A1LW1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N31 | C30 | sing | 1.47Å | 1.48Å | |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C1 | sing | 1.51Å | 1.51Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | N25 | sing | 1.46Å | 1.45Å | |
| C26 | C32 | sing | 1.51Å | 1.53Å | |
| O24 | C23 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| N25 | C23 | sing | 1.35Å | 1.34Å | |
| O33 | C32 | doub | 1.21Å | 1.23Å | |
| C23 | C2 | sing | 1.51Å | 1.53Å | |
| C32 | N34 | sing | 1.35Å | 1.33Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C4 | N3 | sing | 1.47Å | 1.47Å | |
| N34 | C35 | sing | 1.46Å | 1.46Å | |
| N3 | C11 | sing | 1.35Å | 1.35Å | |
| C45 | C46 | doub | 1.38Å | 1.38Å | Aromatic |
| C45 | C44 | sing | 1.38Å | 1.38Å | Aromatic |
| C46 | C47 | sing | 1.38Å | 1.38Å | Aromatic |
| C44 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C47 | C48 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | C48 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | C36 | sing | 1.51Å | 1.52Å | |
| O16 | C15 | doub | 1.21Å | 1.22Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C36 | C37 | sing | 1.51Å | 1.52Å | |
| C11 | O12 | doub | 1.21Å | 1.22Å | |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C15 | C17 | sing | 1.47Å | 1.49Å | |
| C22 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H27 | sing | 1.09Å | 1.10Å | |
| C35 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C38 | H30 | sing | 1.08Å | 1.08Å | |
| C39 | H31 | sing | 1.08Å | 1.08Å | |
| C40 | H32 | sing | 1.08Å | 1.08Å | |
| C41 | H33 | sing | 1.08Å | 1.08Å | |
| C42 | H34 | sing | 1.08Å | 1.08Å | |
| C44 | H35 | sing | 1.08Å | 1.08Å | |
| C45 | H36 | sing | 1.08Å | 1.08Å | |
| C46 | H37 | sing | 1.08Å | 1.08Å | |
| C47 | H38 | sing | 1.08Å | 1.08Å | |
| C48 | H39 | sing | 1.08Å | 1.08Å | |
| C9 | H40 | sing | 1.08Å | 1.08Å | |
| N25 | H41 | sing | 0.97Å | 1.00Å | |
| N31 | H42 | sing | 1.01Å | 1.00Å | |
| N31 | H44 | sing | 1.01Å | 1.00Å | |
| N34 | H45 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N31 | C30 | C29 | 111.6° | 109.5° |
| N31 | C30 | H25 | 109.0° | 109.5° |
| N31 | C30 | H26 | 108.9° | 109.5° |
| C30 | N31 | H42 | 109.5° | 111.1° |
| C30 | N31 | H44 | 109.5° | 111.0° |
| C30 | C29 | C28 | 112.6° | 109.4° |
| C30 | C29 | H23 | 108.6° | 109.4° |
| C30 | C29 | H24 | 108.7° | 109.5° |
| C29 | C30 | H25 | 108.9° | 109.5° |
| C29 | C30 | H26 | 108.9° | 109.5° |
| C9 | C8 | C7 | 120.0° | 119.8° |
| C8 | C9 | C10 | 120.8° | 120.6° |
| C9 | C8 | H5 | 120.0° | 120.1° |
| C8 | C9 | H40 | 119.6° | 119.7° |
| C8 | C7 | C6 | 120.1° | 119.7° |
| C8 | C7 | H4 | 120.0° | 120.1° |
| C7 | C8 | H5 | 120.0° | 120.1° |
| C29 | C28 | C27 | 114.2° | 109.4° |
| C29 | C28 | H12 | 108.3° | 109.4° |
