A1I89
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.36Å | 1.41Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| N29 | C30 | doub | 1.31Å | 1.35Å | Aromatic |
| N29 | C28 | sing | 1.33Å | 1.34Å | Aromatic |
| C27 | C28 | sing | 1.48Å | 1.48Å | |
| C27 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| C28 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| O48 | C49 | sing | 1.36Å | 1.31Å | |
| O48 | C47 | sing | 1.47Å | 1.48Å | |
| C9 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C31 | C32 | sing | 1.42Å | 1.40Å | Aromatic |
| C31 | C24 | doub | 1.42Å | 1.41Å | Aromatic |
| O51 | C49 | doub | 1.21Å | 1.23Å | |
| C21 | N22 | sing | 1.47Å | 1.45Å | |
| C21 | C20 | sing | 1.54Å | 1.54Å | |
| C26 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | F25 | sing | 1.35Å | 1.36Å | |
| C40 | N41 | sing | 1.50Å | 1.50Å | |
| C40 | C39 | sing | 1.55Å | 1.53Å | |
| N22 | C32 | sing | 1.38Å | 1.35Å | |
| N22 | C16 | sing | 1.47Å | 1.48Å | |
| C49 | C50 | sing | 1.52Å | 1.50Å | |
| C32 | N33 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | N23 | sing | 1.34Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| C47 | C50 | sing | 1.54Å | 1.55Å | |
| C47 | C45 | sing | 1.51Å | 1.50Å | |
| N41 | C42 | sing | 1.48Å | 1.48Å | |
| N41 | C37 | sing | 1.48Å | 1.50Å | |
| N33 | C34 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.54Å | 1.55Å | |
| C52 | C50 | sing | 1.53Å | 1.56Å | |
| N23 | C34 | doub | 1.32Å | 1.34Å | Aromatic |
| C42 | C43 | sing | 1.55Å | 1.55Å | |
| C39 | C38 | sing | 1.55Å | 1.55Å | |
| C34 | O35 | sing | 1.35Å | 1.37Å | |
| C50 | C53 | sing | 1.53Å | 1.55Å | |
| C45 | O46 | doub | 1.21Å | 1.24Å | |
| C45 | N15 | sing | 1.35Å | 1.36Å | |
| C20 | N15 | sing | 1.48Å | 1.46Å | |
| C20 | C19 | sing | 1.55Å | 1.57Å | |
| C5 | C4 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O35 | C36 | sing | 1.43Å | 1.41Å | |
| N15 | C17 | sing | 1.48Å | 1.46Å | |
| C36 | C37 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C37 | C38 | sing | 1.54Å | 1.55Å | |
| C37 | C14 | sing | 1.54Å | 1.56Å | |
| C4 | C1 | trip | 1.17Å | 1.21Å | |
| C17 | C18 | sing | 1.55Å | 1.53Å | |
| C6 | F3 | sing | 1.35Å | 1.34Å | |
| C43 | F44 | sing | 1.40Å | 1.39Å | |
| C43 | C14 | sing | 1.55Å | 1.55Å | |
| C19 | C18 | sing | 1.54Å | 1.57Å | |
| C1 | H1 | sing | 1.05Å | 1.06Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C42 | H3 | sing | 1.09Å | 1.10Å | |
| C42 | H4 | sing | 1.09Å | 1.10Å | |
| C43 | H5 | sing | 1.09Å | 1.10Å | |
| C47 | H6 | sing | 1.09Å | 1.10Å | |
| C52 | H7 | sing | 1.09Å | 1.10Å | |
| C52 | H8 | sing | 1.09Å | 1.10Å | |
| C52 | H9 | sing | 1.09Å | 1.10Å | |
| C53 | H10 | sing | 1.09Å | 1.10Å | |
| C53 | H11 | sing | 1.09Å | 1.10Å | |
| C53 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.08Å | 1.08Å | |
| C7 | H28 | sing | 1.08Å | 1.08Å | |
| C8 | H29 | sing | 1.08Å | 1.08Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C39 | H34 | sing | 1.09Å | 1.10Å | |
| C39 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å | |
| C40 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C12 | C13 | 120.4° | 119.5° |
| O2 | C12 | C11 | 119.2° | 119.6° |
| C12 | O2 | H2 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.7° | 120.9° |
| C12 | C13 | C27 | 121.2° | 120.5° |
