9AJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | O44 | sing | 1.43Å | 1.44Å | |
| C45 | C42 | sing | 1.53Å | 1.55Å | |
| O44 | C43 | sing | 1.44Å | 1.44Å | |
| C43 | C42 | sing | 1.53Å | 1.55Å | |
| C42 | N37 | sing | 1.47Å | 1.49Å | |
| C38 | N37 | sing | 1.47Å | 1.48Å | |
| C38 | C39 | sing | 1.53Å | 1.54Å | |
| N37 | C36 | sing | 1.47Å | 1.48Å | |
| C41 | C39 | sing | 1.53Å | 1.53Å | |
| C39 | N34 | sing | 1.47Å | 1.50Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| N34 | C35 | sing | 1.47Å | 1.48Å | |
| N34 | C31 | sing | 1.40Å | 1.44Å | |
| C30 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C32 | N33 | doub | 1.32Å | 1.32Å | Aromatic |
| C28 | N33 | sing | 1.32Å | 1.30Å | Aromatic |
| C28 | N27 | sing | 1.39Å | 1.38Å | |
| N27 | C26 | sing | 1.40Å | 1.40Å | |
| C26 | C25 | doub | 1.37Å | 1.37Å | |
| C26 | C46 | sing | 1.41Å | 1.44Å | |
| O47 | C46 | doub | 1.22Å | 1.24Å | |
| C25 | C24 | sing | 1.41Å | 1.42Å | |
| C46 | N48 | sing | 1.35Å | 1.34Å | |
| N48 | C50 | sing | 1.36Å | 1.37Å | |
| N48 | C49 | sing | 1.46Å | 1.48Å | |
| C24 | C50 | doub | 1.36Å | 1.38Å | |
| C24 | C20 | sing | 1.48Å | 1.49Å | |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C22 | O23 | sing | 1.43Å | 1.41Å | |
| C16 | N15 | sing | 1.39Å | 1.36Å | |
| C14 | N15 | sing | 1.46Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| N15 | C2 | sing | 1.35Å | 1.40Å | |
| C13 | N12 | sing | 1.47Å | 1.46Å | |
| C2 | O1 | doub | 1.22Å | 1.26Å | |
| C2 | C3 | sing | 1.47Å | 1.42Å | |
| N12 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N12 | C11 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.52Å | 1.49Å | |
| C11 | C5 | doub | 1.36Å | 1.32Å | Aromatic |
| C10 | C7 | sing | 1.54Å | 1.57Å | |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.54Å | 1.55Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N27 | H16 | sing | 0.97Å | 1.00Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C39 | H18 | sing | 1.09Å | 1.10Å | |
| C41 | H19 | sing | 1.09Å | 1.10Å | |
| C41 | H20 | sing | 1.09Å | 1.10Å | |
| C41 | H21 | sing | 1.09Å | 1.10Å | |
| C38 | H22 | sing | 1.09Å | 1.10Å | |
| C38 | H23 | sing | 1.09Å | 1.10Å | |
| C42 | H25 | sing | 1.09Å | 1.10Å | |
| C45 | H26 | sing | 1.09Å | 1.10Å | |
| C45 | H27 | sing | 1.09Å | 1.10Å | |
| C43 | H28 | sing | 1.09Å | 1.10Å | |
| C43 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C35 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.09Å | 1.10Å | |
| C30 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | H35 | sing | 1.08Å | 1.08Å | |
| C25 | H36 | sing | 1.08Å | 1.08Å | |
| C49 | H37 | sing | 1.09Å | 1.10Å | |
| C49 | H38 | sing | 1.09Å | 1.10Å | |
| C49 | H39 | sing | 1.09Å | 1.10Å | |
| C50 | H40 | sing | 1.08Å | 1.08Å | |
| C19 | H41 | sing | 1.08Å | 1.08Å | |
| C18 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| O23 | H45 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O44 | C45 | C42 | 86.1° | 88.4° |
| C45 | O44 | C43 | 93.5° | 88.3° |
| O44 | C45 | H26 | 115.0° | 113.4° |
| O44 | C45 | H27 | 114.9° | 113.4° |
| C45 | C42 | C43 | 85.3° | 81.3° |
| C45 | C42 | N37 | 117.4° | 114.5° |
