3OX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C25 | sing | 1.33Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O8 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C9 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N18 | C6 | sing | 1.35Å | 1.33Å | |
| C6 | O12 | doub | 1.21Å | 1.22Å | |
| C7 | O13 | sing | 1.43Å | 1.42Å | |
| 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 | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| 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 | 1.52Å | |
| C14 | N18 | sing | 1.46Å | 1.47Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| 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 | 1.47Å | 1.49Å | |
| C19 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | N27 | sing | 1.40Å | 1.42Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C23 | sing | 1.48Å | 1.51Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | O32 | doub | 1.23Å | 1.24Å | |
| N35 | C26 | sing | 1.38Å | 1.31Å | |
| C26 | O31 | doub | 1.21Å | 1.21Å | |
| S29 | N27 | sing | 1.66Å | 1.55Å | |
| 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 | |
| O33 | S29 | doub | 1.42Å | 1.47Å | |
| C30 | S29 | sing | 1.81Å | 1.61Å | |
| S29 | O34 | doub | 1.42Å | 1.44Å | |
| 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 | 1.45Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| C37 | C36 | sing | 1.51Å | 1.48Å | |
| C36 | C44 | sing | 1.51Å | 1.50Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C42 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | C38 | sing | 1.51Å | 1.51Å | |
| C39 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C38 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | C41 | doub | 1.38Å | 1.40Å | 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 | |
| C44 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| C44 | C45 | sing | 1.38Å | 1.40Å | Aromatic |
| C45 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C49 | C48 | sing | 1.38Å | 1.39Å | 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 | 123.0° | 123.0° |
| C2 | N1 | HN1 | 118.5° | 117.6° |
| N1 | C2 | C3 | 114.1° | 109.2° |
| N1 | C2 | C7 | 105.6° | 109.2° |
| N1 | C2 | H2 | 110.2° | 110.2° |
| C25 | N1 | HN1 | 118.5° | 119.4° |
| N1 | C25 | C19 | 114.8° | 124.2° |
| N1 | C25 | O32 | 124.2° | 117.8° |
| C3 | C2 | C7 | 112.7° | 109.2° |
| C3 | C2 | H2 | 102.7° | 109.2° |
| C2 | C3 | O8 | 111.9° | 109.4° |
| C2 | C3 | C4 | 109.1° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.4° |
| C7 | C2 | H2 | 111.7° | 109.8° |
| C2 | C7 | O13 | 112.7° | 109.7° |
| C2 | C7 | H7 | 108.4° | 109.4° |
| C2 | C7 | H7A | 108.4° | 109.5° |
| O8 | C3 | C4 | 109.9° | 109.5° |
| O8 | C3 | H3 | 107.4° | 109.5° |
| C3 | O8 | HO8 | 109.5° | 114.0° |
| C4 | C3 | H3 | 110.2° | 109.5° |
| C3 | C4 | C5 | 115.2° | 109.4° |