| C29 | C28 | H13 | 108.3° | 109.4° |
| C28 | C29 | H23 | 108.7° | 109.5° |
| C28 | C29 | H24 | 108.7° | 109.5° |
| C28 | C27 | C26 | 113.9° | 109.4° |
| C27 | C28 | H12 | 108.3° | 109.5° |
| C27 | C28 | H13 | 108.3° | 109.5° |
| C28 | C27 | H21 | 108.4° | 109.5° |
| C28 | C27 | H22 | 108.4° | 109.5° |
| C9 | C10 | C5 | 119.2° | 119.6° |
| C9 | C10 | C1 | 120.9° | 117.6° |
| C10 | C9 | H40 | 119.6° | 119.7° |
| C7 | C6 | C5 | 120.8° | 120.5° |
| C7 | C6 | H3 | 119.6° | 119.7° |
| C6 | C7 | H4 | 120.0° | 120.1° |
| C5 | C10 | C1 | 119.9° | 122.8° |
| C10 | C5 | C6 | 119.2° | 119.8° |
| C10 | C5 | C4 | 121.0° | 122.4° |
| C10 | C1 | C2 | 112.3° | 110.9° |
| C10 | C1 | H14 | 108.8° | 109.2° |
| C10 | C1 | H15 | 108.8° | 109.2° |
| C27 | C26 | N25 | 111.6° | 109.5° |
| C27 | C26 | C32 | 110.7° | 109.5° |
| C27 | C26 | H11 | 107.9° | 109.5° |
| C26 | C27 | H21 | 108.3° | 109.4° |
| C26 | C27 | H22 | 108.3° | 109.4° |
| C6 | C5 | C4 | 119.8° | 117.8° |
| C5 | C6 | H3 | 119.6° | 119.7° |
| N25 | C26 | C32 | 109.6° | 109.5° |
| C26 | N25 | C23 | 121.0° | 120.0° |
| N25 | C26 | H11 | 108.9° | 109.4° |
| C26 | N25 | H41 | 119.5° | 120.0° |
| C26 | C32 | O33 | 120.8° | 120.0° |
| C26 | C32 | N34 | 115.9° | 120.0° |
| C32 | C26 | H11 | 107.9° | 109.5° |
| O24 | C23 | N25 | 122.8° | 120.0° |
| O24 | C23 | C2 | 120.2° | 120.0° |
| C5 | C4 | N3 | 114.4° | 109.7° |
| C5 | C4 | H1 | 108.2° | 109.4° |
| C5 | C4 | H2 | 108.2° | 109.4° |
| C1 | C2 | C23 | 111.0° | 109.8° |
| C1 | C2 | N3 | 110.5° | 107.6° |
| C2 | C1 | H14 | 108.8° | 109.1° |
| C2 | C1 | H15 | 108.8° | 109.4° |
| C1 | C2 | H20 | 106.8° | 109.8° |
| N25 | C23 | C2 | 117.0° | 120.0° |
| C23 | N25 | H41 | 119.5° | 119.9° |
| O33 | C32 | N34 | 123.4° | 120.0° |
| C23 | C2 | N3 | 114.0° | 109.8° |
| C23 | C2 | H20 | 106.7° | 109.8° |
| C32 | N34 | C35 | 124.4° | 120.0° |
| C32 | N34 | H45 | 117.8° | 120.0° |
| C2 | N3 | C4 | 122.7° | 117.3° |
| C2 | N3 | C11 | 116.9° | 121.3° |
| N3 | C2 | H20 | 107.4° | 110.0° |
| C4 | N3 | C11 | 120.4° | 121.3° |
| N3 | C4 | H1 | 108.2° | 109.4° |
| N3 | C4 | H2 | 108.2° | 109.5° |
| N34 | C35 | C36 | 114.7° | 109.5° |
| N34 | C35 | H27 | 108.2° | 109.5° |
| N34 | C35 | H28 | 108.1° | 109.5° |
| C35 | N34 | H45 | 117.8° | 120.0° |
| N3 | C11 | O12 | 121.1° | 120.0° |
| N3 | C11 | C13 | 117.9° | 120.0° |
| C46 | C45 | C44 | 120.3° | 120.0° |
| C45 | C46 | C47 | 119.7° | 120.0° |
| C46 | C45 | H36 | 119.9° | 120.0° |
| C45 | C46 | H37 | 120.2° | 120.0° |
| C45 | C44 | C43 | 120.7° | 120.0° |
| C45 | C44 | H35 | 119.7° | 120.0° |
| C44 | C45 | H36 | 119.9° | 120.0° |
| C46 | C47 | C48 | 120.2° | 120.0° |
| C47 | C46 | H37 | 120.2° | 120.0° |
| C46 | C47 | H38 | 119.9° | 120.0° |
| C44 | C43 | C48 | 118.5° | 120.0° |
| C44 | C43 | C36 | 120.1° | 120.0° |