| C45 | C42 | H25 | 111.8° | 114.5° |
| C42 | C45 | H26 | 114.9° | 113.3° |
| C42 | C45 | H27 | 115.0° | 113.4° |
| O44 | C43 | C42 | 86.3° | 88.4° |
| O44 | C43 | H28 | 114.9° | 113.3° |
| O44 | C43 | H29 | 114.9° | 113.4° |
| C43 | C42 | N37 | 115.2° | 114.6° |
| C43 | C42 | H25 | 111.8° | 114.6° |
| C42 | C43 | H28 | 114.9° | 113.4° |
| C42 | C43 | H29 | 114.9° | 113.4° |
| C42 | N37 | C38 | 111.4° | 111.0° |
| C42 | N37 | C36 | 109.3° | 111.0° |
| N37 | C42 | H25 | 112.7° | 113.6° |
| N37 | C38 | C39 | 111.6° | 109.3° |
| C38 | N37 | C36 | 107.8° | 110.9° |
| N37 | C38 | H22 | 109.0° | 109.5° |
| N37 | C38 | H23 | 108.9° | 109.5° |
| C38 | C39 | C41 | 107.9° | 109.5° |
| C38 | C39 | N34 | 111.7° | 109.4° |
| C38 | C39 | H18 | 109.3° | 109.5° |
| C39 | C38 | H22 | 108.9° | 109.5° |
| C39 | C38 | H23 | 109.0° | 109.5° |
| N37 | C36 | C35 | 109.1° | 109.4° |
| N37 | C36 | H30 | 109.6° | 109.5° |
| N37 | C36 | H31 | 109.6° | 109.5° |
| C41 | C39 | N34 | 108.6° | 109.4° |
| C41 | C39 | H18 | 109.4° | 109.5° |
| C39 | C41 | H19 | 109.5° | 109.5° |
| C39 | C41 | H20 | 109.5° | 109.5° |
| C39 | C41 | H21 | 109.5° | 109.5° |
| C39 | N34 | C35 | 115.7° | 110.8° |
| C39 | N34 | C31 | 115.3° | 111.0° |
| N34 | C39 | H18 | 109.8° | 109.5° |
| C36 | C35 | N34 | 109.7° | 109.4° |
| C35 | C36 | H30 | 109.6° | 109.5° |
| C35 | C36 | H31 | 109.6° | 109.5° |
| C36 | C35 | H32 | 109.4° | 109.5° |
| C36 | C35 | H33 | 109.4° | 109.5° |
| C35 | N34 | C31 | 113.5° | 111.0° |
| N34 | C35 | H32 | 109.4° | 109.5° |
| N34 | C35 | H33 | 109.4° | 109.5° |
| N34 | C31 | C30 | 123.0° | 120.4° |
| N34 | C31 | C32 | 119.8° | 120.4° |
| C31 | C30 | C29 | 119.0° | 118.4° |
| C30 | C31 | C32 | 117.3° | 119.2° |
| C31 | C30 | H34 | 120.5° | 120.8° |
| C30 | C29 | C28 | 120.0° | 119.2° |
| C29 | C30 | H34 | 120.5° | 120.8° |
| C30 | C29 | H35 | 120.0° | 120.4° |
| C31 | C32 | N33 | 121.9° | 120.8° |
| C31 | C32 | H17 | 119.0° | 119.6° |
| C29 | C28 | N33 | 119.2° | 120.8° |
| C29 | C28 | N27 | 116.6° | 119.6° |
| C28 | C29 | H35 | 120.0° | 120.4° |
| C32 | N33 | C28 | 122.3° | 121.6° |
| N33 | C32 | H17 | 119.1° | 119.6° |
| N33 | C28 | N27 | 123.9° | 119.6° |
| C28 | N27 | C26 | 127.8° | 120.0° |
| C28 | N27 | H16 | 116.1° | 120.0° |
| N27 | C26 | C25 | 124.8° | 120.4° |
| N27 | C26 | C46 | 113.8° | 120.3° |
| C26 | N27 | H16 | 116.1° | 120.0° |
| C25 | C26 | C46 | 121.4° | 119.3° |
| C26 | C25 | C24 | 118.4° | 119.1° |
| C26 | C25 | H36 | 120.9° | 120.4° |
| C26 | C46 | O47 | 119.9° | 119.9° |
| C26 | C46 | N48 | 119.3° | 120.2° |
| O47 | C46 | N48 | 120.9° | 119.9° |
| C25 | C24 | C50 | 118.1° | 119.8° |
| C25 | C24 | C20 | 120.2° | 120.1° |
| C24 | C25 | H36 | 120.8° | 120.4° |
| C46 | N48 | C50 | 119.4° | 120.9° |
| C46 | N48 | C49 | 123.6° | 119.6° |
| C50 | N48 | C49 | 117.0° | 119.5° |
| N48 | C50 | C24 | 123.4° | 120.6° |
| N48 | C50 | H40 | 118.3° | 119.7° |
| N48 | C49 | H37 | 109.5° | 109.5° |
| N48 | C49 | H38 | 109.5° | 109.5° |
| N48 | C49 | H39 | 109.5° | 109.5° |
| C50 | C24 | C20 | 121.6° | 120.1° |
| C24 | C50 | H40 | 118.3° | 119.6° |
| C24 | C20 | C19 | 119.9° | 120.8° |
| C24 | C20 | C21 | 123.7° | 120.9° |
