3OW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C25 | sing | 1.35Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O8 | C3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C9 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N18 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O12 | doub | 1.21Å | 1.22Å | |
| C7 | O13 | sing | 1.43Å | 1.43Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C43 | O13 | sing | 1.43Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N18 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C25 | C19 | sing | 1.48Å | 1.50Å | |
| C24 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | N27 | sing | 1.40Å | 1.40Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C23 | sing | 1.48Å | 1.50Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | O32 | doub | 1.22Å | 1.23Å | |
| N35 | C26 | sing | 1.37Å | 1.32Å | |
| C26 | O31 | doub | 1.22Å | 1.23Å | |
| S29 | N27 | sing | 1.66Å | 1.57Å | |
| N27 | C28 | sing | 1.46Å | 1.47Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C30 | S29 | sing | 1.81Å | 1.61Å | |
| O33 | S29 | doub | 1.42Å | 1.47Å | |
| S29 | O34 | doub | 1.42Å | 1.43Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C36 | N35 | sing | 1.49Å | 1.44Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| C44 | C36 | sing | 1.51Å | 1.52Å | |
| C36 | C37 | sing | 1.51Å | 1.50Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C42 | C37 | doub | 1.38Å | 1.41Å | Aromatic |
| C37 | C41 | sing | 1.38Å | 1.41Å | Aromatic |
| C43 | C38 | sing | 1.51Å | 1.52Å | |
| C42 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C41 | C40 | doub | 1.38Å | 1.42Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C45 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | C45 | sing | 1.38Å | 1.40Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C47 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | sing | 1.38Å | 1.40Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| 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) |
| C2 | N1 | C25 | 122.2° | 120.0° |
| C2 | N1 | HN1 | 118.9° | 118.2° |
| N1 | C2 | C3 | 114.1° | 110.2° |
| N1 | C2 | C7 | 105.3° | 109.4° |
| N1 | C2 | H2 | 110.4° | 109.1° |
| C25 | N1 | HN1 | 118.9° | 121.8° |
| N1 | C25 | C19 | 117.3° | 121.0° |
| N1 | C25 | O32 | 123.1° | 119.9° |
| C3 | C2 | C7 | 112.6° | 109.4° |
| C3 | C2 | H2 | 102.7° | 109.4° |
| C2 | C3 | O8 | 112.9° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.4° |
| C2 | C3 | H3 | 107.5° | 109.5° |
| C7 | C2 | H2 | 112.0° | 109.3° |
| C2 | C7 | O13 | 108.9° | 110.4° |
| C2 | C7 | H7 | 109.7° | 109.1° |
| C2 | C7 | H7A | 109.7° | 109.3° |
| O8 | C3 | C4 | 112.4° | 109.5° |
| O8 | C3 | H3 | 105.3° | 109.5° |
| C3 | O8 | HO8 | 109.5° | 114.0° |
| C4 | C3 | H3 | 108.0° | 109.5° |
| C3 | C4 | C5 | 116.4° | 109.5° |
| C3 | C4 | H4 | 107.2° | 109.5° |
