98O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N29 | C28 | sing | 1.49Å | 1.47Å | |
| N29 | C30 | sing | 1.49Å | 1.47Å | |
| C28 | C26 | sing | 1.51Å | 1.50Å | |
| C28 | C32 | sing | 1.54Å | 1.52Å | |
| C30 | C31 | sing | 1.54Å | 1.52Å | |
| O27 | C26 | doub | 1.21Å | 1.22Å | |
| C26 | N1 | sing | 1.35Å | 1.33Å | |
| C32 | C31 | sing | 1.54Å | 1.52Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C31 | F33 | sing | 1.40Å | 1.37Å | |
| C2 | C6 | sing | 1.55Å | 1.52Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C6 | N5 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| N5 | C4 | sing | 1.47Å | 1.46Å | |
| N5 | C17 | sing | 1.35Å | 1.33Å | |
| C4 | C7 | sing | 1.53Å | 1.53Å | |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| C7 | N8 | sing | 1.47Å | 1.45Å | |
| C17 | C19 | sing | 1.51Å | 1.50Å | |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| N8 | C9 | sing | 1.35Å | 1.33Å | |
| C9 | C11 | sing | 1.48Å | 1.50Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.48Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C16 | CL25 | sing | 1.74Å | 1.80Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C34 | sing | 1.43Å | 1.29Å | |
| C34 | C35 | trip | 1.17Å | 1.19Å | |
| C35 | C36 | sing | 1.43Å | 1.29Å | |
| C37 | C36 | doub | 1.40Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C41 | sing | 1.40Å | 1.39Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C48 | N43 | sing | 1.47Å | 1.47Å | |
| C47 | O46 | sing | 1.43Å | 1.43Å | |
| C39 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C42 | sing | 1.51Å | 1.51Å | |
| O46 | C45 | sing | 1.43Å | 1.43Å | |
| C42 | N43 | sing | 1.47Å | 1.47Å | |
| N43 | C44 | sing | 1.47Å | 1.47Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| N29 | H20 | sing | 1.01Å | 1.00Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C37 | H27 | sing | 1.08Å | 1.08Å | |
| C38 | H28 | sing | 1.08Å | 1.08Å | |
| C40 | H29 | sing | 1.08Å | 1.08Å | |
| C41 | H30 | sing | 1.08Å | 1.08Å | |
| C42 | H31 | sing | 1.09Å | 1.10Å | |
| C42 | H32 | sing | 1.09Å | 1.10Å | |
| C44 | H34 | sing | 1.09Å | 1.10Å | |
| C44 | H35 | sing | 1.09Å | 1.10Å | |
| C45 | H36 | sing | 1.09Å | 1.10Å | |
| C45 | H37 | sing | 1.09Å | 1.10Å | |
| C47 | H38 | sing | 1.09Å | 1.10Å | |
| C47 | H39 | sing | 1.09Å | 1.10Å | |
| C48 | H40 | sing | 1.09Å | 1.10Å | |
| C48 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | N29 | C30 | 107.9° | 104.2° |
| N29 | C28 | C26 | 109.5° | 110.4° |
| N29 | C28 | C32 | 106.2° | 104.6° |
| N29 | C28 | H19 | 110.8° | 110.5° |
| C28 | N29 | H20 | 109.9° | 111.0° |
| N29 | C30 | C31 | 107.7° | 104.6° |
| C30 | N29 | H20 | 109.9° | 111.0° |
| N29 | C30 | H22 | 109.9° | 110.4° |
| N29 | C30 | H23 | 109.9° | 110.4° |
| C26 | C28 | C32 | 109.6° | 110.4° |
