99I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N29 | C30 | sing | 1.49Å | 1.48Å | |
| N29 | C28 | sing | 1.49Å | 1.48Å | |
| C30 | C31 | sing | 1.54Å | 1.52Å | |
| C28 | C26 | sing | 1.51Å | 1.50Å | |
| C28 | C32 | 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 | |
| C31 | F33 | sing | 1.40Å | 1.37Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| 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 | 1.46Å | 1.45Å | |
| C17 | C19 | sing | 1.51Å | 1.50Å | |
| N8 | C9 | sing | 1.35Å | 1.33Å | |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | C11 | sing | 1.48Å | 1.50Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.49Å | Aromatic |
| C14 | C34 | sing | 1.43Å | 1.29Å | |
| C15 | F1 | sing | 1.35Å | 1.34Å | |
| C34 | C35 | trip | 1.17Å | 1.20Å | |
| C35 | C36 | sing | 1.43Å | 1.29Å | |
| C41 | C36 | doub | 1.40Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.40Å | 1.39Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C39 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C42 | sing | 1.51Å | 1.51Å | |
| C42 | N43 | sing | 1.47Å | 1.47Å | |
| N43 | C44 | sing | 1.47Å | 1.47Å | |
| N43 | C48 | sing | 1.47Å | 1.47Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C48 | C47 | sing | 1.53Å | 1.53Å | |
| C45 | O46 | sing | 1.43Å | 1.43Å | |
| C47 | O46 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | 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 | |
| C16 | 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) |
| C30 | N29 | C28 | 107.6° | 104.2° |
| 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° |
| N29 | C28 | C26 | 110.3° | 110.4° |
| N29 | C28 | C32 | 105.6° | 104.6° |
| N29 | C28 | H19 | 110.9° | 110.5° |
| C28 | N29 | H20 | 109.9° | 111.0° |
| C30 | C31 | C32 | 105.3° | 105.1° |
| C30 | C31 | F33 | 110.5° | 110.4° |
| C31 | C30 | H22 | 109.9° | 110.4° |
| C31 | C30 | H23 | 109.9° | 110.4° |
| C30 | C31 | H24 | 109.8° | 110.3° |
| C26 | C28 | C32 | 109.1° | 110.5° |
| C28 | C26 | O27 | 121.0° | 120.1° |
| C28 | C26 | N1 | 116.2° | 120.0° |
| C26 | C28 | H19 | 110.6° | 110.4° |
| C28 | C32 | C31 | 104.3° | 105.1° |
| C32 | C28 | H19 | 110.3° | 110.4° |
| C28 | C32 | H25 | 110.7° | 110.3° |
| C28 | C32 | H26 | 110.7° | 110.3° |
| O27 | C26 | N1 | 122.8° | 120.0° |
| C26 | N1 | C2 | 122.2° | 120.0° |
| C26 | N1 | H1 | 118.9° | 120.0° |
| C32 | C31 | F33 | 109.1° | 110.3° |
| C32 | C31 | H24 | 109.8° | 110.4° |
| C31 | C32 | H25 | 110.7° | 110.3° |
| C31 | C32 | H26 | 110.7° | 110.4° |
| F33 | C31 | H24 | 112.1° | 110.3° |
| N1 | C2 | C6 | 109.6° | 111.0° |
| N1 | C2 | C3 | 111.6° | 111.0° |
| C2 | N1 | H1 | 118.9° | 120.0° |
