BE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.48Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.50Å | Aromatic |
| C01 | C23 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | sing | 1.38Å | 1.45Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.10Å | |
| C03 | C04 | doub | 1.38Å | 1.47Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.10Å | |
| C04 | C05 | sing | 1.38Å | 1.48Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.10Å | |
| C05 | C06 | doub | 1.38Å | 1.46Å | Aromatic |
| C05 | F50 | sing | 1.35Å | 1.46Å | |
| C06 | H06 | sing | 1.08Å | 1.10Å | |
| C07 | C08 | doub | 1.38Å | 1.48Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.46Å | Aromatic |
| C07 | C13 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.38Å | 1.49Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.10Å | |
| C09 | C10 | doub | 1.38Å | 1.50Å | Aromatic |
| C09 | F49 | sing | 1.35Å | 1.46Å | |
| C10 | C11 | sing | 1.38Å | 1.49Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | O14 | sing | 1.43Å | 1.46Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| O14 | C15 | sing | 1.43Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C26 | sing | 1.51Å | 1.49Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.47Å | |
| C16 | O25 | sing | 1.43Å | 1.49Å | |
| C16 | H16 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.58Å | |
| C17 | O24 | sing | 1.43Å | 1.45Å | |
| C17 | H17 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | O22 | sing | 1.43Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å | |
| C19 | O20 | doub | 1.21Å | 1.25Å | |
| C19 | N21 | sing | 1.35Å | 1.37Å | |
| N21 | C39 | sing | 1.46Å | 1.45Å | |
| N21 | H21 | sing | 0.97Å | 1.02Å | |
| O22 | C23 | sing | 1.43Å | 1.46Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C26 | O27 | doub | 1.21Å | 1.25Å | |
| C26 | N28 | sing | 1.35Å | 1.36Å | |
| N28 | C29 | sing | 1.47Å | 1.45Å | |
| N28 | H28 | sing | 0.97Å | 1.02Å | |
| C29 | C30 | sing | 1.52Å | 1.49Å | |
| C29 | C35 | sing | 1.54Å | 1.55Å | |
| C29 | H29 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | doub | 1.38Å | 1.46Å | Aromatic |
| C30 | C32 | sing | 1.38Å | 1.47Å | Aromatic |
| C31 | C37 | sing | 1.38Å | 1.47Å | Aromatic |
| C31 | C38 | sing | 1.51Å | 1.48Å | |
| C32 | C33 | doub | 1.38Å | 1.50Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | sing | 1.38Å | 1.47Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C37 | doub | 1.38Å | 1.47Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | O36 | sing | 1.43Å | 1.44Å | |
| C35 | C38 | sing | 1.54Å | 1.56Å | |
| C35 | H35 | sing | 1.09Å | 1.12Å | |
| O36 | H36 | sing | 0.97Å | 0.95Å | |
| C37 | H37 | sing | 1.08Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.11Å | |
| C38 | H382 | sing | 1.09Å | 1.12Å | |
| C39 | C40 | sing | 1.51Å | 1.53Å | |
| C39 | C45 | sing | 1.54Å | 1.56Å | |
| C39 | H39 | sing | 1.09Å | 1.12Å | |
| C40 | C41 | doub | 1.38Å | 1.46Å | Aromatic |
