3SD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.42Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | C5 | sing | 1.34Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C10 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N7 | sing | 1.46Å | 1.47Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N13 | C10 | sing | 1.35Å | 1.32Å | |
| O11 | C10 | doub | 1.21Å | 1.23Å | |
| N16 | C15 | sing | 1.35Å | 1.32Å | |
| O19 | C15 | doub | 1.21Å | 1.23Å | |
| C15 | C12 | sing | 1.51Å | 1.53Å | |
| C14 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | N16 | sing | 1.46Å | 1.45Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.53Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N2 | O1 | sing | 1.21Å | 1.43Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C41 | C3 | sing | 1.48Å | 1.53Å | |
| N7 | C41 | sing | 1.35Å | 1.33Å | |
| O42 | C41 | doub | 1.21Å | 1.23Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | C33 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N34 | C33 | sing | 1.35Å | 1.34Å | |
| C33 | O35 | doub | 1.21Å | 1.24Å | |
| N34 | C36 | sing | 1.46Å | 1.48Å | |
| N34 | HN34 | sing | 0.97Å | 1.00Å | |
| C37 | C36 | sing | 1.53Å | 1.54Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C40 | C37 | sing | 1.53Å | 1.53Å | |
| C39 | C37 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å | |
| C38 | H38B | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39B | sing | 1.09Å | 1.10Å | |
| C12 | N13 | sing | 1.46Å | 1.46Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C18 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 107.0° | 103.9° |
| C3 | C4 | H4 | 126.5° | 128.0° |
| C4 | C3 | N2 | 111.8° | 106.1° |
| C4 | C3 | C41 | 123.1° | 126.9° |
| C5 | C4 | H4 | 126.5° | 128.0° |
| C4 | C5 | O1 | 110.1° | 106.7° |
| C4 | C5 | C6 | 125.0° | 126.7° |
| O1 | C5 | C6 | 124.8° | 126.7° |
| C5 | O1 | N2 | 105.3° | 111.8° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.5° |
| C5 | C6 | H6B | 109.5° | 109.4° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| C10 | C8 | C9 | 103.7° | 109.5° |
| C10 | C8 | N7 | 113.0° | 109.4° |
| C10 | C8 | H8 | 111.4° | 109.5° |
| C8 | C10 | N13 | 113.5° | 120.0° |
| C8 | C10 | O11 | 122.4° | 120.1° |
| C9 | C8 | N7 | 110.6° | 109.4° |
| C9 | C8 | H8 | 113.8° | 109.5° |
| C8 | C9 | C33 | 114.4° | 109.5° |
| C8 | C9 | H9 | 107.9° | 109.5° |
| C8 | C9 | H9A | 107.9° | 109.4° |
| N7 | C8 | H8 | 104.6° | 109.5° |
| C8 | N7 | C41 | 121.9° | 120.0° |
| C8 | N7 | HN7 | 119.0° | 120.0° |
| N13 | C10 | O11 | 123.8° | 120.0° |
| C10 | N13 | C12 | 122.3° | 120.0° |
| C10 | N13 | HN13 | 118.8° | 120.0° |
| N16 | C15 | O19 | 122.7° | 120.0° |
| N16 | C15 | C12 | 115.6° | 120.0° |