| C28 | C26 | O27 | 120.0° | 120.0° |
| C28 | C26 | N1 | 116.5° | 120.0° |
| C26 | C28 | H19 | 110.5° | 110.4° |
| C28 | C32 | C31 | 104.5° | 105.1° |
| C32 | C28 | H19 | 110.2° | 110.4° |
| C28 | C32 | H25 | 110.7° | 110.4° |
| C28 | C32 | H26 | 110.7° | 110.4° |
| C30 | C31 | C32 | 105.7° | 105.0° |
| C30 | C31 | F33 | 110.1° | 110.3° |
| C31 | C30 | H22 | 109.9° | 110.4° |
| C31 | C30 | H23 | 109.9° | 110.4° |
| C30 | C31 | H24 | 109.9° | 110.3° |
| O27 | C26 | N1 | 123.5° | 120.0° |
| C26 | N1 | C2 | 122.2° | 119.9° |
| C26 | N1 | H4 | 118.9° | 120.0° |
| C32 | C31 | F33 | 108.8° | 110.3° |
| C32 | C31 | H24 | 109.9° | 110.5° |
| C31 | C32 | H25 | 110.7° | 110.3° |
| C31 | C32 | H26 | 110.7° | 110.2° |
| N1 | C2 | C6 | 110.2° | 111.0° |
| N1 | C2 | C3 | 111.1° | 111.1° |
| C2 | N1 | H4 | 118.9° | 120.0° |
| N1 | C2 | H5 | 110.4° | 110.9° |
| F33 | C31 | H24 | 112.2° | 110.4° |
| C6 | C2 | C3 | 106.1° | 101.6° |
| C2 | C6 | N5 | 105.5° | 104.8° |
| C2 | C6 | H2 | 110.4° | 110.5° |
| C2 | C6 | H3 | 110.5° | 110.4° |
| C6 | C2 | H5 | 109.4° | 111.0° |
| C2 | C3 | C4 | 105.8° | 103.0° |
| C3 | C2 | H5 | 109.4° | 111.0° |
| C2 | C3 | H6 | 110.4° | 110.7° |
| C2 | C3 | H7 | 110.4° | 110.7° |
| C6 | N5 | C4 | 112.2° | 108.7° |
| C6 | N5 | C17 | 125.6° | 125.7° |
| N5 | C6 | H2 | 110.5° | 110.4° |
| N5 | C6 | H3 | 110.4° | 110.4° |
| C3 | C4 | N5 | 103.9° | 107.4° |
| C3 | C4 | C7 | 109.8° | 109.9° |
| C3 | C4 | H1 | 110.6° | 109.9° |
| C4 | C3 | H6 | 110.4° | 110.7° |
| C4 | C3 | H7 | 110.4° | 110.7° |
| C4 | N5 | C17 | 122.2° | 125.6° |
| N5 | C4 | C7 | 110.4° | 109.8° |
| N5 | C4 | H1 | 111.5° | 109.9° |
| N5 | C17 | O18 | 122.1° | 120.0° |
| N5 | C17 | C19 | 117.8° | 120.0° |
| C4 | C7 | N8 | 108.5° | 109.4° |
| C7 | C4 | H1 | 110.5° | 109.9° |
| C4 | C7 | H8 | 109.7° | 109.4° |
| C4 | C7 | H9 | 109.7° | 109.5° |
| O18 | C17 | C19 | 120.2° | 120.0° |
| C7 | N8 | C9 | 123.6° | 120.0° |
| N8 | C7 | H8 | 109.7° | 109.5° |
| N8 | C7 | H9 | 109.7° | 109.5° |
| C7 | N8 | H10 | 118.2° | 120.0° |
| C17 | C19 | C20 | 116.1° | 117.5° |
| C17 | C19 | C21 | 115.9° | 117.5° |
| C17 | C19 | H14 | 117.7° | 115.6° |
| O10 | C9 | N8 | 121.9° | 120.0° |
| O10 | C9 | C11 | 120.0° | 120.0° |
| N8 | C9 | C11 | 118.1° | 120.0° |
| C9 | N8 | H10 | 118.2° | 120.0° |
| C9 | C11 | C12 | 122.2° | 120.0° |
| C9 | C11 | C16 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.2° |
| C12 | C11 | C16 | 118.2° | 120.0° |
| C11 | C12 | H11 | 119.9° | 119.9° |
| C12 | C13 | C14 | 121.6° | 120.1° |
| C13 | C12 | H11 | 120.0° | 119.9° |
| C12 | C13 | H12 | 119.2° | 119.9° |
| C11 | C16 | CL25 | 119.5° | 120.1° |
| C11 | C16 | C15 | 119.5° | 119.8° |
| C20 | C19 | C21 | 60.0° | 60.0° |
| C19 | C20 | C21 | 59.9° | 60.0° |
| C20 | C19 | H14 | 117.2° | 117.5° |