| N1 | C2 | H2 | 110.7° | 110.9° |
| C6 | C2 | C3 | 105.6° | 101.6° |
| C2 | C6 | N5 | 105.6° | 104.8° |
| C6 | C2 | H2 | 109.6° | 111.0° |
| C2 | C6 | H4 | 110.4° | 110.4° |
| C2 | C6 | H5 | 110.4° | 110.4° |
| C2 | C3 | C4 | 105.7° | 102.9° |
| C3 | C2 | H2 | 109.7° | 111.0° |
| C2 | C3 | H8 | 110.4° | 110.7° |
| C2 | C3 | H9 | 110.4° | 110.7° |
| C6 | N5 | C4 | 112.2° | 108.7° |
| C6 | N5 | C17 | 124.9° | 125.7° |
| N5 | C6 | H4 | 110.4° | 110.4° |
| N5 | C6 | H5 | 110.5° | 110.4° |
| C3 | C4 | N5 | 104.8° | 107.2° |
| C3 | C4 | C7 | 109.6° | 109.9° |
| C3 | C4 | H3 | 110.6° | 109.9° |
| C4 | C3 | H8 | 110.4° | 110.7° |
| C4 | C3 | H9 | 110.4° | 110.7° |
| C4 | N5 | C17 | 122.8° | 125.6° |
| N5 | C4 | C7 | 109.6° | 109.9° |
| N5 | C4 | H3 | 111.5° | 110.0° |
| N5 | C17 | O18 | 122.3° | 120.0° |
| N5 | C17 | C19 | 118.1° | 120.0° |
| C4 | C7 | N8 | 109.3° | 109.4° |
| C7 | C4 | H3 | 110.6° | 109.9° |
| C4 | C7 | H6 | 109.5° | 109.5° |
| C4 | C7 | H7 | 109.5° | 109.4° |
| O18 | C17 | C19 | 119.6° | 120.0° |
| C7 | N8 | C9 | 123.0° | 120.0° |
| N8 | C7 | H6 | 109.5° | 109.5° |
| N8 | C7 | H7 | 109.5° | 109.5° |
| C7 | N8 | H10 | 118.5° | 120.0° |
| C17 | C19 | C21 | 116.1° | 117.5° |
| C17 | C19 | C20 | 115.4° | 117.5° |
| C17 | C19 | H14 | 117.8° | 115.5° |
| N8 | C9 | O10 | 121.9° | 120.0° |
| N8 | C9 | C11 | 118.7° | 120.0° |
| C9 | N8 | H10 | 118.5° | 120.0° |
| O10 | C9 | C11 | 119.4° | 120.0° |
| C9 | C11 | C12 | 121.1° | 120.0° |
| C9 | C11 | C16 | 118.4° | 119.9° |
| C11 | C12 | C13 | 121.2° | 120.2° |
| C12 | C11 | C16 | 120.4° | 120.1° |
| C11 | C12 | H11 | 119.4° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.2° |
| C13 | C12 | H11 | 119.4° | 119.9° |
| C12 | C13 | H12 | 119.7° | 119.9° |
| C11 | C16 | C15 | 120.4° | 119.8° |
| C11 | C16 | H13 | 119.8° | 120.2° |
| C21 | C19 | C20 | 60.0° | 60.0° |
| C19 | C21 | C20 | 60.0° | 60.0° |
| C21 | C19 | H14 | 117.4° | 117.5° |
| C19 | C21 | H17 | 120.0° | 117.5° |
| C19 | C21 | H18 | 120.0° | 117.5° |
| C19 | C20 | C21 | 60.0° | 60.0° |
| C20 | C19 | H14 | 117.4° | 117.5° |
| C19 | C20 | H15 | 120.0° | 117.6° |
| C19 | C20 | H16 | 120.0° | 117.5° |
| C13 | C14 | C15 | 118.0° | 119.9° |
| C13 | C14 | C34 | 120.4° | 120.0° |
| C14 | C13 | H12 | 119.7° | 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° |
| C16 | C15 | C14 | 119.4° | 119.8° |
| C16 | C15 | F1 | 119.7° | 120.1° |
| C15 | C16 | H13 | 119.8° | 120.0° |
| C15 | C14 | C34 | 121.6° | 120.1° |
| C14 | C15 | F1 | 120.9° | 120.1° |
| C14 | C34 | C35 | 168.1° | 179.9° |
| C34 | C35 | C36 | 167.4° | 180.0° |
| C35 | C36 | C41 | 121.9° | 120.1° |