| C40 | C42 | sing | 1.38Å | 1.47Å | Aromatic |
| C41 | C47 | sing | 1.39Å | 1.48Å | Aromatic |
| C41 | C48 | sing | 1.51Å | 1.50Å | |
| C42 | C43 | doub | 1.38Å | 1.50Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.10Å | |
| C43 | C44 | sing | 1.38Å | 1.47Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.10Å | |
| C44 | C47 | doub | 1.38Å | 1.47Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.10Å | |
| C45 | O46 | sing | 1.43Å | 1.45Å | |
| C45 | C48 | sing | 1.54Å | 1.54Å | |
| C45 | H45 | sing | 1.09Å | 1.11Å | |
| O46 | H46 | sing | 0.97Å | 0.95Å | |
| C47 | H47 | sing | 1.08Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.11Å | |
| C48 | H482 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 116.7° | 120.0° |
| C02 | C01 | C23 | 116.9° | 119.9° |
| C01 | C02 | C03 | 122.6° | 120.0° |
| C01 | C02 | H02 | 118.7° | 120.1° |
| C06 | C01 | C23 | 126.4° | 120.0° |
| C01 | C06 | C05 | 121.2° | 120.0° |
| C01 | C06 | H06 | 119.4° | 120.0° |
| C01 | C23 | O22 | 113.5° | 109.4° |
| C01 | C23 | H231 | 110.8° | 109.4° |
| C01 | C23 | H232 | 110.7° | 109.4° |
| C03 | C02 | H02 | 118.7° | 119.9° |
| C02 | C03 | C04 | 120.2° | 120.0° |
| C02 | C03 | H03 | 119.9° | 120.0° |
| C04 | C03 | H03 | 119.9° | 120.0° |
| C03 | C04 | C05 | 119.0° | 120.0° |
| C03 | C04 | H04 | 120.5° | 120.0° |
| C05 | C04 | H04 | 120.5° | 120.0° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C04 | C05 | F50 | 119.8° | 120.0° |
| C06 | C05 | F50 | 119.8° | 120.0° |
| C05 | C06 | H06 | 119.4° | 120.1° |
| C08 | C07 | C12 | 120.2° | 120.0° |
| C08 | C07 | C13 | 122.7° | 120.0° |
| C07 | C08 | C09 | 119.3° | 120.0° |
| C07 | C08 | H08 | 120.4° | 120.0° |
| C12 | C07 | C13 | 117.2° | 120.0° |
| C07 | C12 | C11 | 121.7° | 120.1° |
| C07 | C12 | H12 | 119.2° | 119.9° |
| C07 | C13 | O14 | 113.8° | 109.4° |
| C07 | C13 | H131 | 110.6° | 109.4° |
| C07 | C13 | H132 | 110.6° | 109.5° |
| C09 | C08 | H08 | 120.4° | 120.0° |
| C08 | C09 | C10 | 119.7° | 119.9° |
| C08 | C09 | F49 | 119.9° | 120.0° |
| C10 | C09 | F49 | 120.4° | 120.0° |
| C09 | C10 | C11 | 119.0° | 119.9° |
| C09 | C10 | H10 | 120.5° | 120.0° |
| C11 | C10 | H10 | 120.5° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 119.2° | 120.0° |
| O14 | C13 | H131 | 110.6° | 109.5° |
| O14 | C13 | H132 | 110.6° | 109.4° |
| C13 | O14 | C15 | 118.1° | 106.8° |
| H131 | C13 | H132 | 99.7° | 109.6° |
| O14 | C15 | C16 | 114.4° | 109.5° |
| O14 | C15 | C26 | 116.4° | 109.5° |
| O14 | C15 | H15 | 108.3° | 109.5° |
| C16 | C15 | C26 | 100.7° | 109.5° |
| C16 | C15 | H15 | 108.3° | 109.5° |
| C15 | C16 | C17 | 110.0° | 109.4° |
| C15 | C16 | O25 | 112.1° | 109.4° |
| C15 | C16 | H16 | 109.2° | 109.5° |
| C26 | C15 | H15 | 108.3° | 109.5° |
| C15 | C26 | O27 | 118.6° | 120.0° |
| C15 | C26 | N28 | 118.1° | 120.0° |
| C17 | C16 | O25 | 107.0° | 109.5° |
| C17 | C16 | H16 | 109.2° | 109.5° |
| C16 | C17 | C18 | 109.0° | 109.4° |