| C19 | C20 | H15 | 120.0° | 117.5° |
| C19 | C20 | H16 | 120.0° | 117.4° |
| C19 | C21 | C20 | 60.1° | 60.0° |
| C21 | C19 | H14 | 117.2° | 117.5° |
| C19 | C21 | H17 | 120.0° | 117.4° |
| C19 | C21 | H18 | 120.0° | 117.5° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | C34 | 121.0° | 120.0° |
| C14 | C13 | H12 | 119.2° | 119.9° |
| C21 | C20 | H15 | 120.0° | 117.5° |
| C21 | C20 | H16 | 120.0° | 117.5° |
| C20 | C21 | H17 | 120.0° | 117.5° |
| C20 | C21 | H18 | 120.0° | 117.5° |
| CL25 | C16 | C15 | 121.0° | 120.1° |
| C16 | C15 | C14 | 120.3° | 119.9° |
| C16 | C15 | H13 | 119.8° | 120.0° |
| C15 | C14 | C34 | 118.7° | 120.0° |
| C14 | C15 | H13 | 119.9° | 120.1° |
| C14 | C34 | C35 | 172.1° | 179.9° |
| C34 | C35 | C36 | 171.8° | 179.9° |
| C35 | C36 | C37 | 118.5° | 120.1° |
| C35 | C36 | C41 | 122.2° | 120.2° |
| C36 | C37 | C38 | 120.4° | 119.8° |
| C37 | C36 | C41 | 119.3° | 119.7° |
| C36 | C37 | H27 | 119.8° | 120.1° |
| C37 | C38 | C39 | 120.4° | 120.2° |
| C38 | C37 | H27 | 119.8° | 120.1° |
| C37 | C38 | H28 | 119.8° | 119.9° |
| C36 | C41 | C40 | 120.3° | 119.8° |
| C36 | C41 | H30 | 119.8° | 120.1° |
| C38 | C39 | C40 | 119.4° | 120.3° |
| C38 | C39 | C42 | 118.4° | 119.8° |
| C39 | C38 | H28 | 119.8° | 119.9° |
| C41 | C40 | C39 | 120.1° | 120.2° |
| C41 | C40 | H29 | 119.9° | 119.9° |
| C40 | C41 | H30 | 119.8° | 120.1° |
| C47 | C48 | N43 | 110.3° | 109.3° |
| C48 | C47 | O46 | 109.7° | 109.3° |
| C48 | C47 | H38 | 109.4° | 109.5° |
| C48 | C47 | H39 | 109.4° | 109.6° |
| C47 | C48 | H40 | 109.3° | 109.5° |
| C47 | C48 | H41 | 109.2° | 109.5° |
| C48 | N43 | C42 | 110.7° | 111.0° |
| C48 | N43 | C44 | 109.6° | 110.8° |
| N43 | C48 | H40 | 109.3° | 109.5° |
| N43 | C48 | H41 | 109.3° | 109.5° |
| C47 | O46 | C45 | 111.3° | 113.7° |
| O46 | C47 | H38 | 109.4° | 109.5° |
| O46 | C47 | H39 | 109.4° | 109.5° |
| C40 | C39 | C42 | 122.3° | 119.9° |
| C39 | C40 | H29 | 119.9° | 119.9° |
| C39 | C42 | N43 | 115.0° | 109.5° |
| C39 | C42 | H31 | 108.1° | 109.4° |
| C39 | C42 | H32 | 108.1° | 109.5° |
| O46 | C45 | C44 | 109.8° | 109.3° |
| O46 | C45 | H36 | 109.4° | 109.5° |
| O46 | C45 | H37 | 109.4° | 109.5° |
| C42 | N43 | C44 | 107.1° | 111.0° |
| N43 | C42 | H31 | 108.0° | 109.5° |
| N43 | C42 | H32 | 108.1° | 109.4° |
| N43 | C44 | C45 | 111.3° | 109.2° |
| N43 | C44 | H34 | 109.0° | 109.5° |
| N43 | C44 | H35 | 109.0° | 109.6° |
| C45 | C44 | H34 | 109.0° | 109.5° |
| C45 | C44 | H35 | 109.0° | 109.5° |
| C44 | C45 | H36 | 109.4° | 109.5° |
| C44 | C45 | H37 | 109.4° | 109.5° |
| H2 | C6 | H3 | 109.5° | 110.3° |
| H6 | C3 | H7 | 109.5° | 110.8° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 115.6° |
| H17 | C21 | H18 | 109.5° | 115.6° |
| H22 | C30 | H23 | 109.5° | 110.5° |
| H25 | C32 | H26 | 109.5° | 110.4° |