| C3 | C4 | H4 | 107.6° | 109.5° |
| C3 | C4 | H4A | 107.6° | 109.5° |
| C5 | C4 | H4 | 107.6° | 109.5° |
| C5 | C4 | H4A | 107.6° | 109.5° |
| C4 | C5 | C6 | 105.8° | 109.5° |
| C4 | C5 | C9 | 111.1° | 109.5° |
| C4 | C5 | H5 | 111.9° | 109.5° |
| H4 | C4 | H4A | 111.3° | 109.4° |
| C6 | C5 | C9 | 112.2° | 109.5° |
| C6 | C5 | H5 | 110.7° | 109.4° |
| C5 | C6 | N18 | 118.6° | 120.0° |
| C5 | C6 | O12 | 119.0° | 120.0° |
| C9 | C5 | H5 | 105.3° | 109.5° |
| C5 | C9 | C11 | 110.7° | 109.5° |
| C5 | C9 | C10 | 112.9° | 109.5° |
| C5 | C9 | H9 | 106.4° | 109.5° |
| N18 | C6 | O12 | 122.3° | 120.0° |
| C6 | N18 | C14 | 125.9° | 120.0° |
| C6 | N18 | HN18 | 117.0° | 120.0° |
| O13 | C7 | H7 | 108.4° | 109.6° |
| O13 | C7 | H7A | 108.4° | 109.4° |
| C7 | O13 | C43 | 115.3° | 113.5° |
| H7 | C7 | H7A | 110.5° | 109.3° |
| C11 | C9 | C10 | 110.2° | 109.5° |
| C11 | C9 | H9 | 109.4° | 109.4° |
| C9 | C11 | H11 | 109.5° | 109.5° |
| C9 | C11 | H11A | 109.5° | 109.5° |
| C9 | C11 | H11B | 109.4° | 109.5° |
| C10 | C9 | H9 | 107.0° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.4° |
| C9 | C10 | H10B | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| O13 | C43 | C38 | 106.2° | 109.3° |
| O13 | C43 | H43 | 110.6° | 109.6° |
| O13 | C43 | H43A | 110.6° | 109.5° |
| C15 | C14 | N18 | 111.1° | 109.4° |
| C15 | C14 | H14 | 108.9° | 109.5° |
| C15 | C14 | H14A | 108.9° | 109.5° |
| C14 | C15 | C17 | 113.0° | 109.5° |
| C14 | C15 | C16 | 106.7° | 109.4° |
| C14 | C15 | H15 | 109.6° | 109.4° |
| N18 | C14 | H14 | 108.9° | 109.5° |
| N18 | C14 | H14A | 108.9° | 109.5° |
| C14 | N18 | HN18 | 117.0° | 120.0° |
| H14 | C14 | H14A | 110.0° | 109.5° |
| C17 | C15 | C16 | 111.3° | 109.5° |
| C17 | C15 | H15 | 104.8° | 109.5° |
| C15 | C17 | H17 | 109.5° | 109.5° |
| C15 | C17 | H17A | 109.5° | 109.5° |
| C15 | C17 | H17B | 109.4° | 109.5° |
| C16 | C15 | H15 | 111.4° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.4° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| C25 | C19 | C24 | 114.3° | 122.0° |
| C25 | C19 | C20 | 126.4° | 118.5° |
| C19 | C25 | O32 | 120.8° | 118.0° |
| C24 | C19 | C20 | 119.2° | 119.5° |
| C19 | C24 | C23 | 122.2° | 120.1° |
| C19 | C24 | H24 | 118.9° | 120.5° |
| C19 | C20 | C21 | 118.9° | 120.2° |
| C19 | C20 | H20 | 120.6° | 119.7° |
| C21 | C20 | H20 | 120.6° | 120.2° |
| C20 | C21 | C22 | 121.2° | 120.3° |
| C20 | C21 | N27 | 118.2° | 119.9° |
| C22 | C21 | N27 | 120.5° | 119.8° |
| C21 | C22 | C23 | 119.8° | 120.0° |
| C21 | C22 | H22 | 120.1° | 119.9° |
| C21 | N27 | S29 | 120.2° | 120.0° |
| C21 | N27 | C28 | 116.4° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.1° |
| C22 | C23 | C24 | 118.6° | 120.0° |
| C22 | C23 | C26 | 122.9° | 121.4° |
| C24 | C23 | C26 | 118.4° | 118.6° |
| C23 | C24 | H24 | 118.9° | 119.4° |
| C23 | C26 | N35 | 115.0° | 115.1° |