| C20 | C19 | C18 | 120.8° | 119.2° |
| C19 | C20 | C21 | 116.3° | 118.3° |
| C20 | C19 | H41 | 119.6° | 120.4° |
| C19 | C18 | N17 | 123.1° | 121.0° |
| C18 | C19 | H41 | 119.6° | 120.4° |
| C19 | C18 | H42 | 118.5° | 119.5° |
| C20 | C21 | C22 | 119.7° | 120.6° |
| C20 | C21 | C16 | 118.7° | 118.9° |
| C18 | N17 | C16 | 118.7° | 121.9° |
| N17 | C18 | H42 | 118.5° | 119.5° |
| C22 | C21 | C16 | 121.6° | 120.5° |
| C21 | C22 | O23 | 117.0° | 109.5° |
| C21 | C22 | H43 | 107.5° | 109.5° |
| C21 | C22 | H44 | 107.6° | 109.4° |
| C21 | C16 | N17 | 122.4° | 120.7° |
| C21 | C16 | N15 | 119.2° | 119.6° |
| N17 | C16 | N15 | 118.3° | 119.7° |
| O23 | C22 | H43 | 107.5° | 109.5° |
| O23 | C22 | H44 | 107.6° | 109.5° |
| C22 | O23 | H45 | 109.5° | 114.0° |
| C16 | N15 | C14 | 120.7° | 119.1° |
| C16 | N15 | C2 | 115.9° | 119.1° |
| N15 | C14 | C13 | 113.0° | 112.5° |
| C14 | N15 | C2 | 123.3° | 121.8° |
| N15 | C14 | H2 | 108.6° | 108.9° |
| N15 | C14 | H3 | 108.6° | 108.9° |
| C14 | C13 | N12 | 108.8° | 109.1° |
| C13 | C14 | H2 | 108.6° | 108.8° |
| C13 | C14 | H3 | 108.6° | 108.9° |
| C14 | C13 | H14 | 109.6° | 109.6° |
| C14 | C13 | H15 | 109.7° | 109.6° |
| N15 | C2 | O1 | 126.1° | 121.9° |
| N15 | C2 | C3 | 115.5° | 116.4° |
| C13 | N12 | C3 | 123.5° | 121.6° |
| C13 | N12 | C11 | 128.7° | 129.8° |
| N12 | C13 | H14 | 109.6° | 109.4° |
| N12 | C13 | H15 | 109.7° | 109.6° |
| O1 | C2 | C3 | 118.3° | 121.8° |
| C2 | C3 | N12 | 120.0° | 120.8° |
| C2 | C3 | C4 | 132.6° | 131.3° |
| C3 | N12 | C11 | 107.5° | 108.6° |
| N12 | C3 | C4 | 107.2° | 107.9° |
| N12 | C11 | C10 | 137.3° | 141.6° |
| N12 | C11 | C5 | 109.9° | 108.5° |
| C3 | C4 | C5 | 106.9° | 106.9° |
| C3 | C4 | H1 | 126.6° | 126.5° |
| C10 | C11 | C5 | 112.9° | 109.9° |
| C11 | C10 | C7 | 104.7° | 105.1° |
| C11 | C10 | H12 | 110.7° | 110.3° |
| C11 | C10 | H13 | 110.6° | 110.3° |
| C11 | C5 | C4 | 108.5° | 108.1° |
| C11 | C5 | C6 | 110.4° | 110.4° |
| C10 | C7 | C8 | 107.7° | 110.9° |
| C10 | C7 | C6 | 102.0° | 102.0° |
| C10 | C7 | C9 | 110.7° | 110.9° |
| C7 | C10 | H12 | 110.7° | 110.3° |
| C7 | C10 | H13 | 110.7° | 110.4° |
| C4 | C5 | C6 | 141.1° | 141.4° |
| C5 | C4 | H1 | 126.6° | 126.6° |
| C5 | C6 | C7 | 106.0° | 105.0° |
| C5 | C6 | H4 | 110.3° | 110.4° |
| C5 | C6 | H5 | 110.3° | 110.3° |
| C8 | C7 | C6 | 111.3° | 111.0° |
| C8 | C7 | C9 | 112.2° | 110.8° |
| C7 | C8 | H6 | 109.5° | 109.4° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C6 | C7 | C9 | 112.4° | 110.9° |
| C7 | C6 | H4 | 110.3° | 110.3° |
| C7 | C6 | H5 | 110.3° | 110.4° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H10 | 109.5° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 108.8° |
| H4 | C6 | H5 | 109.5° | 110.3° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.4° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 110.4° |
| H14 | C13 | H15 | 109.5° | 109.6° |
| H19 | C41 | H20 | 109.5° | 109.4° |
| H19 | C41 | H21 | 109.4° | 109.5° |
| H20 | C41 | H21 | 109.5° | 109.4° |
| H22 | C38 | H23 | 109.5° | 109.5° |
| H26 | C45 | H27 | 109.5° | 112.7° |
| H28 | C43 | H29 | 109.4° | 112.8° |
| H30 | C36 | H31 | 109.5° | 109.5° |