| C43 | C44 | H35 | 119.7° | 120.0° |
| C47 | C48 | C43 | 120.7° | 120.0° |
| C48 | C47 | H38 | 119.9° | 120.0° |
| C47 | C48 | H39 | 119.6° | 120.0° |
| C48 | C43 | C36 | 121.4° | 120.0° |
| C43 | C48 | H39 | 119.7° | 120.0° |
| C43 | C36 | C35 | 117.5° | 109.5° |
| C43 | C36 | C37 | 111.3° | 109.5° |
| C43 | C36 | H29 | 106.1° | 109.5° |
| O16 | C15 | C14 | 120.3° | 120.0° |
| O16 | C15 | C17 | 120.8° | 120.0° |
| C35 | C36 | C37 | 109.0° | 109.5° |
| C36 | C35 | H27 | 108.2° | 109.5° |
| C36 | C35 | H28 | 108.2° | 109.5° |
| C35 | C36 | H29 | 106.0° | 109.5° |
| C36 | C37 | C38 | 120.7° | 120.0° |
| C36 | C37 | C42 | 120.8° | 120.0° |
| C37 | C36 | H29 | 106.1° | 109.5° |
| O12 | C11 | C13 | 121.0° | 120.0° |
| C11 | C13 | C14 | 111.6° | 109.5° |
| C11 | C13 | H6 | 108.9° | 109.5° |
| C11 | C13 | H7 | 108.9° | 109.5° |
| C15 | C14 | C13 | 112.3° | 109.5° |
| C14 | C15 | C17 | 119.0° | 120.0° |
| C15 | C14 | H16 | 108.7° | 109.5° |
| C15 | C14 | H17 | 108.7° | 109.4° |
| C14 | C13 | H6 | 108.9° | 109.4° |
| C14 | C13 | H7 | 108.9° | 109.5° |
| C13 | C14 | H16 | 108.8° | 109.5° |
| C13 | C14 | H17 | 108.8° | 109.5° |
| C15 | C17 | C22 | 119.7° | 120.2° |
| C15 | C17 | C18 | 121.4° | 120.2° |
| C17 | C22 | C21 | 120.3° | 119.8° |
| C22 | C17 | C18 | 118.9° | 119.6° |
| C17 | C22 | H10 | 119.8° | 120.1° |
| C22 | C21 | C20 | 120.3° | 120.2° |
| C22 | C21 | H9 | 119.8° | 120.0° |
| C21 | C22 | H10 | 119.8° | 120.0° |
| C38 | C37 | C42 | 118.5° | 120.0° |
| C37 | C38 | C39 | 120.7° | 120.0° |
| C37 | C38 | H30 | 119.7° | 120.0° |
| C37 | C42 | C41 | 120.6° | 120.0° |
| C37 | C42 | H34 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.3° | 119.9° |
| C17 | C18 | H18 | 119.8° | 120.1° |
| C38 | C39 | C40 | 120.2° | 120.0° |
| C39 | C38 | H30 | 119.6° | 120.0° |
| C38 | C39 | H31 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.8° | 120.4° |
| C21 | C20 | H8 | 120.1° | 119.8° |
| C20 | C21 | H9 | 119.8° | 119.9° |
| C42 | C41 | C40 | 120.2° | 120.0° |
| C42 | C41 | H33 | 119.9° | 120.0° |
| C41 | C42 | H34 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.1° |
| C19 | C18 | H18 | 119.9° | 120.1° |
| C18 | C19 | H19 | 119.8° | 119.9° |
| C39 | C40 | C41 | 119.7° | 120.0° |
| C40 | C39 | H31 | 119.8° | 120.0° |
| C39 | C40 | H32 | 120.2° | 120.0° |
| C19 | C20 | H8 | 120.1° | 119.8° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C41 | C40 | H32 | 120.1° | 120.0° |
| C40 | C41 | H33 | 119.9° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H12 | C28 | H13 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.1° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.5° |
| H25 | C30 | H26 | 109.5° | 109.4° |
| H27 | C35 | H28 | 109.5° | 109.4° |