| C23 | C26 | O31 | 121.8° | 122.2° |
| N35 | C26 | O31 | 123.1° | 122.6° |
| C26 | N35 | C36 | 135.4° | 116.1° |
| C26 | N35 | HN35 | 112.3° | 121.7° |
| S29 | N27 | C28 | 122.9° | 120.0° |
| N27 | S29 | O33 | 108.2° | 104.3° |
| N27 | S29 | C30 | 110.4° | 104.4° |
| N27 | S29 | O34 | 111.5° | 104.3° |
| N27 | C28 | H28 | 109.5° | 109.5° |
| N27 | C28 | H28A | 109.5° | 109.5° |
| N27 | C28 | H28B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.4° |
| H28 | C28 | H28B | 109.5° | 109.4° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| O33 | S29 | C30 | 107.1° | 110.5° |
| O33 | S29 | O34 | 108.4° | 121.0° |
| C30 | S29 | O34 | 111.1° | 110.5° |
| S29 | C30 | H30 | 109.5° | 109.4° |
| S29 | C30 | H30A | 109.5° | 109.5° |
| S29 | C30 | H30B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.4° |
| H30 | C30 | H30B | 109.5° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.5° |
| C36 | N35 | HN35 | 112.3° | 122.2° |
| N35 | C36 | C37 | 106.3° | 106.1° |
| N35 | C36 | C44 | 113.7° | 109.7° |
| N35 | C36 | H36 | 110.4° | 110.4° |
| C37 | C36 | C44 | 113.8° | 110.2° |
| C37 | C36 | H36 | 110.4° | 110.1° |
| C36 | C37 | C42 | 115.1° | 118.7° |
| C36 | C37 | C41 | 123.0° | 121.5° |
| C44 | C36 | H36 | 102.3° | 110.3° |
| C36 | C44 | C49 | 119.0° | 120.0° |
| C36 | C44 | C45 | 122.1° | 120.0° |
| C42 | C37 | C41 | 121.4° | 119.8° |
| C37 | C42 | C38 | 119.9° | 120.3° |
| C37 | C42 | H42 | 120.1° | 120.0° |
| C37 | C41 | C40 | 119.0° | 120.1° |
| C37 | C41 | H41 | 120.5° | 121.0° |
| C43 | C38 | C39 | 119.3° | 119.9° |
| C43 | C38 | C42 | 122.1° | 120.2° |
| C38 | C43 | H43 | 110.6° | 109.5° |
| C38 | C43 | H43A | 110.6° | 109.5° |
| C39 | C38 | C42 | 118.5° | 119.9° |
| C38 | C39 | C40 | 121.2° | 119.8° |
| C38 | C39 | H39 | 119.4° | 119.9° |
| C38 | C42 | H42 | 120.1° | 119.7° |
| C40 | C39 | H39 | 119.4° | 120.3° |
| C39 | C40 | C41 | 119.8° | 120.2° |
| C39 | C40 | H40 | 120.1° | 119.8° |
| C41 | C40 | H40 | 120.1° | 120.0° |
| C40 | C41 | H41 | 120.5° | 118.9° |
| H43 | C43 | H43A | 108.3° | 109.5° |
| C49 | C44 | C45 | 118.8° | 120.0° |
| C44 | C49 | C48 | 120.2° | 120.0° |
| C44 | C49 | H49 | 119.9° | 120.0° |
| C44 | C45 | C46 | 121.1° | 120.0° |
| C44 | C45 | H45 | 119.4° | 120.0° |
| C46 | C45 | H45 | 119.5° | 120.0° |
| C45 | C46 | C47 | 119.3° | 120.0° |
| C45 | C46 | H46 | 120.3° | 120.0° |
| C47 | C46 | H46 | 120.3° | 120.0° |
| C46 | C47 | C48 | 120.0° | 120.0° |
| C46 | C47 | H47 | 120.0° | 120.0° |
| C48 | C47 | H47 | 120.0° | 120.0° |
| C47 | C48 | C49 | 120.6° | 120.0° |
| C47 | C48 | H48 | 119.7° | 120.0° |
| C49 | C48 | H48 | 119.7° | 120.1° |
| C48 | C49 | H49 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C25 | HN1 | 180.0° | 176.7° |
| N1 | C2 | C3 | C7 | 120.4° | 119.3° |
| N1 | C2 | C3 | H2 | 119.3° | 120.6° |