| C12 | C13 | H14 | 119.4° | 119.7° |
| C12 | C11 | C10 | 119.7° | 119.9° |
| C12 | C11 | H13 | 120.1° | 120.0° |
| C13 | C27 | C28 | 115.9° | 120.2° |
| C13 | C27 | C9 | 120.1° | 119.6° |
| C27 | C13 | H14 | 119.4° | 119.8° |
| C11 | C10 | C9 | 121.0° | 119.5° |
| C11 | C10 | C8 | 119.6° | 120.9° |
| C10 | C11 | H13 | 120.2° | 120.0° |
| C30 | N29 | C28 | 121.0° | 122.6° |
| N29 | C30 | C31 | 123.4° | 120.1° |
| N29 | C30 | H27 | 118.3° | 120.0° |
| N29 | C28 | C27 | 121.7° | 119.4° |
| N29 | C28 | C26 | 118.5° | 121.4° |
| C28 | C27 | C9 | 123.8° | 120.2° |
| C27 | C28 | C26 | 119.1° | 119.3° |
| C27 | C9 | C10 | 118.2° | 119.6° |
| C27 | C9 | C5 | 122.5° | 121.1° |
| C30 | C31 | C32 | 126.1° | 122.6° |
| C30 | C31 | C24 | 115.1° | 119.2° |
| C31 | C30 | H27 | 118.3° | 119.9° |
| C28 | C26 | C24 | 121.2° | 118.4° |
| C28 | C26 | F25 | 120.0° | 120.8° |
| C9 | C10 | C8 | 119.3° | 119.5° |
| C10 | C9 | C5 | 119.1° | 119.3° |
| C10 | C8 | C7 | 121.8° | 120.2° |
| C10 | C8 | H29 | 119.1° | 119.9° |
| C49 | O48 | C47 | 91.8° | 93.5° |
| O48 | C49 | O51 | 129.3° | 135.6° |
| O48 | C49 | C50 | 97.6° | 89.0° |
| O48 | C47 | C50 | 88.4° | 84.4° |
| O48 | C47 | C45 | 109.0° | 114.0° |
| O48 | C47 | H6 | 113.0° | 114.2° |
| C9 | C5 | C4 | 125.1° | 120.3° |
| C9 | C5 | C6 | 119.8° | 119.3° |
| C32 | C31 | C24 | 118.5° | 118.2° |
| C31 | C32 | N22 | 124.5° | 120.9° |
| C31 | C32 | N33 | 120.2° | 118.2° |
| C31 | C24 | C26 | 120.0° | 118.3° |
| C31 | C24 | N23 | 119.4° | 119.0° |
| O51 | C49 | C50 | 133.2° | 135.5° |
| N22 | C21 | C20 | 112.6° | 109.0° |
| C21 | N22 | C32 | 120.6° | 111.0° |
| C21 | N22 | C16 | 115.9° | 111.6° |
| N22 | C21 | H25 | 108.7° | 109.6° |
| N22 | C21 | H26 | 108.7° | 109.5° |
| C21 | C20 | N15 | 107.4° | 106.9° |
| C21 | C20 | C19 | 109.7° | 107.6° |
| C21 | C20 | H24 | 113.6° | 112.8° |
| C20 | C21 | H25 | 108.7° | 109.5° |
| C20 | C21 | H26 | 108.7° | 109.6° |
| C24 | C26 | F25 | 118.8° | 120.8° |
| C26 | C24 | N23 | 120.6° | 122.7° |
| N41 | C40 | C39 | 105.6° | 104.8° |
| C40 | N41 | C42 | 117.5° | 111.6° |
| C40 | N41 | C37 | 109.1° | 107.4° |
| N41 | C40 | H36 | 110.5° | 110.3° |
| N41 | C40 | H37 | 110.5° | 110.4° |
| C40 | C39 | C38 | 105.6° | 101.6° |
| C40 | C39 | H34 | 110.4° | 111.0° |
| C40 | C39 | H35 | 110.4° | 111.0° |
| C39 | C40 | H36 | 110.4° | 109.8° |
| C39 | C40 | H37 | 110.4° | 110.9° |
| C32 | N22 | C16 | 121.1° | 111.0° |
| N22 | C32 | N33 | 115.3° | 120.9° |
| N22 | C16 | C17 | 111.6° | 109.0° |
| N22 | C16 | H17 | 108.9° | 109.5° |
| N22 | C16 | H18 | 108.9° | 109.6° |
| C49 | C50 | C47 | 82.2° | 84.6° |
| C49 | C50 | C52 | 110.7° | 114.0° |
| C49 | C50 | C53 | 114.0° | 114.0° |
| C32 | N33 | C34 | 117.4° | 121.6° |
| C24 | N23 | C34 | 119.4° | 120.2° |
| C8 | C7 | C6 | 118.4° | 121.1° |
| C8 | C7 | H28 | 120.8° | 119.4° |
| C7 | C8 | H29 | 119.1° | 119.9° |
| C50 | C47 | C45 | 119.6° | 114.0° |
| C47 | C50 | C52 | 113.9° | 114.0° |
| C47 | C50 | C53 | 115.8° | 114.0° |
| C50 | C47 | H6 | 111.8° | 114.1° |
| C47 | C45 | O46 | 116.5° | 120.0° |
| C47 | C45 | N15 | 120.2° | 120.0° |
| C45 | C47 | H6 | 112.6° | 113.2° |
| C42 | N41 | C37 | 109.4° | 108.4° |
| N41 | C42 | C43 | 102.9° | 104.8° |
| N41 | C42 | H3 | 111.1° | 110.4° |
| N41 | C42 | H4 | 111.1° | 110.4° |