| C16 | C17 | O24 | 109.1° | 109.5° |
| C16 | C17 | H17 | 108.2° | 109.6° |
| O25 | C16 | H16 | 109.2° | 109.5° |
| C16 | O25 | H25 | 112.1° | 106.9° |
| C18 | C17 | O24 | 113.9° | 109.4° |
| C18 | C17 | H17 | 108.2° | 109.4° |
| C17 | C18 | C19 | 114.3° | 109.5° |
| C17 | C18 | O22 | 112.4° | 109.5° |
| C17 | C18 | H18 | 106.7° | 109.5° |
| O24 | C17 | H17 | 108.2° | 109.5° |
| C17 | O24 | H24 | 109.1° | 106.8° |
| C19 | C18 | O22 | 109.7° | 109.5° |
| C19 | C18 | H18 | 106.7° | 109.5° |
| C18 | C19 | O20 | 120.7° | 120.0° |
| C18 | C19 | N21 | 118.7° | 120.0° |
| O22 | C18 | H18 | 106.7° | 109.4° |
| C18 | O22 | C23 | 118.4° | 106.8° |
| O20 | C19 | N21 | 120.6° | 120.0° |
| C19 | N21 | C39 | 124.3° | 120.0° |
| C19 | N21 | H21 | 117.8° | 120.0° |
| C39 | N21 | H21 | 117.8° | 120.0° |
| N21 | C39 | C40 | 112.7° | 110.3° |
| N21 | C39 | C45 | 112.9° | 110.3° |
| N21 | C39 | H39 | 110.0° | 110.3° |
| O22 | C23 | H231 | 110.7° | 109.6° |
| O22 | C23 | H232 | 110.8° | 109.5° |
| H231 | C23 | H232 | 99.6° | 109.5° |
| O27 | C26 | N28 | 123.3° | 120.0° |
| C26 | N28 | C29 | 123.5° | 120.0° |
| C26 | N28 | H28 | 118.3° | 120.0° |
| C29 | N28 | H28 | 118.2° | 120.0° |
| N28 | C29 | C30 | 110.6° | 110.3° |
| N28 | C29 | C35 | 116.2° | 110.5° |
| N28 | C29 | H29 | 109.6° | 110.3° |
| C30 | C29 | C35 | 100.8° | 104.9° |
| C30 | C29 | H29 | 109.6° | 110.4° |
| C29 | C30 | C31 | 109.7° | 109.8° |
| C29 | C30 | C32 | 129.7° | 130.4° |
| C35 | C29 | H29 | 109.6° | 110.5° |
| C29 | C35 | O36 | 107.8° | 110.9° |
| C29 | C35 | C38 | 104.2° | 102.6° |
| C29 | C35 | H35 | 110.2° | 110.8° |
| C31 | C30 | C32 | 120.5° | 119.8° |
| C30 | C31 | C37 | 121.4° | 119.9° |
| C30 | C31 | C38 | 109.2° | 109.8° |
| C30 | C32 | C33 | 118.8° | 120.2° |
| C30 | C32 | H32 | 120.6° | 119.8° |
| C37 | C31 | C38 | 129.4° | 130.4° |
| C31 | C37 | C34 | 118.1° | 120.2° |
| C31 | C37 | H37 | 120.9° | 119.9° |
| C31 | C38 | C35 | 101.4° | 105.2° |
| C31 | C38 | H381 | 115.3° | 110.4° |
| C31 | C38 | H382 | 115.3° | 110.3° |
| C33 | C32 | H32 | 120.6° | 119.9° |
| C32 | C33 | C34 | 119.3° | 120.0° |
| C32 | C33 | H33 | 120.3° | 120.0° |
| C34 | C33 | H33 | 120.3° | 120.0° |
| C33 | C34 | C37 | 121.9° | 119.9° |
| C33 | C34 | H34 | 119.1° | 120.1° |
| C37 | C34 | H34 | 119.1° | 120.0° |
| C34 | C37 | H37 | 120.9° | 119.9° |
| O36 | C35 | C38 | 114.0° | 110.8° |
| O36 | C35 | H35 | 110.2° | 110.7° |
| C35 | O36 | H36 | 107.8° | 106.9° |
| C38 | C35 | H35 | 110.2° | 110.9° |
| C35 | C38 | H381 | 115.3° | 110.3° |
| C35 | C38 | H382 | 115.3° | 110.3° |
| H381 | C38 | H382 | 95.2° | 110.3° |
| C40 | C39 | C45 | 101.0° | 105.2° |
| C40 | C39 | H39 | 110.0° | 110.3° |
| C39 | C40 | C41 | 109.2° | 109.6° |
| C39 | C40 | C42 | 130.3° | 130.5° |
| C45 | C39 | H39 | 110.0° | 110.3° |
| C39 | C45 | O46 | 107.6° | 110.8° |
| C39 | C45 | C48 | 103.7° | 102.4° |
| C39 | C45 | H45 | 110.7° | 110.8° |
| C41 | C40 | C42 | 120.5° | 119.8° |