| C15 | N16 | C20 | 119.9° | 120.0° |
| C15 | N16 | HN16 | 120.0° | 120.0° |
| O19 | C15 | C12 | 121.6° | 120.0° |
| C15 | C12 | N13 | 106.1° | 109.5° |
| C15 | C12 | C14 | 110.0° | 109.4° |
| C15 | C12 | H12 | 111.4° | 109.4° |
| C14 | C17 | C18 | 111.1° | 109.5° |
| C14 | C17 | H17 | 108.9° | 109.5° |
| C14 | C17 | H17A | 108.9° | 109.5° |
| C17 | C14 | C12 | 109.6° | 109.4° |
| C17 | C14 | H14 | 109.4° | 109.5° |
| C17 | C14 | H14A | 109.4° | 109.5° |
| C18 | C17 | H17 | 108.9° | 109.5° |
| C18 | C17 | H17A | 108.9° | 109.5° |
| C17 | C18 | C28 | 120.1° | 120.0° |
| C17 | C18 | C32 | 119.6° | 119.9° |
| H17 | C17 | H17A | 110.1° | 109.4° |
| C21 | C20 | N16 | 110.8° | 109.5° |
| C21 | C20 | H20 | 109.0° | 109.5° |
| C21 | C20 | H20A | 109.0° | 109.5° |
| C20 | C21 | C22 | 119.2° | 120.0° |
| C20 | C21 | C26 | 120.5° | 120.0° |
| N16 | C20 | H20 | 109.0° | 109.5° |
| N16 | C20 | H20A | 109.0° | 109.4° |
| C20 | N16 | HN16 | 120.1° | 120.0° |
| H20 | C20 | H20A | 109.9° | 109.4° |
| C22 | C21 | C26 | 120.3° | 120.0° |
| C21 | C22 | C23 | 119.7° | 120.0° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C21 | C26 | C25 | 119.7° | 120.0° |
| C21 | C26 | H26 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| C23 | C24 | C27 | 119.6° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C24 | C23 | H23 | 119.9° | 120.0° |
| C27 | C24 | C25 | 120.6° | 120.0° |
| C24 | C27 | H27 | 109.5° | 109.4° |
| C24 | C27 | H27A | 109.4° | 109.4° |
| C24 | C27 | H27B | 109.4° | 109.5° |
| C24 | C25 | C26 | 120.3° | 120.0° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | H26 | 120.2° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C29 | C28 | C18 | 120.6° | 120.0° |
| C29 | C28 | H28 | 119.7° | 120.0° |
| C28 | C29 | C30 | 119.0° | 120.0° |
| C28 | C29 | H29 | 120.5° | 120.0° |
| C18 | C28 | H28 | 119.7° | 120.0° |
| C28 | C18 | C32 | 120.3° | 120.1° |
| O1 | N2 | C3 | 105.7° | 111.5° |
| N2 | C3 | C41 | 125.0° | 127.0° |
| C3 | C41 | N7 | 116.7° | 120.0° |
| C3 | C41 | O42 | 119.1° | 120.0° |
| N7 | C41 | O42 | 124.2° | 120.0° |
| C41 | N7 | HN7 | 119.0° | 120.0° |
| C33 | C9 | H9 | 107.9° | 109.5° |
| C33 | C9 | H9A | 107.9° | 109.4° |
| C9 | C33 | N34 | 112.2° | 120.0° |
| C9 | C33 | O35 | 121.0° | 120.0° |
| H9 | C9 | H9A | 111.0° | 109.5° |
| N34 | C33 | O35 | 126.8° | 120.0° |
| C33 | N34 | C36 | 124.9° | 120.0° |
| C33 | N34 | HN34 | 117.6° | 120.0° |
| C36 | N34 | HN34 | 117.5° | 120.0° |
| N34 | C36 | C37 | 110.6° | 109.5° |
| N34 | C36 | H36 | 109.1° | 109.5° |
| N34 | C36 | H36A | 109.1° | 109.4° |
| C37 | C36 | H36 | 109.1° | 109.5° |
| C37 | C36 | H36A | 109.1° | 109.4° |
| C36 | C37 | C40 | 110.1° | 109.5° |
| C36 | C37 | C39 | 110.8° | 109.5° |
