KXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O49 | C48 | sing | 1.43Å | 1.42Å | |
| C44 | C43 | sing | 1.53Å | 1.53Å | |
| C44 | C48 | sing | 1.53Å | 1.51Å | |
| C44 | C45 | sing | 1.53Å | 1.54Å | |
| C43 | C42 | sing | 1.53Å | 1.54Å | |
| C45 | C46 | sing | 1.53Å | 1.53Å | |
| C42 | N47 | sing | 1.47Å | 1.49Å | |
| C46 | N47 | sing | 1.47Å | 1.49Å | |
| N47 | C32 | sing | 1.47Å | 1.48Å | |
| C32 | C29 | sing | 1.51Å | 1.54Å | |
| C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.43Å | 1.43Å | |
| C33 | C17 | sing | 1.51Å | 1.53Å | |
| C25 | C24 | trip | 1.17Å | 1.16Å | |
| C24 | C18 | sing | 1.43Å | 1.45Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.37Å | Aromatic |
| N10 | C9 | doub | 1.30Å | 1.35Å | Aromatic |
| N10 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| N34 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| N34 | N13 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.45Å | Aromatic |
| C9 | N8 | sing | 1.35Å | 1.35Å | Aromatic |
| N13 | C2 | sing | 1.47Å | 1.47Å | |
| N13 | C14 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.46Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N8 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| N8 | C7 | sing | 1.46Å | 1.44Å | |
| C20 | C21 | sing | 1.51Å | 1.46Å | |
| C11 | C7 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N36 | C1 | sing | 1.35Å | 1.36Å | |
| N36 | C37 | sing | 1.39Å | 1.37Å | |
| C1 | O35 | doub | 1.21Å | 1.24Å | |
| F22 | C21 | sing | 1.40Å | 1.38Å | |
| C7 | C12 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.54Å | 1.51Å | |
| C21 | F23 | sing | 1.40Å | 1.35Å | |
| N41 | C37 | doub | 1.30Å | 1.30Å | Aromatic |
| N41 | C40 | sing | 1.32Å | 1.38Å | Aromatic |
| C37 | S38 | sing | 1.71Å | 1.72Å | Aromatic |
| C5 | C6 | sing | 1.55Å | 1.51Å | |
| C40 | C39 | doub | 1.33Å | 1.36Å | Aromatic |
| S38 | C39 | sing | 1.76Å | 1.76Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C33 | H8 | sing | 1.09Å | 1.10Å | |
| C33 | H9 | sing | 1.09Å | 1.10Å | |
| C33 | H10 | sing | 1.09Å | 1.10Å | |
| C44 | H11 | sing | 1.09Å | 1.10Å | |
| C40 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å | |
| C31 | H22 | sing | 1.08Å | 1.08Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| N36 | H25 | sing | 0.97Å | 1.00Å | |
| C39 | H26 | sing | 1.08Å | 1.08Å | |
| C42 | H27 | sing | 1.09Å | 1.10Å | |
| C42 | H28 | sing | 1.09Å | 1.10Å | |
| C43 | H29 | sing | 1.09Å | 1.10Å | |
| C43 | H30 | sing | 1.09Å | 1.10Å | |
| C45 | H31 | sing | 1.09Å | 1.10Å | |
| C45 | H32 | sing | 1.09Å | 1.10Å | |
| C46 | H33 | sing | 1.09Å | 1.10Å | |
| C46 | H34 | sing | 1.09Å | 1.10Å | |
| C48 | H36 | sing | 1.09Å | 1.10Å | |
| C48 | H37 | sing | 1.09Å | 1.10Å | |
| O49 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O49 | C48 | C44 | 107.7° | 109.5° |
| O49 | C48 | H36 | 109.9° | 109.5° |