| H32 | C35 | H33 | 109.5° | 109.5° |
| H37 | C49 | H38 | 109.5° | 109.5° |
| H37 | C49 | H39 | 109.5° | 109.4° |
| H38 | C49 | H39 | 109.4° | 109.5° |
| H43 | C22 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O44 | C45 | C42 | H26 | 115.8° | 114.9° |
| O44 | C45 | C42 | H27 | 115.7° | 114.9° |
| O44 | C45 | C42 | C43 | 21.4° | 26.5° |
| O44 | C45 | C42 | N37 | 94.6° | 139.6° |
| O44 | C45 | C42 | H25 | 132.9° | 86.6° |
| O44 | C45 | H26 | H27 | 131.2° | 130.6° |
| C45 | O44 | C43 | H28 | 138.9° | 143.0° |
| C45 | O44 | C43 | H29 | 92.8° | 86.7° |
| C45 | C42 | C43 | N37 | 118.1° | 113.1° |
| C45 | C42 | C43 | H25 | 111.6° | 113.1° |
| C45 | C42 | N37 | H25 | 132.1° | 134.2° |
| C45 | C42 | N37 | C38 | 66.5° | 174.6° |
| C45 | C42 | N37 | C36 | 174.4° | 61.6° |
| C42 | C45 | H26 | H27 | 131.2° | 130.5° |
| C45 | C42 | C43 | H28 | 137.3° | 141.3° |
| C45 | C42 | C43 | H29 | 94.3° | 88.4° |
| O44 | C43 | C42 | H28 | 115.8° | 114.8° |
| O44 | C43 | C42 | H29 | 115.8° | 114.9° |
| O44 | C43 | C42 | N37 | 96.6° | 139.5° |
| O44 | C43 | C42 | H25 | 133.1° | 86.6° |
| C43 | O44 | C45 | H26 | 92.6° | 86.7° |
| C43 | O44 | C45 | H27 | 138.9° | 143.0° |
| O44 | C43 | H28 | H29 | 131.1° | 130.5° |
| C43 | C42 | N37 | H25 | 129.9° | 134.3° |
| C43 | C42 | N37 | C38 | 164.6° | 93.9° |
| C43 | C42 | N37 | C36 | 76.3° | 29.9° |
| C43 | C42 | C45 | H26 | 94.4° | 88.4° |
| C43 | C42 | C45 | H27 | 137.1° | 141.4° |
| C42 | C43 | H28 | H29 | 131.1° | 130.6° |
| C42 | N37 | C38 | C36 | 120.0° | 123.9° |
| C42 | N37 | C38 | C39 | 178.6° | 176.8° |
| C42 | N37 | C36 | C35 | 171.8° | 176.9° |
| C42 | N37 | C38 | H22 | 61.1° | 56.9° |
| C42 | N37 | C38 | H23 | 58.3° | 63.2° |
| N37 | C42 | C45 | H26 | 149.6° | 24.7° |
| N37 | C42 | C45 | H27 | 21.1° | 105.5° |
| N37 | C42 | C43 | H28 | 19.2° | 105.6° |
| N37 | C42 | C43 | H29 | 147.6° | 24.7° |
| C42 | N37 | C36 | H30 | 51.9° | 56.8° |
| C42 | N37 | C36 | H31 | 68.3° | 63.2° |
| N37 | C38 | C39 | H22 | 120.3° | 120.0° |
| N37 | C38 | C39 | H23 | 120.3° | 120.0° |
| N37 | C38 | C39 | C41 | 168.4° | 178.4° |
| N37 | C38 | C39 | N34 | 49.1° | 58.4° |
| C38 | N37 | C36 | C35 | 66.9° | 59.3° |
| N37 | C38 | C39 | H18 | 72.7° | 61.6° |
| N37 | C38 | H22 | H23 | 119.0° | 120.0° |
| C38 | N37 | C42 | H25 | 65.5° | 40.4° |
| C38 | N37 | C36 | H30 | 173.2° | 179.3° |
| C38 | N37 | C36 | H31 | 53.0° | 60.7° |
| C39 | C38 | N37 | C36 | 61.4° | 59.3° |
| C38 | C39 | C41 | N34 | 121.3° | 119.9° |
| C38 | C39 | C41 | H18 | 118.9° | 120.1° |
| C38 | C39 | N34 | H18 | 121.5° | 120.0° |
| C38 | C39 | N34 | C35 | 43.7° | 59.4° |
| C38 | C39 | N34 | C31 | 179.4° | 176.8° |
| C38 | C39 | C41 | H19 | 180.0° | 65.5° |
| C38 | C39 | C41 | H20 | 60.0° | 54.5° |
| C38 | C39 | C41 | H21 | 60.0° | 174.5° |
| C39 | C38 | H22 | H23 | 119.0° | 120.1° |
| N37 | C36 | C35 | H30 | 119.9° | 120.0° |
| N37 | C36 | C35 | H31 | 120.0° | 119.9° |
| N37 | C36 | C35 | N34 | 60.3° | 58.4° |
| C36 | N37 | C38 | H22 | 58.9° | 179.3° |
| C36 | N37 | C38 | H23 | 178.3° | 60.7° |
| C36 | N37 | C42 | H25 | 53.5° | 164.2° |
| N37 | C36 | H30 | H31 | 120.2° | 120.0° |