| C36 | C37 | C38 | 110.0° | 109.4° |
| H36 | C36 | H36A | 109.8° | 109.5° |
| C40 | C37 | C39 | 108.6° | 109.5° |
| C40 | C37 | C38 | 109.2° | 109.5° |
| C37 | C40 | H40 | 109.5° | 109.5° |
| C37 | C40 | H40A | 109.4° | 109.5° |
| C37 | C40 | H40B | 109.5° | 109.4° |
| C39 | C37 | C38 | 108.1° | 109.4° |
| C37 | C39 | H39 | 109.5° | 109.5° |
| C37 | C39 | H39A | 109.5° | 109.5° |
| C37 | C39 | H39B | 109.5° | 109.5° |
| C37 | C38 | H38 | 109.5° | 109.5° |
| C37 | C38 | H38A | 109.5° | 109.5° |
| C37 | C38 | H38B | 109.4° | 109.5° |
| H40 | C40 | H40A | 109.5° | 109.5° |
| H40 | C40 | H40B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.4° |
| H38 | C38 | H38A | 109.4° | 109.4° |
| H38 | C38 | H38B | 109.5° | 109.5° |
| H38A | C38 | H38B | 109.5° | 109.4° |
| H39 | C39 | H39A | 109.5° | 109.5° |
| H39 | C39 | H39B | 109.5° | 109.5° |
| H39A | C39 | H39B | 109.5° | 109.5° |
| C12 | N13 | HN13 | 118.8° | 120.0° |
| N13 | C12 | C14 | 109.8° | 109.5° |
| N13 | C12 | H12 | 111.7° | 109.5° |
| C14 | C12 | H12 | 107.9° | 109.5° |
| C12 | C14 | H14 | 109.4° | 109.5° |
| C12 | C14 | H14A | 109.4° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.6° |
| C18 | C32 | C31 | 119.1° | 119.9° |
| C18 | C32 | H32 | 120.5° | 120.0° |
| C30 | C29 | H29 | 120.5° | 120.0° |
| C29 | C30 | C31 | 120.5° | 120.0° |
| C29 | C30 | H30 | 119.8° | 120.0° |
| C31 | C30 | H30 | 119.7° | 120.0° |
| C30 | C31 | C32 | 120.5° | 120.1° |
| C30 | C31 | H31 | 119.8° | 120.0° |
| C32 | C31 | H31 | 119.7° | 120.0° |
| C31 | C32 | H32 | 120.5° | 120.0° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | O1 | 0.0° | 0.2° |
| C3 | C4 | C5 | C6 | 179.5° | 179.7° |
| C4 | C3 | N2 | O1 | 0.3° | 0.5° |
| C4 | C3 | N2 | C41 | 179.1° | 179.5° |
| C4 | C3 | C41 | N7 | 164.3° | 180.0° |
| C4 | C3 | C41 | O42 | 18.0° | 0.1° |
| C4 | C5 | O1 | C6 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 89.9° |
| C4 | C5 | C6 | H6A | 59.4° | 150.0° |
| C4 | C5 | C6 | H6B | 60.6° | 30.0° |
| C4 | C5 | O1 | N2 | 0.2° | 0.0° |
| C5 | C4 | C3 | N2 | 0.2° | 0.4° |
| C5 | C4 | C3 | C41 | 179.3° | 179.9° |
| H4 | C4 | C5 | O1 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 0.5° | 0.0° |
| H4 | C4 | C3 | N2 | 179.8° | 179.8° |
| H4 | C4 | C3 | C41 | 0.7° | 0.3° |
| O1 | C5 | C6 | H6 | 0.0° | 90.0° |
| O1 | C5 | C6 | H6A | 120.0° | 30.0° |
| O1 | C5 | C6 | H6B | 120.0° | 150.0° |
| C5 | O1 | N2 | C3 | 0.3° | 0.3° |
| C5 | C6 | H6 | H6A | 120.0° | 120.1° |
| C5 | C6 | H6 | H6B | 120.0° | 119.9° |
| C5 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | C5 | O1 | N2 | 179.7° | 180.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| C10 | C8 | C9 | N7 | 121.5° | 119.9° |