| H42 | N31 | H44 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N31 | C30 | C29 | H25 | 120.3° | 120.0° |
| N31 | C30 | C29 | H26 | 120.3° | 120.0° |
| N31 | C30 | C29 | C28 | 59.2° | 180.0° |
| N31 | C30 | C29 | H23 | 179.7° | 60.0° |
| N31 | C30 | C29 | H24 | 61.3° | 60.0° |
| N31 | C30 | H25 | H26 | 119.0° | 120.0° |
| C30 | N31 | H42 | H44 | 120.0° | 124.0° |
| C30 | C29 | C28 | H23 | 120.4° | 119.9° |
| C30 | C29 | C28 | H24 | 120.5° | 120.0° |
| C30 | C29 | C28 | C27 | 176.3° | 180.0° |
| C30 | C29 | C28 | H12 | 63.0° | 60.0° |
| C30 | C29 | C28 | H13 | 55.6° | 60.0° |
| C30 | C29 | H23 | H24 | 118.6° | 120.0° |
| C29 | C30 | H25 | H26 | 119.0° | 120.0° |
| C29 | C30 | N31 | H42 | 180.0° | 56.0° |
| C29 | C30 | N31 | H44 | 60.0° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C8 | C9 | C10 | H40 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.0° | 0.2° |
| C8 | C9 | C10 | C5 | 0.0° | 0.4° |
| C8 | C9 | C10 | C1 | 179.7° | 179.3° |
| C9 | C8 | C7 | H4 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H40 | 180.0° | 179.9° |
| C29 | C28 | C27 | H12 | 120.7° | 119.9° |
| C29 | C28 | C27 | H13 | 120.7° | 119.9° |
| C29 | C28 | C27 | C26 | 63.4° | 180.0° |
| C29 | C28 | H12 | H13 | 117.8° | 120.0° |
| C29 | C28 | C27 | H21 | 176.0° | 60.1° |
| C29 | C28 | C27 | H22 | 57.3° | 60.0° |
| C28 | C29 | H23 | H24 | 118.6° | 120.1° |
| C28 | C29 | C30 | H25 | 61.1° | 60.0° |
| C28 | C29 | C30 | H26 | 179.5° | 60.0° |
| C28 | C27 | C26 | H21 | 120.7° | 120.0° |
| C28 | C27 | C26 | H22 | 120.7° | 120.0° |
| C28 | C27 | C26 | N25 | 84.6° | 65.0° |
| C28 | C27 | C26 | C32 | 153.0° | 175.0° |
| C28 | C27 | C26 | H11 | 35.0° | 55.0° |
| C27 | C28 | H12 | H13 | 117.8° | 120.1° |
| C28 | C27 | H21 | H22 | 118.0° | 120.1° |
| C27 | C28 | C29 | H23 | 55.9° | 60.1° |
| C27 | C28 | C29 | H24 | 63.2° | 60.0° |
| C9 | C10 | C5 | C1 | 179.7° | 179.7° |
| C9 | C10 | C5 | C6 | 0.0° | 0.6° |
| C9 | C10 | C5 | C4 | 179.3° | 179.4° |
| C9 | C10 | C1 | C2 | 147.0° | 160.4° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C9 | C10 | C1 | H14 | 92.5° | 40.1° |
| C9 | C10 | C1 | H15 | 26.6° | 79.1° |
| C7 | C6 | C5 | C10 | 0.0° | 0.4° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.3° | 179.6° |
| C6 | C7 | C8 | H5 | 180.0° | 179.7° |
| C10 | C5 | C6 | C4 | 179.3° | 180.0° |
| C5 | C10 | C1 | C2 | 33.3° | 19.9° |
| C10 | C5 | C4 | N3 | 15.3° | 11.1° |
| C10 | C5 | C4 | H1 | 136.1° | 108.9° |
| C10 | C5 | C4 | H2 | 105.4° | 131.2° |
| C10 | C5 | C6 | H3 | 180.0° | 179.6° |
| C5 | C10 | C1 | H14 | 87.2° | 140.2° |
| C5 | C10 | C1 | H15 | 153.7° | 100.7° |
| C5 | C10 | C9 | H40 | 180.0° | 179.5° |
| C1 | C10 | C5 | C6 | 179.7° | 179.2° |
| C1 | C10 | C5 | C4 | 0.3° | 0.8° |
| C10 | C1 | C2 | H14 | 120.4° | 120.3° |
| C10 | C1 | C2 | H15 | 120.4° | 120.4° |
