A1I9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F5 | C4 | sing | 1.35Å | 1.32Å | |
| C35 | C33 | sing | 1.56Å | 1.54Å | |
| C35 | C27 | sing | 1.54Å | 1.56Å | |
| C40 | C39 | sing | 1.56Å | 1.58Å | |
| C40 | C41 | sing | 1.55Å | 1.57Å | |
| C39 | C38 | sing | 1.55Å | 1.55Å | |
| F34 | C33 | sing | 1.40Å | 1.37Å | |
| C28 | C27 | sing | 1.54Å | 1.56Å | |
| C28 | C29 | sing | 1.55Å | 1.55Å | |
| C1 | C2 | trip | 1.18Å | 1.21Å | |
| C33 | C32 | sing | 1.55Å | 1.53Å | |
| C4 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C27 | N31 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | sing | 1.43Å | 1.43Å | |
| C26 | O25 | sing | 1.43Å | 1.43Å | |
| C52 | C50 | sing | 1.53Å | 1.56Å | |
| C41 | N43 | sing | 1.48Å | 1.46Å | |
| C41 | C42 | sing | 1.54Å | 1.56Å | |
| C6 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| O45 | C44 | doub | 1.21Å | 1.23Å | |
| C44 | C46 | sing | 1.51Å | 1.51Å | |
| C44 | N43 | sing | 1.35Å | 1.34Å | |
| C46 | C50 | sing | 1.53Å | 1.57Å | |
| N43 | C38 | sing | 1.48Å | 1.46Å | |
| O25 | C20 | sing | 1.35Å | 1.37Å | |
| C38 | C37 | sing | 1.54Å | 1.56Å | |
| C3 | C53 | doub | 1.41Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.55Å | 1.53Å | |
| C20 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | N19 | sing | 1.33Å | 1.34Å | Aromatic |
| C50 | C48 | sing | 1.51Å | 1.50Å | |
| C50 | C51 | sing | 1.53Å | 1.53Å | |
| C48 | O47 | doub | 1.21Å | 1.31Å | |
| C48 | O49 | sing | 1.34Å | 1.21Å | |
| C32 | N31 | sing | 1.48Å | 1.48Å | |
| N21 | C22 | sing | 1.34Å | 1.34Å | Aromatic |
| N19 | C18 | doub | 1.33Å | 1.34Å | Aromatic |
| N31 | C30 | sing | 1.48Å | 1.49Å | |
| C42 | N36 | sing | 1.47Å | 1.47Å | |
| F24 | C23 | sing | 1.35Å | 1.35Å | |
| C7 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | N36 | sing | 1.38Å | 1.35Å | |
| C18 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.42Å | 1.39Å | Aromatic |
| N36 | C37 | sing | 1.47Å | 1.50Å | |
| C23 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C53 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C53 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C51 | C54 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.48Å | |
| C14 | N15 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | N15 | sing | 1.31Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.40Å | |
| C1 | H1 | sing | 1.05Å | 1.06Å | |
| C41 | H2 | sing | 1.09Å | 1.10Å | |
| C42 | H3 | sing | 1.09Å | 1.10Å | |
| C42 | H4 | sing | 1.09Å | 1.10Å | |
| C46 | H5 | sing | 1.09Å | 1.10Å | |
| C46 | H6 | sing | 1.09Å | 1.10Å | |
| C51 | H7 | sing | 1.09Å | 1.10Å | |
| C51 | H8 | sing | 1.09Å | 1.10Å | |
| C52 | H9 | sing | 1.09Å | 1.10Å | |
| C52 | H10 | sing | 1.09Å | 1.10Å | |
| C52 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| O11 | H25 | sing | 0.97Å | 0.95Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C39 | H35 | sing | 1.09Å | 1.10Å | |
| C39 | H36 | sing | 1.09Å | 1.10Å | |
| C40 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | H38 | sing | 1.09Å | 1.10Å | |
| O49 | H39 | sing | 0.97Å | 0.95Å | |
| C54 | H40 | sing | 1.09Å | 1.10Å | |
| C54 | H41 | sing | 1.09Å | 1.10Å | |
| C54 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F5 | C4 | C6 | 119.2° | 119.7° |
| F5 | C4 | C3 | 119.7° | 119.7° |
| C33 | C35 | C27 | 102.8° | 102.9° |
| C35 | C33 | F34 | 109.0° | 111.8° |
| C35 | C33 | C32 | 102.7° | 101.3° |