| C35 | C36 | C37 | 118.8° | 120.2° |
| C36 | C41 | C40 | 120.2° | 119.8° |
| C41 | C36 | C37 | 119.3° | 119.7° |
| C36 | C41 | H30 | 119.9° | 120.1° |
| C41 | C40 | C39 | 120.4° | 120.2° |
| C41 | C40 | H29 | 119.8° | 119.8° |
| C40 | C41 | H30 | 119.9° | 120.1° |
| C36 | C37 | C38 | 120.6° | 119.8° |
| C36 | C37 | H27 | 119.7° | 120.1° |
| C40 | C39 | C38 | 119.6° | 120.3° |
| C40 | C39 | C42 | 120.1° | 119.8° |
| C39 | C40 | H29 | 119.8° | 120.0° |
| C37 | C38 | C39 | 119.9° | 120.2° |
| C38 | C37 | H27 | 119.7° | 120.1° |
| C37 | C38 | H28 | 120.1° | 119.9° |
| C38 | C39 | C42 | 120.3° | 119.9° |
| C39 | C38 | H28 | 120.0° | 119.9° |
| C39 | C42 | N43 | 110.0° | 109.5° |
| C39 | C42 | H31 | 109.3° | 109.5° |
| C39 | C42 | H32 | 109.4° | 109.4° |
| C42 | N43 | C44 | 110.0° | 111.0° |
| C42 | N43 | C48 | 110.1° | 111.0° |
| N43 | C42 | H31 | 109.3° | 109.5° |
| N43 | C42 | H32 | 109.3° | 109.5° |
| C44 | N43 | C48 | 109.4° | 110.8° |
| N43 | C44 | C45 | 110.0° | 109.3° |
| N43 | C44 | H34 | 109.3° | 109.5° |
| N43 | C44 | H35 | 109.4° | 109.5° |
| N43 | C48 | C47 | 109.8° | 109.2° |
| N43 | C48 | H40 | 109.4° | 109.5° |
| N43 | C48 | H41 | 109.4° | 109.5° |
| C44 | C45 | O46 | 109.9° | 109.2° |
| C45 | C44 | H34 | 109.3° | 109.6° |
| C45 | C44 | H35 | 109.3° | 109.5° |
| C44 | C45 | H36 | 109.3° | 109.5° |
| C44 | C45 | H37 | 109.4° | 109.5° |
| C48 | C47 | O46 | 110.0° | 109.3° |
| C48 | C47 | H38 | 109.3° | 109.5° |
| C48 | C47 | H39 | 109.4° | 109.5° |
| C47 | C48 | H40 | 109.4° | 109.5° |
| C47 | C48 | H41 | 109.4° | 109.5° |
| C45 | O46 | C47 | 111.8° | 113.7° |
| O46 | C45 | H36 | 109.4° | 109.5° |
| O46 | C45 | H37 | 109.3° | 109.5° |
| O46 | C47 | H38 | 109.3° | 109.5° |
| O46 | C47 | H39 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 110.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 110.8° |
| 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 | 109.4° | 109.5° |
| H34 | C44 | H35 | 109.4° | 109.5° |
| H36 | C45 | H37 | 109.5° | 109.6° |
| H38 | C47 | H39 | 109.4° | 109.4° |
| H40 | C48 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | N29 | C28 | H20 | 119.7° | 119.5° |
| N29 | C30 | C31 | H22 | 119.7° | 118.7° |
| N29 | C30 | C31 | H23 | 119.7° | 118.7° |
| C30 | N29 | C28 | C26 | 92.1° | 158.3° |
| C30 | N29 | C28 | C32 | 25.6° | 39.5° |
| N29 | C30 | C31 | C32 | 9.6° | 23.9° |
| N29 | C30 | C31 | F33 | 108.1° | 95.0° |
| C30 | N29 | C28 | H19 | 145.1° | 79.4° |
| N29 | C30 | H22 | H23 | 120.8° | 122.4° |
| N29 | C30 | C31 | H24 | 127.8° | 142.8° |
| C28 | N29 | C30 | C31 | 10.0° | 39.5° |
| N29 | C28 | C26 | C32 | 115.6° | 115.2° |