| O49 | C48 | H37 | 109.9° | 109.4° |
| C48 | O49 | H38 | 109.5° | 114.0° |
| C43 | C44 | C48 | 103.6° | 109.5° |
| C43 | C44 | C45 | 112.3° | 109.2° |
| C44 | C43 | C42 | 106.3° | 109.3° |
| C43 | C44 | H11 | 111.8° | 109.6° |
| C44 | C43 | H29 | 110.3° | 109.5° |
| C44 | C43 | H30 | 110.2° | 109.5° |
| C48 | C44 | C45 | 105.1° | 109.5° |
| C48 | C44 | H11 | 112.0° | 109.5° |
| C44 | C48 | H36 | 109.9° | 109.5° |
| C44 | C48 | H37 | 109.9° | 109.5° |
| C44 | C45 | C46 | 107.8° | 109.3° |
| C45 | C44 | H11 | 111.6° | 109.6° |
| C44 | C45 | H31 | 109.9° | 109.5° |
| C44 | C45 | H32 | 109.9° | 109.5° |
| C43 | C42 | N47 | 106.0° | 109.5° |
| C43 | C42 | H27 | 110.3° | 109.5° |
| C43 | C42 | H28 | 110.3° | 109.5° |
| C42 | C43 | H29 | 110.3° | 109.6° |
| C42 | C43 | H30 | 110.2° | 109.5° |
| C45 | C46 | N47 | 110.5° | 109.5° |
| C46 | C45 | H31 | 109.9° | 109.5° |
| C46 | C45 | H32 | 109.9° | 109.5° |
| C45 | C46 | H33 | 109.2° | 109.4° |
| C45 | C46 | H34 | 109.2° | 109.4° |
| C42 | N47 | C46 | 113.5° | 111.2° |
| C42 | N47 | C32 | 113.5° | 111.0° |
| N47 | C42 | H27 | 110.3° | 109.4° |
| N47 | C42 | H28 | 110.3° | 109.5° |
| C46 | N47 | C32 | 112.2° | 110.9° |
| N47 | C46 | H33 | 109.2° | 109.5° |
| N47 | C46 | H34 | 109.2° | 109.5° |
| N47 | C32 | C29 | 110.5° | 109.5° |
| N47 | C32 | H23 | 109.2° | 109.5° |
| N47 | C32 | H24 | 109.2° | 109.4° |
| C32 | C29 | C30 | 119.8° | 119.8° |
| C32 | C29 | C28 | 117.9° | 119.8° |
| C29 | C32 | H23 | 109.2° | 109.5° |
| C29 | C32 | H24 | 109.2° | 109.4° |
| C29 | C30 | C31 | 118.8° | 120.2° |
| C30 | C29 | C28 | 122.2° | 120.4° |
| C29 | C30 | H21 | 120.6° | 120.0° |
| C30 | C31 | C26 | 119.8° | 119.8° |
| C31 | C30 | H21 | 120.6° | 119.8° |
| C30 | C31 | H22 | 120.1° | 120.2° |
| C29 | C28 | C27 | 117.8° | 120.1° |
| C29 | C28 | H15 | 121.1° | 119.9° |
| C31 | C26 | C27 | 121.2° | 119.6° |
| C31 | C26 | C25 | 121.3° | 120.2° |
| C26 | C31 | H22 | 120.1° | 120.0° |
| C28 | C27 | C26 | 120.0° | 119.9° |
| C28 | C27 | H14 | 120.0° | 120.1° |
| C27 | C28 | H15 | 121.1° | 120.0° |
| C27 | C26 | C25 | 117.2° | 120.2° |
| C26 | C27 | H14 | 120.0° | 120.0° |
| C26 | C25 | C24 | 174.6° | 180.0° |
| C33 | C17 | C18 | 122.1° | 120.3° |
| C33 | C17 | C16 | 120.3° | 120.3° |
| C17 | C33 | H8 | 109.5° | 109.5° |
| C17 | C33 | H9 | 109.5° | 109.5° |
| C17 | C33 | H10 | 109.4° | 109.5° |
| C25 | C24 | C18 | 177.8° | 180.0° |
| C24 | C18 | C17 | 121.4° | 119.4° |
| C24 | C18 | C19 | 118.9° | 119.4° |
| C18 | C17 | C16 | 117.4° | 119.4° |
| C17 | C18 | C19 | 119.7° | 121.3° |
| C17 | C16 | N34 | 127.1° | 134.5° |
| C17 | C16 | C15 | 123.1° | 118.7° |
| C9 | N10 | C3 | 106.0° | 109.3° |
| N10 | C9 | N8 | 110.4° | 108.7° |
| N10 | C9 | H16 | 124.8° | 125.6° |
| N10 | C3 | C2 | 122.5° | 126.0° |
| N10 | C3 | C4 | 109.7° | 108.0° |
| C18 | C19 | C20 | 126.4° | 121.6° |
| C18 | C19 | H19 | 116.8° | 119.2° |