| N1 | C2 | C7 | H2 | 119.8° | 120.9° |
| N1 | C2 | C3 | O8 | 57.6° | 60.0° |
| N1 | C2 | C3 | C4 | 64.3° | 60.0° |
| N1 | C2 | C3 | H3 | 175.7° | 180.0° |
| N1 | C2 | C7 | O13 | 53.4° | 171.5° |
| N1 | C2 | C7 | H7 | 66.6° | 68.3° |
| N1 | C2 | C7 | H7A | 173.4° | 51.4° |
| C2 | N1 | C25 | C19 | 173.0° | 46.1° |
| C2 | N1 | C25 | O32 | 2.9° | 134.0° |
| C25 | N1 | C2 | C3 | 101.7° | 100.5° |
| C25 | N1 | C2 | C7 | 133.9° | 140.2° |
| C25 | N1 | C2 | H2 | 13.1° | 19.5° |
| N1 | C25 | C19 | O32 | 176.0° | 180.0° |
| N1 | C25 | C19 | C24 | 54.9° | 1.5° |
| N1 | C25 | C19 | C20 | 129.8° | 179.2° |
| HN1 | N1 | C2 | C3 | 78.3° | 76.3° |
| HN1 | N1 | C2 | C7 | 46.1° | 43.1° |
| HN1 | N1 | C2 | H2 | 166.9° | 163.8° |
| HN1 | N1 | C25 | C19 | 7.1° | 137.3° |
| HN1 | N1 | C25 | O32 | 177.1° | 42.7° |
| C3 | C2 | C7 | H2 | 115.0° | 119.7° |
| C2 | C3 | O8 | C4 | 121.5° | 120.0° |
| C2 | C3 | O8 | H3 | 118.6° | 120.0° |
| C2 | C3 | C4 | H3 | 118.7° | 120.0° |
| C2 | C3 | C4 | C5 | 154.9° | 173.2° |
| C2 | C3 | C4 | H4 | 85.1° | 66.8° |
| C2 | C3 | C4 | H4A | 34.9° | 53.1° |
| C3 | C2 | C7 | O13 | 178.6° | 52.1° |
| C3 | C2 | C7 | H7 | 58.6° | 172.4° |
| C3 | C2 | C7 | H7A | 61.4° | 67.9° |
| C2 | C3 | O8 | HO8 | 180.0° | 64.9° |
| C7 | C2 | C3 | O8 | 62.8° | 59.3° |
| C7 | C2 | C3 | C4 | 175.3° | 179.3° |
| C7 | C2 | C3 | H3 | 55.3° | 60.7° |
| C2 | C7 | O13 | H7 | 120.0° | 120.1° |
| C2 | C7 | O13 | H7A | 120.0° | 120.1° |
| C2 | C7 | H7 | H7A | 118.7° | 119.8° |
| C2 | C7 | O13 | C43 | 166.2° | 163.0° |
| H2 | C2 | C3 | O8 | 176.9° | 179.4° |
| H2 | C2 | C3 | C4 | 55.0° | 60.6° |
| H2 | C2 | C3 | H3 | 65.0° | 59.4° |
| H2 | C2 | C7 | O13 | 66.4° | 67.6° |
| H2 | C2 | C7 | H7 | 173.6° | 52.6° |
| H2 | C2 | C7 | H7A | 53.6° | 172.3° |
| O8 | C3 | C4 | H3 | 118.2° | 120.1° |
| O8 | C3 | C4 | C5 | 81.9° | 66.8° |
| O8 | C3 | C4 | H4 | 38.1° | 53.1° |
| O8 | C3 | C4 | H4A | 158.1° | 173.1° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 117.6° | 120.0° |
| C3 | C4 | C5 | C6 | 81.8° | 173.1° |
| C3 | C4 | C5 | C9 | 156.1° | 66.9° |
| C3 | C4 | C5 | H5 | 38.8° | 53.2° |
| C4 | C3 | O8 | HO8 | 58.5° | 55.1° |
| H3 | C3 | C4 | C5 | 36.3° | 53.2° |
| H3 | C3 | C4 | H4 | 156.2° | 173.2° |
| H3 | C3 | C4 | H4A | 83.7° | 66.8° |
| H3 | C3 | O8 | HO8 | 61.4° | 175.1° |
| C5 | C4 | H4 | H4A | 117.7° | 120.0° |
| C4 | C5 | C6 | C9 | 121.3° | 120.0° |
| C4 | C5 | C6 | H5 | 121.4° | 120.0° |
| C4 | C5 | C9 | H5 | 121.3° | 120.0° |
| C4 | C5 | C6 | N18 | 121.2° | 168.9° |
| C4 | C5 | C6 | O12 | 58.4° | 11.0° |
| C4 | C5 | C9 | C11 | 171.4° | 179.7° |
| C4 | C5 | C9 | C10 | 64.5° | 59.7° |
| C4 | C5 | C9 | H9 | 52.6° | 60.3° |
| H4 | C4 | C5 | C6 | 158.2° | 66.9° |
| H4 | C4 | C5 | C9 | 36.1° | 53.1° |
| H4 | C4 | C5 | H5 | 81.2° | 173.1° |
| H4A | C4 | C5 | C6 | 38.1° | 53.1° |