| C40 | C41 | C47 | 121.0° | 119.8° |
| C40 | C41 | C48 | 108.4° | 109.8° |
| C40 | C42 | C43 | 119.4° | 120.3° |
| C40 | C42 | H42 | 120.3° | 119.8° |
| C47 | C41 | C48 | 130.6° | 130.4° |
| C41 | C47 | C44 | 118.5° | 120.2° |
| C41 | C47 | H47 | 120.8° | 119.9° |
| C41 | C48 | C45 | 103.1° | 105.2° |
| C41 | C48 | H481 | 114.7° | 110.3° |
| C41 | C48 | H482 | 114.6° | 110.3° |
| C43 | C42 | H42 | 120.3° | 119.9° |
| C42 | C43 | C44 | 119.2° | 120.0° |
| C42 | C43 | H43 | 120.4° | 120.0° |
| C44 | C43 | H43 | 120.4° | 120.0° |
| C43 | C44 | C47 | 121.4° | 119.9° |
| C43 | C44 | H44 | 119.3° | 120.2° |
| C47 | C44 | H44 | 119.3° | 119.9° |
| C44 | C47 | H47 | 120.8° | 119.9° |
| O46 | C45 | C48 | 113.2° | 111.0° |
| O46 | C45 | H45 | 110.7° | 110.7° |
| C45 | O46 | H46 | 107.6° | 106.8° |
| C48 | C45 | H45 | 110.7° | 110.8° |
| C45 | C48 | H481 | 114.6° | 110.3° |
| C45 | C48 | H482 | 114.7° | 110.3° |
| H481 | C48 | H482 | 95.8° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | C23 | 179.5° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.5° |
| C02 | C01 | C06 | H06 | 179.9° | 180.0° |
| C02 | C01 | C23 | O22 | 130.3° | 90.1° |
| C02 | C01 | C23 | H231 | 5.0° | 30.0° |
| C02 | C01 | C23 | H232 | 104.4° | 150.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | H02 | 179.9° | 179.7° |
| C01 | C06 | C05 | C04 | 0.1° | 0.5° |
| C01 | C06 | C05 | H06 | 180.0° | 179.5° |
| C01 | C06 | C05 | F50 | 180.0° | 179.8° |
| C06 | C01 | C23 | O22 | 49.2° | 90.2° |
| C06 | C01 | C23 | H231 | 174.5° | 149.7° |
| C06 | C01 | C23 | H232 | 76.1° | 29.7° |
| C23 | C01 | C02 | C03 | 179.7° | 180.0° |
| C23 | C01 | C02 | H02 | 0.4° | 0.0° |
| C23 | C01 | C06 | C05 | 179.6° | 179.8° |
| C23 | C01 | C06 | H06 | 0.4° | 0.3° |
| C01 | C23 | O22 | C18 | 77.8° | 180.0° |
| C01 | C23 | O22 | H231 | 125.3° | 120.0° |
| C01 | C23 | O22 | H232 | 125.3° | 119.9° |
| C01 | C23 | H231 | H232 | 116.6° | 119.9° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.0° | 0.1° |
| C02 | C03 | C04 | H04 | 179.9° | 180.0° |
| H02 | C02 | C03 | C04 | 179.9° | 180.0° |
| H02 | C02 | C03 | H03 | 0.0° | 0.1° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.2° |
| C03 | C04 | C05 | F50 | 179.9° | 179.9° |
| H03 | C03 | C04 | C05 | 180.0° | 180.0° |
| H03 | C03 | C04 | H04 | 0.0° | 0.1° |
| C04 | C05 | C06 | F50 | 179.9° | 179.8° |
| C04 | C05 | C06 | H06 | 179.9° | 180.0° |
| H04 | C04 | C05 | C06 | 180.0° | 179.7° |
| H04 | C04 | C05 | F50 | 0.1° | 0.0° |
| F50 | C05 | C06 | H06 | 0.0° | 0.3° |
| C08 | C07 | C12 | C13 | 179.2° | 179.7° |
| C07 | C08 | C09 | H08 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C07 | C08 | C09 | F49 | 179.7° | 179.7° |
| C08 | C07 | C12 | C11 | 0.2° | 0.3° |
| C08 | C07 | C12 | H12 | 179.8° | 179.7° |
| C08 | C07 | C13 | O14 | 54.6° | 90.3° |
| C08 | C07 | C13 | H131 | 179.8° | 149.7° |
| C08 | C07 | C13 | H132 | 70.7° | 29.6° |
| C12 | C07 | C08 | C09 | 0.0° | 0.6° |