| N41 | C37 | C36 | 109.5° | 111.0° |
| N41 | C37 | C38 | 107.2° | 108.0° |
| N41 | C37 | C14 | 106.7° | 107.2° |
| N33 | C34 | N23 | 124.0° | 122.8° |
| N33 | C34 | O35 | 118.0° | 118.6° |
| C16 | C17 | N15 | 104.1° | 107.0° |
| C16 | C17 | C18 | 112.0° | 107.7° |
| C17 | C16 | H17 | 108.9° | 109.6° |
| C17 | C16 | H18 | 108.9° | 109.6° |
| C16 | C17 | H19 | 112.3° | 112.3° |
| C52 | C50 | C53 | 115.7° | 113.3° |
| C50 | C52 | H7 | 109.5° | 109.5° |
| C50 | C52 | H8 | 109.5° | 109.5° |
| C50 | C52 | H9 | 109.5° | 109.5° |
| N23 | C34 | O35 | 117.0° | 118.6° |
| C42 | C43 | F44 | 108.8° | 111.0° |
| C42 | C43 | C14 | 104.2° | 101.7° |
| C43 | C42 | H3 | 111.1° | 110.4° |
| C43 | C42 | H4 | 111.1° | 110.4° |
| C42 | C43 | H5 | 109.9° | 111.0° |
| C39 | C38 | C37 | 104.0° | 103.1° |
| C39 | C38 | H32 | 110.8° | 110.7° |
| C39 | C38 | H33 | 110.8° | 110.8° |
| C38 | C39 | H34 | 110.4° | 111.0° |
| C38 | C39 | H35 | 110.4° | 111.0° |
| C34 | O35 | C36 | 118.2° | 117.0° |
| C50 | C53 | H10 | 109.5° | 109.5° |
| C50 | C53 | H11 | 109.4° | 109.4° |
| C50 | C53 | H12 | 109.5° | 109.4° |
| O46 | C45 | N15 | 122.4° | 120.0° |
| C45 | N15 | C20 | 127.0° | 128.5° |
| C45 | N15 | C17 | 122.4° | 128.4° |
| N15 | C20 | C19 | 96.6° | 104.0° |
| C20 | N15 | C17 | 110.5° | 103.1° |
| N15 | C20 | H24 | 115.0° | 112.4° |
| C20 | C19 | C18 | 107.6° | 104.6° |
| C20 | C19 | H22 | 109.9° | 110.4° |
| C20 | C19 | H23 | 109.9° | 110.5° |
| C19 | C20 | H24 | 113.1° | 112.4° |
| C4 | C5 | C6 | 114.8° | 120.4° |
| C5 | C4 | C1 | 176.5° | 180.0° |
| C5 | C6 | C7 | 121.3° | 120.6° |
| C5 | C6 | F3 | 118.6° | 119.7° |
| O35 | C36 | C37 | 105.8° | 109.5° |
| O35 | C36 | H30 | 110.4° | 109.5° |
| O35 | C36 | H31 | 110.4° | 109.5° |
| N15 | C17 | C18 | 101.3° | 104.0° |
| N15 | C17 | H19 | 113.8° | 113.0° |
| C36 | C37 | C38 | 107.9° | 110.9° |
| C36 | C37 | C14 | 109.7° | 110.9° |
| C37 | C36 | H30 | 110.4° | 109.5° |
| C37 | C36 | H31 | 110.4° | 109.4° |
| C7 | C6 | F3 | 120.1° | 119.7° |
| C6 | C7 | H28 | 120.8° | 119.5° |
| C38 | C37 | C14 | 115.8° | 108.8° |
| C37 | C38 | H32 | 110.8° | 110.7° |
| C37 | C38 | H33 | 110.8° | 110.7° |
| C37 | C14 | C43 | 102.7° | 103.1° |
| C37 | C14 | H15 | 111.1° | 110.7° |
| C37 | C14 | H16 | 111.1° | 110.8° |
| C4 | C1 | H1 | 180.0° | 180.0° |
| C17 | C18 | C19 | 103.4° | 104.7° |
| C18 | C17 | H19 | 112.6° | 112.4° |
| C17 | C18 | H20 | 111.0° | 110.4° |
| C17 | C18 | H21 | 111.0° | 110.5° |
| F44 | C43 | C14 | 111.1° | 111.0° |
| F44 | C43 | H5 | 112.5° | 110.9° |
| C14 | C43 | H5 | 110.0° | 111.0° |
| C43 | C14 | H15 | 111.1° | 110.7° |
| C43 | C14 | H16 | 111.1° | 110.6° |
| C19 | C18 | H20 | 111.0° | 110.4° |
| C19 | C18 | H21 | 110.9° | 110.5° |
| C18 | C19 | H22 | 110.0° | 110.4° |
| C18 | C19 | H23 | 109.9° | 110.4° |
| H3 | C42 | H4 | 109.5° | 110.3° |
| H7 | C52 | H8 | 109.5° | 109.4° |
| H7 | C52 | H9 | 109.5° | 109.5° |
| H8 | C52 | H9 | 109.5° | 109.5° |
| H10 | C53 | H11 | 109.5° | 109.5° |
| H10 | C53 | H12 | 109.5° | 109.5° |
| H11 | C53 | H12 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 110.6° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 110.3° |
| H22 | C19 | H23 | 109.5° | 110.4° |
| H25 | C21 | H26 | 109.5° | 109.7° |
| H30 | C36 | H31 | 109.5° | 109.5° |
| H32 | C38 | H33 | 109.5° | 110.6° |