| C10 | C1 | C2 | C23 | 77.6° | 167.0° |
| C10 | C1 | C2 | N3 | 49.9° | 47.6° |
| C10 | C1 | H14 | H15 | 118.7° | 119.2° |
| C10 | C1 | C2 | H20 | 166.4° | 72.1° |
| C1 | C10 | C9 | H40 | 0.3° | 0.7° |
| C27 | C26 | N25 | C32 | 123.1° | 120.0° |
| C27 | C26 | N25 | H11 | 119.0° | 120.0° |
| C27 | C26 | C32 | H11 | 118.0° | 120.0° |
| C27 | C26 | N25 | C23 | 172.6° | 85.0° |
| C27 | C26 | C32 | O33 | 80.4° | 120.0° |
| C27 | C26 | C32 | N34 | 99.5° | 60.0° |
| C26 | C27 | C28 | H12 | 57.3° | 60.1° |
| C26 | C27 | C28 | H13 | 175.9° | 60.1° |
| C26 | C27 | H21 | H22 | 117.9° | 120.0° |
| C27 | C26 | N25 | H41 | 7.4° | 95.0° |
| C6 | C5 | C4 | N3 | 165.3° | 168.9° |
| C6 | C5 | C4 | H1 | 44.6° | 71.1° |
| C6 | C5 | C4 | H2 | 74.0° | 48.8° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| N25 | C26 | C32 | H11 | 118.5° | 120.0° |
| C26 | N25 | C23 | O24 | 7.4° | 0.1° |
| C26 | N25 | C23 | H41 | 180.0° | 179.9° |
| N25 | C26 | C32 | O33 | 156.1° | 0.0° |
| C26 | N25 | C23 | C2 | 172.8° | 180.0° |
| N25 | C26 | C32 | N34 | 24.0° | 180.0° |
| N25 | C26 | C27 | H21 | 154.8° | 55.0° |
| N25 | C26 | C27 | H22 | 36.1° | 175.0° |
| C32 | C26 | N25 | C23 | 64.4° | 155.0° |
| C26 | C32 | O33 | N34 | 179.9° | 179.9° |
| C26 | C32 | N34 | C35 | 179.1° | 180.0° |
| C32 | C26 | C27 | H21 | 32.3° | 65.0° |
| C32 | C26 | C27 | H22 | 86.3° | 55.0° |
| C32 | C26 | N25 | H41 | 115.6° | 25.0° |
| C26 | C32 | N34 | H45 | 0.9° | 0.0° |
| O24 | C23 | C2 | C1 | 77.6° | 177.8° |
| O24 | C23 | N25 | C2 | 179.7° | 180.0° |
| O24 | C23 | C2 | N3 | 156.9° | 59.7° |
| O24 | C23 | C2 | H20 | 38.4° | 61.4° |
| O24 | C23 | N25 | H41 | 172.6° | 180.0° |
| C5 | C4 | N3 | C2 | 5.2° | 44.6° |
| C5 | C4 | N3 | H1 | 120.7° | 120.0° |
| C5 | C4 | N3 | H2 | 120.7° | 120.1° |
| C5 | C4 | N3 | C11 | 174.7° | 135.7° |
| C5 | C4 | H1 | H2 | 117.8° | 119.9° |
| C4 | C5 | C6 | H3 | 0.7° | 0.4° |
| C1 | C2 | C23 | N25 | 102.2° | 2.2° |
| C1 | C2 | C23 | N3 | 125.5° | 118.1° |
| C1 | C2 | C23 | H20 | 116.0° | 120.8° |
| C1 | C2 | N3 | H20 | 116.1° | 119.6° |
| C1 | C2 | N3 | C4 | 37.6° | 64.6° |
| C1 | C2 | N3 | C11 | 142.3° | 115.7° |
| C2 | C1 | H14 | H15 | 118.7° | 119.4° |
| N25 | C23 | C2 | N3 | 23.4° | 120.3° |
| C23 | N25 | C26 | H11 | 53.5° | 35.1° |
| N25 | C23 | C2 | H20 | 141.8° | 118.6° |
| O33 | C32 | N34 | C35 | 1.0° | 0.0° |
| O33 | C32 | C26 | H11 | 37.6° | 119.9° |
| O33 | C32 | N34 | H45 | 179.0° | 180.0° |
| C23 | C2 | N3 | H20 | 118.1° | 120.9° |
| C23 | C2 | N3 | C4 | 88.2° | 176.0° |
| C23 | C2 | N3 | C11 | 91.9° | 3.8° |
| C23 | C2 | C1 | H14 | 161.9° | 72.7° |
| C23 | C2 | C1 | H15 | 42.8° | 46.6° |
| C2 | C23 | N25 | H41 | 7.2° | 0.1° |
| C32 | N34 | C35 | H45 | 180.0° | 180.0° |
| C32 | N34 | C35 | C36 | 45.2° | 180.0° |