| C12 | C07 | C08 | H08 | 180.0° | 180.0° |
| C07 | C12 | C11 | C10 | 0.2° | 0.0° |
| C07 | C12 | C11 | H12 | 180.0° | 180.0° |
| C07 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C07 | C13 | O14 | 124.6° | 90.0° |
| C12 | C07 | C13 | H131 | 0.6° | 30.0° |
| C12 | C07 | C13 | H132 | 110.1° | 150.0° |
| C13 | C07 | C08 | C09 | 179.2° | 179.8° |
| C13 | C07 | C08 | H08 | 0.8° | 0.4° |
| C13 | C07 | C12 | C11 | 179.4° | 180.0° |
| C13 | C07 | C12 | H12 | 0.6° | 0.1° |
| C07 | C13 | O14 | H131 | 125.3° | 119.9° |
| C07 | C13 | O14 | H132 | 125.2° | 120.0° |
| C07 | C13 | H131 | H132 | 116.4° | 120.0° |
| C07 | C13 | O14 | C15 | 68.0° | 180.0° |
| C08 | C09 | C10 | F49 | 179.8° | 179.7° |
| C08 | C09 | C10 | C11 | 0.1° | 0.3° |
| C08 | C09 | C10 | H10 | 179.9° | 179.8° |
| H08 | C08 | C09 | C10 | 179.9° | 179.9° |
| H08 | C08 | C09 | F49 | 0.3° | 0.3° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C09 | C10 | C11 | H11 | 179.9° | 180.0° |
| F49 | C09 | C10 | C11 | 179.7° | 180.0° |
| F49 | C09 | C10 | H10 | 0.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| O14 | C13 | H131 | H132 | 116.5° | 120.0° |
| C13 | O14 | C15 | C16 | 157.8° | 150.0° |
| C13 | O14 | C15 | C26 | 85.3° | 90.0° |
| C13 | O14 | C15 | H15 | 36.9° | 30.0° |
| H131 | C13 | O14 | C15 | 57.3° | 60.1° |
| H132 | C13 | O14 | C15 | 166.8° | 60.0° |
| O14 | C15 | C16 | C26 | 125.6° | 120.0° |
| O14 | C15 | C16 | H15 | 120.9° | 120.0° |
| O14 | C15 | C26 | H15 | 122.2° | 120.0° |
| O14 | C15 | C16 | C17 | 51.8° | 60.0° |
| O14 | C15 | C16 | O25 | 170.8° | 180.0° |
| O14 | C15 | C16 | H16 | 68.0° | 60.0° |
| O14 | C15 | C26 | O27 | 61.0° | 0.0° |
| O14 | C15 | C26 | N28 | 118.2° | 180.0° |
| C16 | C15 | C26 | H15 | 113.5° | 120.0° |
| C15 | C16 | C17 | O25 | 122.1° | 119.9° |
| C15 | C16 | C17 | H16 | 119.9° | 120.0° |
| C15 | C16 | O25 | H16 | 121.2° | 120.0° |
| C15 | C16 | C17 | C18 | 161.0° | 180.0° |
| C15 | C16 | C17 | O24 | 74.0° | 60.1° |
| C15 | C16 | C17 | H17 | 43.5° | 60.1° |
| C15 | C16 | O25 | H25 | 180.0° | 60.0° |
| C16 | C15 | C26 | O27 | 63.3° | 120.0° |
| C16 | C15 | C26 | N28 | 117.6° | 60.0° |
| C26 | C15 | C16 | C17 | 177.4° | 180.0° |
| C26 | C15 | C16 | O25 | 63.6° | 60.0° |
| C26 | C15 | C16 | H16 | 57.5° | 60.0° |
| C15 | C26 | O27 | N28 | 179.1° | 180.0° |
| C15 | C26 | N28 | C29 | 179.1° | 180.0° |
| C15 | C26 | N28 | H28 | 0.9° | 0.0° |
| H15 | C15 | C16 | C17 | 69.1° | 60.0° |
| H15 | C15 | C16 | O25 | 49.9° | 60.0° |
| H15 | C15 | C16 | H16 | 171.1° | 180.0° |
| H15 | C15 | C26 | O27 | 176.8° | 120.0° |
| H15 | C15 | C26 | N28 | 4.0° | 60.0° |
| C17 | C16 | O25 | H16 | 118.1° | 120.1° |
| C16 | C17 | C18 | O24 | 122.1° | 120.0° |
| C16 | C17 | C18 | H17 | 117.5° | 120.1° |
| C16 | C17 | O24 | H17 | 117.5° | 120.2° |
| C16 | C17 | C18 | C19 | 93.0° | 180.0° |
| C16 | C17 | C18 | O22 | 32.8° | 60.0° |
| C16 | C17 | C18 | H18 | 149.4° | 60.0° |