| H34 | C39 | H35 | 109.5° | 110.9° |
| H36 | C40 | H37 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C13 | C11 | 169.8° | 180.0° |
| O2 | C12 | C13 | C27 | 173.0° | 180.0° |
| O2 | C12 | C11 | C10 | 172.5° | 180.0° |
| O2 | C12 | C11 | H13 | 7.4° | 0.3° |
| O2 | C12 | C13 | H14 | 7.0° | 0.0° |
| C12 | C13 | C27 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 2.6° | 0.0° |
| C12 | C13 | C27 | C28 | 171.0° | 180.0° |
| C12 | C13 | C27 | C9 | 3.2° | 0.1° |
| C13 | C12 | O2 | H2 | 180.0° | 90.0° |
| C13 | C12 | C11 | H13 | 177.4° | 179.7° |
| C11 | C12 | C13 | C27 | 3.2° | 0.0° |
| C12 | C11 | C10 | H13 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 2.1° | 0.0° |
| C12 | C11 | C10 | C8 | 178.0° | 179.8° |
| C11 | C12 | O2 | H2 | 10.2° | 90.0° |
| C11 | C12 | C13 | H14 | 176.8° | 180.0° |
| C13 | C27 | C28 | N29 | 63.3° | 92.7° |
| C13 | C27 | C28 | C9 | 174.0° | 179.9° |
| C13 | C27 | C28 | C26 | 106.6° | 87.4° |
| C13 | C27 | C9 | C10 | 2.6° | 0.0° |
| C13 | C27 | C9 | C5 | 172.8° | 180.0° |
| C11 | C10 | C9 | C27 | 2.1° | 0.0° |
| C11 | C10 | C9 | C8 | 179.9° | 179.8° |
| C11 | C10 | C9 | C5 | 173.5° | 180.0° |
| C11 | C10 | C8 | C7 | 176.0° | 179.8° |
| C11 | C10 | C8 | H29 | 4.0° | 0.2° |
| C30 | N29 | C28 | C27 | 178.7° | 180.0° |
| N29 | C30 | C31 | H27 | 180.0° | 179.9° |
| C30 | N29 | C28 | C26 | 8.8° | 0.0° |
| N29 | C30 | C31 | C32 | 171.9° | 180.0° |
| N29 | C30 | C31 | C24 | 0.9° | 0.6° |
| N29 | C28 | C27 | C26 | 169.9° | 180.0° |
| N29 | C28 | C27 | C9 | 122.7° | 87.2° |
| C28 | N29 | C30 | C31 | 8.7° | 0.3° |
| N29 | C28 | C26 | C24 | 1.6° | 0.0° |
| N29 | C28 | C26 | F25 | 177.2° | 180.0° |
| C28 | N29 | C30 | H27 | 171.4° | 179.8° |
| C28 | C27 | C9 | C10 | 171.2° | 179.9° |
| C28 | C27 | C9 | C5 | 13.4° | 0.1° |
| C27 | C28 | C26 | C24 | 171.8° | 180.0° |
| C27 | C28 | C26 | F25 | 6.9° | 0.0° |
| C28 | C27 | C13 | H14 | 9.0° | 0.1° |
| C9 | C27 | C28 | C26 | 67.4° | 92.7° |
| C27 | C9 | C10 | C5 | 175.6° | 180.0° |
| C27 | C9 | C10 | C8 | 178.1° | 179.8° |
| C27 | C9 | C5 | C4 | 7.6° | 0.0° |
| C27 | C9 | C5 | C6 | 179.5° | 180.0° |
| C9 | C27 | C13 | H14 | 176.8° | 180.0° |
| C30 | C31 | C32 | C24 | 172.6° | 179.5° |
| C30 | C31 | C24 | C26 | 6.1° | 0.6° |
| C30 | C31 | C32 | N22 | 17.8° | 0.1° |
| C30 | C31 | C32 | N33 | 166.2° | 180.0° |
| C30 | C31 | C24 | N23 | 172.6° | 179.7° |
| C28 | C26 | C24 | C31 | 6.0° | 0.3° |
| C28 | C26 | C24 | F25 | 178.7° | 180.0° |
| C28 | C26 | C24 | N23 | 172.7° | 180.0° |
| C9 | C10 | C8 | C7 | 3.9° | 0.4° |
| C10 | C9 | C5 | C4 | 167.7° | 180.0° |
| C10 | C9 | C5 | C6 | 5.1° | 0.0° |
| C9 | C10 | C11 | H13 | 177.9° | 179.7° |
| C9 | C10 | C8 | H29 | 176.1° | 180.0° |
| C8 | C10 | C9 | C5 | 6.4° | 0.2° |
| C10 | C8 | C7 | H29 | 180.0° | 179.5° |
| C10 | C8 | C7 | C6 | 0.0° | 0.4° |
| C8 | C10 | C11 | H13 | 2.0° | 0.1° |
| C10 | C8 | C7 | H28 | 180.0° | 179.7° |
| O48 | C49 | O51 | C50 | 179.1° | 180.0° |
| C49 | O48 | C47 | C50 | 0.2° | 22.6° |
| C49 | O48 | C47 | C45 | 121.1° | 136.4° |
| O48 | C49 | C50 | C52 | 112.9° | 135.6° |
| O48 | C49 | C50 | C53 | 114.6° | 92.2° |
| C49 | O48 | C47 | H6 | 112.9° | 91.3° |
| C47 | O48 | C49 | O51 | 179.1° | 157.2° |
| O48 | C47 | C50 | C45 | 111.0° | 113.9° |
| O48 | C47 | C50 | H6 | 114.2° | 114.1° |