| N37 | C36 | C35 | H32 | 59.8° | 178.4° |
| N37 | C36 | C35 | H33 | 179.7° | 61.6° |
| C41 | C39 | N34 | H18 | 119.6° | 120.0° |
| C41 | C39 | N34 | C35 | 162.6° | 179.3° |
| C41 | C39 | N34 | C31 | 61.6° | 56.9° |
| C39 | C41 | H19 | H20 | 120.0° | 120.0° |
| C39 | C41 | H19 | H21 | 120.0° | 120.1° |
| C39 | C41 | H20 | H21 | 120.0° | 120.0° |
| C41 | C39 | C38 | H22 | 48.1° | 61.7° |
| C41 | C39 | C38 | H23 | 71.3° | 58.4° |
| C39 | N34 | C35 | C36 | 49.1° | 59.3° |
| C39 | N34 | C35 | C31 | 136.6° | 123.8° |
| C39 | N34 | C31 | C30 | 30.7° | 61.3° |
| C39 | N34 | C31 | C32 | 148.5° | 118.7° |
| N34 | C39 | C41 | H19 | 58.7° | 54.4° |
| N34 | C39 | C41 | H20 | 61.3° | 174.4° |
| N34 | C39 | C41 | H21 | 178.7° | 65.6° |
| N34 | C39 | C38 | H22 | 71.2° | 178.4° |
| N34 | C39 | C38 | H23 | 169.4° | 61.5° |
| C39 | N34 | C35 | H32 | 71.0° | 179.3° |
| C39 | N34 | C35 | H33 | 169.1° | 60.6° |
| C36 | C35 | N34 | H32 | 120.1° | 120.0° |
| C36 | C35 | N34 | H33 | 120.0° | 120.0° |
| C36 | C35 | N34 | C31 | 174.4° | 176.9° |
| C35 | C36 | H30 | H31 | 120.2° | 120.0° |
| C36 | C35 | H32 | H33 | 119.9° | 120.0° |
| C35 | N34 | C31 | C30 | 106.0° | 62.4° |
| C35 | N34 | C31 | C32 | 74.7° | 117.5° |
| C35 | N34 | C39 | H18 | 77.8° | 60.7° |
| N34 | C35 | C36 | H30 | 179.8° | 178.4° |
| N34 | C35 | C36 | H31 | 59.7° | 61.6° |
| N34 | C35 | H32 | H33 | 119.9° | 120.0° |
| N34 | C31 | C30 | C32 | 179.3° | 180.0° |
| N34 | C31 | C30 | C29 | 177.6° | 179.7° |
| N34 | C31 | C32 | N33 | 178.1° | 179.9° |
| N34 | C31 | C32 | H17 | 1.9° | 0.0° |
| C31 | N34 | C39 | H18 | 58.0° | 63.2° |
| C31 | N34 | C35 | H32 | 65.6° | 56.9° |
| C31 | N34 | C35 | H33 | 54.3° | 63.2° |
| N34 | C31 | C30 | H34 | 2.4° | 0.1° |
| C31 | C30 | C29 | H34 | 180.0° | 179.8° |
| C31 | C30 | C29 | C28 | 4.6° | 0.5° |
| C30 | C31 | C32 | N33 | 1.2° | 0.0° |
| C30 | C31 | C32 | H17 | 178.8° | 180.0° |
| C31 | C30 | C29 | H35 | 175.4° | 180.0° |
| C29 | C30 | C31 | C32 | 1.7° | 0.3° |
| C30 | C29 | C28 | H35 | 180.0° | 179.5° |
| C30 | C29 | C28 | N33 | 7.1° | 0.6° |
| C30 | C29 | C28 | N27 | 179.1° | 179.7° |
| C31 | C32 | N33 | H17 | 180.0° | 180.0° |
| C31 | C32 | N33 | C28 | 3.9° | 0.0° |
| C32 | C31 | C30 | H34 | 178.3° | 180.0° |
| C29 | C28 | N33 | C32 | 6.7° | 0.3° |
| C29 | C28 | N33 | N27 | 173.4° | 179.7° |
| C29 | C28 | N27 | C26 | 169.5° | 5.9° |
| C29 | C28 | N27 | H16 | 10.5° | 174.0° |
| C28 | C29 | C30 | H34 | 175.4° | 179.7° |
| C32 | N33 | C28 | N27 | 180.0° | 179.9° |
| N33 | C28 | N27 | C26 | 17.0° | 174.4° |
| N33 | C28 | N27 | H16 | 163.0° | 5.7° |
| C28 | N33 | C32 | H17 | 176.1° | 180.0° |
| N33 | C28 | C29 | H35 | 172.9° | 179.9° |
| C28 | N27 | C26 | H16 | 180.0° | 179.9° |
| C28 | N27 | C26 | C25 | 11.6° | 118.9° |
| C28 | N27 | C26 | C46 | 168.6° | 61.1° |
| N27 | C28 | C29 | H35 | 0.9° | 0.2° |
| N27 | C26 | C25 | C46 | 179.7° | 180.0° |
| N27 | C26 | C46 | O47 | 0.8° | 0.0° |
| N27 | C26 | C25 | C24 | 179.6° | 180.0° |
| N27 | C26 | C46 | N48 | 179.0° | 179.7° |
| N27 | C26 | C25 | H36 | 0.4° | 0.1° |
| C25 | C26 | C46 | O47 | 179.0° | 180.0° |
| C26 | C25 | C24 | H36 | 180.0° | 179.9° |