| C35 | C33 | H29 | 110.3° | 110.7° |
| C33 | C35 | H30 | 111.1° | 110.7° |
| C33 | C35 | H31 | 111.1° | 110.6° |
| C35 | C27 | C28 | 118.1° | 109.7° |
| C35 | C27 | C26 | 109.7° | 110.8° |
| C35 | C27 | N31 | 105.3° | 107.3° |
| C27 | C35 | H30 | 111.1° | 111.7° |
| C27 | C35 | H31 | 111.1° | 110.0° |
| C39 | C40 | C41 | 107.7° | 104.8° |
| C40 | C39 | C38 | 103.9° | 103.8° |
| C40 | C39 | H35 | 110.9° | 110.6° |
| C40 | C39 | H36 | 110.8° | 111.1° |
| C39 | C40 | H37 | 109.9° | 110.4° |
| C39 | C40 | H38 | 109.9° | 110.4° |
| C40 | C41 | N43 | 92.9° | 104.0° |
| C40 | C41 | C42 | 113.8° | 107.7° |
| C40 | C41 | H2 | 112.3° | 112.9° |
| C41 | C40 | H37 | 109.9° | 110.3° |
| C41 | C40 | H38 | 109.9° | 110.4° |
| C39 | C38 | N43 | 97.6° | 104.7° |
| C39 | C38 | C37 | 110.4° | 107.6° |
| C39 | C38 | H34 | 113.9° | 112.4° |
| C38 | C39 | H35 | 110.9° | 110.4° |
| C38 | C39 | H36 | 110.9° | 110.4° |
| F34 | C33 | C32 | 110.9° | 111.0° |
| F34 | C33 | H29 | 113.0° | 110.9° |
| C27 | C28 | C29 | 104.3° | 103.0° |
| C28 | C27 | C26 | 108.5° | 110.8° |
| C28 | C27 | N31 | 106.0° | 107.2° |
| C27 | C28 | H16 | 110.7° | 110.7° |
| C27 | C28 | H17 | 110.8° | 110.7° |
| C28 | C29 | C30 | 102.3° | 101.6° |
| C29 | C28 | H16 | 110.8° | 110.7° |
| C29 | C28 | H17 | 110.7° | 110.7° |
| C28 | C29 | H18 | 111.2° | 111.0° |
| C28 | C29 | H19 | 111.2° | 111.0° |
| C1 | C2 | C3 | 173.0° | 180.0° |
| C2 | C1 | H1 | 180.0° | 179.9° |
| C33 | C32 | N31 | 103.0° | 104.7° |
| C33 | C32 | H27 | 111.1° | 110.4° |
| C33 | C32 | H28 | 111.0° | 110.5° |
| C32 | C33 | H29 | 110.5° | 111.0° |
| C6 | C4 | C3 | 121.0° | 120.6° |
| C4 | C6 | C7 | 118.5° | 121.1° |
| C4 | C6 | H22 | 120.8° | 119.4° |
| C4 | C3 | C2 | 115.3° | 120.4° |
| C4 | C3 | C53 | 121.0° | 119.3° |
| C26 | C27 | N31 | 108.9° | 110.9° |
| C27 | C26 | O25 | 105.8° | 109.5° |
| C27 | C26 | H14 | 110.4° | 109.5° |
| C27 | C26 | H15 | 110.4° | 109.5° |
| C27 | N31 | C32 | 109.2° | 108.3° |
| C27 | N31 | C30 | 108.4° | 108.4° |
| C2 | C3 | C53 | 123.2° | 120.3° |
| C26 | O25 | C20 | 117.6° | 117.0° |
| O25 | C26 | H14 | 110.4° | 109.5° |
| O25 | C26 | H15 | 110.4° | 109.5° |
| C52 | C50 | C46 | 111.6° | 109.5° |
| C52 | C50 | C48 | 109.1° | 109.5° |
| C52 | C50 | C51 | 114.4° | 109.5° |
| C50 | C52 | H9 | 109.5° | 109.5° |
| C50 | C52 | H10 | 109.5° | 109.5° |
| C50 | C52 | H11 | 109.5° | 109.5° |
| N43 | C41 | C42 | 109.9° | 107.0° |
| C41 | N43 | C44 | 122.5° | 128.4° |
| C41 | N43 | C38 | 113.5° | 103.1° |
| N43 | C41 | H2 | 114.1° | 112.4° |
| C41 | C42 | N36 | 108.3° | 108.9° |
| C42 | C41 | H2 | 112.5° | 112.3° |
| C41 | C42 | H3 | 109.8° | 109.6° |
| C41 | C42 | H4 | 109.8° | 109.5° |
| C6 | C7 | C8 | 121.3° | 120.2° |
| C7 | C6 | H22 | 120.7° | 119.5° |
| C6 | C7 | H23 | 119.3° | 119.9° |
| O45 | C44 | C46 | 121.6° | 120.0° |
| O45 | C44 | N43 | 120.5° | 120.0° |
| C46 | C44 | N43 | 117.8° | 120.0° |
| C44 | C46 | C50 | 114.2° | 109.5° |
| C44 | C46 | H5 | 108.3° | 109.5° |
| C44 | C46 | H6 | 108.3° | 109.4° |
| C44 | N43 | C38 | 123.7° | 128.5° |
| C46 | C50 | C48 | 108.4° | 109.5° |
| C46 | C50 | C51 | 108.2° | 109.5° |
| C50 | C46 | H5 | 108.3° | 109.5° |
| C50 | C46 | H6 | 108.3° | 109.4° |
| N43 | C38 | C37 | 103.8° | 107.0° |
| N43 | C38 | H34 | 115.7° | 112.5° |
| O25 | C20 | N21 | 119.1° | 118.6° |
| O25 | C20 | N19 | 119.4° | 118.6° |
| C38 | C37 | N36 | 112.1° | 109.0° |