| O48 | C47 | C45 | H6 | 126.2° | 132.8° |
| O48 | C47 | C50 | C52 | 109.4° | 134.0° |
| O48 | C47 | C50 | C53 | 112.8° | 93.7° |
| O48 | C47 | C45 | O46 | 23.0° | 5.8° |
| O48 | C47 | C45 | N15 | 147.0° | 174.2° |
| C9 | C5 | C4 | C6 | 173.2° | 180.0° |
| C9 | C5 | C6 | C7 | 1.3° | 0.0° |
| C9 | C5 | C4 | C1 | 109.4° | 101.7° |
| C9 | C5 | C6 | F3 | 176.9° | 180.0° |
| C31 | C32 | N22 | C21 | 158.9° | 117.8° |
| C32 | C31 | C24 | C26 | 179.5° | 179.9° |
| C31 | C32 | N22 | N33 | 176.2° | 179.9° |
| C31 | C32 | N22 | C16 | 39.4° | 117.5° |
| C32 | C31 | C24 | N23 | 0.8° | 0.2° |
| C31 | C32 | N33 | C34 | 11.7° | 0.8° |
| C32 | C31 | C30 | H27 | 8.1° | 0.1° |
| C31 | C24 | C26 | N23 | 178.7° | 179.7° |
| C31 | C24 | C26 | F25 | 175.3° | 179.7° |
| C24 | C31 | C32 | N22 | 169.5° | 179.5° |
| C24 | C31 | C32 | N33 | 6.5° | 0.5° |
| C31 | C24 | N23 | C34 | 0.7° | 0.2° |
| C24 | C31 | C30 | H27 | 179.1° | 179.5° |
| O51 | C49 | C50 | C47 | 179.1° | 158.3° |
| O51 | C49 | C50 | C52 | 66.4° | 44.4° |
| O51 | C49 | C50 | C53 | 66.1° | 87.8° |
| N22 | C21 | C20 | H25 | 120.5° | 119.8° |
| N22 | C21 | C20 | H26 | 120.5° | 119.9° |
| C21 | N22 | C32 | C16 | 161.7° | 124.7° |
| C21 | N22 | C32 | N33 | 24.9° | 62.3° |
| C21 | N22 | C16 | C17 | 46.6° | 55.2° |
| N22 | C21 | C20 | N15 | 51.1° | 63.5° |
| N22 | C21 | C20 | C19 | 52.8° | 47.8° |
| C21 | N22 | C16 | H17 | 166.9° | 64.7° |
| C21 | N22 | C16 | H18 | 73.7° | 175.1° |
| N22 | C21 | C20 | H24 | 179.4° | 172.4° |
| N22 | C21 | H25 | H26 | 118.6° | 120.3° |
| C20 | C21 | N22 | C32 | 119.7° | 69.2° |
| C20 | C21 | N22 | C16 | 42.9° | 55.2° |
| C21 | C20 | N15 | C45 | 109.1° | 109.1° |
| C21 | C20 | N15 | C19 | 113.0° | 113.8° |
| C21 | C20 | N15 | H24 | 127.6° | 124.4° |
| C21 | C20 | C19 | H24 | 128.0° | 124.9° |
| C21 | C20 | N15 | C17 | 68.1° | 70.9° |
| C21 | C20 | C19 | C18 | 85.0° | 87.4° |
| C21 | C20 | C19 | H22 | 155.3° | 31.4° |
| C21 | C20 | C19 | H23 | 34.7° | 153.9° |
| C20 | C21 | H25 | H26 | 118.5° | 120.3° |
| C26 | C24 | N23 | C34 | 179.5° | 179.9° |
| F25 | C26 | C24 | N23 | 6.0° | 0.0° |
| N41 | C40 | C39 | H36 | 119.4° | 118.5° |
| N41 | C40 | C39 | H37 | 119.4° | 119.1° |
| C40 | N41 | C42 | C37 | 125.0° | 118.1° |
| C40 | N41 | C42 | C43 | 98.1° | 93.6° |
| N41 | C40 | C39 | C38 | 28.8° | 37.9° |
| C40 | N41 | C37 | C36 | 117.8° | 119.4° |
| C40 | N41 | C37 | C38 | 1.0° | 2.3° |
| C40 | N41 | C37 | C14 | 123.6° | 119.3° |
| C40 | N41 | C42 | H3 | 20.9° | 147.5° |
| C40 | N41 | C42 | H4 | 143.0° | 25.3° |
| N41 | C40 | C39 | H34 | 90.6° | 80.2° |
| N41 | C40 | C39 | H35 | 148.1° | 156.0° |
| N41 | C40 | H36 | H37 | 121.8° | 122.4° |
| C39 | C40 | N41 | C42 | 143.7° | 93.4° |
| C39 | C40 | N41 | C37 | 18.5° | 25.4° |
| C40 | C39 | C38 | H34 | 119.4° | 118.1° |
| C40 | C39 | C38 | H35 | 119.4° | 118.1° |
| C40 | C39 | C38 | C37 | 27.7° | 35.7° |
| C40 | C39 | C38 | H32 | 146.8° | 154.1° |
| C40 | C39 | C38 | H33 | 91.4° | 82.8° |
| C40 | C39 | H34 | H35 | 121.8° | 123.8° |
| C39 | C40 | H36 | H37 | 121.8° | 122.6° |
| N22 | C32 | N33 | C34 | 164.7° | 179.2° |
| C32 | N22 | C16 | C17 | 115.9° | 69.2° |
| C32 | N22 | C16 | H17 | 4.4° | 170.9° |
| C32 | N22 | C16 | H18 | 123.8° | 50.8° |
| C32 | N22 | C21 | H25 | 119.8° | 50.6° |
| C32 | N22 | C21 | H26 | 0.8° | 171.0° |