| C25 | C26 | C46 | N48 | 1.2° | 0.3° |
| C26 | C25 | C24 | C50 | 1.1° | 0.3° |
| C26 | C25 | C24 | C20 | 177.2° | 180.0° |
| C25 | C26 | N27 | H16 | 168.4° | 61.0° |
| C26 | C46 | O47 | N48 | 179.7° | 179.7° |
| C46 | C26 | C25 | C24 | 0.7° | 0.0° |
| C26 | C46 | N48 | C50 | 0.0° | 0.3° |
| C26 | C46 | N48 | C49 | 179.6° | 179.7° |
| C46 | C26 | N27 | H16 | 11.3° | 119.0° |
| C46 | C26 | C25 | H36 | 179.3° | 179.9° |
| O47 | C46 | N48 | C50 | 179.7° | 179.9° |
| O47 | C46 | N48 | C49 | 0.6° | 0.1° |
| C25 | C24 | C50 | N48 | 2.4° | 0.4° |
| C25 | C24 | C50 | C20 | 176.0° | 179.7° |
| C25 | C24 | C20 | C19 | 43.2° | 104.8° |
| C25 | C24 | C20 | C21 | 139.9° | 74.9° |
| C25 | C24 | C50 | H40 | 177.5° | 179.7° |
| C46 | N48 | C50 | C49 | 179.6° | 180.0° |
| C46 | N48 | C50 | C24 | 1.9° | 0.0° |
| C46 | N48 | C49 | H37 | 180.0° | 0.0° |
| C46 | N48 | C49 | H38 | 60.0° | 120.0° |
| C46 | N48 | C49 | H39 | 60.0° | 120.0° |
| C46 | N48 | C50 | H40 | 178.1° | 180.0° |
| N48 | C50 | C24 | H40 | 180.0° | 180.0° |
| N48 | C50 | C24 | C20 | 178.4° | 180.0° |
| C50 | N48 | C49 | H37 | 0.4° | 180.0° |
| C50 | N48 | C49 | H38 | 119.6° | 60.0° |
| C50 | N48 | C49 | H39 | 120.4° | 60.0° |
| C49 | N48 | C50 | C24 | 177.8° | 179.9° |
| N48 | C49 | H37 | H38 | 120.0° | 120.0° |
| N48 | C49 | H37 | H39 | 120.0° | 120.0° |
| N48 | C49 | H38 | H39 | 120.0° | 120.1° |
| C49 | N48 | C50 | H40 | 2.3° | 0.0° |
| C50 | C24 | C20 | C19 | 132.7° | 75.6° |
| C50 | C24 | C20 | C21 | 44.1° | 104.7° |
| C50 | C24 | C25 | H36 | 178.9° | 179.8° |
| C24 | C20 | C19 | C21 | 177.1° | 179.7° |
| C24 | C20 | C19 | C18 | 179.0° | 179.9° |
| C24 | C20 | C21 | C22 | 4.8° | 0.1° |
| C24 | C20 | C21 | C16 | 177.6° | 179.8° |
| C20 | C24 | C25 | H36 | 2.8° | 0.1° |
| C20 | C24 | C50 | H40 | 1.5° | 0.0° |
| C24 | C20 | C19 | H41 | 1.0° | 0.1° |
| C20 | C19 | C18 | H41 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 0.7° | 0.0° |
| C19 | C20 | C21 | C22 | 178.2° | 179.8° |
| C19 | C20 | C21 | C16 | 0.7° | 0.5° |
| C20 | C19 | C18 | H42 | 179.4° | 180.0° |
| C18 | C19 | C20 | C21 | 2.0° | 0.2° |
| C19 | C18 | N17 | H42 | 180.0° | 179.9° |
| C19 | C18 | N17 | C16 | 2.1° | 0.1° |
| C20 | C21 | C22 | C16 | 177.5° | 179.7° |
| C20 | C21 | C16 | N17 | 2.1° | 0.6° |
| C20 | C21 | C22 | O23 | 109.0° | 91.3° |
| C20 | C21 | C16 | N15 | 179.7° | 179.7° |
| C21 | C20 | C19 | H41 | 178.0° | 179.8° |
| C20 | C21 | C22 | H43 | 129.9° | 148.6° |
| C20 | C21 | C22 | H44 | 12.1° | 28.6° |
| C18 | N17 | C16 | C21 | 3.4° | 0.3° |
| C18 | N17 | C16 | N15 | 178.9° | 180.0° |
| N17 | C18 | C19 | H41 | 179.3° | 180.0° |
| C22 | C21 | C16 | N17 | 175.5° | 179.7° |
| C21 | C22 | O23 | H43 | 121.1° | 120.0° |
| C21 | C22 | O23 | H44 | 121.1° | 119.9° |
| C22 | C21 | C16 | N15 | 2.2° | 0.0° |
| C21 | C22 | H43 | H44 | 116.6° | 119.9° |
| C21 | C22 | O23 | H45 | 180.0° | 180.0° |
| C21 | C16 | N17 | N15 | 177.7° | 179.7° |
| C16 | C21 | C22 | O23 | 73.5° | 88.4° |
| C21 | C16 | N15 | C14 | 90.7° | 87.3° |
| C21 | C16 | N15 | C2 | 91.7° | 92.7° |
| C16 | C21 | C22 | H43 | 47.6° | 31.6° |
| C16 | C21 | C22 | H44 | 165.4° | 151.6° |
| N17 | C16 | N15 | C14 | 87.1° | 93.0° |