| H4A | C4 | C5 | C9 | 83.9° | 173.1° |
| H4A | C4 | C5 | H5 | 158.7° | 66.9° |
| C6 | C5 | C9 | H5 | 120.5° | 120.0° |
| C5 | C6 | N18 | O12 | 179.6° | 179.9° |
| C6 | C5 | C9 | C11 | 53.2° | 59.7° |
| C6 | C5 | C9 | C10 | 177.3° | 60.3° |
| C6 | C5 | C9 | H9 | 65.6° | 179.7° |
| C5 | C6 | N18 | C14 | 179.6° | 174.5° |
| C5 | C6 | N18 | HN18 | 0.4° | 5.5° |
| C9 | C5 | C6 | N18 | 117.5° | 71.0° |
| C9 | C5 | C6 | O12 | 62.9° | 109.0° |
| C5 | C9 | C11 | C10 | 125.6° | 120.0° |
| C5 | C9 | C11 | H9 | 117.0° | 120.0° |
| C5 | C9 | C10 | H9 | 116.8° | 120.0° |
| C5 | C9 | C10 | H10 | 180.0° | 64.6° |
| C5 | C9 | C10 | H10A | 60.0° | 175.4° |
| C5 | C9 | C10 | H10B | 60.0° | 55.4° |
| C5 | C9 | C11 | H11 | 180.0° | 57.5° |
| C5 | C9 | C11 | H11A | 60.0° | 177.5° |
| C5 | C9 | C11 | H11B | 60.0° | 62.5° |
| H5 | C5 | C6 | N18 | 0.2° | 49.0° |
| H5 | C5 | C6 | O12 | 179.8° | 131.0° |
| H5 | C5 | C9 | C11 | 67.3° | 60.3° |
| H5 | C5 | C9 | C10 | 56.8° | 179.7° |
| H5 | C5 | C9 | H9 | 173.9° | 59.7° |
| C6 | N18 | C14 | C15 | 111.4° | 180.0° |
| C6 | N18 | C14 | HN18 | 180.0° | 179.9° |
| C6 | N18 | C14 | H14 | 128.6° | 60.0° |
| C6 | N18 | C14 | H14A | 8.6° | 60.0° |
| O12 | C6 | N18 | C14 | 0.0° | 5.4° |
| O12 | C6 | N18 | HN18 | 180.0° | 174.6° |
| O13 | C7 | H7 | H7A | 118.7° | 119.9° |
| C7 | O13 | C43 | C38 | 169.4° | 102.9° |
| C7 | O13 | C43 | H43 | 49.4° | 17.2° |
| C7 | O13 | C43 | H43A | 70.6° | 137.2° |
| H7 | C7 | O13 | C43 | 46.1° | 42.9° |
| H7A | C7 | O13 | C43 | 73.9° | 76.9° |
| C11 | C9 | C10 | H9 | 118.8° | 119.9° |
| C11 | C9 | C10 | H10 | 55.6° | 55.4° |
| C11 | C9 | C10 | H10A | 64.4° | 64.6° |
| C11 | C9 | C10 | H10B | 175.6° | 175.4° |
| C9 | C11 | H11 | H11A | 120.0° | 120.1° |
| C9 | C11 | H11 | H11B | 120.0° | 120.0° |
| C9 | C11 | H11A | H11B | 120.0° | 120.0° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 119.9° |
| C10 | C9 | C11 | H11 | 54.4° | 177.5° |
| C10 | C9 | C11 | H11A | 174.4° | 62.4° |
| C10 | C9 | C11 | H11B | 65.6° | 57.5° |
| H9 | C9 | C10 | H10 | 63.2° | 175.3° |
| H9 | C9 | C10 | H10A | 176.8° | 55.3° |
| H9 | C9 | C10 | H10B | 56.8° | 64.6° |
| H9 | C9 | C11 | H11 | 63.0° | 62.5° |
| H9 | C9 | C11 | H11A | 57.0° | 57.5° |
| H9 | C9 | C11 | H11B | 177.0° | 177.5° |
| H10 | C10 | H10A | H10B | 120.0° | 120.1° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| O13 | C43 | C38 | H43 | 120.0° | 120.0° |
| O13 | C43 | C38 | H43A | 120.0° | 119.9° |
| O13 | C43 | C38 | C39 | 102.7° | 137.1° |
| O13 | C43 | C38 | C42 | 74.7° | 42.6° |
| O13 | C43 | H43 | H43A | 121.3° | 120.1° |
| C15 | C14 | N18 | H14 | 120.0° | 120.0° |
| C15 | C14 | N18 | H14A | 120.0° | 119.9° |
| C15 | C14 | H14 | H14A | 119.3° | 120.0° |
| C14 | C15 | C17 | C16 | 120.1° | 120.0° |
| C14 | C15 | C17 | H15 | 119.3° | 120.0° |
| C14 | C15 | C16 | H15 | 119.6° | 119.9° |