| H31 | C42 | H32 | 109.5° | 109.5° |
| H34 | C44 | H35 | 109.5° | 109.6° |
| H36 | C45 | H37 | 109.5° | 109.5° |
| H38 | C47 | H39 | 109.5° | 109.5° |
| H40 | C48 | H41 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | N29 | C30 | H20 | 119.8° | 119.5° |
| N29 | C28 | C26 | C32 | 116.1° | 115.2° |
| N29 | C28 | C26 | H19 | 122.3° | 122.5° |
| N29 | C28 | C32 | H19 | 120.0° | 118.9° |
| C28 | N29 | C30 | C31 | 9.5° | 39.5° |
| N29 | C28 | C26 | O27 | 3.8° | 15.2° |
| N29 | C28 | C26 | N1 | 176.4° | 164.8° |
| N29 | C28 | C32 | C31 | 29.0° | 23.8° |
| C28 | N29 | C30 | H22 | 129.2° | 79.3° |
| C28 | N29 | C30 | H23 | 110.2° | 158.3° |
| N29 | C28 | C32 | H25 | 148.2° | 95.1° |
| N29 | C28 | C32 | H26 | 90.2° | 142.7° |
| C30 | N29 | C28 | C26 | 94.2° | 158.3° |
| C30 | N29 | C28 | C32 | 24.1° | 39.5° |
| N29 | C30 | C31 | H22 | 119.7° | 118.7° |
| N29 | C30 | C31 | H23 | 119.7° | 118.8° |
| N29 | C30 | C31 | C32 | 8.7° | 23.8° |
| N29 | C30 | C31 | F33 | 108.6° | 95.0° |
| C30 | N29 | C28 | H19 | 143.7° | 79.3° |
| N29 | C30 | H22 | H23 | 120.8° | 122.4° |
| N29 | C30 | C31 | H24 | 127.3° | 142.9° |
| C26 | C28 | C32 | H19 | 121.8° | 122.3° |
| C28 | C26 | O27 | N1 | 179.8° | 180.0° |
| C26 | C28 | C32 | C31 | 89.2° | 142.6° |
| C28 | C26 | N1 | C2 | 178.9° | 180.0° |
| C28 | C26 | N1 | H4 | 1.1° | 0.0° |
| C26 | C28 | N29 | H20 | 146.0° | 82.2° |
| C26 | C28 | C32 | H25 | 30.0° | 23.7° |
| C26 | C28 | C32 | H26 | 151.6° | 98.5° |
| C28 | C32 | C31 | C30 | 22.9° | 0.0° |
| C32 | C28 | C26 | O27 | 119.9° | 100.0° |
| C32 | C28 | C26 | N1 | 60.3° | 80.0° |
| C28 | C32 | C31 | H25 | 119.2° | 119.0° |
| C28 | C32 | C31 | H26 | 119.2° | 118.9° |
| C28 | C32 | C31 | F33 | 95.4° | 118.8° |
| C32 | C28 | N29 | H20 | 95.7° | 159.0° |
| C28 | C32 | C31 | H24 | 141.3° | 118.9° |
| C28 | C32 | H25 | H26 | 122.3° | 122.3° |
| C30 | C31 | C32 | F33 | 118.3° | 118.9° |
| C30 | C31 | C32 | H24 | 118.5° | 118.9° |
| C30 | C31 | F33 | H24 | 122.7° | 122.1° |
| C31 | C30 | N29 | H20 | 110.3° | 159.0° |
| C31 | C30 | H22 | H23 | 120.8° | 122.5° |
| C30 | C31 | C32 | H25 | 142.0° | 119.0° |
| C30 | C31 | C32 | H26 | 96.4° | 118.9° |
| O27 | C26 | N1 | C2 | 1.0° | 0.0° |
| O27 | C26 | N1 | H4 | 179.0° | 179.9° |
| O27 | C26 | C28 | H19 | 118.5° | 137.7° |
| C26 | N1 | C2 | H4 | 180.0° | 180.0° |
| C26 | N1 | C2 | C6 | 172.6° | 86.4° |
| C26 | N1 | C2 | C3 | 70.1° | 161.3° |
| C26 | N1 | C2 | H5 | 51.6° | 37.4° |
| N1 | C26 | C28 | H19 | 61.3° | 42.3° |
| C32 | C31 | F33 | H24 | 121.9° | 122.3° |
| C31 | C32 | C28 | H19 | 149.1° | 95.0° |
| C32 | C31 | C30 | H22 | 111.0° | 94.9° |
| C32 | C31 | C30 | H23 | 128.4° | 142.6° |
| C31 | C32 | H25 | H26 | 122.3° | 122.1° |
| N1 | C2 | C6 | C3 | 120.4° | 118.1° |
| N1 | C2 | C6 | H5 | 121.6° | 123.8° |