| N17 | C16 | N15 | C2 | 90.6° | 87.0° |
| C16 | N17 | C18 | H42 | 177.9° | 180.0° |
| O23 | C22 | H43 | H44 | 116.6° | 120.0° |
| C16 | N15 | C14 | C2 | 177.5° | 179.9° |
| C16 | N15 | C14 | C13 | 145.4° | 139.5° |
| C16 | N15 | C2 | O1 | 1.2° | 10.1° |
| C16 | N15 | C2 | C3 | 174.9° | 169.9° |
| C16 | N15 | C14 | H2 | 94.1° | 18.8° |
| C16 | N15 | C14 | H3 | 24.9° | 99.6° |
| N15 | C14 | C13 | H2 | 120.5° | 120.7° |
| N15 | C14 | C13 | H3 | 120.5° | 120.8° |
| N15 | C14 | C13 | N12 | 44.6° | 47.2° |
| C14 | N15 | C2 | O1 | 176.4° | 169.8° |
| C14 | N15 | C2 | C3 | 7.5° | 10.2° |
| N15 | C14 | H2 | H3 | 118.4° | 118.5° |
| N15 | C14 | C13 | H14 | 164.5° | 166.9° |
| N15 | C14 | C13 | H15 | 75.3° | 72.8° |
| C13 | C14 | N15 | C2 | 37.1° | 40.5° |
| C14 | C13 | N12 | H14 | 119.9° | 119.8° |
| C14 | C13 | N12 | H15 | 119.9° | 120.0° |
| C14 | C13 | N12 | C3 | 29.9° | 29.4° |
| C14 | C13 | N12 | C11 | 158.1° | 150.3° |
| C13 | C14 | H2 | H3 | 118.4° | 118.5° |
| C14 | C13 | H14 | H15 | 120.3° | 120.3° |
| N15 | C2 | O1 | C3 | 176.0° | 180.0° |
| N15 | C2 | C3 | N12 | 11.2° | 11.3° |
| N15 | C2 | C3 | C4 | 174.9° | 170.1° |
| C2 | N15 | C14 | H2 | 83.4° | 161.2° |
| C2 | N15 | C14 | H3 | 157.6° | 80.3° |
| C13 | N12 | C3 | C2 | 1.7° | 0.3° |
| C13 | N12 | C3 | C11 | 173.5° | 179.7° |
| C13 | N12 | C3 | C4 | 173.6° | 178.5° |
| C13 | N12 | C11 | C10 | 5.5° | 0.6° |
| C13 | N12 | C11 | C5 | 174.4° | 179.0° |
| N12 | C13 | C14 | H2 | 75.9° | 167.9° |
| N12 | C13 | C14 | H3 | 165.2° | 73.6° |
| N12 | C13 | H14 | H15 | 120.3° | 120.2° |
| O1 | C2 | C3 | N12 | 165.3° | 168.7° |
| O1 | C2 | C3 | C4 | 8.7° | 9.9° |
| C2 | C3 | N12 | C4 | 175.3° | 178.8° |
| C2 | C3 | N12 | C11 | 175.2° | 179.4° |
| C2 | C3 | C4 | C5 | 175.6° | 179.8° |
| C2 | C3 | C4 | H1 | 4.4° | 0.1° |
| C3 | N12 | C11 | C10 | 178.5° | 179.1° |
| C3 | N12 | C11 | C5 | 1.4° | 1.3° |
| N12 | C3 | C4 | C5 | 1.1° | 1.5° |
| N12 | C3 | C4 | H1 | 178.9° | 178.8° |
| C3 | N12 | C13 | H14 | 149.8° | 149.2° |
| C3 | N12 | C13 | H15 | 90.0° | 90.6° |
| C11 | N12 | C3 | C4 | 0.1° | 1.7° |
| N12 | C11 | C10 | C5 | 179.9° | 179.6° |
| N12 | C11 | C10 | C7 | 167.1° | 162.4° |
| N12 | C11 | C5 | C4 | 2.1° | 0.3° |
| N12 | C11 | C5 | C6 | 179.6° | 179.5° |
| N12 | C11 | C10 | H12 | 47.8° | 78.8° |
| N12 | C11 | C10 | H13 | 73.7° | 43.5° |
| C11 | N12 | C13 | H14 | 38.2° | 30.4° |
| C11 | N12 | C13 | H15 | 82.0° | 89.7° |
| C3 | C4 | C5 | C11 | 2.0° | 0.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.5° | 179.5° |
| C11 | C10 | C7 | H12 | 119.3° | 118.8° |
| C11 | C10 | C7 | H13 | 119.2° | 118.9° |
| C10 | C11 | C5 | C4 | 177.8° | 179.9° |
| C10 | C11 | C5 | C6 | 0.5° | 0.3° |
| C11 | C10 | C7 | C8 | 98.2° | 144.2° |
| C11 | C10 | C7 | C6 | 19.0° | 26.0° |
| C11 | C10 | C7 | C9 | 138.7° | 92.2° |
| C11 | C10 | H12 | H13 | 122.2° | 122.2° |
| C5 | C11 | C10 | C7 | 13.0° | 17.2° |
| C11 | C5 | C4 | C6 | 177.5° | 179.8° |
| C11 | C5 | C6 | C7 | 12.4° | 16.8° |
| C11 | C5 | C4 | H1 | 178.0° | 179.5° |
| C11 | C5 | C6 | H4 | 107.0° | 135.7° |
| C11 | C5 | C6 | H5 | 131.8° | 102.1° |
| C5 | C11 | C10 | H12 | 132.3° | 101.6° |