| N29 | C28 | C26 | H19 | 123.0° | 122.4° |
| N29 | C28 | C32 | H19 | 119.9° | 118.9° |
| N29 | C28 | C26 | O27 | 5.0° | 15.2° |
| N29 | C28 | C26 | N1 | 175.1° | 164.8° |
| N29 | C28 | C32 | C31 | 31.2° | 23.8° |
| C28 | N29 | C30 | H22 | 129.7° | 79.3° |
| C28 | N29 | C30 | H23 | 109.8° | 158.2° |
| N29 | C28 | C32 | H25 | 150.3° | 95.1° |
| N29 | C28 | C32 | H26 | 88.0° | 142.8° |
| C30 | C31 | C32 | C28 | 24.7° | 0.0° |
| C30 | C31 | C32 | F33 | 118.6° | 118.9° |
| C30 | C31 | C32 | H24 | 118.1° | 118.9° |
| C30 | C31 | F33 | H24 | 122.8° | 122.1° |
| C31 | C30 | N29 | H20 | 129.7° | 80.0° |
| C31 | C30 | H22 | H23 | 120.8° | 122.4° |
| C30 | C31 | C32 | H25 | 143.9° | 118.9° |
| C30 | C31 | C32 | H26 | 94.5° | 118.9° |
| C26 | C28 | C32 | H19 | 121.6° | 122.4° |
| C28 | C26 | O27 | N1 | 179.9° | 180.0° |
| C26 | C28 | C32 | C31 | 87.3° | 142.6° |
| C28 | C26 | N1 | C2 | 179.4° | 180.0° |
| C28 | C26 | N1 | H1 | 0.6° | 0.2° |
| C26 | C28 | N29 | H20 | 27.6° | 38.7° |
| C26 | C28 | C32 | H25 | 31.8° | 23.7° |
| C26 | C28 | C32 | H26 | 153.5° | 98.5° |
| C32 | C28 | C26 | O27 | 110.6° | 100.0° |
| C32 | C28 | C26 | N1 | 69.3° | 80.0° |
| C28 | C32 | C31 | H25 | 119.2° | 118.9° |
| C28 | C32 | C31 | H26 | 119.2° | 118.9° |
| C28 | C32 | C31 | F33 | 93.9° | 118.9° |
| C32 | C28 | N29 | H20 | 145.4° | 80.1° |
| C28 | C32 | C31 | H24 | 142.8° | 118.9° |
| C28 | C32 | H25 | H26 | 122.4° | 122.1° |
| O27 | C26 | N1 | C2 | 0.7° | 0.0° |
| O27 | C26 | N1 | H1 | 179.3° | 179.7° |
| O27 | C26 | C28 | H19 | 128.0° | 137.6° |
| C26 | N1 | C2 | H1 | 180.0° | 179.7° |
| C26 | N1 | C2 | C6 | 171.4° | 86.7° |
| C26 | N1 | C2 | C3 | 72.0° | 161.1° |
| C26 | N1 | C2 | H2 | 50.5° | 37.1° |
| N1 | C26 | C28 | H19 | 52.1° | 42.4° |
| C32 | C31 | F33 | H24 | 121.9° | 122.2° |
| C31 | C32 | C28 | H19 | 151.0° | 95.0° |
| C32 | C31 | C30 | H22 | 110.1° | 94.9° |
| C32 | C31 | C30 | H23 | 129.3° | 142.6° |
| C31 | C32 | H25 | H26 | 122.4° | 122.2° |
| F33 | C31 | C30 | H22 | 132.2° | 146.2° |
| F33 | C31 | C30 | H23 | 11.7° | 23.7° |
| F33 | C31 | C32 | H25 | 25.3° | 0.0° |
| F33 | C31 | C32 | H26 | 146.9° | 122.2° |
| N1 | C2 | C6 | C3 | 120.3° | 118.0° |
| N1 | C2 | C6 | H2 | 121.6° | 123.8° |
| N1 | C2 | C3 | H2 | 123.0° | 123.9° |
| N1 | C2 | C6 | N5 | 102.5° | 155.1° |
| N1 | C2 | C3 | C4 | 93.9° | 153.6° |
| N1 | C2 | C6 | H4 | 138.1° | 86.1° |
| N1 | C2 | C6 | H5 | 16.9° | 36.2° |
| N1 | C2 | C3 | H8 | 25.5° | 35.2° |
| N1 | C2 | C3 | H9 | 146.7° | 88.1° |
| C6 | C2 | C3 | H2 | 118.0° | 118.1° |
| C2 | C6 | N5 | H4 | 119.4° | 118.8° |
| C2 | C6 | N5 | H5 | 119.4° | 118.8° |