| C16 | N34 | N13 | 104.5° | 108.9° |
| N34 | C16 | C15 | 109.7° | 106.8° |
| N34 | N13 | C2 | 118.2° | 125.1° |
| N34 | N13 | C14 | 114.6° | 110.0° |
| C16 | C15 | C20 | 118.2° | 119.1° |
| C16 | C15 | C14 | 106.9° | 106.4° |
| C9 | N8 | C4 | 107.9° | 107.0° |
| C9 | N8 | C7 | 139.1° | 142.6° |
| N8 | C9 | H16 | 124.8° | 125.6° |
| C2 | N13 | C14 | 126.5° | 125.0° |
| N13 | C2 | C3 | 109.3° | 109.4° |
| N13 | C2 | C1 | 108.0° | 109.5° |
| N13 | C2 | H1 | 109.3° | 109.4° |
| N13 | C14 | C15 | 104.2° | 107.9° |
| N13 | C14 | H13 | 127.9° | 126.1° |
| C3 | C2 | C1 | 112.5° | 109.5° |
| C2 | C3 | C4 | 127.6° | 126.0° |
| C3 | C2 | H1 | 108.9° | 109.5° |
| C2 | C1 | N36 | 116.3° | 120.0° |
| C2 | C1 | O35 | 123.6° | 120.0° |
| C1 | C2 | H1 | 108.9° | 109.4° |
| C19 | C20 | C15 | 115.1° | 119.9° |
| C19 | C20 | C21 | 123.8° | 120.0° |
| C20 | C19 | H19 | 116.8° | 119.2° |
| C3 | C4 | N8 | 105.7° | 107.0° |
| C3 | C4 | C5 | 146.2° | 143.1° |
| C20 | C15 | C14 | 134.9° | 134.5° |
| C15 | C20 | C21 | 121.1° | 120.0° |
| C15 | C14 | H13 | 127.9° | 126.0° |
| C4 | N8 | C7 | 112.8° | 110.4° |
| N8 | C4 | C5 | 108.1° | 109.9° |
| N8 | C7 | C11 | 116.9° | 121.6° |
| N8 | C7 | C12 | 120.4° | 121.6° |
| N8 | C7 | C6 | 106.3° | 106.3° |
| C20 | C21 | F22 | 111.9° | 109.5° |
| C20 | C21 | F23 | 111.2° | 109.5° |
| C20 | C21 | H20 | 109.6° | 109.4° |
| C7 | C11 | C12 | 58.4° | 59.9° |
| C11 | C7 | C12 | 60.5° | 60.2° |
| C11 | C7 | C6 | 122.2° | 120.9° |
| C7 | C11 | H6 | 120.3° | 117.5° |
| C7 | C11 | H7 | 120.2° | 117.5° |
| C11 | C12 | C7 | 61.1° | 59.9° |
| C12 | C11 | H6 | 120.3° | 117.5° |
| C12 | C11 | H7 | 120.3° | 117.5° |
| C11 | C12 | H17 | 119.8° | 117.5° |
| C11 | C12 | H18 | 119.8° | 117.5° |
| C4 | C5 | C6 | 105.6° | 104.3° |
| C4 | C5 | H4 | 110.4° | 110.5° |
| C4 | C5 | H5 | 110.4° | 110.5° |
| C1 | N36 | C37 | 123.6° | 120.0° |
| N36 | C1 | O35 | 120.1° | 120.0° |
| C1 | N36 | H25 | 118.2° | 120.0° |
| N36 | C37 | N41 | 122.0° | 125.0° |
| N36 | C37 | S38 | 125.8° | 124.9° |
| C37 | N36 | H25 | 118.2° | 120.0° |
| F22 | C21 | F23 | 101.7° | 109.5° |
| F22 | C21 | H20 | 111.0° | 109.5° |
| C12 | C7 | C6 | 124.9° | 120.9° |
| C7 | C12 | H17 | 119.8° | 117.4° |
| C7 | C12 | H18 | 119.8° | 117.5° |
| C7 | C6 | C5 | 105.2° | 101.9° |
| C7 | C6 | H2 | 110.5° | 110.9° |
| C7 | C6 | H3 | 110.5° | 110.9° |
| F23 | C21 | H20 | 111.3° | 109.5° |
| C37 | N41 | C40 | 113.8° | 116.9° |
| N41 | C37 | S38 | 112.3° | 110.1° |
| N41 | C40 | C39 | 115.0° | 114.6° |
| N41 | C40 | H12 | 122.5° | 122.7° |
| C37 | S38 | C39 | 90.9° | 90.3° |
| C5 | C6 | H2 | 110.5° | 111.0° |
| C5 | C6 | H3 | 110.5° | 111.0° |
| C6 | C5 | H4 | 110.5° | 110.5° |
| C6 | C5 | H5 | 110.4° | 110.5° |
| C40 | C39 | S38 | 107.9° | 108.0° |
| C39 | C40 | H12 | 122.5° | 122.7° |
| C40 | C39 | H26 | 126.1° | 126.0° |
| S38 | C39 | H26 | 126.0° | 126.0° |