| C3 | C4 | H4A | 107.2° | 109.5° |
| C5 | C4 | H4 | 107.2° | 109.4° |
| C5 | C4 | H4A | 107.2° | 109.4° |
| C4 | C5 | C6 | 107.8° | 109.5° |
| C4 | C5 | C9 | 114.2° | 109.4° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| H4 | C4 | H4A | 111.6° | 109.5° |
| C6 | C5 | C9 | 110.7° | 109.5° |
| C6 | C5 | H5 | 111.5° | 109.5° |
| C5 | C6 | N18 | 117.5° | 120.0° |
| C5 | C6 | O12 | 120.6° | 120.0° |
| C9 | C5 | H5 | 104.8° | 109.4° |
| C5 | C9 | C11 | 110.8° | 109.5° |
| C5 | C9 | C10 | 111.7° | 109.5° |
| C5 | C9 | H9 | 106.9° | 109.5° |
| N18 | C6 | O12 | 121.9° | 120.0° |
| C6 | N18 | C14 | 129.8° | 120.0° |
| C6 | N18 | HN18 | 115.1° | 120.0° |
| O13 | C7 | H7 | 109.7° | 109.0° |
| O13 | C7 | H7A | 109.7° | 109.5° |
| C7 | O13 | C43 | 117.4° | 114.6° |
| H7 | C7 | H7A | 109.3° | 109.5° |
| C11 | C9 | C10 | 109.2° | 109.5° |
| C11 | C9 | H9 | 109.6° | 109.4° |
| C9 | C11 | H11 | 109.5° | 109.5° |
| C9 | C11 | H11A | 109.5° | 109.5° |
| C9 | C11 | H11B | 109.5° | 109.4° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.4° | 109.5° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| O13 | C43 | C38 | 107.9° | 110.2° |
| O13 | C43 | H43 | 110.0° | 109.4° |
| O13 | C43 | H43A | 110.0° | 109.3° |
| C15 | C14 | N18 | 108.2° | 109.5° |
| C15 | C14 | H14 | 109.9° | 109.5° |
| C15 | C14 | H14A | 109.9° | 109.5° |
| C14 | C15 | C17 | 113.0° | 109.4° |
| C14 | C15 | C16 | 108.4° | 109.5° |
| C14 | C15 | H15 | 107.7° | 109.4° |
| N18 | C14 | H14 | 109.9° | 109.5° |
| N18 | C14 | H14A | 109.9° | 109.5° |
| C14 | N18 | HN18 | 115.1° | 120.0° |
| H14 | C14 | H14A | 109.0° | 109.5° |
| C17 | C15 | C16 | 109.1° | 109.5° |
| C17 | C15 | H15 | 107.0° | 109.5° |
| C15 | C17 | H17 | 109.5° | 109.5° |
| C15 | C17 | H17A | 109.4° | 109.5° |
| C15 | C17 | H17B | 109.4° | 109.4° |
| C16 | C15 | H15 | 111.7° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.4° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.6° |
| H17 | C17 | H17B | 109.4° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| C25 | C19 | C24 | 114.9° | 119.5° |
| C25 | C19 | C20 | 125.1° | 120.8° |
| C19 | C25 | O32 | 119.5° | 119.1° |
| C24 | C19 | C20 | 120.0° | 119.6° |
| C19 | C24 | C23 | 121.1° | 120.1° |
| C19 | C24 | H24 | 119.5° | 119.7° |
| C19 | C20 | C21 | 117.9° | 120.0° |
| C19 | C20 | H20 | 121.1° | 120.0° |
| C21 | C20 | H20 | 121.1° | 119.9° |
| C20 | C21 | C22 | 122.1° | 120.4° |
| C20 | C21 | N27 | 119.8° | 119.8° |
| C22 | C21 | N27 | 117.9° | 119.8° |
| C21 | C22 | C23 | 119.2° | 119.9° |
| C21 | C22 | H22 | 120.4° | 120.0° |
| C21 | N27 | S29 | 117.4° | 120.0° |
| C21 | N27 | C28 | 119.7° | 120.0° |
| C23 | C22 | H22 | 120.4° | 120.1° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C22 | C23 | C26 | 125.3° | 121.3° |
| C24 | C23 | C26 | 114.9° | 118.7° |
| C23 | C24 | H24 | 119.4° | 120.2° |