| N1 | C2 | C3 | H5 | 122.2° | 123.9° |
| N1 | C2 | C6 | N5 | 111.0° | 155.1° |
| N1 | C2 | C3 | C4 | 97.9° | 153.5° |
| N1 | C2 | C6 | H2 | 129.7° | 86.0° |
| N1 | C2 | C6 | H3 | 8.4° | 36.2° |
| N1 | C2 | C3 | H6 | 21.5° | 88.2° |
| N1 | C2 | C3 | H7 | 142.6° | 35.1° |
| F33 | C31 | C30 | H22 | 131.6° | 146.2° |
| F33 | C31 | C30 | H23 | 11.1° | 23.8° |
| F33 | C31 | C32 | H25 | 23.8° | 0.1° |
| F33 | C31 | C32 | H26 | 145.4° | 122.2° |
| C6 | C2 | C3 | H5 | 118.0° | 118.0° |
| C2 | C6 | N5 | H2 | 119.3° | 118.9° |
| C2 | C6 | N5 | H3 | 119.4° | 118.9° |
| C6 | C2 | C3 | C4 | 21.9° | 35.4° |
| C2 | C6 | N5 | C4 | 7.2° | 24.1° |
| C2 | C6 | N5 | C17 | 171.8° | 155.9° |
| C2 | C6 | H2 | H3 | 121.8° | 122.3° |
| C6 | C2 | N1 | H4 | 7.4° | 93.6° |
| C6 | C2 | C3 | H6 | 141.3° | 153.7° |
| C6 | C2 | C3 | H7 | 97.6° | 83.0° |
| C3 | C2 | C6 | N5 | 9.5° | 36.9° |
| C2 | C3 | C4 | H6 | 119.4° | 118.4° |
| C2 | C3 | C4 | H7 | 119.4° | 118.4° |
| C2 | C3 | C4 | N5 | 25.6° | 22.1° |
| C2 | C3 | C4 | C7 | 92.4° | 141.6° |
| C2 | C3 | C4 | H1 | 145.4° | 97.3° |
| C3 | C2 | C6 | H2 | 109.9° | 155.8° |
| C3 | C2 | C6 | H3 | 128.8° | 82.0° |
| C3 | C2 | N1 | H4 | 109.9° | 18.6° |
| C2 | C3 | H6 | H7 | 121.7° | 123.2° |
| C6 | N5 | C4 | C3 | 20.7° | 1.1° |
| C6 | N5 | C4 | C17 | 179.0° | 180.0° |
| C6 | N5 | C4 | C7 | 96.9° | 118.4° |
| C6 | N5 | C17 | O18 | 14.2° | 175.0° |
| C6 | N5 | C17 | C19 | 165.9° | 5.0° |
| C6 | N5 | C4 | H1 | 139.9° | 120.6° |
| N5 | C6 | H2 | H3 | 121.8° | 122.2° |
| N5 | C6 | C2 | H5 | 127.4° | 81.1° |
| C3 | C4 | N5 | C7 | 117.6° | 119.5° |
| C3 | C4 | N5 | H1 | 119.1° | 119.5° |
| C3 | C4 | N5 | C17 | 158.3° | 178.9° |
| C3 | C4 | C7 | H1 | 122.2° | 121.1° |
| C3 | C4 | C7 | N8 | 81.2° | 64.8° |
| C4 | C3 | C2 | H5 | 139.8° | 82.6° |
| C4 | C3 | H6 | H7 | 121.7° | 123.2° |
| C3 | C4 | C7 | H8 | 159.0° | 175.2° |
| C3 | C4 | C7 | H9 | 38.7° | 55.2° |
| N5 | C4 | C7 | H1 | 123.8° | 121.0° |
| C4 | N5 | C17 | O18 | 164.7° | 5.0° |
| N5 | C4 | C7 | N8 | 164.8° | 177.3° |
| C4 | N5 | C17 | C19 | 15.1° | 175.0° |
| C4 | N5 | C6 | H2 | 126.6° | 143.0° |
| C4 | N5 | C6 | H3 | 112.1° | 94.8° |
| N5 | C4 | C3 | H6 | 145.1° | 140.5° |
| N5 | C4 | C3 | H7 | 93.8° | 96.3° |
| N5 | C4 | C7 | H8 | 45.0° | 57.3° |
| N5 | C4 | C7 | H9 | 75.3° | 62.7° |
| C17 | N5 | C4 | C7 | 84.1° | 61.7° |
| N5 | C17 | O18 | C19 | 179.8° | 180.0° |
| N5 | C17 | C19 | C20 | 134.3° | 180.0° |
| N5 | C17 | C19 | C21 | 158.1° | 111.4° |
| C17 | N5 | C4 | H1 | 39.2° | 59.3° |
| C17 | N5 | C6 | H2 | 52.4° | 37.0° |
| C17 | N5 | C6 | H3 | 68.9° | 85.2° |
| N5 | C17 | C19 | H14 | 12.1° | 34.3° |
| C4 | C7 | N8 | H8 | 119.8° | 120.0° |
| C4 | C7 | N8 | H9 | 119.8° | 120.0° |
| C4 | C7 | N8 | C9 | 167.0° | 175.0° |
| C7 | C4 | C3 | H6 | 27.0° | 100.1° |