| H2 | C6 | H3 | 109.4° | 110.8° |
| H4 | C5 | H5 | 109.5° | 110.5° |
| H6 | C11 | H7 | 109.5° | 115.6° |
| H8 | C33 | H9 | 109.5° | 109.4° |
| H8 | C33 | H10 | 109.4° | 109.5° |
| H9 | C33 | H10 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 115.6° |
| H23 | C32 | H24 | 109.4° | 109.5° |
| H27 | C42 | H28 | 109.5° | 109.5° |
| H29 | C43 | H30 | 109.5° | 109.5° |
| H31 | C45 | H32 | 109.5° | 109.6° |
| H33 | C46 | H34 | 109.5° | 109.5° |
| H36 | C48 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O49 | C48 | C44 | C43 | 154.6° | 175.0° |
| O49 | C48 | C44 | H36 | 119.7° | 120.0° |
| O49 | C48 | C44 | H37 | 119.7° | 120.0° |
| O49 | C48 | C44 | C45 | 87.3° | 65.3° |
| O49 | C48 | C44 | H11 | 34.0° | 54.8° |
| O49 | C48 | H36 | H37 | 120.8° | 120.0° |
| C43 | C44 | C48 | C45 | 118.1° | 119.7° |
| C43 | C44 | C48 | H11 | 120.6° | 120.2° |
| C43 | C44 | C45 | H11 | 126.4° | 120.0° |
| C44 | C43 | C42 | H29 | 119.5° | 119.9° |
| C44 | C43 | C42 | H30 | 119.5° | 119.9° |
| C43 | C44 | C45 | C46 | 57.1° | 57.6° |
| C44 | C43 | C42 | N47 | 63.3° | 59.2° |
| C44 | C43 | C42 | H27 | 177.2° | 179.1° |
| C44 | C43 | C42 | H28 | 56.1° | 60.8° |
| C44 | C43 | H29 | H30 | 121.5° | 120.1° |
| C43 | C44 | C45 | H31 | 176.8° | 177.5° |
| C43 | C44 | C45 | H32 | 62.7° | 62.3° |
| C43 | C44 | C48 | H36 | 34.9° | 65.0° |
| C43 | C44 | C48 | H37 | 85.6° | 55.0° |
| C48 | C44 | C45 | H11 | 121.6° | 120.1° |
| C48 | C44 | C43 | C42 | 49.5° | 62.2° |
| C48 | C44 | C45 | C46 | 54.9° | 62.3° |
| C48 | C44 | C43 | H29 | 169.0° | 177.8° |
| C48 | C44 | C43 | H30 | 70.0° | 57.7° |
| C48 | C44 | C45 | H31 | 64.8° | 57.7° |
| C48 | C44 | C45 | H32 | 174.7° | 177.8° |
| C44 | C48 | H36 | H37 | 120.8° | 120.0° |
| C44 | C48 | O49 | H38 | 180.0° | 180.0° |
| C45 | C44 | C43 | C42 | 63.4° | 57.7° |
| C44 | C45 | C46 | H31 | 119.8° | 119.9° |
| C44 | C45 | C46 | H32 | 119.7° | 119.9° |
| C44 | C45 | C46 | N47 | 52.1° | 59.1° |
| C45 | C44 | C43 | H29 | 56.1° | 62.3° |
| C45 | C44 | C43 | H30 | 177.1° | 177.6° |
| C44 | C45 | H31 | H32 | 120.7° | 120.1° |
| C44 | C45 | C46 | H33 | 68.0° | 60.9° |
| C44 | C45 | C46 | H34 | 172.3° | 179.2° |
| C45 | C44 | C48 | H36 | 153.0° | 54.7° |
| C45 | C44 | C48 | H37 | 32.4° | 174.7° |
| C43 | C42 | N47 | H27 | 119.4° | 120.0° |
| C43 | C42 | N47 | H28 | 119.4° | 120.1° |
| C43 | C42 | N47 | C46 | 64.2° | 61.8° |
| C43 | C42 | N47 | C32 | 166.2° | 174.2° |
| C42 | C43 | C44 | H11 | 170.3° | 177.7° |
| C43 | C42 | H27 | H28 | 121.6° | 120.0° |
| C42 | C43 | H29 | H30 | 121.5° | 120.1° |
| C45 | C46 | N47 | C42 | 59.3° | 61.7° |
| C45 | C46 | N47 | H33 | 120.2° | 120.0° |
| C45 | C46 | N47 | H34 | 120.2° | 120.0° |
| C45 | C46 | N47 | C32 | 170.3° | 174.1° |
| C46 | C45 | C44 | H11 | 176.5° | 177.6° |
| C46 | C45 | H31 | H32 | 120.8° | 120.1° |
| C45 | C46 | H33 | H34 | 119.5° | 119.9° |