| N34 | C32 | C26 | H11 | 142.5° | 60.0° |
| C32 | N34 | C35 | H27 | 165.9° | 60.0° |
| C32 | N34 | C35 | H28 | 75.6° | 60.0° |
| C2 | N3 | C4 | C11 | 179.9° | 179.8° |
| C2 | N3 | C11 | O12 | 33.5° | 4.1° |
| C2 | N3 | C11 | C13 | 146.3° | 176.0° |
| C2 | N3 | C4 | H1 | 115.5° | 75.4° |
| C2 | N3 | C4 | H2 | 125.9° | 164.6° |
| N3 | C2 | C1 | H14 | 70.6° | 167.9° |
| N3 | C2 | C1 | H15 | 170.3° | 72.8° |
| C4 | N3 | C11 | O12 | 146.4° | 175.7° |
| C4 | N3 | C11 | C13 | 33.7° | 4.2° |
| N3 | C4 | H1 | H2 | 117.7° | 120.0° |
| C4 | N3 | C2 | H20 | 153.7° | 55.0° |
| N34 | C35 | C36 | C43 | 40.6° | 65.0° |
| N34 | C35 | C36 | H27 | 120.8° | 120.0° |
| N34 | C35 | C36 | H28 | 120.8° | 120.0° |
| N34 | C35 | C36 | C37 | 168.4° | 175.0° |
| N34 | C35 | H27 | H28 | 117.6° | 120.0° |
| N34 | C35 | C36 | H29 | 77.8° | 55.0° |
| N3 | C11 | O12 | C13 | 179.9° | 179.9° |
| N3 | C11 | C13 | C14 | 62.4° | 180.0° |
| C11 | N3 | C4 | H1 | 64.6° | 104.3° |
| C11 | N3 | C4 | H2 | 54.0° | 15.6° |
| N3 | C11 | C13 | H6 | 57.8° | 60.1° |
| N3 | C11 | C13 | H7 | 177.2° | 59.9° |
| C11 | N3 | C2 | H20 | 26.2° | 124.7° |
| C46 | C45 | C44 | H36 | 180.0° | 179.9° |
| C45 | C46 | C47 | H37 | 180.0° | 179.9° |
| C46 | C45 | C44 | C43 | 0.1° | 0.0° |
| C45 | C46 | C47 | C48 | 0.0° | 0.1° |
| C46 | C45 | C44 | H35 | 180.0° | 180.0° |
| C45 | C46 | C47 | H38 | 179.9° | 180.0° |
| C44 | C45 | C46 | C47 | 0.0° | 0.1° |
| C45 | C44 | C43 | H35 | 180.0° | 180.0° |
| C45 | C44 | C43 | C48 | 0.1° | 0.0° |
| C45 | C44 | C43 | C36 | 179.2° | 179.7° |
| C44 | C45 | C46 | H37 | 180.0° | 180.0° |
| C46 | C47 | C48 | H38 | 180.0° | 179.9° |
| C46 | C47 | C48 | C43 | 0.1° | 0.1° |
| C47 | C46 | C45 | H36 | 180.0° | 180.0° |
| C46 | C47 | C48 | H39 | 179.9° | 179.8° |
| C44 | C43 | C48 | C47 | 0.1° | 0.0° |
| C44 | C43 | C48 | C36 | 179.1° | 179.7° |
| C44 | C43 | C36 | C35 | 164.1° | 45.8° |
| C44 | C43 | C36 | C37 | 69.3° | 74.2° |
| C44 | C43 | C36 | H29 | 45.8° | 165.8° |
| C43 | C44 | C45 | H36 | 179.9° | 180.0° |
| C44 | C43 | C48 | H39 | 179.9° | 179.8° |
| C47 | C48 | C43 | H39 | 180.0° | 179.7° |
| C47 | C48 | C43 | C36 | 179.2° | 179.7° |
| C48 | C47 | C46 | H37 | 180.0° | 179.9° |
| C48 | C43 | C36 | C35 | 16.8° | 133.9° |
| C48 | C43 | C36 | C37 | 109.9° | 106.1° |
| C48 | C43 | C36 | H29 | 135.1° | 13.9° |
| C48 | C43 | C44 | H35 | 179.9° | 180.0° |
| C43 | C48 | C47 | H38 | 179.9° | 180.0° |
| C43 | C36 | C35 | C37 | 127.8° | 120.0° |
| C43 | C36 | C35 | H29 | 118.4° | 120.0° |
| C43 | C36 | C37 | H29 | 115.0° | 120.0° |
| C43 | C36 | C37 | C38 | 154.8° | 79.4° |
| C43 | C36 | C37 | C42 | 25.7° | 100.3° |
| C43 | C36 | C35 | H27 | 80.2° | 55.0° |
| C43 | C36 | C35 | H28 | 161.3° | 175.0° |
| C36 | C43 | C44 | H35 | 0.8° | 0.3° |