| C38 | C37 | H32 | 108.8° | 109.5° |
| C38 | C37 | H33 | 108.8° | 109.6° |
| C37 | C38 | H34 | 113.9° | 112.3° |
| C3 | C53 | C8 | 117.7° | 119.3° |
| C3 | C53 | C13 | 123.1° | 121.1° |
| C29 | C30 | N31 | 105.7° | 104.9° |
| C30 | C29 | H18 | 111.3° | 110.9° |
| C30 | C29 | H19 | 111.2° | 111.0° |
| C29 | C30 | H20 | 110.4° | 110.4° |
| C29 | C30 | H21 | 110.4° | 110.3° |
| N21 | C20 | N19 | 121.5° | 122.8° |
| C20 | N21 | C22 | 120.4° | 120.3° |
| C20 | N19 | C18 | 120.9° | 121.5° |
| C48 | C50 | C51 | 104.8° | 109.5° |
| C50 | C48 | O47 | 122.2° | 120.0° |
| C50 | C48 | O49 | 119.2° | 120.0° |
| C50 | C51 | C54 | 106.9° | 109.5° |
| C50 | C51 | H7 | 110.1° | 109.5° |
| C50 | C51 | H8 | 110.1° | 109.5° |
| O47 | C48 | O49 | 118.5° | 120.0° |
| C48 | O49 | H39 | 109.5° | 117.0° |
| C32 | N31 | C30 | 117.8° | 109.7° |
| N31 | C32 | H27 | 111.0° | 110.4° |
| N31 | C32 | H28 | 111.0° | 110.3° |
| N21 | C22 | C23 | 118.6° | 122.8° |
| N21 | C22 | C17 | 120.3° | 119.0° |
| N19 | C18 | N36 | 115.0° | 120.9° |
| N19 | C18 | C17 | 119.2° | 118.2° |
| N31 | C30 | H20 | 110.4° | 110.4° |
| N31 | C30 | H21 | 110.4° | 110.5° |
| C42 | N36 | C18 | 121.3° | 111.0° |
| C42 | N36 | C37 | 115.0° | 111.6° |
| N36 | C42 | H3 | 109.8° | 109.6° |
| N36 | C42 | H4 | 109.7° | 109.6° |
| F24 | C23 | C22 | 118.8° | 120.8° |
| F24 | C23 | C14 | 122.1° | 120.8° |
| C7 | C8 | C53 | 120.4° | 119.5° |
| C7 | C8 | C9 | 118.3° | 121.0° |
| C8 | C7 | H23 | 119.3° | 119.9° |
| N36 | C18 | C17 | 125.4° | 120.9° |
| C18 | N36 | C37 | 122.5° | 111.0° |
| C18 | C17 | C22 | 117.6° | 118.2° |
| C18 | C17 | C16 | 125.5° | 122.6° |
| C23 | C22 | C17 | 121.1° | 118.2° |
| C22 | C23 | C14 | 119.0° | 118.4° |
| C22 | C17 | C16 | 116.6° | 119.2° |
| N36 | C37 | H32 | 108.8° | 109.6° |
| N36 | C37 | H33 | 108.8° | 109.6° |
| C23 | C14 | C13 | 118.0° | 119.3° |
| C23 | C14 | N15 | 118.4° | 121.4° |
| C17 | C16 | N15 | 121.0° | 120.2° |
| C17 | C16 | H13 | 119.5° | 119.9° |
| C8 | C53 | C13 | 119.2° | 119.6° |
| C53 | C8 | C9 | 121.2° | 119.5° |
| C53 | C13 | C14 | 124.0° | 120.2° |
| C53 | C13 | C12 | 120.4° | 119.5° |
| C54 | C51 | H7 | 110.1° | 109.5° |
| C54 | C51 | H8 | 110.1° | 109.4° |
| C51 | C54 | H40 | 109.5° | 109.5° |
| C51 | C54 | H41 | 109.5° | 109.4° |
| C51 | C54 | H42 | 109.5° | 109.5° |
| C8 | C9 | C10 | 118.9° | 120.0° |
| C8 | C9 | H24 | 120.5° | 120.0° |
| C13 | C14 | N15 | 122.2° | 119.3° |
| C14 | C13 | C12 | 114.3° | 120.2° |
| C14 | N15 | C16 | 122.3° | 122.6° |
| N15 | C16 | H13 | 119.5° | 119.9° |
| C13 | C12 | C10 | 120.3° | 120.6° |
| C13 | C12 | H12 | 119.9° | 119.7° |
| C9 | C10 | C12 | 120.0° | 120.8° |
| C9 | C10 | O11 | 119.0° | 119.6° |
| C10 | C9 | H24 | 120.6° | 120.0° |
| C12 | C10 | O11 | 120.9° | 119.6° |
| C10 | C12 | H12 | 119.8° | 119.7° |
| C10 | O11 | H25 | 109.5° | 114.0° |
| H3 | C42 | H4 | 109.5° | 109.7° |
| H5 | C46 | H6 | 109.5° | 109.5° |
| H7 | C51 | H8 | 109.5° | 109.5° |
| H9 | C52 | H10 | 109.5° | 109.4° |
| H9 | C52 | H11 | 109.5° | 109.5° |
| H10 | C52 | H11 | 109.5° | 109.4° |
| H14 | C26 | H15 | 109.5° | 109.4° |
| H16 | C28 | H17 | 109.5° | 110.7° |
| H18 | C29 | H19 | 109.5° | 111.0° |
| H20 | C30 | H21 | 109.5° | 110.3° |
| H27 | C32 | H28 | 109.5° | 110.4° |
| H30 | C35 | H31 | 109.5° | 110.7° |
| H32 | C37 | H33 | 109.5° | 109.5° |
| H35 | C39 | H36 | 109.5° | 110.4° |
| H37 | C40 | H38 | 109.5° | 110.5° |