| C42 | N47 | C46 | C32 | 130.4° | 124.1° |
| C42 | N47 | C32 | C29 | 164.5° | 170.0° |
| C42 | N47 | C32 | H23 | 44.4° | 69.9° |
| C42 | N47 | C32 | H24 | 75.3° | 50.1° |
| N47 | C42 | H27 | H28 | 121.6° | 119.9° |
| N47 | C42 | C43 | H29 | 56.2° | 60.7° |
| N47 | C42 | C43 | H30 | 177.2° | 179.1° |
| C42 | N47 | C46 | H33 | 60.8° | 58.2° |
| C42 | N47 | C46 | H34 | 179.5° | 178.3° |
| C46 | N47 | C32 | C29 | 65.1° | 65.8° |
| C46 | N47 | C32 | H23 | 174.7° | 54.3° |
| C46 | N47 | C32 | H24 | 55.0° | 174.3° |
| C46 | N47 | C42 | H27 | 176.4° | 178.2° |
| C46 | N47 | C42 | H28 | 55.3° | 58.3° |
| N47 | C46 | C45 | H31 | 171.9° | 179.1° |
| N47 | C46 | C45 | H32 | 67.6° | 60.8° |
| N47 | C46 | H33 | H34 | 119.5° | 120.1° |
| N47 | C32 | C29 | H23 | 120.2° | 120.0° |
| N47 | C32 | C29 | H24 | 120.2° | 119.9° |
| N47 | C32 | C29 | C30 | 81.2° | 90.1° |
| N47 | C32 | C29 | C28 | 96.8° | 90.0° |
| N47 | C32 | H23 | H24 | 119.5° | 120.0° |
| C32 | N47 | C42 | H27 | 46.7° | 54.2° |
| C32 | N47 | C42 | H28 | 74.4° | 65.8° |
| C32 | N47 | C46 | H33 | 69.5° | 65.9° |
| C32 | N47 | C46 | H34 | 50.1° | 54.2° |
| C32 | C29 | C30 | C28 | 177.9° | 179.9° |
| C32 | C29 | C30 | C31 | 178.7° | 179.7° |
| C32 | C29 | C28 | C27 | 178.2° | 180.0° |
| C32 | C29 | C28 | H15 | 1.8° | 0.1° |
| C32 | C29 | C30 | H21 | 1.3° | 0.1° |
| C29 | C32 | H23 | H24 | 119.5° | 120.0° |
| C29 | C30 | C31 | H21 | 180.0° | 179.8° |
| C29 | C30 | C31 | C26 | 2.6° | 0.5° |
| C30 | C29 | C28 | C27 | 0.3° | 0.0° |
| C30 | C29 | C28 | H15 | 179.7° | 180.0° |
| C29 | C30 | C31 | H22 | 177.4° | 179.9° |
| C30 | C29 | C32 | H23 | 39.0° | 30.0° |
| C30 | C29 | C32 | H24 | 158.7° | 150.0° |
| C31 | C30 | C29 | C28 | 0.8° | 0.2° |
| C30 | C31 | C26 | H22 | 180.0° | 179.5° |
| C30 | C31 | C26 | C27 | 4.0° | 0.4° |
| C30 | C31 | C26 | C25 | 177.1° | 179.8° |
| C29 | C28 | C27 | H15 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 1.6° | 0.0° |
| C29 | C28 | C27 | H14 | 178.4° | 180.0° |
| C28 | C29 | C30 | H21 | 179.2° | 180.0° |
| C28 | C29 | C32 | H23 | 143.0° | 150.0° |
| C28 | C29 | C32 | H24 | 23.4° | 30.0° |
| C31 | C26 | C27 | C28 | 3.5° | 0.2° |
| C31 | C26 | C27 | C25 | 173.3° | 179.8° |
| C31 | C26 | C25 | C24 | 29.5° | 81.0° |
| C31 | C26 | C27 | H14 | 176.5° | 179.7° |
| C26 | C31 | C30 | H21 | 177.4° | 179.8° |
| C28 | C27 | C26 | H14 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 176.9° | 180.0° |
| C27 | C26 | C25 | C24 | 157.2° | 98.7° |
| C26 | C27 | C28 | H15 | 178.4° | 180.0° |
| C27 | C26 | C31 | H22 | 176.0° | 179.9° |
| C26 | C25 | C24 | C18 | 167.2° | 176.2° |
| C25 | C26 | C27 | H14 | 3.1° | 0.0° |
| C25 | C26 | C31 | H22 | 2.9° | 0.3° |
| C33 | C17 | C18 | C24 | 1.8° | 0.3° |
| C33 | C17 | C18 | C16 | 175.7° | 179.7° |
| C33 | C17 | C18 | C19 | 179.4° | 179.6° |
| C33 | C17 | C16 | N34 | 3.1° | 0.4° |