| C36 | C43 | C48 | H39 | 0.8° | 0.0° |
| O16 | C15 | C14 | C17 | 179.7° | 179.9° |
| O16 | C15 | C14 | C13 | 70.6° | 0.0° |
| O16 | C15 | C17 | C22 | 14.9° | 179.7° |
| O16 | C15 | C17 | C18 | 166.4° | 0.1° |
| O16 | C15 | C14 | H16 | 49.9° | 120.0° |
| O16 | C15 | C14 | H17 | 169.0° | 120.1° |
| C35 | C36 | C37 | H29 | 113.7° | 120.0° |
| C35 | C36 | C37 | C38 | 73.9° | 40.6° |
| C35 | C36 | C37 | C42 | 105.6° | 139.7° |
| C36 | C35 | H27 | H28 | 117.6° | 119.9° |
| C36 | C35 | N34 | H45 | 134.9° | 0.0° |
| C36 | C37 | C38 | C42 | 179.5° | 179.7° |
| C36 | C37 | C38 | C39 | 179.6° | 180.0° |
| C36 | C37 | C42 | C41 | 179.6° | 179.8° |
| C37 | C36 | C35 | H27 | 47.6° | 65.0° |
| C37 | C36 | C35 | H28 | 70.8° | 55.0° |
| C36 | C37 | C38 | H30 | 0.3° | 0.0° |
| C36 | C37 | C42 | H34 | 0.4° | 0.0° |
| O12 | C11 | C13 | C14 | 117.4° | 0.1° |
| O12 | C11 | C13 | H6 | 122.3° | 120.0° |
| O12 | C11 | C13 | H7 | 2.9° | 119.9° |
| C11 | C13 | C14 | C15 | 146.1° | 180.0° |
| C11 | C13 | C14 | H6 | 120.3° | 120.0° |
| C11 | C13 | C14 | H7 | 120.3° | 120.1° |
| C11 | C13 | H6 | H7 | 119.0° | 120.1° |
| C11 | C13 | C14 | H16 | 25.6° | 60.1° |
| C11 | C13 | C14 | H17 | 93.5° | 60.0° |
| C15 | C14 | C13 | H16 | 120.4° | 120.0° |
| C15 | C14 | C13 | H17 | 120.4° | 120.0° |
| C14 | C15 | C17 | C22 | 164.8° | 0.4° |
| C14 | C15 | C17 | C18 | 13.9° | 180.0° |
| C15 | C14 | C13 | H6 | 25.8° | 60.0° |
| C15 | C14 | C13 | H7 | 93.6° | 60.0° |
| C15 | C14 | H16 | H17 | 118.6° | 120.0° |
| C13 | C14 | C15 | C17 | 109.7° | 180.0° |
| C14 | C13 | H6 | H7 | 119.0° | 120.0° |
| C13 | C14 | H16 | H17 | 118.7° | 120.1° |
| C15 | C17 | C22 | C18 | 178.8° | 179.6° |
| C15 | C17 | C22 | C21 | 178.7° | 180.0° |
| C15 | C17 | C18 | C19 | 178.6° | 180.0° |
| C15 | C17 | C22 | H10 | 1.3° | 0.1° |
| C17 | C15 | C14 | H16 | 129.8° | 60.0° |
| C17 | C15 | C14 | H17 | 10.7° | 60.0° |
| C15 | C17 | C18 | H18 | 1.4° | 0.1° |
| C17 | C22 | C21 | H10 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.0° | 0.1° |
| C22 | C17 | C18 | C19 | 0.1° | 0.4° |
| C17 | C22 | C21 | H9 | 180.0° | 179.7° |
| C22 | C17 | C18 | H18 | 179.9° | 179.7° |
| C21 | C22 | C17 | C18 | 0.1° | 0.4° |
| C22 | C21 | C20 | H9 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.0° | 0.2° |
| C22 | C21 | C20 | H8 | 179.9° | 179.9° |
| C37 | C38 | C39 | H30 | 180.0° | 180.0° |
| C38 | C37 | C42 | C41 | 0.1° | 0.5° |
| C37 | C38 | C39 | C40 | 0.1° | 0.0° |
| C38 | C37 | C36 | H29 | 39.8° | 160.6° |
| C37 | C38 | C39 | H31 | 179.9° | 179.9° |
| C38 | C37 | C42 | H34 | 179.9° | 179.7° |
| C42 | C37 | C38 | C39 | 0.1° | 0.3° |
| C37 | C42 | C41 | H34 | 180.0° | 179.8° |
| C37 | C42 | C41 | C40 | 0.1° | 0.4° |
| C42 | C37 | C36 | H29 | 140.7° | 19.7° |
| C42 | C37 | C38 | H30 | 179.9° | 179.7° |