| H40 | C54 | H41 | 109.4° | 109.5° |
| H40 | C54 | H42 | 109.5° | 109.5° |
| H41 | C54 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F5 | C4 | C6 | C3 | 176.7° | 180.0° |
| F5 | C4 | C3 | C2 | 5.8° | 0.0° |
| F5 | C4 | C6 | C7 | 176.0° | 180.0° |
| F5 | C4 | C3 | C53 | 177.8° | 179.7° |
| F5 | C4 | C6 | H22 | 4.0° | 0.1° |
| C33 | C35 | C27 | H30 | 118.9° | 118.7° |
| C33 | C35 | C27 | H31 | 118.9° | 117.9° |
| C35 | C33 | F34 | C32 | 112.4° | 112.3° |
| C35 | C33 | F34 | H29 | 122.9° | 124.0° |
| C33 | C35 | C27 | C28 | 97.9° | 93.9° |
| C35 | C33 | C32 | H29 | 117.6° | 117.5° |
| C33 | C35 | C27 | C26 | 137.1° | 143.4° |
| C33 | C35 | C27 | N31 | 20.1° | 22.3° |
| C35 | C33 | C32 | N31 | 40.7° | 38.3° |
| C35 | C33 | C32 | H27 | 78.3° | 157.1° |
| C35 | C33 | C32 | H28 | 159.6° | 80.5° |
| C33 | C35 | H30 | H31 | 123.1° | 123.1° |
| C27 | C35 | C33 | F34 | 80.5° | 81.9° |
| C35 | C27 | C28 | C26 | 125.5° | 122.7° |
| C35 | C27 | C28 | N31 | 117.7° | 116.2° |
| C35 | C27 | C28 | C29 | 138.3° | 138.9° |
| C27 | C35 | C33 | C32 | 37.2° | 36.3° |
| C35 | C27 | C26 | N31 | 114.8° | 119.0° |
| C35 | C27 | C26 | O25 | 47.1° | 61.0° |
| C35 | C27 | N31 | C32 | 5.2° | 1.7° |
| C35 | C27 | N31 | C30 | 124.4° | 117.2° |
| C35 | C27 | C26 | H14 | 166.5° | 59.1° |
| C35 | C27 | C26 | H15 | 72.3° | 179.0° |
| C35 | C27 | C28 | H16 | 19.1° | 20.4° |
| C35 | C27 | C28 | H17 | 102.6° | 102.8° |
| C27 | C35 | C33 | H29 | 155.0° | 154.0° |
| C27 | C35 | H30 | H31 | 123.1° | 123.0° |
| C39 | C40 | C41 | H37 | 119.7° | 118.9° |
| C39 | C40 | C41 | H38 | 119.7° | 118.8° |
| C40 | C39 | C38 | H35 | 119.1° | 118.6° |
| C40 | C39 | C38 | H36 | 119.1° | 119.1° |
| C39 | C40 | C41 | N43 | 30.5° | 25.9° |
| C39 | C40 | C41 | C42 | 82.7° | 87.4° |
| C40 | C39 | C38 | N43 | 21.3° | 25.9° |
| C40 | C39 | C38 | C37 | 86.5° | 87.6° |
| C39 | C40 | C41 | H2 | 148.1° | 148.1° |
| C40 | C39 | C38 | H34 | 143.8° | 148.3° |
| C40 | C39 | H35 | H36 | 122.6° | 123.3° |
| C39 | C40 | H37 | H38 | 120.8° | 122.4° |
| C41 | C40 | C39 | C38 | 6.2° | 0.1° |
| C40 | C41 | N43 | C42 | 116.6° | 113.8° |
| C40 | C41 | N43 | H2 | 116.0° | 122.5° |
| C40 | C41 | C42 | H2 | 129.1° | 125.0° |
| C40 | C41 | N43 | C44 | 122.4° | 137.1° |
| C40 | C41 | N43 | C38 | 50.9° | 42.8° |
| C40 | C41 | C42 | N36 | 49.3° | 47.7° |
| C40 | C41 | C42 | H3 | 169.1° | 167.6° |
| C40 | C41 | C42 | H4 | 70.5° | 72.1° |
| C41 | C40 | C39 | H35 | 112.9° | 118.5° |
| C41 | C40 | C39 | H36 | 125.3° | 118.6° |
| C41 | C40 | H37 | H38 | 120.8° | 122.3° |
| C39 | C38 | N43 | C41 | 48.8° | 43.1° |
| C39 | C38 | N43 | C44 | 124.4° | 136.9° |
| C39 | C38 | N43 | C37 | 113.3° | 114.0° |
| C39 | C38 | N43 | H34 | 121.2° | 122.3° |
| C39 | C38 | C37 | H34 | 129.7° | 124.2° |
| C39 | C38 | C37 | N36 | 47.4° | 48.5° |
| C39 | C38 | C37 | H32 | 72.9° | 168.4° |
| C39 | C38 | C37 | H33 | 167.8° | 71.4° |
| C38 | C39 | H35 | H36 | 122.6° | 122.4° |
| C38 | C39 | C40 | H37 | 113.6° | 118.8° |
| C38 | C39 | C40 | H38 | 125.9° | 118.8° |
| F34 | C33 | C32 | H29 | 126.1° | 123.7° |
| F34 | C33 | C32 | N31 | 75.6° | 80.5° |
| F34 | C33 | C32 | H27 | 165.4° | 38.3° |
| F34 | C33 | C32 | H28 | 43.3° | 160.7° |
| F34 | C33 | C35 | H30 | 38.4° | 158.7° |
| F34 | C33 | C35 | H31 | 160.5° | 35.6° |
| C27 | C28 | C29 | H16 | 119.2° | 118.4° |
| C27 | C28 | C29 | H17 | 119.2° | 118.4° |
| C28 | C27 | C26 | N31 | 114.9° | 118.9° |