| C10 | C8 | C9 | H8 | 121.2° | 120.0° |
| C10 | C8 | N7 | H8 | 121.3° | 120.0° |
| C8 | C10 | N13 | O11 | 174.1° | 180.0° |
| C10 | C8 | N7 | C41 | 77.0° | 88.7° |
| C10 | C8 | N7 | HN7 | 103.0° | 91.4° |
| C10 | C8 | C9 | C33 | 167.8° | 174.4° |
| C10 | C8 | C9 | H9 | 72.2° | 65.5° |
| C10 | C8 | C9 | H9A | 47.8° | 54.5° |
| C8 | C10 | N13 | C12 | 175.1° | 180.0° |
| C8 | C10 | N13 | HN13 | 4.9° | 0.0° |
| C9 | C8 | N7 | H8 | 122.9° | 120.0° |
| C9 | C8 | C10 | N13 | 101.3° | 60.1° |
| C9 | C8 | C10 | O11 | 72.9° | 120.0° |
| C9 | C8 | N7 | C41 | 167.2° | 151.4° |
| C9 | C8 | N7 | HN7 | 12.8° | 28.6° |
| C8 | C9 | C33 | H9 | 120.0° | 120.1° |
| C8 | C9 | C33 | H9A | 120.0° | 119.9° |
| C8 | C9 | H9 | H9A | 118.0° | 120.0° |
| C8 | C9 | C33 | N34 | 159.8° | 174.4° |
| C8 | C9 | C33 | O35 | 21.1° | 5.5° |
| N7 | C8 | C10 | N13 | 138.9° | 180.0° |
| N7 | C8 | C10 | O11 | 46.9° | 0.1° |
| C8 | N7 | C41 | C3 | 179.8° | 175.2° |
| C8 | N7 | C41 | HN7 | 180.0° | 179.9° |
| C8 | N7 | C41 | O42 | 2.6° | 4.9° |
| N7 | C8 | C9 | C33 | 70.8° | 65.6° |
| N7 | C8 | C9 | H9 | 49.2° | 54.4° |
| N7 | C8 | C9 | H9A | 169.2° | 174.4° |
| H8 | C8 | C10 | N13 | 21.5° | 60.0° |
| H8 | C8 | C10 | O11 | 164.3° | 120.0° |
| H8 | C8 | N7 | C41 | 44.3° | 31.3° |
| H8 | C8 | N7 | HN7 | 135.7° | 148.6° |
| H8 | C8 | C9 | C33 | 46.6° | 54.4° |
| H8 | C8 | C9 | H9 | 166.6° | 174.4° |
| H8 | C8 | C9 | H9A | 73.4° | 65.5° |
| C10 | N13 | C12 | C15 | 105.1° | 155.0° |
| C10 | N13 | C12 | HN13 | 180.0° | 180.0° |
| C10 | N13 | C12 | C14 | 136.0° | 85.0° |
| C10 | N13 | C12 | H12 | 16.4° | 35.0° |
| O11 | C10 | N13 | C12 | 1.1° | 0.0° |
| O11 | C10 | N13 | HN13 | 179.0° | 180.0° |
| N16 | C15 | O19 | C12 | 178.4° | 180.0° |
| C15 | N16 | C20 | C21 | 93.7° | 180.0° |
| C15 | N16 | C20 | HN16 | 180.0° | 179.9° |
| C15 | N16 | C20 | H20 | 26.3° | 59.9° |
| C15 | N16 | C20 | H20A | 146.3° | 60.0° |
| N16 | C15 | C12 | N13 | 143.5° | 179.9° |
| N16 | C15 | C12 | C14 | 97.8° | 60.0° |
| N16 | C15 | C12 | H12 | 21.8° | 60.0° |
| O19 | C15 | N16 | C20 | 2.0° | 0.1° |
| O19 | C15 | C12 | N13 | 35.0° | 0.0° |
| O19 | C15 | C12 | C14 | 83.7° | 120.0° |
| O19 | C15 | C12 | H12 | 156.7° | 120.0° |
| O19 | C15 | N16 | HN16 | 178.0° | 180.0° |
| C15 | C12 | C14 | C17 | 174.6° | 175.0° |
| C12 | C15 | N16 | C20 | 179.5° | 180.0° |
| C15 | C12 | N13 | C14 | 118.9° | 120.0° |
| C15 | C12 | N13 | H12 | 121.6° | 120.0° |
| C15 | C12 | N13 | HN13 | 74.9° | 25.0° |
| C15 | C12 | C14 | H12 | 121.7° | 119.9° |
| C15 | C12 | C14 | H14 | 65.4° | 55.0° |
| C15 | C12 | C14 | H14A | 54.6° | 65.0° |
| C12 | C15 | N16 | HN16 | 0.5° | 0.1° |
| C14 | C17 | C18 | H17 | 120.0° | 120.0° |
| C14 | C17 | C18 | H17A | 120.0° | 120.0° |