| C16 | C17 | O24 | H24 | 180.0° | 59.9° |
| C17 | C16 | O25 | H25 | 59.3° | 59.9° |
| O25 | C16 | C17 | C18 | 77.0° | 60.1° |
| O25 | C16 | C17 | O24 | 48.1° | 59.9° |
| O25 | C16 | C17 | H17 | 165.5° | 180.0° |
| H16 | C16 | C17 | C18 | 41.1° | 60.0° |
| H16 | C16 | C17 | O24 | 166.1° | 180.0° |
| H16 | C16 | C17 | H17 | 76.4° | 59.9° |
| H16 | C16 | O25 | H25 | 58.8° | 180.0° |
| C18 | C17 | O24 | H17 | 120.4° | 119.9° |
| C17 | C18 | C19 | O22 | 127.2° | 120.0° |
| C17 | C18 | C19 | H18 | 117.6° | 120.0° |
| C17 | C18 | O22 | H18 | 116.6° | 120.0° |
| C17 | C18 | C19 | O20 | 61.2° | 120.0° |
| C17 | C18 | C19 | N21 | 119.6° | 60.0° |
| C17 | C18 | O22 | C23 | 142.7° | 150.0° |
| C18 | C17 | O24 | H24 | 57.9° | 60.1° |
| O24 | C17 | C18 | C19 | 144.9° | 60.0° |
| O24 | C17 | C18 | O22 | 89.3° | 180.0° |
| O24 | C17 | C18 | H18 | 27.2° | 60.0° |
| H17 | C17 | C18 | C19 | 24.5° | 59.9° |
| H17 | C17 | C18 | O22 | 150.3° | 60.1° |
| H17 | C17 | C18 | H18 | 93.1° | 180.0° |
| H17 | C17 | O24 | H24 | 62.5° | 180.0° |
| C19 | C18 | O22 | H18 | 115.2° | 120.0° |
| C18 | C19 | O20 | N21 | 179.2° | 179.9° |
| C18 | C19 | N21 | C39 | 179.5° | 180.0° |
| C18 | C19 | N21 | H21 | 0.4° | 0.1° |
| C19 | C18 | O22 | C23 | 89.1° | 89.9° |
| O22 | C18 | C19 | O20 | 66.0° | 0.0° |
| O22 | C18 | C19 | N21 | 113.2° | 179.9° |
| C18 | O22 | C23 | H231 | 47.4° | 60.0° |
| C18 | O22 | C23 | H232 | 156.9° | 60.1° |
| H18 | C18 | C19 | O20 | 178.8° | 119.9° |
| H18 | C18 | C19 | N21 | 1.9° | 60.0° |
| H18 | C18 | O22 | C23 | 26.1° | 30.0° |
| O20 | C19 | N21 | C39 | 0.3° | 0.1° |
| O20 | C19 | N21 | H21 | 179.7° | 180.0° |
| C19 | N21 | C39 | H21 | 180.0° | 179.9° |
| C19 | N21 | C39 | C40 | 98.2° | 92.7° |
| C19 | N21 | C39 | C45 | 148.1° | 151.4° |
| C19 | N21 | C39 | H39 | 24.9° | 29.4° |
| N21 | C39 | C40 | C45 | 120.7° | 119.0° |
| N21 | C39 | C40 | H39 | 123.1° | 122.1° |
| N21 | C39 | C45 | H39 | 123.2° | 122.1° |
| N21 | C39 | C40 | C41 | 143.1° | 136.0° |
| N21 | C39 | C40 | C42 | 36.7° | 43.7° |
| N21 | C39 | C45 | O46 | 36.4° | 26.8° |
| N21 | C39 | C45 | C48 | 156.6° | 145.3° |
| N21 | C39 | C45 | H45 | 84.7° | 96.5° |
| H21 | N21 | C39 | C40 | 81.8° | 87.2° |
| H21 | N21 | C39 | C45 | 31.9° | 28.7° |
| H21 | N21 | C39 | H39 | 155.1° | 150.7° |
| O22 | C23 | H231 | H232 | 116.6° | 120.1° |
| O27 | C26 | N28 | C29 | 0.0° | 0.0° |
| O27 | C26 | N28 | H28 | 180.0° | 180.0° |
| C26 | N28 | C29 | H28 | 180.0° | 180.0° |
| C26 | N28 | C29 | C30 | 101.7° | 91.5° |
| C26 | N28 | C29 | C35 | 144.3° | 153.0° |
| C26 | N28 | C29 | H29 | 19.3° | 30.6° |
| N28 | C29 | C30 | C35 | 123.5° | 118.9° |
| N28 | C29 | C30 | H29 | 121.0° | 122.1° |
| N28 | C29 | C35 | H29 | 124.9° | 122.3° |
| N28 | C29 | C30 | C31 | 146.1° | 136.2° |
| N28 | C29 | C30 | C32 | 34.0° | 43.8° |
| N28 | C29 | C35 | O36 | 34.2° | 26.9° |
| N28 | C29 | C35 | C38 | 155.7° | 145.2° |
| N28 | C29 | C35 | H35 | 86.1° | 96.4° |
| H28 | N28 | C29 | C30 | 78.4° | 88.5° |