| C7 | C4 | C3 | H7 | 148.1° | 23.2° |
| C4 | C7 | H8 | H9 | 120.4° | 120.0° |
| C4 | C7 | N8 | H10 | 13.0° | 5.0° |
| O18 | C17 | C19 | C20 | 45.9° | 0.0° |
| O18 | C17 | C19 | C21 | 21.7° | 68.6° |
| O18 | C17 | C19 | H14 | 167.8° | 145.7° |
| C7 | N8 | C9 | O10 | 0.3° | 0.0° |
| C7 | N8 | C9 | H10 | 180.0° | 180.0° |
| C7 | N8 | C9 | C11 | 178.7° | 180.0° |
| N8 | C7 | C4 | H1 | 41.0° | 56.3° |
| N8 | C7 | H8 | H9 | 120.5° | 120.0° |
| C17 | C19 | C20 | C21 | 106.2° | 107.4° |
| C17 | C19 | C20 | H14 | 146.5° | 145.1° |
| C17 | C19 | C21 | H14 | 146.2° | 145.0° |
| C17 | C19 | C20 | H15 | 3.3° | 0.0° |
| C17 | C19 | C20 | H16 | 144.4° | 145.1° |
| C17 | C19 | C21 | H17 | 144.0° | 145.0° |
| C17 | C19 | C21 | H18 | 3.0° | 0.0° |
| O10 | C9 | N8 | C11 | 178.9° | 180.0° |
| O10 | C9 | C11 | C12 | 137.3° | 179.8° |
| O10 | C9 | C11 | C16 | 43.2° | 0.0° |
| O10 | C9 | N8 | H10 | 179.8° | 180.0° |
| N8 | C9 | C11 | C12 | 43.7° | 0.3° |
| N8 | C9 | C11 | C16 | 135.8° | 180.0° |
| C9 | N8 | C7 | H8 | 73.2° | 65.1° |
| C9 | N8 | C7 | H9 | 47.2° | 54.9° |
| C9 | C11 | C12 | C16 | 179.5° | 179.7° |
| C9 | C11 | C12 | C13 | 179.6° | 180.0° |
| C9 | C11 | C16 | CL25 | 0.5° | 0.0° |
| C9 | C11 | C16 | C15 | 179.6° | 179.8° |
| C11 | C9 | N8 | H10 | 1.3° | 0.0° |
| C9 | C11 | C12 | H11 | 0.4° | 0.1° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C16 | CL25 | 180.0° | 179.7° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C11 | C12 | C13 | H12 | 179.8° | 180.0° |
| C13 | C12 | C11 | C16 | 0.0° | 0.2° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | C34 | 179.5° | 180.0° |
| C11 | C16 | CL25 | C15 | 179.9° | 179.8° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C16 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C16 | C15 | H13 | 179.9° | 179.7° |
| C20 | C19 | C21 | H14 | 107.3° | 107.5° |
| C19 | C20 | C21 | H15 | 109.5° | 107.5° |
| C19 | C20 | C21 | H16 | 109.5° | 107.4° |
| C19 | C20 | H15 | H16 | 144.8° | 145.7° |
| C20 | C19 | C21 | H17 | 109.5° | 107.5° |
| C20 | C19 | C21 | H18 | 109.5° | 107.5° |
| C19 | C21 | H17 | H18 | 144.7° | 145.6° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C13 | C14 | C15 | C34 | 179.1° | 180.0° |
| C13 | C14 | C34 | C35 | 91.7° | 4.1° |
| C14 | C13 | C12 | H11 | 179.8° | 180.0° |
| C13 | C14 | C15 | H13 | 179.6° | 180.0° |
| C21 | C20 | H15 | H16 | 144.7° | 145.7° |
| C20 | C21 | H17 | H18 | 144.7° | 145.8° |
| CL25 | C16 | C15 | C14 | 179.8° | 179.8° |
| CL25 | C16 | C15 | H13 | 0.2° | 0.1° |
| C16 | C15 | C14 | H13 | 180.0° | 179.8° |
| C16 | C15 | C14 | C34 | 179.5° | 179.8° |
| C15 | C14 | C34 | C35 | 87.4° | 175.9° |
| C15 | C14 | C13 | H12 | 179.6° | 179.9° |
| C14 | C34 | C35 | C36 | 3.9° | 171.6° |
| C34 | C14 | C13 | H12 | 0.5° | 0.1° |