| C28 | C27 | C26 | O25 | 177.4° | 61.1° |
| C27 | C28 | C29 | C30 | 34.0° | 35.9° |
| C28 | C27 | N31 | C32 | 131.1° | 119.6° |
| C28 | C27 | N31 | C30 | 1.5° | 0.6° |
| C28 | C27 | C26 | H14 | 63.2° | 178.9° |
| C28 | C27 | C26 | H15 | 58.0° | 58.9° |
| C27 | C28 | H16 | H17 | 122.4° | 123.2° |
| C27 | C28 | C29 | H18 | 152.8° | 153.9° |
| C27 | C28 | C29 | H19 | 84.9° | 82.2° |
| C28 | C27 | C35 | H30 | 21.0° | 147.4° |
| C28 | C27 | C35 | H31 | 143.1° | 24.0° |
| C29 | C28 | C27 | C26 | 96.2° | 98.5° |
| C29 | C28 | C27 | N31 | 20.6° | 22.6° |
| C28 | C29 | C30 | H18 | 118.8° | 118.1° |
| C28 | C29 | C30 | H19 | 118.8° | 118.1° |
| C28 | C29 | C30 | N31 | 35.5° | 37.1° |
| C29 | C28 | H16 | H17 | 122.4° | 123.2° |
| C28 | C29 | H18 | H19 | 123.3° | 123.9° |
| C28 | C29 | C30 | H20 | 83.9° | 81.8° |
| C28 | C29 | C30 | H21 | 154.9° | 156.1° |
| C1 | C2 | C3 | C4 | 80.1° | 98.7° |
| C1 | C2 | C3 | C53 | 91.7° | 81.6° |
| C33 | C32 | N31 | C27 | 28.7° | 25.4° |
| C33 | C32 | N31 | H27 | 119.0° | 118.8° |
| C33 | C32 | N31 | H28 | 118.9° | 118.9° |
| C33 | C32 | N31 | C30 | 95.5° | 92.8° |
| C33 | C32 | H27 | H28 | 123.0° | 122.4° |
| C32 | C33 | C35 | H30 | 156.1° | 83.1° |
| C32 | C33 | C35 | H31 | 81.8° | 153.8° |
| C6 | C4 | C3 | C2 | 170.8° | 180.0° |
| C4 | C6 | C7 | H22 | 180.0° | 179.9° |
| C6 | C4 | C3 | C53 | 1.2° | 0.3° |
| C4 | C6 | C7 | C8 | 2.3° | 0.3° |
| C4 | C6 | C7 | H23 | 177.6° | 179.9° |
| C4 | C3 | C2 | C53 | 171.8° | 179.7° |
| C3 | C4 | C6 | C7 | 0.7° | 0.0° |
| C4 | C3 | C53 | C8 | 1.4° | 0.3° |
| C4 | C3 | C53 | C13 | 179.4° | 179.7° |
| C3 | C4 | C6 | H22 | 179.3° | 179.9° |
| C27 | C26 | O25 | H14 | 119.4° | 120.0° |
| C27 | C26 | O25 | H15 | 119.4° | 120.0° |
| C27 | C26 | O25 | C20 | 167.7° | 180.0° |
| C26 | C27 | N31 | C32 | 112.4° | 119.4° |
| C26 | C27 | N31 | C30 | 118.1° | 121.7° |
| C27 | C26 | H14 | H15 | 121.7° | 120.0° |
| C26 | C27 | C28 | H16 | 144.6° | 143.1° |
| C26 | C27 | C28 | H17 | 22.9° | 19.9° |
| C26 | C27 | C35 | H30 | 104.0° | 24.7° |
| C26 | C27 | C35 | H31 | 18.2° | 98.7° |
| N31 | C27 | C26 | O25 | 67.7° | 180.0° |
| C27 | N31 | C30 | C29 | 23.4° | 23.8° |
| C27 | N31 | C32 | C30 | 124.2° | 118.1° |
| N31 | C27 | C26 | H14 | 51.8° | 59.9° |
| N31 | C27 | C26 | H15 | 172.9° | 60.0° |
| N31 | C27 | C28 | H16 | 98.6° | 95.8° |
| N31 | C27 | C28 | H17 | 139.7° | 141.0° |
| C27 | N31 | C30 | H20 | 96.0° | 95.0° |
| C27 | N31 | C30 | H21 | 142.9° | 142.7° |
| C27 | N31 | C32 | H27 | 90.3° | 144.2° |
| C27 | N31 | C32 | H28 | 147.6° | 93.5° |
| N31 | C27 | C35 | H30 | 139.0° | 96.5° |
| N31 | C27 | C35 | H31 | 98.9° | 140.1° |
| C2 | C3 | C53 | C8 | 169.9° | 180.0° |
| C2 | C3 | C53 | C13 | 8.1° | 0.0° |
| C3 | C2 | C1 | H1 | 127.3° | 134.5° |
| C26 | O25 | C20 | N21 | 176.9° | 0.0° |
| C26 | O25 | C20 | N19 | 4.4° | 179.2° |
| O25 | C26 | H14 | H15 | 121.7° | 120.0° |
| C52 | C50 | C46 | C44 | 67.0° | 60.0° |
| C52 | C50 | C46 | C48 | 120.2° | 120.0° |
| C52 | C50 | C46 | C51 | 126.7° | 120.0° |
| C52 | C50 | C48 | C51 | 122.9° | 120.0° |
| C52 | C50 | C48 | O47 | 34.6° | 120.0° |
| C52 | C50 | C48 | O49 | 148.5° | 60.0° |
| C52 | C50 | C51 | C54 | 2.6° | 179.9° |
| C52 | C50 | C46 | H5 | 172.3° | 180.0° |
| C52 | C50 | C46 | H6 | 53.7° | 60.0° |
| C52 | C50 | C51 | H7 | 117.0° | 60.0° |
| C52 | C50 | C51 | H8 | 122.2° | 60.0° |
| C50 | C52 | H9 | H10 | 120.0° | 120.0° |