| C6 | C2 | C3 | C4 | 25.1° | 35.5° |
| C2 | C6 | N5 | C4 | 3.6° | 24.1° |
| C2 | C6 | N5 | C17 | 177.1° | 155.9° |
| C6 | C2 | N1 | H1 | 8.5° | 93.5° |
| C2 | C6 | H4 | H5 | 121.8° | 122.3° |
| C6 | C2 | C3 | H8 | 144.5° | 82.8° |
| C6 | C2 | C3 | H9 | 94.3° | 153.8° |
| C3 | C2 | C6 | N5 | 17.8° | 37.0° |
| C2 | C3 | C4 | H8 | 119.4° | 118.3° |
| C2 | C3 | C4 | H9 | 119.4° | 118.3° |
| C2 | C3 | C4 | N5 | 22.7° | 22.2° |
| C2 | C3 | C4 | C7 | 94.9° | 141.6° |
| C3 | C2 | N1 | H1 | 108.0° | 18.6° |
| C2 | C3 | C4 | H3 | 143.0° | 97.4° |
| C3 | C2 | C6 | H4 | 101.6° | 155.9° |
| C3 | C2 | C6 | H5 | 137.2° | 81.8° |
| C2 | C3 | H8 | H9 | 121.8° | 123.3° |
| C6 | N5 | C4 | C3 | 12.0° | 1.0° |
| C6 | N5 | C4 | C17 | 179.4° | 180.0° |
| C6 | N5 | C4 | C7 | 105.5° | 118.4° |
| C6 | N5 | C17 | O18 | 1.8° | 174.9° |
| C6 | N5 | C17 | C19 | 178.0° | 5.1° |
| N5 | C6 | C2 | H2 | 135.9° | 81.1° |
| C6 | N5 | C4 | H3 | 131.7° | 120.5° |
| N5 | C6 | H4 | H5 | 121.8° | 122.3° |
| C3 | C4 | N5 | C7 | 117.5° | 119.4° |
| C3 | C4 | N5 | H3 | 119.7° | 119.5° |
| C3 | C4 | N5 | C17 | 167.4° | 179.0° |
| C3 | C4 | C7 | H3 | 122.2° | 121.0° |
| C3 | C4 | C7 | N8 | 79.3° | 64.7° |
| C4 | C3 | C2 | H2 | 143.1° | 82.6° |
| C3 | C4 | C7 | H6 | 160.7° | 175.3° |
| C3 | C4 | C7 | H7 | 40.7° | 55.2° |
| C4 | C3 | H8 | H9 | 121.8° | 123.2° |
| N5 | C4 | C7 | H3 | 123.3° | 121.2° |
| C4 | N5 | C17 | O18 | 178.9° | 5.1° |
| N5 | C4 | C7 | N8 | 166.2° | 177.5° |
| C4 | N5 | C17 | C19 | 1.3° | 174.9° |
| C4 | N5 | C6 | H4 | 115.8° | 143.0° |
| C4 | N5 | C6 | H5 | 123.0° | 94.7° |
| N5 | C4 | C7 | H6 | 46.2° | 57.5° |
| N5 | C4 | C7 | H7 | 73.8° | 62.6° |
| N5 | C4 | C3 | H8 | 142.1° | 96.1° |
| N5 | C4 | C3 | H9 | 96.7° | 140.5° |
| C17 | N5 | C4 | C7 | 75.1° | 61.6° |
| N5 | C17 | O18 | C19 | 179.8° | 180.0° |
| N5 | C17 | C19 | C21 | 141.9° | 180.0° |
| N5 | C17 | C19 | C20 | 150.6° | 111.4° |
| C17 | N5 | C4 | H3 | 47.7° | 59.5° |
| C17 | N5 | C6 | H4 | 63.6° | 37.1° |
| C17 | N5 | C6 | H5 | 57.7° | 85.3° |
| N5 | C17 | C19 | H14 | 4.9° | 34.4° |
| C4 | C7 | N8 | H6 | 119.9° | 120.0° |
| C4 | C7 | N8 | H7 | 120.0° | 119.9° |
| C4 | C7 | N8 | C9 | 171.3° | 175.0° |
| C4 | C7 | H6 | H7 | 120.1° | 120.0° |
| C7 | C4 | C3 | H8 | 24.5° | 23.3° |
| C7 | C4 | C3 | H9 | 145.7° | 100.1° |
| C4 | C7 | N8 | H10 | 8.7° | 5.1° |
| O18 | C17 | C19 | C21 | 38.3° | 0.0° |
| O18 | C17 | C19 | C20 | 29.2° | 68.6° |
| O18 | C17 | C19 | H14 | 174.9° | 145.6° |
| C7 | N8 | C9 | H10 | 180.0° | 179.9° |
| C7 | N8 | C9 | O10 | 0.7° | 0.1° |
| C7 | N8 | C9 | C11 | 178.1° | 180.0° |
| N8 | C7 | C4 | H3 | 42.9° | 56.3° |