| C14 | C17 | H17 | H17A | 119.3° | 120.0° |
| C14 | C17 | C18 | C28 | 56.3° | 90.0° |
| C17 | C14 | C12 | N13 | 58.2° | 65.0° |
| C17 | C14 | C12 | H14 | 120.0° | 120.0° |
| C17 | C14 | C12 | H14A | 120.0° | 120.0° |
| C17 | C14 | C12 | H12 | 63.7° | 55.1° |
| C17 | C14 | H14 | H14A | 119.9° | 120.0° |
| C14 | C17 | C18 | C32 | 124.4° | 90.0° |
| C18 | C17 | H17 | H17A | 119.3° | 120.0° |
| C17 | C18 | C28 | C29 | 179.2° | 180.0° |
| C17 | C18 | C28 | C32 | 179.3° | 180.0° |
| C17 | C18 | C28 | H28 | 0.8° | 0.3° |
| C18 | C17 | C14 | C12 | 66.5° | 180.0° |
| C18 | C17 | C14 | H14 | 53.5° | 60.0° |
| C18 | C17 | C14 | H14A | 173.5° | 60.1° |
| C17 | C18 | C32 | C31 | 179.5° | 180.0° |
| C17 | C18 | C32 | H32 | 0.5° | 0.0° |
| H17 | C17 | C18 | C28 | 176.3° | 30.0° |
| H17 | C17 | C14 | C12 | 53.5° | 60.0° |
| H17 | C17 | C14 | H14 | 173.5° | 60.0° |
| H17 | C17 | C14 | H14A | 66.5° | 179.9° |
| H17 | C17 | C18 | C32 | 4.4° | 150.0° |
| H17A | C17 | C18 | C28 | 63.7° | 150.0° |
| H17A | C17 | C14 | C12 | 173.5° | 60.0° |
| H17A | C17 | C14 | H14 | 66.5° | 179.9° |
| H17A | C17 | C14 | H14A | 53.5° | 60.0° |
| H17A | C17 | C18 | C32 | 115.6° | 30.0° |
| C21 | C20 | N16 | H20 | 120.0° | 120.0° |
| C21 | C20 | N16 | H20A | 120.0° | 120.0° |
| C21 | C20 | H20 | H20A | 119.5° | 120.0° |
| C20 | C21 | C22 | C26 | 178.7° | 179.8° |
| C20 | C21 | C22 | C23 | 179.6° | 180.0° |
| C20 | C21 | C22 | H22 | 0.4° | 0.0° |
| C20 | C21 | C26 | C25 | 179.3° | 180.0° |
| C20 | C21 | C26 | H26 | 0.7° | 0.0° |
| C21 | C20 | N16 | HN16 | 86.3° | 0.1° |
| N16 | C20 | H20 | H20A | 119.5° | 119.9° |
| N16 | C20 | C21 | C22 | 100.8° | 89.8° |
| N16 | C20 | C21 | C26 | 80.4° | 90.0° |
| H20 | C20 | C21 | C22 | 139.2° | 30.2° |
| H20 | C20 | C21 | C26 | 39.5° | 150.0° |
| H20 | C20 | N16 | HN16 | 153.7° | 120.0° |
| H20A | C20 | C21 | C22 | 19.2° | 150.2° |
| H20A | C20 | C21 | C26 | 159.6° | 30.0° |
| H20A | C20 | N16 | HN16 | 33.7° | 120.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C22 | C21 | C26 | C25 | 0.6° | 0.2° |
| C22 | C21 | C26 | H26 | 179.4° | 179.8° |
| C21 | C22 | C23 | H23 | 179.4° | 180.0° |
| C26 | C21 | C22 | C23 | 0.8° | 0.2° |
| C26 | C21 | C22 | H22 | 179.1° | 179.7° |
| C21 | C26 | C25 | C24 | 0.0° | 0.0° |
| C21 | C26 | C25 | H26 | 180.0° | 180.0° |
| C21 | C26 | C25 | H25 | 179.9° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 179.4° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| H22 | C22 | C23 | C24 | 179.4° | 179.9° |
| H22 | C22 | C23 | H23 | 0.7° | 0.1° |
| C23 | C24 | C27 | C25 | 179.5° | 179.8° |
| C23 | C24 | C25 | C26 | 0.2° | 0.2° |
| C23 | C24 | C27 | H27 | 89.7° | 90.2° |
| C23 | C24 | C27 | H27A | 150.3° | 29.8° |