| C50 | C52 | H9 | H11 | 120.0° | 120.0° |
| C50 | C52 | H10 | H11 | 120.0° | 120.0° |
| N43 | C41 | C42 | H2 | 128.3° | 123.7° |
| C41 | N43 | C44 | O45 | 5.5° | 0.1° |
| C41 | N43 | C44 | C46 | 172.2° | 180.0° |
| C41 | N43 | C44 | C38 | 172.6° | 179.9° |
| C41 | N43 | C38 | C37 | 64.4° | 71.0° |
| N43 | C41 | C42 | N36 | 53.4° | 63.6° |
| N43 | C41 | C42 | H3 | 66.5° | 56.3° |
| N43 | C41 | C42 | H4 | 173.2° | 176.6° |
| C41 | N43 | C38 | H34 | 170.1° | 165.3° |
| N43 | C41 | C40 | H37 | 89.2° | 144.8° |
| N43 | C41 | C40 | H38 | 150.2° | 92.9° |
| C42 | C41 | N43 | C44 | 121.0° | 109.1° |
| C42 | C41 | N43 | C38 | 65.7° | 71.0° |
| C41 | C42 | N36 | H3 | 119.8° | 119.9° |
| C41 | C42 | N36 | H4 | 119.8° | 119.8° |
| C41 | C42 | N36 | C18 | 118.2° | 69.2° |
| C41 | C42 | N36 | C37 | 49.7° | 55.3° |
| C41 | C42 | H3 | H4 | 120.5° | 120.3° |
| C42 | C41 | C40 | H37 | 157.5° | 31.5° |
| C42 | C41 | C40 | H38 | 37.0° | 153.8° |
| C6 | C7 | C8 | H23 | 180.0° | 179.6° |
| C6 | C7 | C8 | C53 | 2.1° | 0.3° |
| C6 | C7 | C8 | C9 | 179.0° | 179.7° |
| O45 | C44 | C46 | N43 | 177.7° | 179.9° |
| O45 | C44 | C46 | C50 | 30.8° | 0.1° |
| O45 | C44 | N43 | C38 | 178.2° | 180.0° |
| O45 | C44 | C46 | H5 | 151.5° | 120.0° |
| O45 | C44 | C46 | H6 | 89.9° | 120.0° |
| C44 | C46 | C50 | H5 | 120.7° | 120.0° |
| C44 | C46 | C50 | H6 | 120.7° | 120.0° |
| C46 | C44 | N43 | C38 | 0.5° | 0.1° |
| C44 | C46 | C50 | C48 | 172.8° | 180.0° |
| C44 | C46 | C50 | C51 | 59.7° | 60.0° |
| C44 | C46 | H5 | H6 | 117.9° | 120.0° |
| N43 | C44 | C46 | C50 | 151.5° | 180.0° |
| C44 | N43 | C38 | C37 | 122.4° | 109.1° |
| C44 | N43 | C41 | H2 | 6.4° | 14.6° |
| N43 | C44 | C46 | H5 | 30.9° | 59.9° |
| N43 | C44 | C46 | H6 | 87.8° | 60.1° |
| C44 | N43 | C38 | H34 | 3.2° | 14.6° |
| C46 | C50 | C48 | C51 | 115.4° | 120.0° |
| C46 | C50 | C48 | O47 | 156.3° | 0.0° |
| C46 | C50 | C48 | O49 | 26.8° | 180.0° |
| C46 | C50 | C51 | C54 | 127.7° | 60.0° |
| C50 | C46 | H5 | H6 | 117.9° | 120.0° |
| C46 | C50 | C51 | H7 | 8.1° | 180.0° |
| C46 | C50 | C51 | H8 | 112.7° | 60.0° |
| C46 | C50 | C52 | H9 | 180.0° | 60.0° |
| C46 | C50 | C52 | H10 | 60.0° | 180.0° |
| C46 | C50 | C52 | H11 | 60.0° | 60.0° |
| N43 | C38 | C37 | H34 | 126.7° | 123.8° |
| N43 | C38 | C37 | N36 | 56.2° | 63.5° |
| C38 | N43 | C41 | H2 | 166.9° | 165.3° |
| N43 | C38 | C37 | H32 | 176.6° | 56.4° |
| N43 | C38 | C37 | H33 | 64.1° | 176.6° |
| N43 | C38 | C39 | H35 | 140.4° | 92.6° |
| N43 | C38 | C39 | H36 | 97.8° | 145.0° |
| O25 | C20 | N21 | N19 | 178.6° | 179.1° |
| O25 | C20 | N21 | C22 | 176.1° | 179.9° |
| O25 | C20 | N19 | C18 | 179.2° | 179.7° |
| C20 | O25 | C26 | H14 | 48.2° | 60.0° |
| C20 | O25 | C26 | H15 | 72.9° | 60.0° |
| C38 | C37 | N36 | C42 | 53.8° | 55.2° |
| C38 | C37 | N36 | C18 | 113.9° | 69.2° |
| C38 | C37 | N36 | H32 | 120.4° | 119.8° |
| C38 | C37 | N36 | H33 | 120.4° | 119.9° |
| C38 | C37 | H32 | H33 | 118.8° | 120.2° |
| C37 | C38 | C39 | H35 | 32.6° | 153.8° |
| C37 | C38 | C39 | H36 | 154.4° | 31.5° |
| C3 | C53 | C8 | C7 | 0.2° | 0.0° |
| C3 | C53 | C8 | C13 | 178.1° | 180.0° |
| C3 | C53 | C8 | C9 | 177.0° | 180.0° |
| C3 | C53 | C13 | C14 | 14.6° | 0.0° |
| C3 | C53 | C13 | C12 | 179.4° | 180.0° |
| C29 | C30 | N31 | C32 | 148.0° | 141.9° |
| C29 | C30 | N31 | H20 | 119.4° | 118.9° |
| C29 | C30 | N31 | H21 | 119.4° | 118.9° |