| N8 | C7 | H6 | H7 | 120.1° | 120.0° |
| C17 | C19 | C21 | C20 | 105.6° | 107.5° |
| C17 | C19 | C21 | H14 | 146.9° | 144.9° |
| C17 | C19 | C20 | H14 | 145.9° | 145.1° |
| C17 | C19 | C20 | H15 | 143.8° | 145.0° |
| C17 | C19 | C20 | H16 | 2.7° | 0.0° |
| C17 | C19 | C21 | H17 | 3.8° | 0.0° |
| C17 | C19 | C21 | H18 | 144.9° | 145.0° |
| N8 | C9 | O10 | C11 | 178.8° | 180.0° |
| N8 | C9 | C11 | C12 | 45.6° | 0.3° |
| N8 | C9 | C11 | C16 | 134.0° | 180.0° |
| C9 | N8 | C7 | H6 | 68.8° | 65.0° |
| C9 | N8 | C7 | H7 | 51.3° | 55.0° |
| O10 | C9 | C11 | C12 | 135.6° | 179.8° |
| O10 | C9 | C11 | C16 | 44.9° | 0.0° |
| O10 | C9 | N8 | H10 | 179.3° | 180.0° |
| C9 | C11 | C12 | C16 | 179.5° | 179.8° |
| C9 | C11 | C12 | C13 | 179.6° | 180.0° |
| C9 | C11 | C16 | C15 | 179.7° | 179.7° |
| C11 | C9 | N8 | H10 | 1.9° | 0.0° |
| C9 | C11 | C12 | H11 | 0.4° | 0.1° |
| C9 | C11 | C16 | H13 | 0.3° | 0.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C11 | C12 | C13 | H12 | 179.8° | 180.0° |
| C12 | C11 | C16 | H13 | 179.8° | 179.7° |
| C13 | C12 | C11 | C16 | 0.1° | 0.2° |
| C12 | C13 | C14 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | C34 | 179.5° | 179.9° |
| C11 | C16 | C15 | H13 | 180.0° | 179.8° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | F1 | 180.0° | 179.7° |
| C16 | C11 | C12 | H11 | 179.9° | 179.7° |
| C21 | C19 | C20 | H14 | 107.4° | 107.5° |
| C19 | C21 | C20 | H17 | 109.4° | 107.5° |
| C19 | C21 | C20 | H18 | 109.5° | 107.5° |
| C21 | C19 | C20 | H15 | 109.5° | 107.5° |
| C21 | C19 | C20 | H16 | 109.5° | 107.5° |
| C19 | C21 | H17 | H18 | 144.7° | 145.7° |
| C19 | C20 | H15 | H16 | 144.7° | 145.7° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C13 | C14 | C15 | C34 | 179.0° | 179.9° |
| C13 | C14 | C15 | F1 | 179.7° | 180.0° |
| C13 | C14 | C34 | C35 | 154.1° | 147.0° |
| C14 | C13 | C12 | H11 | 179.8° | 180.0° |
| C21 | C20 | H15 | H16 | 144.7° | 145.6° |
| C20 | C21 | H17 | H18 | 144.8° | 145.7° |
| C16 | C15 | C14 | F1 | 179.8° | 179.8° |
| C16 | C15 | C14 | C34 | 179.4° | 179.8° |
| C15 | C14 | C34 | C35 | 24.9° | 33.0° |
| C15 | C14 | C13 | H12 | 179.5° | 180.0° |
| C14 | C15 | C16 | H13 | 179.9° | 179.7° |
| C34 | C14 | C15 | F1 | 0.7° | 0.0° |
| C14 | C34 | C35 | C36 | 81.1° | 153.4° |
| C34 | C14 | C13 | H12 | 0.5° | 0.1° |
| F1 | C15 | C16 | H13 | 0.1° | 0.0° |
| C34 | C35 | C36 | C41 | 56.6° | 59.9° |
| C34 | C35 | C36 | C37 | 122.9° | 120.3° |
| C35 | C36 | C41 | C37 | 179.5° | 179.7° |
| C35 | C36 | C41 | C40 | 179.7° | 179.7° |
| C35 | C36 | C37 | C38 | 179.8° | 180.0° |
| C35 | C36 | C37 | H27 | 0.2° | 0.0° |
| C35 | C36 | C41 | H30 | 0.3° | 0.0° |