| 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° | 60.0° |
| C14 | C15 | C17 | H17A | 60.0° | 60.1° |
| C14 | C15 | C17 | H17B | 60.0° | 180.0° |
| C15 | C14 | N18 | HN18 | 68.6° | 0.0° |
| N18 | C14 | H14 | H14A | 119.4° | 120.0° |
| N18 | C14 | C15 | C17 | 56.6° | 65.0° |
| N18 | C14 | C15 | C16 | 179.3° | 175.0° |
| N18 | C14 | C15 | H15 | 60.0° | 55.0° |
| H14 | C14 | C15 | C17 | 63.4° | 55.0° |
| H14 | C14 | C15 | C16 | 59.3° | 65.0° |
| H14 | C14 | C15 | H15 | 180.0° | 175.0° |
| H14 | C14 | N18 | HN18 | 51.4° | 120.0° |
| H14A | C14 | C15 | C17 | 176.6° | 175.0° |
| H14A | C14 | C15 | C16 | 60.7° | 55.1° |
| H14A | C14 | C15 | H15 | 60.0° | 64.9° |
| H14A | C14 | N18 | HN18 | 171.4° | 119.9° |
| C17 | C15 | C16 | H15 | 116.6° | 120.1° |
| C17 | C15 | C16 | H16 | 56.2° | 60.0° |
| C17 | C15 | C16 | H16A | 176.2° | 60.0° |
| C17 | C15 | C16 | H16B | 63.8° | 180.0° |
| C15 | C17 | H17 | H17A | 120.0° | 120.0° |
| C15 | C17 | H17 | H17B | 120.0° | 120.0° |
| C15 | C17 | H17A | H17B | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.1° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C15 | C17 | H17 | 59.9° | 60.0° |
| C16 | C15 | C17 | H17A | 60.1° | 180.0° |
| C16 | C15 | C17 | H17B | 179.9° | 60.0° |
| H15 | C15 | C16 | H16 | 60.4° | 179.9° |
| H15 | C15 | C16 | H16A | 59.6° | 60.1° |
| H15 | C15 | C16 | H16B | 179.6° | 59.9° |
| H15 | C15 | C17 | H17 | 60.7° | 180.0° |
| H15 | C15 | C17 | H17A | 179.3° | 59.9° |
| H15 | C15 | C17 | H17B | 59.3° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
| C25 | C19 | C24 | C20 | 175.6° | 179.2° |
| C25 | C19 | C20 | C21 | 178.7° | 178.7° |
| C25 | C19 | C20 | H20 | 1.3° | 1.3° |
| C25 | C19 | C24 | C23 | 179.3° | 179.1° |
| C25 | C19 | C24 | H24 | 0.7° | 0.6° |
| C24 | C19 | C20 | C21 | 3.7° | 0.5° |
| C24 | C19 | C20 | H20 | 176.4° | 179.4° |
| C19 | C24 | C23 | C22 | 0.7° | 0.7° |
| C19 | C24 | C23 | H24 | 180.0° | 178.6° |
| C19 | C24 | C23 | C26 | 176.3° | 179.8° |
| C24 | C19 | C25 | O32 | 121.1° | 178.4° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.2° |
| C19 | C20 | C21 | N27 | 176.4° | 180.0° |
| C20 | C19 | C24 | C23 | 3.7° | 0.1° |
| C20 | C19 | C24 | H24 | 176.3° | 178.7° |
| C20 | C19 | C25 | O32 | 54.2° | 0.8° |
| C20 | C21 | C22 | N27 | 177.2° | 179.8° |
| C20 | C21 | C22 | C23 | 2.1° | 0.6° |
| C20 | C21 | C22 | H22 | 177.9° | 179.8° |
| C20 | C21 | N27 | S29 | 107.8° | 128.2° |
| C20 | C21 | N27 | C28 | 64.0° | 51.8° |
| H20 | C20 | C21 | C22 | 179.2° | 179.8° |
| H20 | C20 | C21 | N27 | 3.6° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.6° |
| C21 | C22 | C23 | C24 | 2.2° | 1.0° |
| C21 | C22 | C23 | C26 | 179.0° | 179.4° |
| C22 | C21 | N27 | S29 | 69.4° | 52.0° |
| C22 | C21 | N27 | C28 | 118.7° | 128.0° |
| N27 | C21 | C22 | C23 | 179.3° | 179.2° |