| H28 | N28 | C29 | C35 | 35.7° | 27.0° |
| H28 | N28 | C29 | H29 | 160.6° | 149.4° |
| C30 | C29 | C35 | H29 | 115.6° | 118.9° |
| C29 | C30 | C31 | C32 | 179.9° | 180.0° |
| C29 | C30 | C31 | C37 | 180.0° | 179.9° |
| C29 | C30 | C31 | C38 | 0.1° | 0.0° |
| C29 | C30 | C32 | C33 | 179.9° | 179.9° |
| C29 | C30 | C32 | H32 | 0.1° | 0.0° |
| C30 | C29 | C35 | O36 | 85.3° | 91.9° |
| C30 | C29 | C35 | C38 | 36.2° | 26.4° |
| C30 | C29 | C35 | H35 | 154.4° | 144.8° |
| C35 | C29 | C30 | C31 | 22.7° | 17.2° |
| C35 | C29 | C30 | C32 | 157.4° | 162.8° |
| C29 | C35 | C38 | C31 | 36.6° | 26.5° |
| C29 | C35 | O36 | C38 | 115.2° | 113.2° |
| C29 | C35 | O36 | H35 | 120.3° | 123.4° |
| C29 | C35 | C38 | H35 | 118.2° | 118.3° |
| C29 | C35 | O36 | H36 | 180.0° | 177.3° |
| C29 | C35 | C38 | H381 | 88.7° | 145.4° |
| C29 | C35 | C38 | H382 | 161.9° | 92.5° |
| H29 | C29 | C30 | C31 | 92.9° | 101.8° |
| H29 | C29 | C30 | C32 | 87.0° | 78.2° |
| H29 | C29 | C35 | O36 | 159.1° | 149.2° |
| H29 | C29 | C35 | C38 | 79.4° | 92.5° |
| H29 | C29 | C35 | H35 | 38.8° | 25.9° |
| C30 | C31 | C37 | C38 | 179.8° | 180.0° |
| C31 | C30 | C32 | C33 | 0.1° | 0.1° |
| C31 | C30 | C32 | H32 | 179.9° | 180.0° |
| C30 | C31 | C37 | C34 | 0.0° | 0.0° |
| C30 | C31 | C38 | C35 | 22.8° | 17.2° |
| C30 | C31 | C37 | H37 | 180.0° | 180.0° |
| C30 | C31 | C38 | H381 | 102.4° | 136.1° |
| C30 | C31 | C38 | H382 | 148.1° | 101.7° |
| C32 | C30 | C31 | C37 | 0.1° | 0.1° |
| C32 | C30 | C31 | C38 | 179.8° | 180.0° |
| C30 | C32 | C33 | H32 | 180.0° | 179.9° |
| C30 | C32 | C33 | C34 | 0.0° | 0.1° |
| C30 | C32 | C33 | H33 | 179.9° | 180.0° |
| C31 | C37 | C34 | C33 | 0.1° | 0.0° |
| C31 | C37 | C34 | H37 | 180.0° | 180.0° |
| C31 | C37 | C34 | H34 | 179.9° | 179.9° |
| C37 | C31 | C38 | C35 | 157.4° | 162.8° |
| C37 | C31 | C38 | H381 | 77.4° | 43.9° |
| C37 | C31 | C38 | H382 | 32.1° | 78.3° |
| C38 | C31 | C37 | C34 | 179.8° | 180.0° |
| C31 | C38 | C35 | O36 | 80.7° | 91.9° |
| C31 | C38 | C35 | H381 | 125.3° | 119.0° |
| C31 | C38 | C35 | H382 | 125.3° | 118.9° |
| C31 | C38 | C35 | H35 | 154.8° | 144.8° |
| C38 | C31 | C37 | H37 | 0.2° | 0.0° |
| C31 | C38 | H381 | H382 | 121.2° | 122.2° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C37 | 0.1° | 0.0° |
| C32 | C33 | C34 | H34 | 179.9° | 179.9° |
| H32 | C32 | C33 | C34 | 179.9° | 179.9° |
| H32 | C32 | C33 | H33 | 0.1° | 0.1° |
| C33 | C34 | C37 | H34 | 180.0° | 179.9° |
| C33 | C34 | C37 | H37 | 179.9° | 180.0° |
| H33 | C33 | C34 | C37 | 179.9° | 180.0° |
| H33 | C33 | C34 | H34 | 0.2° | 0.1° |
| H34 | C34 | C37 | H37 | 0.1° | 0.1° |
| O36 | C35 | C38 | H35 | 124.5° | 123.3° |
| O36 | C35 | C38 | H381 | 154.0° | 27.1° |
| O36 | C35 | C38 | H382 | 44.6° | 149.2° |
| C38 | C35 | O36 | H36 | 64.8° | 64.1° |
| C35 | C38 | H381 | H382 | 121.1° | 122.1° |
| H35 | C35 | O36 | H36 | 59.7° | 59.3° |
| H35 | C35 | C38 | H381 | 29.5° | 96.2° |