| C37 | C42 | C41 | H33 | 179.9° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C22 | H10 | 179.9° | 179.7° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C38 | C39 | C40 | H31 | 180.0° | 179.9° |
| C38 | C39 | C40 | C41 | 0.0° | 0.1° |
| C38 | C39 | C40 | H32 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.2° |
| C21 | C20 | C19 | H8 | 180.0° | 179.7° |
| C20 | C21 | C22 | H10 | 180.0° | 179.9° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C42 | C41 | C40 | C39 | 0.0° | 0.1° |
| C42 | C41 | C40 | H33 | 180.0° | 179.8° |
| C42 | C41 | C40 | H32 | 180.0° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | H8 | 179.9° | 179.9° |
| C39 | C40 | C41 | H32 | 180.0° | 179.9° |
| C40 | C39 | C38 | H30 | 179.9° | 180.0° |
| C39 | C40 | C41 | H33 | 180.0° | 180.0° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C41 | C40 | C39 | H31 | 180.0° | 180.0° |
| C40 | C41 | C42 | H34 | 179.9° | 179.8° |
| H3 | C6 | C7 | H4 | 0.0° | 0.1° |
| H4 | C7 | C8 | H5 | 0.0° | 0.4° |
| H5 | C8 | C9 | H40 | 0.0° | 0.0° |
| H6 | C13 | C14 | H16 | 94.7° | 180.0° |
| H6 | C13 | C14 | H17 | 146.2° | 60.0° |
| H7 | C13 | C14 | H16 | 146.0° | 60.0° |
| H7 | C13 | C14 | H17 | 26.8° | 179.9° |
| H8 | C20 | C21 | H9 | 0.0° | 0.3° |
| H8 | C20 | C19 | H19 | 0.1° | 0.3° |
| H9 | C21 | C22 | H10 | 0.0° | 0.2° |
| H11 | C26 | C27 | H21 | 85.6° | 175.0° |
| H11 | C26 | C27 | H22 | 155.7° | 65.0° |
| H11 | C26 | N25 | H41 | 126.5° | 145.0° |
| H12 | C28 | C27 | H21 | 63.3° | NaN° |
| H12 | C28 | C27 | H22 | 178.0° | 59.9° |
| H12 | C28 | C29 | H23 | 176.6° | 180.0° |
| H12 | C28 | C29 | H24 | 57.5° | 60.0° |
| H13 | C28 | C27 | H21 | 55.3° | 59.9° |
| H13 | C28 | C27 | H22 | 63.4° | 180.0° |
| H13 | C28 | C29 | H23 | 64.8° | 60.0° |
| H13 | C28 | C29 | H24 | 176.1° | 180.0° |
| H14 | C1 | C2 | H20 | 46.0° | 48.2° |
| H15 | C1 | C2 | H20 | 73.2° | 167.4° |
| H18 | C18 | C19 | H19 | 0.1° | 0.2° |
| H23 | C29 | C30 | H25 | 59.4° | 180.0° |
| H23 | C29 | C30 | H26 | 60.0° | 60.0° |
| H24 | C29 | C30 | H25 | 178.4° | 60.0° |
| H24 | C29 | C30 | H26 | 59.1° | 180.0° |
| H25 | C30 | N31 | H42 | 59.6° | 64.0° |
| H25 | C30 | N31 | H44 | 60.3° | 60.0° |
| H26 | C30 | N31 | H42 | 59.7° | 176.0° |
| H26 | C30 | N31 | H44 | 179.7° | 60.0° |
| H27 | C35 | C36 | H29 | 161.4° | 175.0° |
| H27 | C35 | N34 | H45 | 14.1° | 120.0° |
| H28 | C35 | C36 | H29 | 43.0° | 65.1° |
| H28 | C35 | N34 | H45 | 104.4° | 120.0° |
| H30 | C38 | C39 | H31 | 0.1° | 0.1° |
| H31 | C39 | C40 | H32 | 0.0° | 0.1° |
| H32 | C40 | C41 | H33 | 0.0° | 0.0° |
| H33 | C41 | C42 | H34 | 0.0° | 0.1° |
| H35 | C44 | C45 | H36 | 0.1° | 0.0° |
| H36 | C45 | C46 | H37 | 0.0° | 0.0° |
| H37 | C46 | C47 | H38 | 0.0° | 0.1° |
| H38 | C47 | C48 | H39 | 0.1° | 0.3° |