| N27 | C21 | C22 | H22 | 0.7° | 0.4° |
| C21 | N27 | S29 | C28 | 171.3° | 180.0° |
| 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 | O33 | 83.5° | 148.8° |
| C21 | N27 | S29 | C30 | 33.4° | 95.2° |
| C21 | N27 | S29 | O34 | 157.4° | 20.9° |
| C22 | C23 | C24 | C26 | 177.0° | 179.6° |
| C22 | C23 | C24 | H24 | 179.3° | 177.9° |
| C22 | C23 | C26 | N35 | 139.2° | 151.8° |
| C22 | C23 | C26 | O31 | 41.0° | 25.7° |
| H22 | C22 | C23 | C24 | 177.8° | 179.4° |
| H22 | C22 | C23 | C26 | 1.0° | 0.2° |
| C24 | C23 | C26 | N35 | 44.0° | 28.6° |
| C24 | C23 | C26 | O31 | 135.8° | 153.8° |
| C26 | C23 | C24 | H24 | 3.7° | 1.6° |
| C23 | C26 | N35 | O31 | 179.8° | 177.6° |
| C23 | C26 | N35 | C36 | 170.2° | 172.5° |
| C23 | C26 | N35 | HN35 | 9.8° | 7.8° |
| C26 | N35 | C36 | HN35 | 180.0° | 179.7° |
| C26 | N35 | C36 | C37 | 135.8° | 155.7° |
| C26 | N35 | C36 | C44 | 98.3° | 85.3° |
| C26 | N35 | C36 | H36 | 16.1° | 36.5° |
| O31 | C26 | N35 | C36 | 9.6° | 9.9° |
| O31 | C26 | N35 | HN35 | 170.5° | 169.8° |
| S29 | N27 | C28 | H28 | 8.4° | 90.0° |
| S29 | N27 | C28 | H28A | 128.4° | 30.0° |
| S29 | N27 | C28 | H28B | 111.6° | 150.0° |
| N27 | S29 | O33 | C30 | 119.0° | 111.7° |
| N27 | S29 | O33 | O34 | 121.0° | 116.8° |
| N27 | S29 | C30 | O34 | 124.2° | 111.6° |
| 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° | 120.1° |
| C28 | N27 | S29 | O33 | 87.8° | 31.2° |
| C28 | N27 | S29 | C30 | 155.3° | 84.9° |
| C28 | N27 | S29 | O34 | 31.3° | 159.1° |
| H28 | C28 | H28A | H28B | 120.0° | 119.9° |
| O33 | S29 | C30 | O34 | 118.2° | 136.7° |
| O33 | S29 | C30 | H30 | 62.5° | 51.6° |
| O33 | S29 | C30 | H30A | 57.6° | 68.3° |
| O33 | S29 | C30 | H30B | 177.5° | 171.7° |
| S29 | C30 | H30 | H30A | 120.0° | 120.0° |
| S29 | C30 | H30 | H30B | 120.0° | 120.0° |
| S29 | C30 | H30A | H30B | 120.0° | 120.0° |
| O34 | S29 | C30 | H30 | 55.8° | 171.7° |
| O34 | S29 | C30 | H30A | 175.8° | 68.4° |
| O34 | S29 | C30 | H30B | 64.3° | 51.6° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| N35 | C36 | C37 | C44 | 125.9° | 118.7° |
| N35 | C36 | C37 | H36 | 119.7° | 119.4° |
| N35 | C36 | C44 | H36 | 119.1° | 121.8° |
| N35 | C36 | C37 | C42 | 45.3° | 19.2° |
| N35 | C36 | C37 | C41 | 126.6° | 161.2° |
| N35 | C36 | C44 | C49 | 144.5° | 140.0° |
| N35 | C36 | C44 | C45 | 33.3° | 39.7° |
| HN35 | N35 | C36 | C37 | 44.2° | 24.6° |
| HN35 | N35 | C36 | C44 | 81.8° | 94.4° |
| HN35 | N35 | C36 | H36 | 163.9° | 143.8° |
| C37 | C36 | C44 | H36 | 119.1° | 121.7° |
| C36 | C37 | C42 | C41 | 172.1° | 179.6° |
| C36 | C37 | C42 | C38 | 177.3° | 178.9° |
| C36 | C37 | C41 | C40 | 176.4° | 179.0° |
| C36 | C37 | C41 | H41 | 3.6° | 1.6° |
| C36 | C37 | C42 | H42 | 2.7° | 1.8° |
| C37 | C36 | C44 | C49 | 93.6° | 103.5° |
| C37 | C36 | C44 | C45 | 88.5° | 76.8° |