| C34 | C14 | C15 | H13 | 0.5° | 0.0° |
| C34 | C35 | C36 | C37 | 79.2° | 167.9° |
| C34 | C35 | C36 | C41 | 99.8° | 12.4° |
| C35 | C36 | C37 | C41 | 179.0° | 179.7° |
| C35 | C36 | C37 | C38 | 179.4° | 180.0° |
| C35 | C36 | C41 | C40 | 179.3° | 179.7° |
| C35 | C36 | C37 | H27 | 0.6° | 0.1° |
| C35 | C36 | C41 | H30 | 0.7° | 0.0° |
| C36 | C37 | C38 | H27 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.0° | 0.0° |
| C37 | C36 | C41 | C40 | 0.3° | 0.6° |
| C36 | C37 | C38 | H28 | 180.0° | 180.0° |
| C37 | C36 | C41 | H30 | 179.7° | 179.7° |
| C38 | C37 | C36 | C41 | 0.4° | 0.3° |
| C37 | C38 | C39 | H28 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.4° | 0.0° |
| C37 | C38 | C39 | C42 | 179.6° | 180.0° |
| C36 | C41 | C40 | H30 | 180.0° | 179.8° |
| C36 | C41 | C40 | C39 | 0.1° | 0.5° |
| C41 | C36 | C37 | H27 | 179.6° | 179.8° |
| C36 | C41 | C40 | H29 | 179.9° | 179.7° |
| C38 | C39 | C40 | C41 | 0.4° | 0.2° |
| C38 | C39 | C40 | C42 | 179.2° | 180.0° |
| C38 | C39 | C42 | N43 | 126.5° | 90.0° |
| C39 | C38 | C37 | H27 | 180.0° | 179.9° |
| C38 | C39 | C40 | H29 | 179.6° | 180.0° |
| C38 | C39 | C42 | H31 | 5.7° | 150.0° |
| C38 | C39 | C42 | H32 | 112.7° | 30.0° |
| C41 | C40 | C39 | H29 | 180.0° | 179.7° |
| C41 | C40 | C39 | C42 | 179.6° | 179.7° |
| C47 | C48 | N43 | H40 | 120.1° | 119.9° |
| C47 | C48 | N43 | H41 | 120.1° | 119.9° |
| C48 | C47 | O46 | H38 | 120.0° | 119.9° |
| C48 | C47 | O46 | H39 | 120.0° | 120.0° |
| C48 | C47 | O46 | C45 | 61.1° | 58.7° |
| C47 | C48 | N43 | C42 | 173.5° | 177.6° |
| C47 | C48 | N43 | C44 | 55.6° | 58.6° |
| C48 | C47 | H38 | H39 | 119.9° | 120.2° |
| C47 | C48 | H40 | H41 | 119.6° | 120.2° |
| N43 | C48 | C47 | O46 | 58.8° | 56.8° |
| C48 | N43 | C42 | C39 | 50.2° | 66.3° |
| C48 | N43 | C42 | C44 | 119.4° | 123.7° |
| C48 | N43 | C44 | C45 | 54.8° | 58.6° |
| C48 | N43 | C42 | H31 | 70.6° | 53.6° |
| C48 | N43 | C42 | H32 | 171.0° | 173.6° |
| C48 | N43 | C44 | H34 | 65.5° | 61.3° |
| C48 | N43 | C44 | H35 | 175.1° | 178.5° |
| N43 | C48 | C47 | H38 | 61.2° | 176.8° |
| N43 | C48 | C47 | H39 | 178.8° | 63.1° |
| N43 | C48 | H40 | H41 | 119.6° | 120.0° |
| C47 | O46 | C45 | C44 | 59.8° | 58.7° |
| C47 | O46 | C45 | H36 | 60.3° | 178.6° |
| C47 | O46 | C45 | H37 | 179.8° | 61.3° |
| O46 | C47 | H38 | H39 | 119.9° | 120.1° |
| O46 | C47 | C48 | H40 | 61.4° | 176.7° |
| O46 | C47 | C48 | H41 | 178.9° | 63.1° |
| C40 | C39 | C42 | N43 | 54.3° | 90.0° |
| C40 | C39 | C38 | H28 | 179.6° | 180.0° |
| C39 | C40 | C41 | H30 | 179.9° | 179.7° |
| C40 | C39 | C42 | H31 | 175.1° | 30.0° |
| C40 | C39 | C42 | H32 | 66.5° | 150.0° |
| C39 | C42 | N43 | H31 | 120.8° | 120.0° |
| C39 | C42 | N43 | H32 | 120.8° | 120.0° |
| C39 | C42 | N43 | C44 | 169.6° | 170.0° |
| C42 | C39 | C38 | H28 | 0.4° | 0.0° |