| C23 | C24 | C27 | H27B | 30.2° | 149.8° |
| C23 | C24 | C25 | H25 | 179.8° | 179.9° |
| C27 | C24 | C25 | C26 | 179.6° | 180.0° |
| C27 | C24 | C23 | H23 | 0.6° | 0.0° |
| C24 | C27 | H27 | H27A | 120.0° | 119.9° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.0° |
| C27 | C24 | C25 | H25 | 0.4° | 0.2° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| C25 | C24 | C23 | H23 | 179.9° | 179.8° |
| C25 | C24 | C27 | H27 | 89.7° | 90.0° |
| C25 | C24 | C27 | H27A | 30.3° | 150.0° |
| C25 | C24 | C27 | H27B | 150.3° | 30.0° |
| H26 | C26 | C25 | H25 | 0.1° | 0.3° |
| C29 | C28 | C18 | H28 | 180.0° | 179.7° |
| C29 | C28 | C18 | C32 | 0.1° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.2° | 0.0° |
| C28 | C29 | C30 | H30 | 179.8° | 180.0° |
| C18 | C28 | C29 | C30 | 0.1° | 0.0° |
| C18 | C28 | C29 | H29 | 179.9° | 180.0° |
| C28 | C18 | C32 | C31 | 0.2° | 0.0° |
| C28 | C18 | C32 | H32 | 179.8° | 180.0° |
| H28 | C28 | C18 | C32 | 179.9° | 179.7° |
| H28 | C28 | C29 | C30 | 179.9° | 179.7° |
| H28 | C28 | C29 | H29 | 0.1° | 0.2° |
| O1 | N2 | C3 | C41 | 179.4° | 180.0° |
| N2 | C3 | C41 | N7 | 16.7° | 0.6° |
| N2 | C3 | C41 | O42 | 161.0° | 179.5° |
| C3 | C41 | N7 | O42 | 177.5° | 179.9° |
| C3 | C41 | N7 | HN7 | 0.2° | 4.8° |
| O42 | C41 | N7 | HN7 | 177.4° | 175.1° |
| C33 | C9 | H9 | H9A | 118.0° | 120.0° |
| C9 | C33 | N34 | O35 | 179.0° | 179.9° |
| C9 | C33 | N34 | C36 | 179.5° | 180.0° |
| C9 | C33 | N34 | HN34 | 0.5° | 0.1° |
| H9 | C9 | C33 | N34 | 39.9° | 54.4° |
| H9 | C9 | C33 | O35 | 141.1° | 125.6° |
| H9A | C9 | C33 | N34 | 80.2° | 65.6° |
| H9A | C9 | C33 | O35 | 98.9° | 114.4° |
| C33 | N34 | C36 | HN34 | 180.0° | 179.9° |
| C33 | N34 | C36 | C37 | 120.6° | 180.0° |
| C33 | N34 | C36 | H36 | 0.6° | 59.9° |
| C33 | N34 | C36 | H36A | 119.4° | 60.1° |
| O35 | C33 | N34 | C36 | 0.5° | 0.1° |
| O35 | C33 | N34 | HN34 | 179.5° | 179.9° |
| N34 | C36 | C37 | H36 | 120.0° | 120.1° |
| N34 | C36 | C37 | H36A | 120.0° | 119.9° |
| N34 | C36 | H36 | H36A | 119.5° | 120.0° |
| N34 | C36 | C37 | C40 | 63.3° | 59.9° |
| N34 | C36 | C37 | C39 | 57.0° | 180.0° |
| N34 | C36 | C37 | C38 | 176.4° | 60.1° |
| HN34 | N34 | C36 | C37 | 59.4° | 0.1° |
| HN34 | N34 | C36 | H36 | 179.4° | 120.0° |
| HN34 | N34 | C36 | H36A | 60.6° | 120.1° |
| C37 | C36 | H36 | H36A | 119.5° | 120.0° |
| C36 | C37 | C40 | C39 | 121.5° | 120.1° |
| C36 | C37 | C40 | C38 | 120.8° | 120.0° |
| C36 | C37 | C39 | C38 | 120.6° | 119.9° |
| C36 | C37 | C40 | H40 | 180.0° | 59.9° |
| C36 | C37 | C40 | H40A | 60.0° | 180.0° |
| C36 | C37 | C40 | H40B | 60.0° | 60.0° |
| C36 | C37 | C38 | H38 | 180.0° | 60.0° |
| C36 | C37 | C38 | H38A | 60.0° | 180.0° |