| C33 | C17 | C16 | C15 | 179.8° | 179.7° |
| C17 | C33 | H8 | H9 | 120.0° | 120.0° |
| C17 | C33 | H8 | H10 | 120.0° | 120.1° |
| C17 | C33 | H9 | H10 | 120.0° | 120.1° |
| C25 | C24 | C18 | C17 | 171.8° | 94.9° |
| C25 | C24 | C18 | C19 | 7.0° | 85.0° |
| C24 | C18 | C17 | C19 | 178.9° | 179.9° |
| C24 | C18 | C17 | C16 | 177.4° | 180.0° |
| C24 | C18 | C19 | C20 | 178.4° | 180.0° |
| C24 | C18 | C19 | H19 | 1.6° | 0.1° |
| C18 | C17 | C16 | N34 | 178.9° | 179.9° |
| C18 | C17 | C16 | C15 | 4.1° | 0.0° |
| C17 | C18 | C19 | C20 | 2.7° | 0.1° |
| C18 | C17 | C33 | H8 | 87.7° | 90.0° |
| C18 | C17 | C33 | H9 | 152.3° | 150.0° |
| C18 | C17 | C33 | H10 | 32.3° | 30.0° |
| C17 | C18 | C19 | H19 | 177.3° | 180.0° |
| C16 | C17 | C18 | C19 | 3.7° | 0.1° |
| C17 | C16 | N34 | C15 | 177.4° | 179.9° |
| C17 | C16 | N34 | N13 | 175.7° | 180.0° |
| C17 | C16 | C15 | C20 | 3.1° | 0.0° |
| C17 | C16 | C15 | C14 | 178.1° | 180.0° |
| C16 | C17 | C33 | H8 | 87.9° | 89.7° |
| C16 | C17 | C33 | H9 | 32.1° | 30.3° |
| C16 | C17 | C33 | H10 | 152.2° | 150.3° |
| N10 | C9 | N8 | H16 | 180.0° | 180.0° |
| C9 | N10 | C3 | C2 | 178.0° | 180.0° |
| C9 | N10 | C3 | C4 | 2.3° | 0.0° |
| N10 | C9 | N8 | C4 | 1.4° | 0.1° |
| N10 | C9 | N8 | C7 | 176.6° | 179.8° |
| C3 | N10 | C9 | N8 | 0.6° | 0.0° |
| N10 | C3 | C2 | N13 | 56.7° | 60.0° |
| N10 | C3 | C2 | C4 | 174.8° | 179.9° |
| N10 | C3 | C2 | C1 | 176.6° | 59.9° |
| N10 | C3 | C4 | N8 | 3.1° | 0.1° |
| N10 | C3 | C4 | C5 | 178.0° | 180.0° |
| N10 | C3 | C2 | H1 | 62.6° | 180.0° |
| C3 | N10 | C9 | H16 | 179.4° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 1.6° | 0.1° |
| C18 | C19 | C20 | C21 | 174.8° | 179.9° |
| C16 | N34 | N13 | C2 | 175.2° | 180.0° |
| C16 | N34 | N13 | C14 | 3.7° | 0.0° |
| N34 | C16 | C15 | C20 | 179.4° | 180.0° |
| N34 | C16 | C15 | C14 | 0.6° | 0.0° |
| N13 | N34 | C16 | C15 | 1.7° | 0.0° |
| N34 | N13 | C2 | C14 | 170.5° | 180.0° |
| N34 | N13 | C2 | C3 | 145.6° | 95.0° |
| N34 | N13 | C2 | C1 | 91.8° | 145.0° |
| N34 | N13 | C14 | C15 | 4.1° | 0.0° |
| N34 | N13 | C2 | H1 | 26.5° | 25.1° |
| N34 | N13 | C14 | H13 | 175.9° | 180.0° |
| C16 | C15 | C14 | N13 | 2.7° | 0.0° |
| C16 | C15 | C20 | C19 | 1.7° | 0.0° |
| C16 | C15 | C20 | C14 | 178.3° | 180.0° |
| C16 | C15 | C20 | C21 | 174.8° | 180.0° |
| C16 | C15 | C14 | H13 | 177.3° | 180.0° |
| C9 | N8 | C4 | C3 | 2.7° | 0.1° |
| C9 | N8 | C4 | C7 | 176.6° | 179.9° |
| C9 | N8 | C7 | C11 | 44.4° | 52.9° |
| C9 | N8 | C4 | C5 | 178.0° | 179.9° |
| C9 | N8 | C7 | C12 | 25.5° | 19.4° |
| C9 | N8 | C7 | C6 | 175.2° | 163.3° |
| N13 | C2 | C3 | C1 | 119.9° | 120.0° |
| N13 | C2 | C3 | H1 | 119.3° | 120.0° |
| N13 | C2 | C1 | H1 | 118.5° | 119.9° |
| N13 | C2 | C3 | C4 | 128.5° | 120.0° |
| C2 | N13 | C14 | C15 | 174.8° | 180.0° |
| N13 | C2 | C1 | N36 | 143.1° | 59.9° |
| N13 | C2 | C1 | O35 | 38.4° | 120.0° |