| C16 | N22 | C32 | N33 | 136.8° | 62.4° |
| N22 | C16 | C17 | H17 | 120.3° | 119.8° |
| N22 | C16 | C17 | H18 | 120.3° | 120.0° |
| N22 | C16 | C17 | N15 | 57.3° | 63.5° |
| N22 | C16 | C17 | C18 | 51.3° | 47.8° |
| N22 | C16 | H17 | H18 | 119.0° | 120.3° |
| N22 | C16 | C17 | H19 | 179.2° | 172.0° |
| C16 | N22 | C21 | H25 | 77.5° | 175.0° |
| C16 | N22 | C21 | H26 | 163.4° | 64.7° |
| C49 | C50 | C47 | C52 | 109.2° | 113.9° |
| C49 | C50 | C47 | C53 | 112.9° | 113.9° |
| C49 | C50 | C47 | C45 | 111.2° | 134.0° |
| C49 | C50 | C52 | C53 | 131.6° | 132.6° |
| C49 | C50 | C47 | H6 | 114.0° | 93.9° |
| C49 | C50 | C52 | H7 | 180.0° | 150.2° |
| C49 | C50 | C52 | H8 | 60.0° | 89.9° |
| C49 | C50 | C52 | H9 | 60.0° | 30.1° |
| C49 | C50 | C53 | H10 | 180.0° | 30.5° |
| C49 | C50 | C53 | H11 | 60.0° | 89.5° |
| C49 | C50 | C53 | H12 | 60.0° | 150.5° |
| C32 | N33 | C34 | N23 | 12.0° | 0.9° |
| C32 | N33 | C34 | O35 | 179.9° | 179.7° |
| C24 | N23 | C34 | N33 | 6.5° | 0.5° |
| C24 | N23 | C34 | O35 | 174.5° | 180.0° |
| C8 | C7 | C6 | C5 | 1.3° | 0.2° |
| C8 | C7 | C6 | H28 | 180.0° | 179.8° |
| C8 | C7 | C6 | F3 | 179.5° | 179.7° |
| C50 | C47 | C45 | H6 | 134.4° | 132.5° |
| C47 | C50 | C52 | C53 | 137.9° | 132.6° |
| C50 | C47 | C45 | O46 | 76.4° | 100.5° |
| C50 | C47 | C45 | N15 | 113.7° | 79.5° |
| C47 | C50 | C52 | H7 | 89.5° | 55.3° |
| C47 | C50 | C52 | H8 | 150.5° | 175.3° |
| C47 | C50 | C52 | H9 | 30.6° | 64.7° |
| C47 | C50 | C53 | H10 | 87.1° | 64.4° |
| C47 | C50 | C53 | H11 | 32.9° | 175.7° |
| C47 | C50 | C53 | H12 | 152.9° | 55.7° |
| C45 | C47 | C50 | C52 | 139.6° | 112.1° |
| C45 | C47 | C50 | C53 | 1.7° | 20.1° |
| C47 | C45 | O46 | N15 | 169.7° | 180.0° |
| C47 | C45 | N15 | C20 | 8.7° | 174.9° |
| C47 | C45 | N15 | C17 | 168.2° | 5.1° |
| N41 | C42 | C43 | H3 | 118.9° | 118.9° |
| N41 | C42 | C43 | H4 | 118.9° | 118.9° |
| C42 | N41 | C37 | C36 | 112.5° | 119.8° |
| C42 | N41 | C37 | C38 | 130.7° | 118.5° |
| C42 | N41 | C37 | C14 | 6.1° | 1.4° |
| N41 | C42 | C43 | F44 | 81.0° | 80.8° |
| N41 | C42 | C43 | C14 | 37.5° | 37.3° |
| N41 | C42 | H3 | H4 | 123.0° | 122.3° |
| N41 | C42 | C43 | H5 | 155.4° | 155.4° |
| C42 | N41 | C40 | H36 | 96.9° | 24.8° |
| C42 | N41 | C40 | H37 | 24.3° | 147.2° |
| C37 | N41 | C42 | C43 | 26.9° | 24.5° |
| N41 | C37 | C38 | C39 | 16.5° | 21.5° |
| N41 | C37 | C36 | O35 | 61.8° | 179.0° |
| N41 | C37 | C36 | C38 | 116.4° | 120.0° |
| N41 | C37 | C36 | C14 | 116.7° | 119.0° |
| N41 | C37 | C38 | C14 | 118.9° | 116.0° |
| N41 | C37 | C14 | C43 | 17.3° | 22.0° |
| C37 | N41 | C42 | H3 | 145.8° | 94.4° |
| C37 | N41 | C42 | H4 | 92.0° | 143.4° |
| N41 | C37 | C14 | H15 | 101.6° | 140.4° |
| N41 | C37 | C14 | H16 | 136.2° | 96.4° |
| N41 | C37 | C36 | H30 | 178.7° | 61.0° |
| N41 | C37 | C36 | H31 | 57.6° | 59.0° |
| N41 | C37 | C38 | H32 | 135.6° | 139.9° |
| N41 | C37 | C38 | H33 | 102.6° | 97.1° |
| C37 | N41 | C40 | H36 | 137.9° | 143.6° |
| C37 | N41 | C40 | H37 | 100.9° | 94.1° |
| N33 | C34 | N23 | O35 | 168.0° | 179.5° |
| N33 | C34 | O35 | C36 | 14.5° | 179.5° |
| C16 | C17 | N15 | C45 | 106.9° | 109.1° |
| C16 | C17 | N15 | C20 | 70.4° | 71.0° |
| C16 | C17 | N15 | C18 | 116.3° | 113.8° |
| C16 | C17 | N15 | H19 | 122.6° | 124.1° |