| C36 | C37 | C38 | H38B | 60.0° | 60.1° |
| C36 | C37 | C39 | H39 | 180.0° | 60.1° |
| C36 | C37 | C39 | H39A | 60.0° | 180.0° |
| C36 | C37 | C39 | H39B | 60.0° | 59.9° |
| H36 | C36 | C37 | C40 | 56.7° | 180.0° |
| H36 | C36 | C37 | C39 | 177.0° | 59.9° |
| H36 | C36 | C37 | C38 | 63.6° | 60.0° |
| H36A | C36 | C37 | C40 | 176.7° | 60.0° |
| H36A | C36 | C37 | C39 | 63.1° | 60.0° |
| H36A | C36 | C37 | C38 | 56.4° | 180.0° |
| C40 | C37 | C39 | C38 | 118.3° | 120.0° |
| C37 | C40 | H40 | H40A | 120.0° | 120.1° |
| C37 | C40 | H40 | H40B | 120.0° | 120.0° |
| C37 | C40 | H40A | H40B | 120.0° | 119.9° |
| C40 | C37 | C38 | H38 | 59.1° | 180.0° |
| C40 | C37 | C38 | H38A | 60.8° | 60.0° |
| C40 | C37 | C38 | H38B | 179.1° | 59.9° |
| C40 | C37 | C39 | H39 | 58.9° | 60.0° |
| C40 | C37 | C39 | H39A | 178.9° | 60.0° |
| C40 | C37 | C39 | H39B | 61.1° | 180.0° |
| C39 | C37 | C40 | H40 | 58.5° | 180.0° |
| C39 | C37 | C40 | H40A | 61.5° | 59.9° |
| C39 | C37 | C40 | H40B | 178.5° | 60.0° |
| C39 | C37 | C38 | H38 | 58.9° | 59.9° |
| C39 | C37 | C38 | H38A | 178.8° | 60.0° |
| C39 | C37 | C38 | H38B | 61.1° | 180.0° |
| C37 | C39 | H39 | H39A | 120.0° | 120.0° |
| C37 | C39 | H39 | H39B | 120.0° | 120.0° |
| C37 | C39 | H39A | H39B | 120.0° | 120.0° |
| C38 | C37 | C40 | H40 | 59.2° | 60.0° |
| C38 | C37 | C40 | H40A | 179.2° | 60.1° |
| C38 | C37 | C40 | H40B | 60.8° | 180.0° |
| C37 | C38 | H38 | H38A | 120.0° | 120.0° |
| C37 | C38 | H38 | H38B | 120.0° | 120.1° |
| C37 | C38 | H38A | H38B | 120.0° | 120.0° |
| C38 | C37 | C39 | H39 | 59.4° | 180.0° |
| C38 | C37 | C39 | H39A | 60.6° | 60.0° |
| C38 | C37 | C39 | H39B | 179.4° | 60.0° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
| H38 | C38 | H38A | H38B | 120.0° | 120.0° |
| H39 | C39 | H39A | H39B | 120.0° | 120.0° |
| N13 | C12 | C14 | H12 | 121.9° | 120.1° |
| N13 | C12 | C14 | H14 | 178.2° | 175.0° |
| N13 | C12 | C14 | H14A | 61.8° | 55.0° |
| HN13 | N13 | C12 | C14 | 44.0° | 95.0° |
| HN13 | N13 | C12 | H12 | 163.5° | 145.0° |
| C12 | C14 | H14 | H14A | 120.0° | 120.0° |
| H12 | C12 | C14 | H14 | 56.3° | 64.9° |
| H12 | C12 | C14 | H14A | 176.3° | 175.0° |
| C18 | C32 | C31 | C30 | 0.4° | 0.0° |
| C18 | C32 | C31 | H32 | 180.0° | 180.0° |
| C18 | C32 | C31 | H31 | 179.6° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.4° | 0.0° |
| C29 | C30 | C31 | H31 | 179.6° | 180.0° |
| H29 | C29 | C30 | C31 | 179.9° | 180.0° |
| H29 | C29 | C30 | H30 | 0.2° | 0.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | H32 | 179.6° | 180.0° |
| H30 | C30 | C31 | C32 | 179.6° | 180.0° |
| H30 | C30 | C31 | H31 | 0.4° | 0.0° |
| H31 | C31 | C32 | H32 | 0.4° | 0.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