| H35 | C35 | C38 | H382 | 79.9° | 25.9° |
| C40 | C39 | C45 | H39 | 116.2° | 118.9° |
| C39 | C40 | C41 | C42 | 179.8° | 179.8° |
| C39 | C40 | C41 | C47 | 179.8° | 180.0° |
| C39 | C40 | C41 | C48 | 0.2° | 0.1° |
| C39 | C40 | C42 | C43 | 179.8° | 179.9° |
| C39 | C40 | C42 | H42 | 0.2° | 0.1° |
| C40 | C39 | C45 | O46 | 84.2° | 92.2° |
| C40 | C39 | C45 | C48 | 36.0° | 26.3° |
| C40 | C39 | C45 | H45 | 154.7° | 144.5° |
| C45 | C39 | C40 | C41 | 22.4° | 17.1° |
| C45 | C39 | C40 | C42 | 157.4° | 162.7° |
| C39 | C45 | C48 | C41 | 36.8° | 26.3° |
| C39 | C45 | O46 | C48 | 113.9° | 113.1° |
| C39 | C45 | O46 | H45 | 121.1° | 123.4° |
| C39 | C45 | C48 | H45 | 118.7° | 118.2° |
| C39 | C45 | O46 | H46 | 180.0° | 180.0° |
| C39 | C45 | C48 | H481 | 88.4° | 145.3° |
| C39 | C45 | C48 | H482 | 162.1° | 92.6° |
| H39 | C39 | C40 | C41 | 93.8° | 101.9° |
| H39 | C39 | C40 | C42 | 86.4° | 78.4° |
| H39 | C39 | C45 | O46 | 159.6° | 148.9° |
| H39 | C39 | C45 | C48 | 80.2° | 92.6° |
| H39 | C39 | C45 | H45 | 38.5° | 25.6° |
| C40 | C41 | C47 | C48 | 180.0° | 179.9° |
| C41 | C40 | C42 | C43 | 0.0° | 0.2° |
| C41 | C40 | C42 | H42 | 180.0° | 179.9° |
| C40 | C41 | C47 | C44 | 0.0° | 0.1° |
| C40 | C41 | C48 | C45 | 23.2° | 17.2° |
| C40 | C41 | C47 | H47 | 180.0° | 179.9° |
| C40 | C41 | C48 | H481 | 102.0° | 136.2° |
| C40 | C41 | C48 | H482 | 148.5° | 101.7° |
| C42 | C40 | C41 | C47 | 0.1° | 0.2° |
| C42 | C40 | C41 | C48 | 180.0° | 179.9° |
| C40 | C42 | C43 | H42 | 180.0° | 180.0° |
| C40 | C42 | C43 | C44 | 0.1° | 0.1° |
| C40 | C42 | C43 | H43 | 179.9° | 180.0° |
| C41 | C47 | C44 | C43 | 0.0° | 0.0° |
| C41 | C47 | C44 | H47 | 180.0° | 180.0° |
| C41 | C47 | C44 | H44 | 180.0° | 180.0° |
| C47 | C41 | C48 | C45 | 156.8° | 162.8° |
| C47 | C41 | C48 | H481 | 78.0° | 43.9° |
| C47 | C41 | C48 | H482 | 31.5° | 78.3° |
| C48 | C41 | C47 | C44 | 180.0° | 180.0° |
| C41 | C48 | C45 | O46 | 79.4° | 92.0° |
| C41 | C48 | C45 | H481 | 125.3° | 119.0° |
| C41 | C48 | C45 | H482 | 125.3° | 118.9° |
| C41 | C48 | C45 | H45 | 155.6° | 144.5° |
| C48 | C41 | C47 | H47 | 0.0° | 0.0° |
| C41 | C48 | H481 | H482 | 120.5° | 122.1° |
| C42 | C43 | C44 | H43 | 180.0° | 180.0° |
| C42 | C43 | C44 | C47 | 0.1° | 0.0° |
| C42 | C43 | C44 | H44 | 179.9° | 180.0° |
| H42 | C42 | C43 | C44 | 179.9° | 180.0° |
| H42 | C42 | C43 | H43 | 0.1° | 0.0° |
| C43 | C44 | C47 | H44 | 180.0° | 180.0° |
| C43 | C44 | C47 | H47 | 180.0° | 180.0° |
| H43 | C43 | C44 | C47 | 179.9° | 180.0° |
| H43 | C43 | C44 | H44 | 0.1° | 0.0° |
| H44 | C44 | C47 | H47 | 0.1° | 0.1° |
| O46 | C45 | C48 | H45 | 125.0° | 123.5° |
| O46 | C45 | C48 | H481 | 155.3° | 27.0° |
| O46 | C45 | C48 | H482 | 45.8° | 149.1° |
| C48 | C45 | O46 | H46 | 66.1° | 66.9° |
| C45 | C48 | H481 | H482 | 120.5° | 122.1° |
| H45 | C45 | O46 | H46 | 58.9° | 56.6° |
| H45 | C45 | C48 | H481 | 30.3° | 96.5° |
| H45 | C45 | C48 | H482 | 79.2° | 25.6° |