| C16 | C17 | C18 | H19 | 127.7° | 124.2° |
| C16 | C17 | C18 | C19 | 86.6° | 87.4° |
| C17 | C16 | H17 | H18 | 119.0° | 120.2° |
| C16 | C17 | C18 | H20 | 32.4° | 31.4° |
| C16 | C17 | C18 | H21 | 154.4° | 153.7° |
| C52 | C50 | C47 | H6 | 4.8° | 20.0° |
| C50 | C52 | H7 | H8 | 120.0° | 119.9° |
| C50 | C52 | H7 | H9 | 120.0° | 120.0° |
| C50 | C52 | H8 | H9 | 120.0° | 120.0° |
| C52 | C50 | C53 | H10 | 50.0° | 163.0° |
| C52 | C50 | C53 | H11 | 170.0° | 43.1° |
| C52 | C50 | C53 | H12 | 70.0° | 76.9° |
| N23 | C34 | O35 | C36 | 176.8° | 0.0° |
| C42 | C43 | C14 | C37 | 33.4° | 35.6° |
| C42 | C43 | F44 | C14 | 114.1° | 112.3° |
| C42 | C43 | F44 | H5 | 122.0° | 123.8° |
| C42 | C43 | C14 | H5 | 117.8° | 118.1° |
| C43 | C42 | H3 | H4 | 123.1° | 122.3° |
| C42 | C43 | C14 | H15 | 85.5° | 154.1° |
| C42 | C43 | C14 | H16 | 152.3° | 82.9° |
| C39 | C38 | C37 | C36 | 101.3° | 143.2° |
| C39 | C38 | C37 | H32 | 119.1° | 118.4° |
| C39 | C38 | C37 | H33 | 119.1° | 118.6° |
| C39 | C38 | C37 | C14 | 135.4° | 94.5° |
| C39 | C38 | H32 | H33 | 122.5° | 123.2° |
| C38 | C39 | H34 | H35 | 121.7° | 123.9° |
| C38 | C39 | C40 | H36 | 148.2° | 156.5° |
| C38 | C39 | C40 | H37 | 90.6° | 81.2° |
| C34 | O35 | C36 | C37 | 172.2° | 180.0° |
| C34 | O35 | C36 | H30 | 68.3° | 60.0° |
| C34 | O35 | C36 | H31 | 52.8° | 60.0° |
| C53 | C50 | C47 | H6 | 133.1° | 152.2° |
| C53 | C50 | C52 | H7 | 48.4° | 77.3° |
| C53 | C50 | C52 | H8 | 71.5° | 42.7° |
| C53 | C50 | C52 | H9 | 168.5° | 162.7° |
| C50 | C53 | H10 | H11 | 120.0° | 119.9° |
| C50 | C53 | H10 | H12 | 120.0° | 120.0° |
| C50 | C53 | H11 | H12 | 120.0° | 119.9° |
| O46 | C45 | N15 | C20 | 178.0° | 5.1° |
| O46 | C45 | N15 | C17 | 1.1° | 174.9° |
| O46 | C45 | C47 | H6 | 149.2° | 127.0° |
| C45 | N15 | C20 | C17 | 177.2° | 180.0° |
| C45 | N15 | C20 | C19 | 137.8° | 137.2° |
| C45 | N15 | C17 | C18 | 136.8° | 137.2° |
| N15 | C45 | C47 | H6 | 20.8° | 53.0° |
| C45 | N15 | C17 | H19 | 15.6° | 15.0° |
| C45 | N15 | C20 | H24 | 18.4° | 15.3° |
| N15 | C20 | C19 | H24 | 120.8° | 121.9° |
| C20 | N15 | C17 | C18 | 45.9° | 42.8° |
| N15 | C20 | C19 | C18 | 26.2° | 25.9° |
| C20 | N15 | C17 | H19 | 167.0° | 165.0° |
| N15 | C20 | C19 | H22 | 93.6° | 144.6° |
| N15 | C20 | C19 | H23 | 145.9° | 92.9° |
| N15 | C20 | C21 | H25 | 69.4° | 176.6° |
| N15 | C20 | C21 | H26 | 171.6° | 56.3° |
| C19 | C20 | N15 | C17 | 44.9° | 42.8° |
| C20 | C19 | C18 | C17 | 1.8° | 0.0° |
| C20 | C19 | C18 | H22 | 119.7° | 118.8° |
| C20 | C19 | C18 | H23 | 119.7° | 118.9° |
| C20 | C19 | C18 | H20 | 117.2° | 118.8° |
| C20 | C19 | C18 | H21 | 120.8° | 118.9° |
| C20 | C19 | H22 | H23 | 120.8° | 122.5° |
| C19 | C20 | C21 | H25 | 173.3° | 72.1° |
| C19 | C20 | C21 | H26 | 67.7° | 167.6° |
| C4 | C5 | C6 | C7 | 172.3° | 180.0° |
| C4 | C5 | C6 | F3 | 9.5° | 0.0° |
| C5 | C4 | C1 | H1 | 113.6° | 123.4° |
| C5 | C6 | C7 | F3 | 178.1° | 179.9° |
| C6 | C5 | C4 | C1 | 63.8° | 78.3° |
| C5 | C6 | C7 | H28 | 178.7° | 180.0° |
| O35 | C36 | C37 | H30 | 119.4° | 120.0° |
| O35 | C36 | C37 | H31 | 119.4° | 120.0° |
| O35 | C36 | C37 | C38 | 178.2° | 61.0° |
| O35 | C36 | C37 | C14 | 54.9° | 60.0° |
| O35 | C36 | H30 | H31 | 121.7° | 120.0° |
| N15 | C17 | C18 | H19 | 122.0° | 122.6° |
| N15 | C17 | C18 | C19 | 23.7° | 25.9° |