| C36 | C41 | C40 | H30 | 180.0° | 179.7° |
| C36 | C41 | C40 | C39 | 0.0° | 0.5° |
| C41 | C36 | C37 | C38 | 0.3° | 0.2° |
| C41 | C36 | C37 | H27 | 179.7° | 179.8° |
| C36 | C41 | C40 | H29 | 179.9° | 179.7° |
| C40 | C41 | C36 | C37 | 0.2° | 0.5° |
| C41 | C40 | C39 | H29 | 180.0° | 179.7° |
| C41 | C40 | C39 | C38 | 0.1° | 0.3° |
| C41 | C40 | C39 | C42 | 179.9° | 179.7° |
| C36 | C37 | C38 | H27 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.2° | 0.0° |
| C36 | C37 | C38 | H28 | 179.8° | 180.0° |
| C37 | C36 | C41 | H30 | 179.8° | 179.8° |
| C40 | C39 | C38 | C37 | 0.0° | 0.0° |
| C40 | C39 | C38 | C42 | 180.0° | 180.0° |
| C40 | C39 | C42 | N43 | 71.1° | 90.0° |
| C40 | C39 | C38 | H28 | 180.0° | 180.0° |
| C39 | C40 | C41 | H30 | 180.0° | 179.7° |
| C40 | C39 | C42 | H31 | 168.8° | 30.0° |
| C40 | C39 | C42 | H32 | 49.0° | 150.0° |
| C37 | C38 | C39 | H28 | 180.0° | 179.9° |
| C37 | C38 | C39 | C42 | 180.0° | 180.0° |
| C38 | C39 | C42 | N43 | 108.9° | 90.0° |
| C39 | C38 | C37 | H27 | 179.8° | 179.9° |
| C38 | C39 | C40 | H29 | 179.9° | 180.0° |
| C38 | C39 | C42 | H31 | 11.2° | 150.0° |
| C38 | C39 | C42 | H32 | 131.0° | 30.0° |
| C39 | C42 | N43 | H31 | 120.1° | 120.0° |
| C39 | C42 | N43 | H32 | 120.1° | 120.0° |
| C39 | C42 | N43 | C44 | 151.7° | 170.0° |
| C39 | C42 | N43 | C48 | 87.6° | 66.4° |
| C42 | C39 | C38 | H28 | 0.0° | 0.1° |
| C42 | C39 | C40 | H29 | 0.1° | 0.0° |
| C39 | C42 | H31 | H32 | 119.8° | 120.0° |
| C42 | N43 | C44 | C48 | 121.1° | 123.8° |
| C42 | N43 | C44 | C45 | 178.8° | 177.6° |
| C42 | N43 | C48 | C47 | 178.8° | 177.6° |
| N43 | C42 | H31 | H32 | 119.7° | 120.0° |
| C42 | N43 | C44 | H34 | 58.7° | 62.4° |
| C42 | N43 | C44 | H35 | 61.1° | 57.7° |
| C42 | N43 | C48 | H40 | 61.1° | 57.7° |
| C42 | N43 | C48 | H41 | 58.8° | 62.5° |
| N43 | C44 | C45 | H34 | 120.1° | 119.9° |
| N43 | C44 | C45 | H35 | 120.1° | 120.0° |
| C44 | N43 | C48 | C47 | 57.8° | 58.6° |
| N43 | C44 | C45 | O46 | 57.8° | 56.9° |
| C44 | N43 | C42 | H31 | 88.2° | 70.0° |
| C44 | N43 | C42 | H32 | 31.6° | 50.0° |
| N43 | C44 | H34 | H35 | 119.8° | 120.1° |
| N43 | C44 | C45 | H36 | 177.9° | 176.8° |
| N43 | C44 | C45 | H37 | 62.2° | 63.1° |
| C44 | N43 | C48 | H40 | 177.8° | 178.6° |
| C44 | N43 | C48 | H41 | 62.3° | 61.3° |
| C48 | N43 | C44 | C45 | 57.7° | 58.6° |
| N43 | C48 | C47 | H40 | 120.1° | 120.0° |
| N43 | C48 | C47 | H41 | 120.1° | 119.9° |
| N43 | C48 | C47 | O46 | 58.2° | 56.8° |
| C48 | N43 | C42 | H31 | 32.5° | 53.6° |
| C48 | N43 | C42 | H32 | 152.2° | 173.7° |
| C48 | N43 | C44 | H34 | 62.4° | 61.4° |
| C48 | N43 | C44 | H35 | 177.8° | 178.6° |
