |
| C22 | C23 | C28 | H28 | 0.6° | 0.3° |
| C23 | C22 | O21 | C4 | 78.9° | 175.5° |
| C23 | C22 | O21 | H221 | 118.2° | 120.0° |
| C23 | C22 | O21 | H222 | 120.0° | 120.0° |
| C23 | C22 | H221 | H222 | 118.9° | 120.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| H24 | C24 | C25 | C26 | 180.0° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| 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 | 179.9° | 179.8° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.2° |
| C34 | C33 | C38 | C32 | 178.8° | 179.7° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.0° |
| C33 | C34 | C35 | H35 | 179.9° | 179.9° |
| C34 | C33 | C38 | C37 | 0.3° | 0.5° |
| C34 | C33 | C38 | H38 | 179.7° | 180.0° |
| C34 | C33 | C32 | O31 | 61.3° | 90.0° |
| C34 | C33 | C32 | H321 | 179.3° | 29.9° |
| C34 | C33 | C32 | H322 | 58.7° | 150.0° |
| C38 | C33 | C34 | C35 | 0.2° | 0.3° |
| C38 | C33 | C34 | H34 | 179.8° | 179.7° |
| C33 | C38 | C37 | C36 | 0.2° | 0.4° |
| C33 | C38 | C37 | H38 | 180.0° | 179.5° |
| C33 | C38 | C37 | H37 | 179.8° | 179.7° |
| C38 | C33 | C32 | O31 | 117.5° | 90.3° |
| C38 | C33 | C32 | H321 | 0.5° | 149.8° |
| C38 | C33 | C32 | H322 | 122.5° | 29.7° |
| C32 | C33 | C34 | C35 | 179.0° | 180.0° |
| C32 | C33 | C34 | H34 | 0.9° | 0.0° |
| C32 | C33 | C38 | C37 | 179.1° | 179.8° |
| C32 | C33 | C38 | H38 | 0.9° | 0.3° |
| C33 | C32 | O31 | H321 | 118.0° | 120.0° |
| C33 | C32 | O31 | H322 | 120.0° | 120.0° |
| C33 | C32 | H321 | H322 | 118.8° | 120.0° |
| C33 | C32 | O31 | C9 | 72.5° | 175.3° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| 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 | 0.1° | 0.2° |
| C35 | C36 | C37 | H37 | 179.9° | 180.0° |
| H35 | C35 | C36 | C37 | 180.0° | 180.0° |
| H35 | C35 | C36 | H36 | 0.1° | 0.0° |
| C36 | C37 | C38 | H37 | 180.0° | 179.8° |
| C36 | C37 | C38 | H38 | 179.8° | 179.9° |
| H36 | C36 | C37 | C38 | 179.9° | 179.8° |
| H36 | C36 | C37 | H37 | 0.1° | 0.0° |
| H37 | C37 | C38 | H38 | 0.2° | 0.2° |
| O31 | C32 | H321 | H322 | 118.7° | 120.0° |
| C32 | O31 | C9 | C7 | 152.3° | 149.1° |
| C32 | O31 | C9 | C10 | 92.3° | 90.8° |
| C32 | O31 | C9 | H9 | 28.8° | 29.2° |
| H321 | C32 | O31 | C9 | 45.5° | 55.3° |
| H322 | C32 | O31 | C9 | 167.5° | 64.7° |
| O31 | C9 | C7 | C10 | 119.5° | 120.1° |
| O31 | C9 | C7 | H9 | 119.8° | 119.9° |
| O31 | C9 | C10 | H9 | 120.0° | 120.0° |