| N15 | C17 | C16 | H17 | 177.6° | 56.3° |
| N15 | C17 | C16 | H18 | 63.1° | 176.5° |
| N15 | C17 | C18 | H20 | 142.7° | 144.7° |
| N15 | C17 | C18 | H21 | 95.2° | 93.0° |
| C17 | N15 | C20 | H24 | 164.3° | 164.7° |
| C36 | C37 | C38 | C14 | 123.3° | 122.2° |
| C36 | C37 | C14 | C43 | 135.8° | 143.3° |
| C36 | C37 | C14 | H15 | 16.9° | 98.3° |
| C36 | C37 | C14 | H16 | 105.3° | 24.9° |
| C37 | C36 | H30 | H31 | 121.7° | 120.0° |
| C36 | C37 | C38 | H32 | 17.8° | 98.4° |
| C36 | C37 | C38 | H33 | 139.6° | 24.7° |
| C6 | C7 | C8 | H29 | 180.0° | 179.9° |
| C38 | C37 | C14 | C43 | 101.9° | 94.5° |
| C38 | C37 | C14 | H15 | 139.2° | 23.9° |
| C38 | C37 | C14 | H16 | 17.0° | 147.1° |
| C38 | C37 | C36 | H30 | 62.3° | 59.0° |
| C38 | C37 | C36 | H31 | 58.8° | 179.0° |
| C37 | C38 | H32 | H33 | 122.6° | 123.1° |
| C37 | C38 | C39 | H34 | 91.7° | 82.4° |
| C37 | C38 | C39 | H35 | 147.1° | 153.7° |
| C37 | C14 | C43 | F44 | 83.5° | 82.5° |
| C37 | C14 | C43 | H15 | 118.9° | 118.4° |
| C37 | C14 | C43 | H16 | 118.9° | 118.5° |
| C37 | C14 | C43 | H5 | 151.3° | 153.7° |
| C37 | C14 | H15 | H16 | 123.1° | 123.3° |
| C14 | C37 | C36 | H30 | 64.6° | 180.0° |
| C14 | C37 | C36 | H31 | 174.2° | 60.0° |
| C14 | C37 | C38 | H32 | 105.5° | 23.8° |
| C14 | C37 | C38 | H33 | 16.3° | 146.9° |
| C17 | C18 | C19 | H20 | 119.0° | 118.8° |
| C17 | C18 | C19 | H21 | 119.0° | 118.9° |
| C18 | C17 | C16 | H17 | 69.0° | 167.6° |
| C18 | C17 | C16 | H18 | 171.6° | 72.2° |
| C17 | C18 | H20 | H21 | 122.9° | 122.4° |
| C17 | C18 | C19 | H22 | 117.9° | 118.8° |
| C17 | C18 | C19 | H23 | 121.5° | 118.9° |
| F3 | C6 | C7 | H28 | 0.6° | 0.1° |
| F44 | C43 | C14 | H5 | 125.2° | 123.8° |
| F44 | C43 | C42 | H3 | 37.9° | 160.3° |
| F44 | C43 | C42 | H4 | 160.0° | 38.1° |
| F44 | C43 | C14 | H15 | 157.5° | 36.0° |
| F44 | C43 | C14 | H16 | 35.4° | 159.0° |
| C14 | C43 | C42 | H3 | 156.4° | 81.6° |
| C14 | C43 | C42 | H4 | 81.4° | 156.2° |
| C43 | C14 | H15 | H16 | 123.1° | 123.0° |
| C19 | C18 | C17 | H19 | 145.7° | 148.5° |
| C19 | C18 | H20 | H21 | 122.8° | 122.4° |
| C18 | C19 | H22 | H23 | 120.9° | 122.3° |
| C18 | C19 | C20 | H24 | 147.0° | 147.8° |
| H3 | C42 | C43 | H5 | 85.7° | 36.5° |
| H4 | C42 | C43 | H5 | 36.5° | 85.7° |
| H5 | C43 | C14 | H15 | 32.3° | 87.9° |
| H5 | C43 | C14 | H16 | 89.8° | 35.2° |
| H7 | C52 | H8 | H9 | 120.0° | 120.0° |
| H10 | C53 | H11 | H12 | 120.0° | 120.1° |
| H17 | C16 | C17 | H19 | 58.8° | 68.1° |
| H18 | C16 | C17 | H19 | 60.5° | 52.1° |
| H19 | C17 | C18 | H20 | 95.3° | 92.8° |
| H19 | C17 | C18 | H21 | 26.7° | 29.5° |
| H20 | C18 | C19 | H22 | 123.0° | 0.0° |
| H20 | C18 | C19 | H23 | 2.5° | 122.3° |
| H21 | C18 | C19 | H22 | 1.1° | 122.3° |
| H21 | C18 | C19 | H23 | 119.5° | 0.0° |
| H22 | C19 | C20 | H24 | 27.2° | 93.5° |
| H23 | C19 | C20 | H24 | 93.3° | 29.0° |
| H24 | C20 | C21 | H25 | 59.0° | 52.5° |
| H24 | C20 | C21 | H26 | 60.1° | 67.8° |
| H28 | C7 | C8 | H29 | 0.0° | 0.2° |
| H32 | C38 | C39 | H34 | 27.4° | 36.0° |
| H32 | C38 | C39 | H35 | 93.8° | 87.9° |
| H33 | C38 | C39 | H34 | 149.2° | 159.1° |
| H33 | C38 | C39 | H35 | 28.0° | 35.2° |
| H34 | C39 | C40 | H36 | 28.8° | 38.3° |
| H34 | C39 | C40 | H37 | 150.0° | 160.7° |
| H35 | C39 | C40 | H36 | 92.5° | 85.4° |
| H35 | C39 | C40 | H37 | 28.7° | 36.9° |