| C23 | C26 | N35 | 113.1° | 115.9° |
| C23 | C26 | O31 | 121.8° | 121.2° |
| N35 | C26 | O31 | 125.0° | 122.9° |
| C26 | N35 | C36 | 128.9° | 116.4° |
| C26 | N35 | HN35 | 115.5° | 122.8° |
| S29 | N27 | C28 | 122.5° | 120.0° |
| N27 | S29 | C30 | 110.5° | 104.5° |
| N27 | S29 | O33 | 101.5° | 104.3° |
| N27 | S29 | O34 | 109.7° | 104.3° |
| N27 | C28 | H28 | 109.5° | 109.4° |
| N27 | C28 | H28A | 109.5° | 109.4° |
| N27 | C28 | H28B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.4° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| C30 | S29 | O33 | 106.5° | 110.6° |
| C30 | S29 | O34 | 123.5° | 110.6° |
| S29 | C30 | H30 | 109.5° | 109.5° |
| S29 | C30 | H30A | 109.4° | 109.5° |
| S29 | C30 | H30B | 109.5° | 109.5° |
| O33 | S29 | O34 | 102.5° | 121.0° |
| H30 | C30 | H30A | 109.5° | 109.5° |
| H30 | C30 | H30B | 109.4° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.5° |
| C36 | N35 | HN35 | 115.5° | 120.8° |
| N35 | C36 | C44 | 114.4° | 110.8° |
| N35 | C36 | C37 | 104.1° | 105.4° |
| N35 | C36 | H36 | 111.8° | 110.5° |
| C44 | C36 | C37 | 114.4° | 109.4° |
| C44 | C36 | H36 | 100.8° | 110.5° |
| C36 | C44 | C45 | 120.3° | 120.0° |
| C36 | C44 | C49 | 122.2° | 120.0° |
| C37 | C36 | H36 | 111.7° | 110.2° |
| C36 | C37 | C42 | 114.5° | 118.5° |
| C36 | C37 | C41 | 125.7° | 121.4° |
| C42 | C37 | C41 | 118.1° | 120.1° |
| C37 | C42 | C38 | 123.8° | 120.1° |
| C37 | C42 | H42 | 118.1° | 119.7° |
| C37 | C41 | C40 | 117.9° | 119.9° |
| C37 | C41 | H41 | 121.0° | 120.3° |
| C43 | C38 | C42 | 119.4° | 119.9° |
| C43 | C38 | C39 | 123.0° | 120.3° |
| C38 | C43 | H43 | 110.0° | 109.4° |
| C38 | C43 | H43A | 110.0° | 109.3° |
| C42 | C38 | C39 | 117.6° | 119.8° |
| C38 | C42 | H42 | 118.1° | 120.2° |
| C38 | C39 | C40 | 119.8° | 120.0° |
| C38 | C39 | H39 | 120.1° | 120.1° |
| C40 | C39 | H39 | 120.1° | 120.0° |
| C39 | C40 | C41 | 122.3° | 120.1° |
| C39 | C40 | H40 | 118.8° | 120.0° |
| C41 | C40 | H40 | 118.9° | 119.9° |
| C40 | C41 | H41 | 121.1° | 119.9° |
| H43 | C43 | H43A | 108.9° | 109.2° |
| C45 | C44 | C49 | 117.5° | 120.0° |
| C44 | C45 | C46 | 120.9° | 120.0° |
| C44 | C45 | H45 | 119.5° | 119.9° |
| C44 | C49 | C48 | 122.2° | 120.0° |
| C44 | C49 | H49 | 118.9° | 120.0° |
| C46 | C45 | H45 | 119.6° | 120.1° |
| C45 | C46 | C47 | 121.0° | 120.0° |
| C45 | C46 | H46 | 119.5° | 120.0° |
| C47 | C46 | H46 | 119.5° | 120.0° |
| C46 | C47 | C48 | 118.7° | 120.0° |
| C46 | C47 | H47 | 120.6° | 119.9° |
| C48 | C47 | H47 | 120.7° | 120.0° |
| C47 | C48 | C49 | 119.6° | 120.0° |
| C47 | C48 | H48 | 120.2° | 120.0° |
| C49 | C48 | H48 | 120.2° | 120.0° |
| C48 | C49 | H49 | 118.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C25 | HN1 | 180.0° | 179.0° |
| N1 | C2 | C3 | C7 | 119.9° | 120.4° |
| N1 | C2 | C3 | H2 | 119.5° | 119.9° |
| N1 | C2 | C7 | H2 | 120.0° | 119.4° |