| C2 | N13 | C14 | H13 | 5.2° | 0.0° |
| C14 | N13 | C2 | C3 | 44.0° | 85.0° |
| C14 | N13 | C2 | C1 | 78.6° | 35.0° |
| N13 | C14 | C15 | C20 | 178.8° | 180.0° |
| N13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | N13 | C2 | H1 | 163.1° | 154.9° |
| C3 | C2 | C1 | H1 | 120.8° | 120.1° |
| C2 | C3 | C4 | N8 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 2.7° | 0.0° |
| C3 | C2 | C1 | N36 | 96.2° | 179.9° |
| C3 | C2 | C1 | O35 | 82.3° | 0.0° |
| C1 | C2 | C3 | C4 | 8.5° | 120.0° |
| C2 | C1 | N36 | O35 | 178.6° | 179.9° |
| C2 | C1 | N36 | C37 | 176.9° | 180.0° |
| C2 | C1 | N36 | H25 | 3.1° | 0.1° |
| C19 | C20 | C15 | C21 | 176.5° | 180.0° |
| C19 | C20 | C15 | C14 | 180.0° | 180.0° |
| C19 | C20 | C21 | F22 | 134.5° | 150.1° |
| C19 | C20 | C21 | F23 | 112.6° | 30.0° |
| C19 | C20 | C21 | H20 | 10.9° | 90.0° |
| C3 | C4 | N8 | C5 | 179.3° | 180.0° |
| C3 | C4 | N8 | C7 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 171.3° | 163.7° |
| C4 | C3 | C2 | H1 | 112.2° | 0.0° |
| C3 | C4 | C5 | H4 | 69.3° | 45.0° |
| C3 | C4 | C5 | H5 | 51.9° | 77.6° |
| C15 | C20 | C21 | F22 | 49.4° | 29.9° |
| C15 | C20 | C21 | F23 | 63.6° | 150.0° |
| C20 | C15 | C14 | H13 | 1.2° | 0.0° |
| C15 | C20 | C19 | H19 | 178.4° | 180.0° |
| C15 | C20 | C21 | H20 | 172.9° | 90.0° |
| C14 | C15 | C20 | C21 | 3.5° | 0.0° |
| C4 | N8 | C7 | C11 | 130.7° | 127.1° |
| C4 | N8 | C7 | C12 | 159.4° | 160.7° |
| C4 | N8 | C7 | C6 | 9.7° | 16.8° |
| N8 | C4 | C5 | C6 | 7.5° | 16.4° |
| N8 | C4 | C5 | H4 | 111.9° | 135.1° |
| N8 | C4 | C5 | H5 | 126.9° | 102.4° |
| C4 | N8 | C9 | H16 | 178.6° | 179.9° |
| N8 | C7 | C11 | C12 | 111.5° | 111.0° |
| N8 | C7 | C11 | C6 | 133.7° | 138.7° |
| C7 | N8 | C4 | C5 | 1.3° | 0.1° |
| N8 | C7 | C12 | C6 | 143.8° | 138.8° |
| N8 | C7 | C6 | C5 | 13.7° | 25.5° |
| N8 | C7 | C6 | H2 | 105.6° | 143.6° |
| N8 | C7 | C6 | H3 | 133.1° | 92.7° |
| N8 | C7 | C11 | H6 | 2.4° | 3.4° |
| N8 | C7 | C11 | H7 | 139.5° | 141.6° |
| C7 | N8 | C9 | H16 | 3.4° | 0.2° |
| N8 | C7 | C12 | H17 | 4.1° | 3.4° |
| N8 | C7 | C12 | H18 | 144.6° | 141.6° |
| C20 | C21 | F22 | F23 | 118.8° | 120.0° |
| C20 | C21 | F22 | H20 | 122.8° | 119.9° |
| C20 | C21 | F23 | H20 | 122.5° | 120.0° |
| C21 | C20 | C19 | H19 | 5.2° | 0.1° |
| C7 | C11 | C12 | H6 | 109.0° | 107.4° |
| C7 | C11 | C12 | H7 | 109.0° | 107.5° |
| C11 | C7 | C12 | C6 | 110.5° | 110.3° |
| C11 | C7 | C6 | C5 | 124.0° | 118.7° |
| C11 | C7 | C6 | H2 | 116.6° | 0.5° |
| C11 | C7 | C6 | H3 | 4.7° | 123.1° |
| C7 | C11 | H6 | H7 | 145.6° | 145.7° |
| C7 | C11 | C12 | H17 | 109.8° | 107.4° |
| C7 | C11 | C12 | H18 | 109.8° | 107.5° |
| C12 | C11 | H6 | H7 | 145.6° | 145.8° |
| C11 | C12 | H17 | H18 | 144.1° | 145.8° |
| C4 | C5 | C6 | C7 | 12.9° | 24.8° |
| C4 | C5 | C6 | H4 | 119.4° | 118.7° |
| C4 | C5 | C6 | H5 | 119.4° | 118.7° |
| C4 | C5 | C6 | H2 | 106.5° | 143.0° |