| C30 | C29 | C28 | H16 | 85.2° | 82.5° |
| C30 | C29 | C28 | H17 | 153.1° | 154.2° |
| C30 | C29 | H18 | H19 | 123.4° | 123.9° |
| C29 | C30 | H20 | H21 | 121.7° | 122.2° |
| N21 | C20 | N19 | C18 | 0.6° | 0.6° |
| C20 | N21 | C22 | C23 | 178.8° | 179.4° |
| C20 | N21 | C22 | C17 | 3.9° | 0.4° |
| N19 | C20 | N21 | C22 | 2.5° | 0.8° |
| C20 | N19 | C18 | N36 | 170.5° | 180.0° |
| C20 | N19 | C18 | C17 | 2.1° | 0.0° |
| C50 | C48 | O47 | O49 | 176.9° | 180.0° |
| C48 | C50 | C51 | C54 | 116.8° | 60.0° |
| C48 | C50 | C46 | H5 | 52.2° | 60.0° |
| C48 | C50 | C46 | H6 | 66.5° | 60.0° |
| C48 | C50 | C51 | H7 | 123.5° | 60.0° |
| C48 | C50 | C51 | H8 | 2.8° | 180.0° |
| C48 | C50 | C52 | H9 | 60.3° | 180.0° |
| C48 | C50 | C52 | H10 | 59.7° | 60.0° |
| C48 | C50 | C52 | H11 | 179.7° | 60.0° |
| C50 | C48 | O49 | H39 | 177.0° | 180.0° |
| C51 | C50 | C48 | O47 | 88.3° | 120.0° |
| C51 | C50 | C48 | O49 | 88.6° | 60.0° |
| C50 | C51 | C54 | H7 | 119.6° | 120.0° |
| C50 | C51 | C54 | H8 | 119.6° | 120.0° |
| C51 | C50 | C46 | H5 | 61.0° | 60.0° |
| C51 | C50 | C46 | H6 | 179.6° | 180.0° |
| C50 | C51 | H7 | H8 | 121.2° | 120.0° |
| C51 | C50 | C52 | H9 | 56.7° | 60.0° |
| C51 | C50 | C52 | H10 | 176.7° | 60.0° |
| C51 | C50 | C52 | H11 | 63.3° | 180.0° |
| C50 | C51 | C54 | H40 | 180.0° | 60.0° |
| C50 | C51 | C54 | H41 | 60.0° | 60.0° |
| C50 | C51 | C54 | H42 | 60.0° | 179.9° |
| O47 | C48 | O49 | H39 | 0.0° | 0.0° |
| C32 | N31 | C30 | H20 | 28.7° | 23.0° |
| C32 | N31 | C30 | H21 | 92.5° | 99.2° |
| N31 | C32 | H27 | H28 | 123.0° | 122.3° |
| N31 | C32 | C33 | H29 | 158.3° | 155.8° |
| N21 | C22 | C23 | F24 | 3.0° | 0.1° |
| N21 | C22 | C17 | C18 | 2.3° | 0.1° |
| N21 | C22 | C23 | C17 | 177.2° | 179.9° |
| N21 | C22 | C23 | C14 | 178.8° | 179.9° |
| N21 | C22 | C17 | C16 | 176.6° | 179.8° |
| N19 | C18 | N36 | C42 | 143.9° | 63.0° |
| N19 | C18 | N36 | C17 | 172.1° | 180.0° |
| N19 | C18 | C17 | C22 | 0.6° | 0.3° |
| N19 | C18 | N36 | C37 | 23.0° | 61.8° |
| N19 | C18 | C17 | C16 | 173.0° | 180.0° |
| N31 | C30 | C29 | H18 | 154.3° | 155.1° |
| N31 | C30 | C29 | H19 | 83.3° | 81.0° |
| N31 | C30 | H20 | H21 | 121.7° | 122.3° |
| C30 | N31 | C32 | H27 | 145.5° | 26.1° |
| C30 | N31 | C32 | H28 | 23.4° | 148.4° |
| C42 | N36 | C18 | C37 | 166.9° | 124.8° |
| C42 | N36 | C18 | C17 | 28.2° | 116.9° |
| N36 | C42 | C41 | H2 | 178.3° | 172.7° |
| N36 | C42 | H3 | H4 | 120.5° | 120.3° |
| C42 | N36 | C37 | H32 | 174.2° | 64.6° |
| C42 | N36 | C37 | H33 | 66.6° | 175.2° |
| F24 | C23 | C22 | C14 | 178.3° | 180.0° |
| F24 | C23 | C22 | C17 | 174.2° | 179.9° |
| F24 | C23 | C14 | C13 | 8.6° | 0.0° |
| F24 | C23 | C14 | N15 | 175.5° | 179.7° |
| C7 | C8 | C53 | C9 | 176.8° | 180.0° |
| C7 | C8 | C53 | C13 | 177.9° | 180.0° |
| C7 | C8 | C9 | C10 | 177.7° | 180.0° |
| C8 | C7 | C6 | H22 | 177.7° | 179.8° |
| C7 | C8 | C9 | H24 | 2.3° | 0.1° |
| N36 | C18 | C17 | C22 | 171.2° | 179.7° |
| N36 | C18 | C17 | C16 | 15.2° | 0.0° |
| C18 | N36 | C42 | H3 | 122.0° | 171.0° |
| C18 | N36 | C42 | H4 | 1.6° | 50.6° |
| C18 | N36 | C37 | H32 | 6.5° | 170.9° |
| C18 | N36 | C37 | H33 | 125.7° | 50.7° |
| C18 | C17 | C22 | C23 | 179.5° | 179.9° |
| C18 | C17 | C22 | C16 | 174.2° | 179.7° |
| C17 | C18 | N36 | C37 | 164.9° | 118.3° |
| C18 | C17 | C16 | N15 | 172.0° | 180.0° |
| C18 | C17 | C16 | H13 | 8.0° | 0.0° |
| C23 | C22 | C17 | C16 | 6.3° | 0.4° |