| N1 | C2 | C3 | O8 | 59.8° | 59.4° |
| N1 | C2 | C3 | C4 | 66.9° | 179.4° |
| N1 | C2 | C3 | H3 | 175.5° | 60.7° |
| N1 | C2 | C7 | O13 | 43.8° | 121.5° |
| N1 | C2 | C7 | H7 | 76.3° | 1.7° |
| N1 | C2 | C7 | H7A | 163.8° | 118.0° |
| C2 | N1 | C25 | C19 | 175.7° | 96.9° |
| C2 | N1 | C25 | O32 | 0.8° | 84.5° |
| C25 | N1 | C2 | C3 | 103.4° | 13.3° |
| C25 | N1 | C2 | C7 | 132.7° | 107.0° |
| C25 | N1 | C2 | H2 | 11.6° | 133.5° |
| N1 | C25 | C19 | O32 | 176.6° | 178.7° |
| N1 | C25 | C19 | C24 | 51.0° | 1.4° |
| N1 | C25 | C19 | C20 | 129.5° | 178.6° |
| HN1 | N1 | C2 | C3 | 76.5° | 167.6° |
| HN1 | N1 | C2 | C7 | 47.4° | 72.1° |
| HN1 | N1 | C2 | H2 | 168.4° | 47.4° |
| HN1 | N1 | C25 | C19 | 4.4° | 82.2° |
| HN1 | N1 | C25 | O32 | 179.2° | 96.5° |
| C3 | C2 | C7 | H2 | 115.2° | 119.8° |
| C2 | C3 | O8 | C4 | 125.7° | 119.9° |
| C2 | C3 | O8 | H3 | 117.0° | 120.0° |
| C2 | C3 | C4 | H3 | 117.2° | 120.0° |
| C2 | C3 | C4 | C5 | 144.6° | 171.8° |
| C2 | C3 | C4 | H4 | 95.4° | 68.3° |
| C2 | C3 | C4 | H4A | 24.6° | 51.8° |
| C3 | C2 | C7 | O13 | 168.6° | 117.7° |
| C3 | C2 | C7 | H7 | 48.6° | 122.6° |
| C3 | C2 | C7 | H7A | 71.4° | 2.9° |
| C2 | C3 | O8 | HO8 | 180.0° | 64.6° |
| C7 | C2 | C3 | O8 | 60.1° | 179.8° |
| C7 | C2 | C3 | C4 | 173.2° | 60.3° |
| C7 | C2 | C3 | H3 | 55.6° | 59.7° |
| C2 | C7 | O13 | H7 | 120.0° | 119.8° |
| C2 | C7 | O13 | H7A | 120.0° | 120.4° |
| C2 | C7 | H7 | H7A | 120.2° | 119.6° |
| C2 | C7 | O13 | C43 | 179.0° | 152.2° |
| H2 | C2 | C3 | O8 | 179.3° | 60.5° |
| H2 | C2 | C3 | C4 | 52.6° | 59.4° |
| H2 | C2 | C3 | H3 | 65.0° | 179.4° |
| H2 | C2 | C7 | O13 | 76.2° | 2.1° |
| H2 | C2 | C7 | H7 | 163.8° | 117.6° |
| H2 | C2 | C7 | H7A | 43.8° | 122.6° |
| O8 | C3 | C4 | H3 | 115.7° | 120.1° |
| O8 | C3 | C4 | C5 | 88.4° | 68.3° |
| O8 | C3 | C4 | H4 | 31.6° | 51.7° |
| O8 | C3 | C4 | H4A | 151.6° | 171.7° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 117.2° | 120.1° |
| C3 | C4 | C5 | C6 | 74.2° | 172.7° |
| C3 | C4 | C5 | C9 | 162.3° | 67.3° |
| C3 | C4 | C5 | H5 | 46.4° | 52.6° |
| C4 | C3 | O8 | HO8 | 54.3° | 55.4° |
| H3 | C3 | C4 | C5 | 27.3° | 51.8° |
| H3 | C3 | C4 | H4 | 147.3° | 171.7° |
| H3 | C3 | C4 | H4A | 92.6° | 68.2° |
| H3 | C3 | O8 | HO8 | 63.0° | 175.4° |
| C5 | C4 | H4 | H4A | 117.1° | 119.9° |
| C4 | C5 | C6 | C9 | 125.6° | 120.0° |
| C4 | C5 | C6 | H5 | 118.2° | 120.0° |
| C4 | C5 | C9 | H5 | 117.8° | 120.0° |
| C4 | C5 | C6 | N18 | 122.8° | 163.3° |
| C4 | C5 | C6 | O12 | 57.4° | 16.7° |
| C4 | C5 | C9 | C11 | 168.4° | 179.5° |
| C4 | C5 | C9 | C10 | 46.5° | 59.5° |
| C4 | C5 | C9 | H9 | 72.2° | 60.6° |
| H4 | C4 | C5 | C6 | 165.8° | 67.3° |
| H4 | C4 | C5 | C9 | 42.4° | 52.7° |
| H4 | C4 | C5 | H5 | 73.6° | 172.6° |
| H4A | C4 | C5 | C6 | 45.8° | 52.7° |
| H4A | C4 | C5 | C9 | 77.7° | 172.7° |
| H4A | C4 | C5 | H5 | 166.4° | 67.4° |
