A1A4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C19 | sing | 1.36Å | 1.37Å | |
| O5 | C41 | sing | 1.43Å | 1.42Å | |
| C19 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C46 | C38 | sing | 1.53Å | 1.50Å | |
| C46 | N6 | sing | 1.47Å | 1.46Å | |
| C14 | C42 | sing | 1.51Å | 1.50Å | |
| C14 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C42 | O6 | sing | 1.43Å | 1.44Å | |
| O6 | C20 | sing | 1.36Å | 1.37Å | |
| N12 | C28 | sing | 1.35Å | 1.33Å | |
| C20 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C44 | N10 | sing | 1.47Å | 1.45Å | |
| C44 | C32 | sing | 1.51Å | 1.50Å | |
| C35 | C31 | sing | 1.51Å | 1.51Å | |
| N6 | N2 | sing | 1.28Å | 1.37Å | Aromatic |
| N6 | C22 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C24 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C28 | sing | 1.48Å | 1.50Å | |
| C13 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | N10 | sing | 1.39Å | 1.40Å | |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | O2 | doub | 1.22Å | 1.23Å | |
| N10 | C26 | sing | 1.36Å | 1.36Å | |
| O3 | C29 | doub | 1.22Å | 1.23Å | |
| C17 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N8 | sing | 1.39Å | 1.39Å | |
| C26 | N4 | doub | 1.33Å | 1.35Å | |
| C26 | N8 | sing | 1.36Å | 1.36Å | |
| N4 | C30 | sing | 1.34Å | 1.34Å | |
| N8 | C40 | sing | 1.47Å | 1.46Å | |
| C22 | C30 | sing | 1.48Å | 1.47Å | |
| C22 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C34 | sing | 1.51Å | 1.50Å | |
| C24 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C30 | O4 | doub | 1.22Å | 1.23Å | |
| C10 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C31 | C32 | doub | 1.31Å | 1.34Å | |
| C31 | C43 | sing | 1.51Å | 1.50Å | |
| C32 | C36 | sing | 1.51Å | 1.51Å | |
| C29 | C21 | sing | 1.48Å | 1.48Å | |
| C29 | N3 | sing | 1.34Å | 1.34Å | |
| C39 | N7 | sing | 1.47Å | 1.46Å | |
| O1 | C27 | doub | 1.22Å | 1.24Å | |
| C33 | C23 | sing | 1.51Å | 1.50Å | |
| C21 | N5 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C25 | sing | 1.36Å | 1.36Å | |
| N7 | C16 | sing | 1.39Å | 1.39Å | |
| C23 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | N3 | doub | 1.33Å | 1.35Å | |
| C25 | N9 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | C12 | sing | 1.48Å | 1.50Å | |
| C27 | N11 | sing | 1.35Å | 1.33Å | |
| C12 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| N9 | C15 | sing | 1.39Å | 1.39Å | |
| N9 | C43 | sing | 1.46Å | 1.45Å | |
| C15 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | N1 | sing | 1.28Å | 1.37Å | Aromatic |
| N5 | C45 | sing | 1.47Å | 1.46Å | |
| C37 | C45 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H51 | sing | 0.97Å | 1.00Å | |
| N12 | H52 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H16 | sing | 1.09Å | 1.10Å | |
| C35 | H18 | sing | 1.09Å | 1.10Å | |
| C35 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H22 | sing | 1.09Å | 1.10Å | |
| C36 | H23 | sing | 1.09Å | 1.10Å | |
| C36 | H21 | sing | 1.09Å | 1.10Å | |
| C37 | H24 | sing | 1.09Å | 1.10Å | |
| C37 | H26 | sing | 1.09Å | 1.10Å | |
| C37 | H25 | sing | 1.09Å | 1.10Å | |
| C38 | H27 | sing | 1.09Å | 1.10Å | |
| C38 | H28 | sing | 1.09Å | 1.10Å | |
| C38 | H29 | sing | 1.09Å | 1.10Å | |
| C39 | H31 | sing | 1.09Å | 1.10Å | |
| C39 | H30 | sing | 1.09Å | 1.10Å | |