| O31 | C9 | C7 | C5 | 54.0° | 54.7° |
| O31 | C9 | C7 | O8 | 174.1° | 174.7° |
| O31 | C9 | C7 | H7 | 64.6° | 65.3° |
| O31 | C9 | C10 | O11 | 55.4° | 5.0° |
| O31 | C9 | C10 | N12 | 123.7° | 175.0° |
| C7 | C9 | C10 | H9 | 123.4° | 120.0° |
| C9 | C7 | C5 | O8 | 120.8° | 120.0° |
| C9 | C7 | C5 | H7 | 117.8° | 120.0° |
| C9 | C7 | O8 | H7 | 117.9° | 119.9° |
| C9 | C7 | C5 | C4 | 160.4° | 177.7° |
| C9 | C7 | C5 | O6 | 76.5° | 57.7° |
| C9 | C7 | C5 | H5 | 43.8° | 62.3° |
| C9 | C7 | O8 | HO8 | 161.9° | 60.0° |
| C7 | C9 | C10 | O11 | 61.2° | 115.0° |
| C7 | C9 | C10 | N12 | 119.7° | 65.0° |
| C10 | C9 | C7 | C5 | 173.4° | 174.8° |
| C10 | C9 | C7 | O8 | 66.4° | 65.2° |
| C10 | C9 | C7 | H7 | 54.9° | 54.7° |
| C9 | C10 | O11 | N12 | 179.1° | 180.0° |
| C9 | C10 | N12 | C51 | 179.0° | 180.0° |
| C9 | C10 | N12 | H12 | 1.0° | 0.0° |
| H9 | C9 | C7 | C5 | 65.8° | 65.2° |
| H9 | C9 | C7 | O8 | 54.4° | 54.8° |
| H9 | C9 | C7 | H7 | 175.7° | 174.8° |
| H9 | C9 | C10 | O11 | 175.4° | 125.0° |
| H9 | C9 | C10 | N12 | 3.7° | 55.0° |
| C5 | C7 | O8 | H7 | 118.7° | 120.0° |
| C7 | C5 | C4 | O6 | 118.2° | 120.0° |
| C7 | C5 | C4 | H5 | 121.7° | 120.0° |
| C7 | C5 | O6 | H5 | 121.8° | 119.9° |
| C7 | C5 | C4 | C2 | 98.4° | 175.0° |
| C7 | C5 | C4 | O21 | 24.2° | 54.9° |
| C7 | C5 | C4 | H4 | 144.2° | 65.1° |
| C7 | C5 | O6 | HO6 | 96.9° | 60.0° |
| C5 | C7 | O8 | HO8 | 74.7° | 60.0° |
| O8 | C7 | C5 | C4 | 78.7° | 57.7° |
| O8 | C7 | C5 | O6 | 44.3° | 62.3° |
| O8 | C7 | C5 | H5 | 164.7° | 177.7° |
| H7 | C7 | C5 | C4 | 42.7° | 62.3° |
| H7 | C7 | C5 | O6 | 165.7° | 177.7° |
| H7 | C7 | C5 | H5 | 73.9° | 57.7° |
| H7 | C7 | O8 | HO8 | 44.0° | 180.0° |
| C4 | C5 | O6 | H5 | 116.6° | 120.1° |
| C5 | C4 | C2 | O21 | 122.8° | 120.1° |
| C5 | C4 | C2 | H4 | 117.2° | 120.0° |
| C5 | C4 | O21 | H4 | 117.4° | 120.0° |
| C5 | C4 | C2 | O3 | 66.3° | 115.0° |
| C5 | C4 | C2 | N1 | 114.2° | 65.0° |
| C5 | C4 | O21 | C22 | 139.4° | 148.7° |
| C4 | C5 | O6 | HO6 | 24.8° | 60.0° |
| O6 | C5 | C4 | C2 | 143.5° | 65.0° |
| O6 | C5 | C4 | O21 | 93.9° | 174.9° |
| O6 | C5 | C4 | H4 | 26.1° | 54.9° |
| H5 | C5 | C4 | C2 | 23.3° | 55.0° |
| H5 | C5 | C4 | O21 | 145.9° | 65.1° |
| H5 | C5 | C4 | H4 | 94.1° | 174.9° |
| H5 | C5 | O6 | HO6 | 141.4° | 179.9° |
| C2 | C4 | O21 | H4 | 117.7° | 120.0° |
| C4 | C2 | O3 | N1 | 179.5° | 180.0° |
| C4 | C2 | N1 | C41 | 179.7° | 180.0° |