| C6 | C5 | C9 | H5 | 120.3° | 120.0° |
| C5 | C6 | N18 | O12 | 179.9° | 180.0° |
| C6 | C5 | C9 | C11 | 69.7° | 59.5° |
| C6 | C5 | C9 | C10 | 168.4° | 60.5° |
| C6 | C5 | C9 | H9 | 49.7° | 179.4° |
| C5 | C6 | N18 | C14 | 179.3° | 174.9° |
| C5 | C6 | N18 | HN18 | 0.7° | 5.0° |
| C9 | C5 | C6 | N18 | 111.7° | 76.7° |
| C9 | C5 | C6 | O12 | 68.2° | 103.3° |
| C5 | C9 | C11 | C10 | 123.4° | 120.0° |
| C5 | C9 | C11 | H9 | 117.7° | 120.0° |
| C5 | C9 | C10 | H9 | 117.7° | 120.1° |
| C5 | C9 | C10 | H10 | 180.0° | 64.5° |
| C5 | C9 | C10 | H10A | 60.0° | 175.4° |
| C5 | C9 | C10 | H10B | 60.0° | 55.5° |
| C5 | C9 | C11 | H11 | 180.0° | 56.1° |
| C5 | C9 | C11 | H11A | 60.0° | 176.2° |
| C5 | C9 | C11 | H11B | 60.0° | 63.9° |
| H5 | C5 | C6 | N18 | 4.5° | 43.2° |
| H5 | C5 | C6 | O12 | 175.6° | 136.7° |
| H5 | C5 | C9 | C11 | 50.7° | 60.5° |
| H5 | C5 | C9 | C10 | 71.3° | 179.5° |
| H5 | C5 | C9 | H9 | 170.0° | 59.4° |
| C6 | N18 | C14 | C15 | 106.7° | 180.0° |
| C6 | N18 | C14 | HN18 | 180.0° | 179.9° |
| C6 | N18 | C14 | H14 | 133.3° | 60.0° |
| C6 | N18 | C14 | H14A | 13.3° | 60.0° |
| O12 | C6 | N18 | C14 | 0.8° | 5.0° |
| O12 | C6 | N18 | HN18 | 179.2° | 175.0° |
| O13 | C7 | H7 | H7A | 120.2° | 119.8° |
| C7 | O13 | C43 | C38 | 157.8° | 70.3° |
| C7 | O13 | C43 | H43 | 37.9° | 50.1° |
| C7 | O13 | C43 | H43A | 82.1° | 169.5° |
| H7 | C7 | O13 | C43 | 59.0° | 88.0° |
| H7A | C7 | O13 | C43 | 61.0° | 31.8° |
| C11 | C9 | C10 | H9 | 119.4° | 119.9° |
| C11 | C9 | C10 | H10 | 57.1° | 55.4° |
| C11 | C9 | C10 | H10A | 62.9° | 64.6° |
| C11 | C9 | C10 | H10B | 177.1° | 175.4° |
| C9 | C11 | H11 | H11A | 120.0° | 120.0° |
| C9 | C11 | H11 | H11B | 120.0° | 120.0° |
| C9 | C11 | H11A | H11B | 120.0° | 119.9° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C9 | C11 | H11 | 56.6° | 176.1° |
| C10 | C9 | C11 | H11A | 176.6° | 63.8° |
| C10 | C9 | C11 | H11B | 63.4° | 56.1° |
| H9 | C9 | C10 | H10 | 62.3° | 175.4° |
| H9 | C9 | C10 | H10A | 177.6° | 55.4° |
| H9 | C9 | C10 | H10B | 57.7° | 64.6° |
| H9 | C9 | C11 | H11 | 62.3° | 63.9° |
| H9 | C9 | C11 | H11A | 57.7° | 56.1° |
| H9 | C9 | C11 | H11B | 177.7° | 176.1° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| O13 | C43 | C38 | H43 | 120.0° | 120.3° |
| O13 | C43 | C38 | H43A | 120.0° | 120.1° |
| O13 | C43 | C38 | C42 | 68.4° | 61.2° |
| O13 | C43 | C38 | C39 | 111.2° | 118.7° |
| O13 | C43 | H43 | H43A | 120.6° | 119.6° |
| C15 | C14 | N18 | H14 | 120.0° | 120.0° |
| C15 | C14 | N18 | H14A | 120.0° | 120.0° |
| C15 | C14 | H14 | H14A | 120.5° | 120.0° |
| C14 | C15 | C17 | C16 | 120.7° | 120.0° |
| C14 | C15 | C17 | H15 | 118.4° | 120.0° |
| C14 | C15 | C16 | H15 | 118.5° | 120.0° |
| C14 | C15 | C16 | H16 | 180.0° | 60.0° |
| C14 | C15 | C16 | H16A | 60.0° | 180.0° |
| C14 | C15 | C16 | H16B | 60.0° | 60.0° |
| C14 | C15 | C17 | H17 | 180.0° | 60.1° |