| C5 | C11 | C10 | H13 | 106.2° | 136.2° |
| C10 | C7 | C6 | C5 | 19.0° | 25.8° |
| C10 | C7 | C8 | C6 | 111.0° | 112.7° |
| C10 | C7 | C8 | C9 | 122.1° | 123.6° |
| C10 | C7 | C6 | C9 | 118.6° | 118.2° |
| C10 | C7 | C6 | H4 | 100.5° | 144.8° |
| C10 | C7 | C6 | H5 | 138.4° | 93.1° |
| C10 | C7 | C8 | H6 | 180.0° | 54.1° |
| C10 | C7 | C8 | H7 | 60.0° | 65.9° |
| C10 | C7 | C8 | H8 | 60.0° | 174.1° |
| C10 | C7 | C9 | H9 | 180.0° | 63.0° |
| C10 | C7 | C9 | H10 | 60.0° | 57.1° |
| C10 | C7 | C9 | H11 | 60.0° | 177.1° |
| C7 | C10 | H12 | H13 | 122.2° | 122.2° |
| C4 | C5 | C6 | C7 | 170.1° | 162.9° |
| C4 | C5 | C6 | H4 | 70.4° | 44.0° |
| C4 | C5 | C6 | H5 | 50.7° | 78.1° |
| C5 | C6 | C7 | C8 | 95.7° | 144.0° |
| C5 | C6 | C7 | H4 | 119.4° | 118.9° |
| C5 | C6 | C7 | H5 | 119.4° | 118.9° |
| C5 | C6 | C7 | C9 | 137.5° | 92.4° |
| C6 | C5 | C4 | H1 | 0.6° | 0.2° |
| C5 | C6 | H4 | H5 | 121.6° | 122.2° |
| C8 | C7 | C6 | C9 | 126.8° | 123.6° |
| C8 | C7 | C6 | H4 | 144.9° | 97.0° |
| C8 | C7 | C6 | H5 | 23.7° | 25.1° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H8 | 120.0° | 119.9° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C8 | C7 | C9 | H9 | 59.6° | 60.6° |
| C8 | C7 | C9 | H10 | 60.4° | 179.3° |
| C8 | C7 | C9 | H11 | 179.6° | 59.3° |
| C8 | C7 | C10 | H12 | 21.0° | 25.4° |
| C8 | C7 | C10 | H13 | 142.5° | 96.8° |
| C7 | C6 | H4 | H5 | 121.6° | 122.2° |
| C6 | C7 | C8 | H6 | 69.0° | 58.5° |
| C6 | C7 | C8 | H7 | 51.0° | 178.5° |
| C6 | C7 | C8 | H8 | 171.0° | 61.4° |
| C6 | C7 | C9 | H9 | 66.7° | 175.6° |
| C6 | C7 | C9 | H10 | 173.3° | 55.6° |
| C6 | C7 | C9 | H11 | 53.3° | 64.4° |
| C6 | C7 | C10 | H12 | 138.2° | 92.8° |
| C6 | C7 | C10 | H13 | 100.3° | 144.9° |
| C9 | C7 | C6 | H4 | 18.1° | 26.6° |
| C9 | C7 | C6 | H5 | 103.0° | 148.7° |
| C9 | C7 | C8 | H6 | 57.9° | 177.8° |
| C9 | C7 | C8 | H7 | 177.9° | 57.8° |
| C9 | C7 | C8 | H8 | 62.1° | 62.3° |
| C7 | C9 | H9 | H10 | 120.0° | 120.0° |
| C7 | C9 | H9 | H11 | 120.0° | 120.0° |
| C7 | C9 | H10 | H11 | 120.0° | 120.0° |
| C9 | C7 | C10 | H12 | 102.0° | 148.9° |
| C9 | C7 | C10 | H13 | 19.5° | 26.7° |
| H2 | C14 | C13 | H14 | 44.0° | 72.4° |
| H2 | C14 | C13 | H15 | 164.2° | 48.0° |
| H3 | C14 | C13 | H14 | 75.0° | 46.1° |
| H3 | C14 | C13 | H15 | 45.3° | 166.4° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H18 | C39 | C41 | H19 | 61.1° | 174.5° |
| H18 | C39 | C41 | H20 | 178.9° | 65.6° |
| H18 | C39 | C41 | H21 | 58.9° | 54.4° |
| H18 | C39 | C38 | H22 | 167.0° | 58.4° |
| H18 | C39 | C38 | H23 | 47.6° | 178.5° |
| H19 | C41 | H20 | H21 | 120.0° | 120.0° |
| H25 | C42 | C45 | H26 | 17.1° | 158.5° |
| H25 | C42 | C45 | H27 | 111.3° | 28.3° |
| H25 | C42 | C43 | H28 | 111.1° | 28.2° |
| H25 | C42 | C43 | H29 | 17.3° | 158.5° |
| H30 | C36 | C35 | H32 | 60.1° | 61.6° |
| H30 | C36 | C35 | H33 | 59.8° | 58.4° |
| H31 | C36 | C35 | H32 | 179.7° | 58.4° |
| H31 | C36 | C35 | H33 | 60.3° | 178.5° |
| H34 | C30 | C29 | H35 | 4.6° | 0.2° |
| H37 | C49 | H38 | H39 | 120.0° | 119.9° |
| H41 | C19 | C18 | H42 | 0.6° | 0.0° |
| H43 | C22 | O23 | H45 | 58.9° | 59.9° |
| H44 | C22 | O23 | H45 | 58.9° | 60.1° |