| C42 | C39 | C40 | H29 | 0.4° | 0.0° |
| C39 | C42 | H31 | H32 | 117.5° | 120.0° |
| O46 | C45 | C44 | N43 | 56.6° | 56.8° |
| O46 | C45 | C44 | H36 | 120.1° | 119.9° |
| O46 | C45 | C44 | H37 | 120.1° | 120.0° |
| O46 | C45 | C44 | H34 | 63.7° | 63.1° |
| O46 | C45 | C44 | H35 | 176.9° | 176.8° |
| O46 | C45 | H36 | H37 | 119.9° | 120.1° |
| C45 | O46 | C47 | H38 | 58.9° | 178.6° |
| C45 | O46 | C47 | H39 | 178.9° | 61.3° |
| C42 | N43 | C44 | C45 | 175.0° | 177.6° |
| N43 | C42 | H31 | H32 | 117.5° | 120.0° |
| C42 | N43 | C44 | H34 | 54.7° | 62.5° |
| C42 | N43 | C44 | H35 | 64.8° | 57.7° |
| C42 | N43 | C48 | H40 | 53.3° | 57.7° |
| C42 | N43 | C48 | H41 | 66.4° | 62.5° |
| N43 | C44 | C45 | H34 | 120.3° | 119.9° |
| N43 | C44 | C45 | H35 | 120.3° | 120.0° |
| C44 | N43 | C42 | H31 | 48.8° | 70.0° |
| C44 | N43 | C42 | H32 | 69.6° | 50.0° |
| N43 | C44 | H34 | H35 | 119.2° | 120.2° |
| N43 | C44 | C45 | H36 | 63.5° | 176.8° |
| N43 | C44 | C45 | H37 | 176.6° | 63.2° |
| C44 | N43 | C48 | H40 | 64.5° | 178.5° |
| C44 | N43 | C48 | H41 | 175.7° | 61.3° |
| C45 | C44 | H34 | H35 | 119.1° | 120.1° |
| C44 | C45 | H36 | H37 | 119.9° | 120.1° |
| H1 | C4 | C3 | H6 | 95.2° | 21.0° |
| H1 | C4 | C3 | H7 | 26.0° | 144.3° |
| H1 | C4 | C7 | H8 | 78.8° | 63.7° |
| H1 | C4 | C7 | H9 | 160.9° | 176.3° |
| H2 | C6 | C2 | H5 | 8.1° | 37.8° |
| H3 | C6 | C2 | H5 | 113.2° | 160.0° |
| H4 | N1 | C2 | H5 | 128.4° | 142.5° |
| H5 | C2 | C3 | H6 | 100.8° | 35.7° |
| H5 | C2 | C3 | H7 | 20.4° | 158.9° |
| H8 | C7 | N8 | H10 | 106.8° | 114.9° |
| H9 | C7 | N8 | H10 | 132.8° | 125.1° |
| H11 | C12 | C13 | H12 | 0.2° | 0.0° |
| H14 | C19 | C20 | H15 | 143.3° | 145.0° |
| H14 | C19 | C20 | H16 | 2.1° | 0.0° |
| H14 | C19 | C21 | H17 | 2.2° | 0.0° |
| H14 | C19 | C21 | H18 | 143.2° | 145.0° |
| H15 | C20 | C21 | H17 | 141.1° | 145.1° |
| H15 | C20 | C21 | H18 | 0.0° | 0.0° |
| H16 | C20 | C21 | H17 | 0.0° | 0.0° |
| H16 | C20 | C21 | H18 | 141.0° | 145.1° |
| H19 | C28 | N29 | H20 | 23.9° | 40.3° |
| H19 | C28 | C32 | H25 | 91.7° | 146.1° |
| H19 | C28 | C32 | H26 | 29.8° | 23.8° |
| H20 | N29 | C30 | H22 | 9.5° | 40.2° |
| H20 | N29 | C30 | H23 | 130.0° | 82.2° |
| H22 | C30 | C31 | H24 | 7.6° | 24.1° |
| H23 | C30 | C31 | H24 | 113.0° | 98.4° |
| H24 | C31 | C32 | H25 | 99.5° | 122.2° |
| H24 | C31 | C32 | H26 | 22.1° | 0.0° |
| H27 | C37 | C38 | H28 | 0.0° | 0.0° |
| H29 | C40 | C41 | H30 | 0.1° | 0.0° |
| H34 | C44 | C45 | H36 | 176.2° | 56.9° |
| H34 | C44 | C45 | H37 | 56.3° | 176.9° |
| H35 | C44 | C45 | H36 | 56.8° | 63.3° |
| H35 | C44 | C45 | H37 | 63.1° | 56.8° |
| H38 | C47 | C48 | H40 | 178.6° | 63.3° |
| H38 | C47 | C48 | H41 | 58.9° | 56.9° |
| H39 | C47 | C48 | H40 | 58.7° | 56.8° |
| H39 | C47 | C48 | H41 | 61.1° | 177.0° |