| C4 | C2 | N1 | HN1 | 0.3° | 0.0° |
| C2 | C4 | O21 | C22 | 95.6° | 91.3° |
| O21 | C4 | C2 | O3 | 56.5° | 5.0° |
| O21 | C4 | C2 | N1 | 123.0° | 175.0° |
| C4 | O21 | C22 | H221 | 39.2° | 55.5° |
| C4 | O21 | C22 | H222 | 161.1° | 64.4° |
| H4 | C4 | C2 | O3 | 176.6° | 125.0° |
| H4 | C4 | C2 | N1 | 3.0° | 55.0° |
| H4 | C4 | O21 | C22 | 22.0° | 28.6° |
| 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 | 85.9° | 85.0° |
| C2 | N1 | C41 | C45 | 144.4° | 155.0° |
| C2 | N1 | C41 | H41 | 19.5° | 35.0° |
| N1 | C41 | C42 | C45 | 125.8° | 120.0° |
| N1 | C41 | C42 | H41 | 111.0° | 120.0° |
| N1 | C41 | C45 | H41 | 115.5° | 120.0° |
| N1 | C41 | C42 | C43 | 125.0° | 60.0° |
| N1 | C41 | C42 | C44 | 4.3° | 60.0° |
| N1 | C41 | C42 | H42 | 120.5° | 180.0° |
| N1 | C41 | C45 | O46 | 46.9° | 0.0° |
| N1 | C41 | C45 | N47 | 133.4° | 180.0° |
| HN1 | N1 | C41 | C42 | 94.1° | 95.0° |
| HN1 | N1 | C41 | C45 | 35.6° | 25.0° |
| HN1 | N1 | C41 | H41 | 160.5° | 144.9° |
| O21 | C22 | H221 | H222 | 118.9° | 119.9° |
| O11 | C10 | N12 | C51 | 0.1° | 0.0° |
| O11 | C10 | N12 | H12 | 179.9° | 180.0° |
| C10 | N12 | C51 | H12 | 180.0° | 180.0° |
| C10 | N12 | C51 | C52 | 99.1° | 87.8° |
| C10 | N12 | C51 | C59 | 144.2° | 156.4° |
| C10 | N12 | C51 | H51 | 26.5° | 34.3° |
| N12 | C51 | C52 | C59 | 128.9° | 119.0° |
| N12 | C51 | C52 | H51 | 112.4° | 122.1° |
| N12 | C51 | C59 | H51 | 111.9° | 122.1° |
| N12 | C51 | C52 | C57 | 147.7° | 136.1° |
| N12 | C51 | C52 | C53 | 32.2° | 43.8° |
| N12 | C51 | C59 | O60 | 34.9° | 26.9° |
| N12 | C51 | C59 | C58 | 152.2° | 145.3° |
| N12 | C51 | C59 | H59 | 86.8° | 96.5° |
| H12 | N12 | C51 | C52 | 80.9° | 92.2° |
| H12 | N12 | C51 | C59 | 35.9° | 23.6° |
| H12 | N12 | C51 | H51 | 153.5° | 145.7° |
| C52 | C51 | C59 | H51 | 126.1° | 119.0° |
| C51 | C52 | C57 | C53 | 179.9° | 179.9° |
| C51 | C52 | C57 | C56 | 179.8° | 180.0° |
| C51 | C52 | C57 | C58 | 0.1° | 0.1° |
| C51 | C52 | C53 | C54 | 179.9° | 179.9° |
| C51 | C52 | C53 | H53 | 0.1° | 0.1° |
| C52 | C51 | C59 | O60 | 87.1° | 92.1° |
| C52 | C51 | C59 | C58 | 30.2° | 26.3° |
| C52 | C51 | C59 | H59 | 151.2° | 144.5° |
| C59 | C51 | C52 | C57 | 18.8° | 17.1° |
| C59 | C51 | C52 | C53 | 161.1° | 162.7° |
| C51 | C59 | C58 | C57 | 30.7° | 26.4° |
| C51 | C59 | O60 | C58 | 115.6° | 113.1° |
| C51 | C59 | O60 | H59 | 123.2° | 123.4° |
| C51 | C59 | C58 | H59 | 123.2° | 118.2° |