| N43 | C48 | C47 | H38 | 61.8° | 176.8° |
| N43 | C48 | C47 | H39 | 178.3° | 63.2° |
| N43 | C48 | H40 | H41 | 119.9° | 120.1° |
| C44 | C45 | O46 | H36 | 120.1° | 119.9° |
| C44 | C45 | O46 | H37 | 120.1° | 119.9° |
| C44 | C45 | O46 | C47 | 59.0° | 58.7° |
| C45 | C44 | H34 | H35 | 119.7° | 120.1° |
| C44 | C45 | H36 | H37 | 119.8° | 120.1° |
| C48 | C47 | O46 | C45 | 59.3° | 58.7° |
| C48 | C47 | O46 | H38 | 120.1° | 120.0° |
| C48 | C47 | O46 | H39 | 120.1° | 120.0° |
| C48 | C47 | H38 | H39 | 119.8° | 120.1° |
| C47 | C48 | H40 | H41 | 119.8° | 120.1° |
| O46 | C45 | C44 | H34 | 62.3° | 63.1° |
| O46 | C45 | C44 | H35 | 178.0° | 176.8° |
| O46 | C45 | H36 | H37 | 119.8° | 120.1° |
| C45 | O46 | C47 | H38 | 60.8° | 178.7° |
| C45 | O46 | C47 | H39 | 179.4° | 61.3° |
| C47 | O46 | C45 | H36 | 179.1° | 178.6° |
| C47 | O46 | C45 | H37 | 61.1° | 61.2° |
| O46 | C47 | H38 | H39 | 119.8° | 120.1° |
| O46 | C47 | C48 | H40 | 178.3° | 176.8° |
| O46 | C47 | C48 | H41 | 61.8° | 63.1° |
| H1 | N1 | C2 | H2 | 129.5° | 142.6° |
| H2 | C2 | C6 | H4 | 16.5° | 37.8° |
| H2 | C2 | C6 | H5 | 104.7° | 160.1° |
| H2 | C2 | C3 | H8 | 97.5° | 159.1° |
| H2 | C2 | C3 | H9 | 23.7° | 35.7° |
| H3 | C4 | C7 | H6 | 77.1° | 63.7° |
| H3 | C4 | C7 | H7 | 162.8° | 176.2° |
| H3 | C4 | C3 | H8 | 97.6° | 144.3° |
| H3 | C4 | C3 | H9 | 23.6° | 21.0° |
| H6 | C7 | N8 | H10 | 111.2° | 114.9° |
| H7 | C7 | N8 | H10 | 128.7° | 125.0° |
| H11 | C12 | C13 | H12 | 0.2° | 0.1° |
| H14 | C19 | C20 | H15 | 2.1° | 0.1° |
| H14 | C19 | C20 | H16 | 143.1° | 145.1° |
| H14 | C19 | C21 | H17 | 143.1° | 145.0° |
| H14 | C19 | C21 | H18 | 2.0° | 0.1° |
| H15 | C20 | C21 | H17 | 141.1° | 145.0° |
| H15 | C20 | C21 | H18 | 0.0° | 0.1° |
| H16 | C20 | C21 | H17 | 0.0° | 0.0° |
| H16 | C20 | C21 | H18 | 141.0° | 145.1° |
| H19 | C28 | N29 | H20 | 95.2° | 161.1° |
| H19 | C28 | C32 | H25 | 89.8° | 146.1° |
| H19 | C28 | C32 | H26 | 31.8° | 23.9° |
| H20 | N29 | C30 | H22 | 110.6° | 161.2° |
| H20 | N29 | C30 | H23 | 10.0° | 38.7° |
| H22 | C30 | C31 | H24 | 8.1° | 24.1° |
| H23 | C30 | C31 | H24 | 112.5° | 98.5° |
| H24 | C31 | C32 | H25 | 98.0° | 122.2° |
| H24 | C31 | C32 | H26 | 23.7° | 0.0° |
| H27 | C37 | C38 | H28 | 0.2° | 0.0° |
| H29 | C40 | C41 | H30 | 0.0° | 0.0° |
| H34 | C44 | C45 | H36 | 57.8° | 56.8° |
| H34 | C44 | C45 | H37 | 177.7° | 177.0° |
| H35 | C44 | C45 | H36 | 62.0° | 63.3° |
| H35 | C44 | C45 | H37 | 57.9° | 56.9° |
| H38 | C47 | C48 | H40 | 58.2° | 63.2° |
| H38 | C47 | C48 | H41 | 178.1° | 56.9° |
| H39 | C47 | C48 | H40 | 61.6° | 56.8° |
| H39 | C47 | C48 | H41 | 58.3° | 176.9° |