| C14 | C15 | C17 | H17A | 60.0° | 60.1° |
| C14 | C15 | C17 | H17B | 60.0° | 180.0° |
| C15 | C14 | N18 | HN18 | 73.3° | 0.0° |
| N18 | C14 | H14 | H14A | 120.5° | 120.0° |
| N18 | C14 | C15 | C17 | 53.2° | 65.0° |
| N18 | C14 | C15 | C16 | 174.2° | 175.0° |
| N18 | C14 | C15 | H15 | 64.8° | 55.0° |
| H14 | C14 | C15 | C17 | 66.8° | 55.0° |
| H14 | C14 | C15 | C16 | 54.2° | 65.0° |
| H14 | C14 | C15 | H15 | 175.2° | 175.0° |
| H14 | C14 | N18 | HN18 | 46.7° | 120.0° |
| H14A | C14 | C15 | C17 | 173.2° | 175.0° |
| H14A | C14 | C15 | C16 | 65.8° | 55.0° |
| H14A | C14 | C15 | H15 | 55.2° | 65.0° |
| H14A | C14 | N18 | HN18 | 166.7° | 120.0° |
| C17 | C15 | C16 | H15 | 118.1° | 120.1° |
| C17 | C15 | C16 | H16 | 56.5° | 60.0° |
| C17 | C15 | C16 | H16A | 176.5° | 60.0° |
| C17 | C15 | C16 | H16B | 63.4° | 180.0° |
| C15 | C17 | H17 | H17A | 120.0° | 120.1° |
| C15 | C17 | H17 | H17B | 120.0° | 119.9° |
| C15 | C17 | H17A | H17B | 120.0° | 119.9° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C15 | C17 | H17 | 59.4° | 59.9° |
| C16 | C15 | C17 | H17A | 60.7° | 180.0° |
| C16 | C15 | C17 | H17B | 179.3° | 60.0° |
| H15 | C15 | C16 | H16 | 61.5° | 180.0° |
| H15 | C15 | C16 | H16A | 58.5° | 60.0° |
| H15 | C15 | C16 | H16B | 178.5° | 59.9° |
| H15 | C15 | C17 | H17 | 61.6° | 180.0° |
| H15 | C15 | C17 | H17A | 178.4° | 59.9° |
| H15 | C15 | C17 | H17B | 58.4° | 60.1° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| C25 | C19 | C24 | C20 | 179.5° | 180.0° |
| C25 | C19 | C20 | C21 | 178.8° | 180.0° |
| C25 | C19 | C20 | H20 | 1.2° | 0.1° |
| C25 | C19 | C24 | C23 | 178.9° | 179.3° |
| C25 | C19 | C24 | H24 | 1.0° | 1.2° |
| C24 | C19 | C20 | C21 | 0.7° | 0.0° |
| C24 | C19 | C20 | H20 | 179.3° | 179.9° |
| C19 | C24 | C23 | C22 | 3.1° | 1.0° |
| C19 | C24 | C23 | H24 | 180.0° | 179.5° |
| C19 | C24 | C23 | C26 | 178.4° | 178.6° |
| C24 | C19 | C25 | O32 | 125.6° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.4° | 0.4° |
| C19 | C20 | C21 | N27 | 177.1° | 179.8° |
| C20 | C19 | C24 | C23 | 1.5° | 0.7° |
| C20 | C19 | C24 | H24 | 178.5° | 178.8° |
| C20 | C19 | C25 | O32 | 53.9° | 0.1° |
| C20 | C21 | C22 | N27 | 175.8° | 179.8° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C20 | C21 | N27 | S29 | 106.2° | 126.0° |
| C20 | C21 | N27 | C28 | 67.1° | 54.1° |
| H20 | C20 | C21 | C22 | 178.6° | 179.6° |
| H20 | C20 | C21 | N27 | 2.9° | 0.3° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.3° | 0.7° |
| C21 | C22 | C23 | C26 | 177.1° | 178.9° |
| C22 | C21 | N27 | S29 | 69.7° | 53.9° |
| C22 | C21 | N27 | C28 | 117.0° | 126.1° |
| N27 | C21 | C22 | C23 | 175.7° | 179.9° |
| N27 | C21 | C22 | H22 | 4.3° | 0.1° |
| C21 | N27 | S29 | C28 | 173.1° | 179.9° |
| C21 | N27 | C28 | H28 | 180.0° | 90.0° |
| C21 | N27 | C28 | H28A | 60.0° | 150.0° |
| C21 | N27 | C28 | H28B | 60.0° | 30.0° |