| C4 | C5 | C6 | H3 | 132.2° | 93.3° |
| C4 | C5 | H4 | H5 | 121.8° | 122.6° |
| C1 | N36 | C37 | H25 | 180.0° | 179.9° |
| C1 | N36 | C37 | N41 | 177.3° | 0.4° |
| C1 | N36 | C37 | S38 | 3.6° | 180.0° |
| N36 | C1 | C2 | H1 | 24.6° | 60.0° |
| C37 | N36 | C1 | O35 | 1.6° | 0.1° |
| N36 | C37 | N41 | S38 | 179.2° | 179.7° |
| N36 | C37 | N41 | C40 | 180.0° | 179.8° |
| N36 | C37 | S38 | C39 | 178.6° | 180.0° |
| O35 | C1 | C2 | H1 | 156.9° | 120.1° |
| O35 | C1 | N36 | H25 | 178.4° | 180.0° |
| F22 | C21 | F23 | H20 | 118.2° | 120.0° |
| C12 | C7 | C6 | C5 | 161.7° | 169.7° |
| C12 | C7 | C6 | H2 | 42.3° | 72.1° |
| C12 | C7 | C6 | H3 | 79.0° | 51.6° |
| C7 | C12 | H17 | H18 | 144.2° | 145.7° |
| C7 | C6 | C5 | H2 | 119.4° | 118.2° |
| C7 | C6 | C5 | H3 | 119.3° | 118.2° |
| C7 | C6 | H2 | H3 | 122.0° | 123.7° |
| C7 | C6 | C5 | H4 | 106.5° | 143.5° |
| C7 | C6 | C5 | H5 | 132.3° | 93.9° |
| C6 | C7 | C11 | H6 | 136.1° | 142.1° |
| C6 | C7 | C11 | H7 | 5.8° | 2.9° |
| C6 | C7 | C12 | H17 | 139.7° | 142.3° |
| C6 | C7 | C12 | H18 | 0.8° | 2.8° |
| C37 | N41 | C40 | C39 | 2.4° | 0.5° |
| N41 | C37 | S38 | C39 | 0.6° | 0.3° |
| C37 | N41 | C40 | H12 | 177.6° | 179.7° |
| N41 | C37 | N36 | H25 | 2.7° | 179.7° |
| C40 | N41 | C37 | S38 | 0.8° | 0.5° |
| N41 | C40 | C39 | H12 | 180.0° | 179.8° |
| N41 | C40 | C39 | S38 | 2.7° | 0.2° |
| N41 | C40 | C39 | H26 | 177.3° | 180.0° |
| C37 | S38 | C39 | C40 | 1.8° | 0.0° |
| S38 | C37 | N36 | H25 | 176.4° | 0.1° |
| C37 | S38 | C39 | H26 | 178.2° | 179.7° |
| C5 | C6 | H2 | H3 | 121.9° | 123.8° |
| C6 | C5 | H4 | H5 | 121.8° | 122.5° |
| C40 | C39 | S38 | H26 | 180.0° | 179.8° |
| S38 | C39 | C40 | H12 | 177.3° | 180.0° |
| H2 | C6 | C5 | H4 | 134.1° | 98.3° |
| H2 | C6 | C5 | H5 | 12.9° | 24.2° |
| H3 | C6 | C5 | H4 | 12.8° | 25.4° |
| H3 | C6 | C5 | H5 | 108.4° | 147.9° |
| H6 | C11 | C12 | H17 | 0.8° | 0.0° |
| H6 | C11 | C12 | H18 | 141.2° | 145.2° |
| H7 | C11 | C12 | H17 | 141.2° | 145.2° |
| H7 | C11 | C12 | H18 | 0.8° | 0.0° |
| H8 | C33 | H9 | H10 | 120.0° | 119.9° |
| H11 | C44 | C43 | H29 | 70.2° | 57.7° |
| H11 | C44 | C43 | H30 | 50.8° | 62.4° |
| H11 | C44 | C45 | H31 | 56.8° | 62.4° |
| H11 | C44 | C45 | H32 | 63.7° | 57.7° |
| H11 | C44 | C48 | H36 | 85.7° | 174.9° |
| H11 | C44 | C48 | H37 | 153.7° | 65.1° |
| H12 | C40 | C39 | H26 | 2.7° | 0.2° |
| H14 | C27 | C28 | H15 | 1.6° | 0.1° |
| H21 | C30 | C31 | H22 | 2.6° | 0.3° |
| H27 | C42 | C43 | H29 | 63.3° | 59.2° |
| H27 | C42 | C43 | H30 | 57.8° | 60.9° |
| H28 | C42 | C43 | H29 | 175.6° | 179.2° |
| H28 | C42 | C43 | H30 | 63.3° | 59.1° |
| H31 | C45 | C46 | H33 | 51.7° | 59.1° |
| H31 | C45 | C46 | H34 | 67.9° | 60.9° |
| H32 | C45 | C46 | H33 | 172.2° | 179.2° |
| H32 | C45 | C46 | H34 | 52.6° | 59.2° |
| H36 | C48 | O49 | H38 | 60.3° | 60.0° |
| H37 | C48 | O49 | H38 | 60.3° | 60.0° |