| C51 | C59 | O60 | H60 | 98.2° | 180.0° |
| C51 | C59 | C58 | H581 | 153.6° | 145.3° |
| C51 | C59 | C58 | H582 | 89.3° | 92.6° |
| H51 | C51 | C52 | C57 | 99.9° | 101.9° |
| H51 | C51 | C52 | C53 | 80.3° | 78.3° |
| H51 | C51 | C59 | O60 | 146.8° | 148.9° |
| H51 | C51 | C59 | C58 | 95.9° | 92.7° |
| H51 | C51 | C59 | H59 | 25.1° | 25.5° |
| C52 | C57 | C56 | C58 | 179.8° | 179.9° |
| C57 | C52 | C53 | C54 | 0.0° | 0.1° |
| C57 | C52 | C53 | H53 | 180.0° | 179.9° |
| C52 | C57 | C56 | C55 | 0.1° | 0.1° |
| C52 | C57 | C58 | C59 | 18.7° | 17.3° |
| C52 | C57 | C56 | H56 | 179.9° | 179.9° |
| C52 | C57 | C58 | H581 | 141.6° | 136.2° |
| C52 | C57 | C58 | H582 | 101.3° | 101.7° |
| C53 | C52 | C57 | C56 | 0.1° | 0.1° |
| C53 | C52 | C57 | C58 | 179.9° | 179.9° |
| C52 | C53 | C54 | H53 | 180.0° | 179.9° |
| C52 | C53 | C54 | C55 | 0.1° | 0.1° |
| C52 | C53 | C54 | H54 | 179.9° | 179.9° |
| C57 | C56 | C55 | C54 | 0.1° | 0.0° |
| C57 | C56 | C55 | H56 | 180.0° | 180.0° |
| C57 | C56 | C55 | H55 | 180.0° | 180.0° |
| C56 | C57 | C58 | C59 | 161.2° | 162.8° |
| C56 | C57 | C58 | H581 | 38.3° | 43.9° |
| C56 | C57 | C58 | H582 | 78.8° | 78.2° |
| C58 | C57 | C56 | C55 | 179.9° | 180.0° |
| C57 | C58 | C59 | O60 | 84.1° | 91.9° |
| C57 | C58 | C59 | H581 | 122.9° | 118.9° |
| C57 | C58 | C59 | H582 | 120.0° | 119.0° |
| C57 | C58 | C59 | H59 | 153.9° | 144.5° |
| C58 | C57 | C56 | H56 | 0.1° | 0.0° |
| C57 | C58 | H581 | H582 | 122.2° | 122.1° |
| C53 | C54 | C55 | H54 | 180.0° | 180.0° |
| C53 | C54 | C55 | C56 | 0.0° | 0.0° |
| C53 | C54 | C55 | H55 | 179.9° | 180.0° |
| H53 | C53 | C54 | C55 | 179.9° | 180.0° |
| H53 | C53 | C54 | H54 | 0.0° | 0.0° |
| C54 | C55 | C56 | H55 | 180.0° | 180.0° |
| C54 | C55 | C56 | H56 | 180.0° | 180.0° |
| H54 | C54 | C55 | C56 | 180.0° | 180.0° |
| H54 | C54 | C55 | H55 | 0.0° | 0.0° |
| H55 | C55 | C56 | H56 | 0.0° | 0.1° |
| O60 | C59 | C58 | H59 | 122.0° | 123.5° |
| O60 | C59 | C58 | H581 | 38.8° | 27.0° |
| O60 | C59 | C58 | H582 | 155.9° | 149.1° |
| C58 | C59 | O60 | H60 | 146.2° | 66.9° |
| C59 | C58 | H581 | H582 | 122.2° | 122.1° |
| H59 | C59 | O60 | H60 | 25.0° | 56.6° |
| H59 | C59 | C58 | H581 | 83.1° | 96.5° |
| H59 | C59 | C58 | H582 | 33.9° | 25.6° |
| C42 | C41 | C45 | H41 | 108.1° | 120.1° |
| C41 | C42 | C43 | C44 | 130.9° | 120.0° |
| C41 | C42 | C43 | H42 | 112.1° | 120.0° |