| C21 | N27 | S29 | C30 | 30.4° | 95.4° |
| C21 | N27 | S29 | O33 | 82.4° | 148.5° |
| C21 | N27 | S29 | O34 | 169.7° | 20.7° |
| C22 | C23 | C24 | C26 | 175.3° | 179.6° |
| C22 | C23 | C24 | H24 | 176.9° | 178.5° |
| C22 | C23 | C26 | N35 | 133.9° | 177.5° |
| C22 | C23 | C26 | O31 | 41.6° | 3.7° |
| H22 | C22 | C23 | C24 | 177.7° | 179.3° |
| H22 | C22 | C23 | C26 | 2.9° | 1.1° |
| C24 | C23 | C26 | N35 | 51.1° | 2.1° |
| C24 | C23 | C26 | O31 | 133.4° | 176.8° |
| C26 | C23 | C24 | H24 | 1.6° | 2.0° |
| C23 | C26 | N35 | O31 | 175.3° | 178.8° |
| C23 | C26 | N35 | C36 | 165.6° | 144.6° |
| C23 | C26 | N35 | HN35 | 14.4° | 32.7° |
| C26 | N35 | C36 | HN35 | 180.0° | 177.4° |
| C26 | N35 | C36 | C44 | 149.9° | 43.3° |
| C26 | N35 | C36 | C37 | 84.5° | 161.5° |
| C26 | N35 | C36 | H36 | 36.2° | 79.5° |
| O31 | C26 | N35 | C36 | 19.1° | 36.6° |
| O31 | C26 | N35 | HN35 | 160.9° | 146.1° |
| S29 | N27 | C28 | H28 | 7.1° | 90.1° |
| S29 | N27 | C28 | H28A | 127.1° | 29.9° |
| S29 | N27 | C28 | H28B | 112.9° | 150.0° |
| N27 | S29 | C30 | O33 | 109.5° | 111.6° |
| N27 | S29 | C30 | O34 | 132.7° | 111.7° |
| N27 | S29 | O33 | O34 | 113.4° | 116.7° |
| N27 | S29 | C30 | H30 | 180.0° | 60.0° |
| N27 | S29 | C30 | H30A | 60.0° | 180.0° |
| N27 | S29 | C30 | H30B | 60.0° | 60.0° |
| N27 | C28 | H28 | H28A | 120.0° | 120.0° |
| N27 | C28 | H28 | H28B | 120.0° | 120.0° |
| N27 | C28 | H28A | H28B | 120.0° | 120.0° |
| C28 | N27 | S29 | C30 | 156.6° | 84.5° |
| C28 | N27 | S29 | O33 | 90.7° | 31.6° |
| C28 | N27 | S29 | O34 | 17.2° | 159.4° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| C30 | S29 | O33 | O34 | 130.9° | 131.5° |
| S29 | C30 | H30 | H30A | 120.0° | 120.0° |
| S29 | C30 | H30 | H30B | 120.0° | 120.0° |
| S29 | C30 | H30A | H30B | 120.0° | 120.0° |
| O33 | S29 | C30 | H30 | 70.5° | 51.7° |
| O33 | S29 | C30 | H30A | 49.5° | 68.4° |
| O33 | S29 | C30 | H30B | 169.5° | 171.7° |
| O34 | S29 | C30 | H30 | 47.3° | 171.6° |
| O34 | S29 | C30 | H30A | 167.3° | 68.3° |
| O34 | S29 | C30 | H30B | 72.7° | 51.6° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| N35 | C36 | C44 | C37 | 119.9° | 115.7° |
| N35 | C36 | C44 | H36 | 120.1° | 122.8° |
| N35 | C36 | C37 | H36 | 120.8° | 119.2° |
| N35 | C36 | C37 | C42 | 59.9° | 52.0° |
| N35 | C36 | C37 | C41 | 104.9° | 128.1° |
| N35 | C36 | C44 | C45 | 151.8° | 140.0° |
| N35 | C36 | C44 | C49 | 29.8° | 39.8° |
| HN35 | N35 | C36 | C44 | 30.1° | 134.0° |
| HN35 | N35 | C36 | C37 | 95.5° | 15.9° |
| HN35 | N35 | C36 | H36 | 143.8° | 103.1° |
| C44 | C36 | C37 | H36 | 113.7° | 121.7° |
| C44 | C36 | C37 | C42 | 65.6° | 67.2° |
| C44 | C36 | C37 | C41 | 129.6° | 112.7° |
| C36 | C44 | C45 | C49 | 178.4° | 179.8° |
| C36 | C44 | C45 | C46 | 179.3° | 180.0° |
| C36 | C44 | C45 | H45 | 0.7° | 0.0° |
| C36 | C44 | C49 | C48 | 178.6° | 179.7° |