| C44 | C36 | C37 | C42 | 171.2° | 138.0° |
| C44 | C36 | C37 | C41 | 0.7° | 42.5° |
| C36 | C44 | C49 | C45 | 177.9° | 179.7° |
| C36 | C44 | C45 | C46 | 178.8° | 180.0° |
| C36 | C44 | C45 | H45 | 1.2° | 0.1° |
| C36 | C44 | C49 | C48 | 178.7° | 179.8° |
| C36 | C44 | C49 | H49 | 1.3° | 0.0° |
| H36 | C36 | C37 | C42 | 74.4° | 100.2° |
| H36 | C36 | C37 | C41 | 113.7° | 79.4° |
| H36 | C36 | C44 | C49 | 25.5° | 18.2° |
| H36 | C36 | C44 | C45 | 152.4° | 161.5° |
| C37 | C42 | C38 | C43 | 180.0° | 179.0° |
| C37 | C42 | C38 | C39 | 2.5° | 0.8° |
| C37 | C42 | C38 | H42 | 180.0° | 179.2° |
| C42 | C37 | C41 | C40 | 5.0° | 1.4° |
| C42 | C37 | C41 | H41 | 175.1° | 178.0° |
| C41 | C37 | C42 | C38 | 5.2° | 1.5° |
| C37 | C41 | C40 | C39 | 2.1° | 0.7° |
| C37 | C41 | C40 | H41 | 180.0° | 179.4° |
| C37 | C41 | C40 | H40 | 177.9° | 179.1° |
| C41 | C37 | C42 | H42 | 174.8° | 177.8° |
| C43 | C38 | C39 | C42 | 177.5° | 179.8° |
| C43 | C38 | C39 | C40 | 177.3° | 179.8° |
| C43 | C38 | C39 | H39 | 2.8° | 0.1° |
| C43 | C38 | C42 | H42 | 0.0° | 1.8° |
| C38 | C43 | H43 | H43A | 121.3° | 120.0° |
| C38 | C39 | C40 | H39 | 180.0° | 179.9° |
| C38 | C39 | C40 | C41 | 0.5° | 0.0° |
| C38 | C39 | C40 | H40 | 179.5° | 179.8° |
| C39 | C38 | C42 | H42 | 177.5° | 178.5° |
| C39 | C38 | C43 | H43 | 137.3° | 102.8° |
| C39 | C38 | C43 | H43A | 17.3° | 17.3° |
| C42 | C38 | C39 | C40 | 0.3° | 0.0° |
| C42 | C38 | C39 | H39 | 179.7° | 179.9° |
| C42 | C38 | C43 | H43 | 45.3° | 77.4° |
| C42 | C38 | C43 | H43A | 165.3° | 162.5° |
| C39 | C40 | C41 | H40 | 180.0° | 179.8° |
| C39 | C40 | C41 | H41 | 177.9° | 178.8° |
| H39 | C39 | C40 | C41 | 179.5° | 179.9° |
| H39 | C39 | C40 | H40 | 0.5° | 0.1° |
| H40 | C40 | C41 | H41 | 2.1° | 1.4° |
| C49 | C44 | C45 | C46 | 0.9° | 0.3° |
| C49 | C44 | C45 | H45 | 179.1° | 179.8° |
| C44 | C49 | C48 | C47 | 0.0° | 0.5° |
| C44 | C49 | C48 | H49 | 180.0° | 179.8° |
| C44 | C49 | C48 | H48 | 180.0° | 179.7° |
| C44 | C45 | C46 | H45 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 0.3° | 0.1° |
| C44 | C45 | C46 | H46 | 179.7° | 179.9° |
| C45 | C44 | C49 | C48 | 0.7° | 0.5° |
| C45 | C44 | C49 | H49 | 179.3° | 179.7° |
| C45 | C46 | C47 | H46 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 0.4° | 0.0° |
| C45 | C46 | C47 | H47 | 179.6° | 180.0° |
| H45 | C45 | C46 | C47 | 179.7° | 180.0° |
| H45 | C45 | C46 | H46 | 0.3° | 0.0° |
| C46 | C47 | C48 | H47 | 180.0° | 179.9° |
| C46 | C47 | C48 | C49 | 0.6° | 0.2° |
| C46 | C47 | C48 | H48 | 179.4° | 179.9° |
| H46 | C46 | C47 | C48 | 179.5° | 180.0° |
| H46 | C46 | C47 | H47 | 0.4° | 0.1° |
| C47 | C48 | C49 | H48 | 180.0° | 179.8° |
| C47 | C48 | C49 | H49 | 180.0° | 179.7° |
| H47 | C47 | C48 | C49 | 179.4° | 179.8° |
| H47 | C47 | C48 | H48 | 0.6° | 0.0° |
| H48 | C48 | C49 | H49 | 0.0° | 0.1° |