| C41 | C42 | C44 | H42 | 112.5° | 120.0° |
| C41 | C42 | C43 | H431 | 35.3° | 180.0° |
| C41 | C42 | C43 | H432 | 84.7° | 60.0° |
| C41 | C42 | C43 | H433 | 155.3° | 60.1° |
| C41 | C42 | C44 | H441 | 105.9° | 60.0° |
| C41 | C42 | C44 | H442 | 134.1° | 180.0° |
| C41 | C42 | C44 | H443 | 14.1° | 60.0° |
| C42 | C41 | C45 | O46 | 89.4° | 120.0° |
| C42 | C41 | C45 | N47 | 90.3° | 60.0° |
| C45 | C41 | C42 | C43 | 0.8° | 180.0° |
| C45 | C41 | C42 | C44 | 130.1° | 60.0° |
| C45 | C41 | C42 | H42 | 113.7° | 60.0° |
| C41 | C45 | O46 | N47 | 179.6° | 179.9° |
| C41 | C45 | N47 | C48 | 179.8° | 180.0° |
| C41 | C45 | N47 | H47 | 0.2° | 0.0° |
| H41 | C41 | C42 | C43 | 124.0° | 60.0° |
| H41 | C41 | C42 | C44 | 106.7° | 180.0° |
| H41 | C41 | C42 | H42 | 9.6° | 60.0° |
| H41 | C41 | C45 | O46 | 162.5° | 119.9° |
| H41 | C41 | C45 | N47 | 17.8° | 60.0° |
| C43 | C42 | C44 | H42 | 115.6° | 120.0° |
| C42 | C43 | H431 | H432 | 120.0° | 120.0° |
| C42 | C43 | H431 | H433 | 120.0° | 120.0° |
| C42 | C43 | H432 | H433 | 120.0° | 120.0° |
| C43 | C42 | C44 | H441 | 122.2° | 180.0° |
| C43 | C42 | C44 | H442 | 2.2° | 60.0° |
| C43 | C42 | C44 | H443 | 117.8° | 60.0° |
| C44 | C42 | C43 | H431 | 166.2° | 60.0° |
| C44 | C42 | C43 | H432 | 46.3° | 180.0° |
| C44 | C42 | C43 | H433 | 73.7° | 60.0° |
| C42 | C44 | H441 | H442 | 120.0° | 120.1° |
| C42 | C44 | H441 | H443 | 120.0° | 120.0° |
| C42 | C44 | H442 | H443 | 120.0° | 120.0° |
| H42 | C42 | C43 | H431 | 76.8° | 60.0° |
| H42 | C42 | C43 | H432 | 163.2° | 60.0° |
| H42 | C42 | C43 | H433 | 43.2° | 179.9° |
| H42 | C42 | C44 | H441 | 6.7° | 60.1° |
| H42 | C42 | C44 | H442 | 113.3° | 60.0° |
| H42 | C42 | C44 | H443 | 126.7° | 180.0° |
| H431 | C43 | H432 | H433 | 120.0° | 120.0° |
| H441 | C44 | H442 | H443 | 120.0° | 119.9° |
| O46 | C45 | N47 | C48 | 0.1° | 0.0° |
| O46 | C45 | N47 | H47 | 179.9° | 179.9° |
| C45 | N47 | C48 | H47 | 180.0° | 180.0° |
| C45 | N47 | C48 | H481 | 110.1° | 60.0° |
| C45 | N47 | C48 | H482 | 9.9° | 60.0° |
| C45 | N47 | C48 | H483 | 129.9° | 180.0° |
| N47 | C48 | H481 | H482 | 120.0° | 120.0° |
| N47 | C48 | H481 | H483 | 120.0° | 120.0° |
| N47 | C48 | H482 | H483 | 120.1° | 119.9° |
| H47 | N47 | C48 | H481 | 69.9° | 120.0° |
| H47 | N47 | C48 | H482 | 170.1° | 120.0° |
| H47 | N47 | C48 | H483 | 50.1° | 0.0° |
| H481 | C48 | H482 | H483 | 120.0° | 120.1° |