| C36 | C44 | C49 | H49 | 1.4° | 0.2° |
| C36 | C37 | C42 | C41 | 166.1° | 179.9° |
| C36 | C37 | C42 | C38 | 175.0° | 178.6° |
| C36 | C37 | C41 | C40 | 172.8° | 179.3° |
| C36 | C37 | C41 | H41 | 7.2° | 0.7° |
| C36 | C37 | C42 | H42 | 5.0° | 2.0° |
| C37 | C36 | C44 | C45 | 31.9° | 104.3° |
| C37 | C36 | C44 | C49 | 149.7° | 76.0° |
| H36 | C36 | C37 | C42 | 179.3° | 171.1° |
| H36 | C36 | C37 | C41 | 15.9° | 9.0° |
| H36 | C36 | C44 | C45 | 88.1° | 17.3° |
| H36 | C36 | C44 | C49 | 90.3° | 162.5° |
| C37 | C42 | C38 | C43 | 176.2° | 178.8° |
| C37 | C42 | C38 | H42 | 180.0° | 179.4° |
| C37 | C42 | C38 | C39 | 4.1° | 1.1° |
| C42 | C37 | C41 | C40 | 8.4° | 0.8° |
| C42 | C37 | C41 | H41 | 171.6° | 179.2° |
| C41 | C37 | C42 | C38 | 8.9° | 1.5° |
| C37 | C41 | C40 | C39 | 4.0° | 0.2° |
| C37 | C41 | C40 | H41 | 180.0° | 179.9° |
| C37 | C41 | C40 | H40 | 176.1° | 179.9° |
| C41 | C37 | C42 | H42 | 171.1° | 177.9° |
| C43 | C38 | C42 | C39 | 179.6° | 179.9° |
| C43 | C38 | C39 | C40 | 178.8° | 179.8° |
| C43 | C38 | C39 | H39 | 1.2° | 0.2° |
| C43 | C38 | C42 | H42 | 3.8° | 1.8° |
| C38 | C43 | H43 | H43A | 120.7° | 119.6° |
| C42 | C38 | C39 | C40 | 0.8° | 0.1° |
| C42 | C38 | C39 | H39 | 179.2° | 179.9° |
| C42 | C38 | C43 | H43 | 51.6° | 59.2° |
| C42 | C38 | C43 | H43A | 171.6° | 178.7° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.8° | 0.6° |
| C38 | C39 | C40 | H40 | 179.2° | 179.5° |
| C39 | C38 | C42 | H42 | 175.9° | 178.3° |
| C39 | C38 | C43 | H43 | 128.8° | 120.9° |
| C39 | C38 | C43 | H43A | 8.8° | 1.4° |
| C39 | C40 | C41 | H40 | 180.0° | 179.9° |
| C39 | C40 | C41 | H41 | 176.1° | 179.8° |
| H39 | C39 | C40 | C41 | 179.2° | 179.5° |
| H39 | C39 | C40 | H40 | 0.8° | 0.4° |
| H40 | C40 | C41 | H41 | 3.9° | 0.1° |
| C44 | C45 | C46 | H45 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 0.1° | 0.1° |
| C44 | C45 | C46 | H46 | 179.9° | 180.0° |
| C45 | C44 | C49 | C48 | 0.2° | 0.5° |
| C45 | C44 | C49 | H49 | 179.8° | 180.0° |
| C49 | C44 | C45 | C46 | 0.9° | 0.2° |
| C49 | C44 | C45 | H45 | 179.2° | 179.8° |
| C44 | C49 | C48 | C47 | 1.3° | 0.5° |
| C44 | C49 | C48 | H49 | 180.0° | 179.5° |
| C44 | C49 | C48 | H48 | 178.7° | 179.7° |
| C45 | C46 | C47 | H46 | 180.0° | 179.9° |
| C45 | C46 | C47 | C48 | 1.4° | 0.1° |
| C45 | C46 | C47 | H47 | 178.7° | 179.9° |
| H45 | C45 | C46 | C47 | 179.9° | 180.0° |
| H45 | C45 | C46 | H46 | 0.1° | 0.0° |
| C46 | C47 | C48 | H47 | 180.0° | 180.0° |
| C46 | C47 | C48 | C49 | 2.0° | 0.2° |
| C46 | C47 | C48 | H48 | 178.0° | 180.0° |
| H46 | C46 | C47 | C48 | 178.7° | 180.0° |
| H46 | C46 | C47 | H47 | 1.3° | 0.0° |
| C47 | C48 | C49 | H48 | 180.0° | 179.8° |
| C47 | C48 | C49 | H49 | 178.7° | 180.0° |
| H47 | C47 | C48 | C49 | 178.0° | 179.8° |
| H47 | C47 | C48 | H48 | 2.0° | 0.0° |
| H48 | C48 | C49 | H49 | 1.3° | 0.2° |