| C22 | C23 | C14 | C13 | 173.2° | 180.0° |
| C22 | C23 | C14 | N15 | 6.3° | 0.3° |
| C17 | C22 | C23 | C14 | 4.0° | 0.1° |
| C22 | C17 | C16 | N15 | 1.7° | 0.4° |
| C22 | C17 | C16 | H13 | 178.3° | 179.7° |
| C37 | N36 | C42 | H3 | 70.2° | 64.6° |
| C37 | N36 | C42 | H4 | 169.5° | 175.1° |
| N36 | C37 | H32 | H33 | 118.8° | 120.3° |
| N36 | C37 | C38 | H34 | 177.1° | 172.6° |
| C23 | C14 | C13 | C53 | 66.0° | 107.7° |
| C23 | C14 | C13 | N15 | 166.3° | 179.7° |
| C23 | C14 | N15 | C16 | 14.7° | 0.3° |
| C23 | C14 | C13 | C12 | 100.9° | 72.3° |
| C17 | C16 | N15 | C14 | 12.6° | 0.1° |
| C17 | C16 | N15 | H13 | 180.0° | 179.9° |
| C8 | C53 | C13 | C14 | 167.4° | 180.0° |
| C8 | C53 | C13 | C12 | 1.4° | 0.0° |
| C53 | C8 | C9 | C10 | 0.8° | 0.0° |
| C53 | C8 | C7 | H23 | 177.9° | 179.9° |
| C53 | C8 | C9 | H24 | 179.2° | 180.0° |
| C13 | C53 | C8 | C9 | 1.1° | 0.0° |
| C53 | C13 | C14 | C12 | 166.8° | 180.0° |
| C53 | C13 | C14 | N15 | 127.7° | 72.0° |
| C53 | C13 | C12 | C10 | 4.1° | 0.1° |
| C53 | C13 | C12 | H12 | 175.9° | 180.0° |
| C54 | C51 | H7 | H8 | 121.1° | 120.0° |
| C51 | C54 | H40 | H41 | 120.0° | 120.0° |
| C51 | C54 | H40 | H42 | 120.0° | 120.1° |
| C51 | C54 | H41 | H42 | 120.0° | 119.9° |
| C8 | C9 | C10 | H24 | 180.0° | 179.9° |
| C8 | C9 | C10 | C12 | 2.0° | 0.1° |
| C8 | C9 | C10 | O11 | 174.6° | 180.0° |
| C9 | C8 | C7 | H23 | 1.0° | 0.1° |
| C13 | C14 | N15 | C16 | 179.0° | 180.0° |
| C14 | C13 | C12 | C10 | 171.4° | 180.0° |
| C14 | C13 | C12 | H12 | 8.6° | 0.1° |
| N15 | C14 | C13 | C12 | 65.5° | 108.0° |
| C14 | N15 | C16 | H13 | 167.4° | 180.0° |
| C13 | C12 | C10 | C9 | 4.4° | 0.1° |
| C13 | C12 | C10 | H12 | 180.0° | 179.9° |
| C13 | C12 | C10 | O11 | 172.0° | 180.0° |
| C9 | C10 | C12 | O11 | 176.5° | 179.9° |
| C9 | C10 | C12 | H12 | 175.6° | 180.0° |
| C9 | C10 | O11 | H25 | 180.0° | 90.1° |
| C12 | C10 | C9 | H24 | 178.0° | 180.0° |
| C12 | C10 | O11 | H25 | 3.5° | 90.0° |
| O11 | C10 | C12 | H12 | 7.9° | 0.1° |
| O11 | C10 | C9 | H24 | 5.4° | 0.1° |
| H2 | C41 | C42 | H3 | 61.8° | 67.5° |
| H2 | C41 | C42 | H4 | 58.5° | 52.9° |
| H2 | C41 | C40 | H37 | 28.4° | 93.1° |
| H2 | C41 | C40 | H38 | 92.2° | 29.2° |
| H7 | C51 | C54 | H40 | 60.4° | 180.0° |
| H7 | C51 | C54 | H41 | 179.6° | 60.0° |
| H7 | C51 | C54 | H42 | 59.6° | 59.9° |
| H8 | C51 | C54 | H40 | 60.4° | 60.0° |
| H8 | C51 | C54 | H41 | 59.6° | 180.0° |
| H8 | C51 | C54 | H42 | 179.6° | 60.1° |
| H9 | C52 | H10 | H11 | 120.0° | 119.9° |
| H16 | C28 | C29 | H18 | 33.7° | 35.5° |
| H16 | C28 | C29 | H19 | 156.0° | 159.4° |
| H17 | C28 | C29 | H18 | 88.0° | 87.7° |
| H17 | C28 | C29 | H19 | 34.3° | 36.2° |
| H18 | C29 | C30 | H20 | 34.9° | 36.3° |
| H18 | C29 | C30 | H21 | 86.2° | 85.9° |
| H19 | C29 | C30 | H20 | 157.3° | 160.1° |
| H19 | C29 | C30 | H21 | 36.1° | 38.0° |
| H22 | C6 | C7 | H23 | 2.3° | 0.2° |
| H27 | C32 | C33 | H29 | 39.4° | 85.4° |
| H28 | C32 | C33 | H29 | 82.8° | 37.0° |
| H29 | C33 | C35 | H30 | 86.1° | 34.6° |
| H29 | C33 | C35 | H31 | 36.0° | 88.5° |
| H32 | C37 | C38 | H34 | 56.7° | 67.5° |
| H33 | C37 | C38 | H34 | 62.5° | 52.7° |
| H34 | C38 | C39 | H35 | 97.1° | 29.7° |
| H34 | C38 | C39 | H36 | 24.8° | 92.6° |
| H35 | C39 | C40 | H37 | 127.3° | 122.8° |
| H35 | C39 | C40 | H38 | 6.8° | 0.3° |
| H36 | C39 | C40 | H37 | 5.6° | 0.1° |
| H36 | C39 | C40 | H38 | 115.0° | 122.6° |
| H40 | C54 | H41 | H42 | 120.0° | 120.0° |