| C39 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.09Å | 1.10Å | |
| C41 | H36 | sing | 1.09Å | 1.10Å | |
| C41 | H37 | sing | 1.09Å | 1.10Å | |
| C41 | H38 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H39 | sing | 1.09Å | 1.10Å | |
| C43 | H41 | sing | 1.09Å | 1.10Å | |
| C43 | H42 | sing | 1.09Å | 1.10Å | |
| C44 | H44 | sing | 1.09Å | 1.10Å | |
| C44 | H43 | sing | 1.09Å | 1.10Å | |
| C45 | H46 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C46 | H47 | sing | 1.09Å | 1.10Å | |
| C46 | H48 | sing | 1.09Å | 1.10Å | |
| N11 | H49 | sing | 0.97Å | 1.00Å | |
| N11 | H50 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O5 | C41 | 117.4° | 116.9° |
| O5 | C19 | C9 | 118.7° | 120.0° |
| O5 | C19 | C5 | 120.3° | 120.1° |
| O5 | C41 | H36 | 109.5° | 109.5° |
| O5 | C41 | H37 | 109.4° | 109.4° |
| O5 | C41 | H38 | 109.5° | 109.5° |
| C9 | C19 | C5 | 121.0° | 119.9° |
| C19 | C9 | C14 | 119.9° | 119.9° |
| C19 | C9 | H9 | 120.0° | 120.0° |
| C19 | C5 | C1 | 118.9° | 119.9° |
| C19 | C5 | H5 | 120.5° | 120.0° |
| C9 | C14 | C42 | 121.7° | 119.9° |
| C9 | C14 | C3 | 118.8° | 120.1° |
| C14 | C9 | H9 | 120.0° | 120.1° |
| C5 | C1 | C3 | 120.4° | 120.1° |
| C1 | C5 | H5 | 120.5° | 120.1° |
| C5 | C1 | H1 | 119.8° | 119.9° |
| C38 | C46 | N6 | 112.1° | 109.5° |
| C46 | C38 | H27 | 109.5° | 109.5° |
| C46 | C38 | H28 | 109.5° | 109.5° |
| C46 | C38 | H29 | 109.4° | 109.5° |
| C38 | C46 | H47 | 108.8° | 109.5° |
| C38 | C46 | H48 | 108.8° | 109.5° |
| C46 | N6 | N2 | 118.2° | 125.2° |
| C46 | N6 | C22 | 130.2° | 125.1° |
| N6 | C46 | H47 | 108.8° | 109.5° |
| N6 | C46 | H48 | 108.8° | 109.5° |
| C42 | C14 | C3 | 119.4° | 120.0° |
| C14 | C42 | O6 | 112.9° | 109.5° |
| C14 | C42 | H40 | 108.6° | 109.5° |
| C14 | C42 | H39 | 108.6° | 109.5° |
| C14 | C3 | C1 | 121.0° | 120.1° |
| C14 | C3 | H3 | 119.5° | 120.0° |
| C3 | C1 | H1 | 119.8° | 120.0° |
| C1 | C3 | H3 | 119.5° | 119.9° |
| C42 | O6 | C20 | 117.4° | 117.0° |
| O6 | C42 | H40 | 108.6° | 109.4° |
| O6 | C42 | H39 | 108.6° | 109.5° |
| O6 | C20 | C8 | 124.2° | 120.0° |
| O6 | C20 | C18 | 115.6° | 120.0° |
| N12 | C28 | C13 | 117.9° | 120.0° |
| N12 | C28 | O2 | 122.7° | 120.0° |
| C28 | N12 | H51 | 120.0° | 120.0° |
| C28 | N12 | H52 | 120.0° | 120.0° |
| C8 | C20 | C18 | 120.2° | 120.0° |
| C20 | C8 | C13 | 120.3° | 120.0° |
| C20 | C8 | H8 | 119.8° | 120.0° |
| C20 | C18 | N10 | 134.9° | 132.8° |
| C20 | C18 | C17 | 118.4° | 120.0° |
| C8 | C13 | C28 | 119.7° | 120.0° |
| C8 | C13 | C7 | 120.3° | 120.0° |
| C13 | C8 | H8 | 119.9° | 120.0° |
| N10 | C44 | C32 | 113.1° | 109.4° |
| C44 | N10 | C18 | 127.5° | 125.9° |
| C44 | N10 | C26 | 123.6° | 125.8° |
| N10 | C44 | H44 | 108.6° | 109.4° |
| N10 | C44 | H43 | 108.6° | 109.5° |
| C44 | C32 | C31 | 120.4° | 120.0° |
| C44 | C32 | C36 | 115.8° | 120.0° |
| C32 | C44 | H44 | 108.5° | 109.5° |
| C32 | C44 | H43 | 108.5° | 109.5° |
| C35 | C31 | C32 | 123.9° | 120.0° |
| C35 | C31 | C43 | 115.7° | 120.0° |
| C31 | C35 | H18 | 109.5° | 109.5° |
| C31 | C35 | H19 | 109.5° | 109.5° |
| C31 | C35 | H20 | 109.5° | 109.5° |
| N2 | N6 | C22 | 111.6° | 109.7° |
| N6 | N2 | C24 | 104.9° | 110.9° |
| N6 | C22 | C30 | 127.4° | 126.9° |
| N6 | C22 | C11 | 106.6° | 106.2° |
| N2 | C24 | C34 | 120.4° | 126.1° |
| N2 | C24 | C11 | 111.2° | 107.8° |
| C28 | C13 | C7 | 119.9° | 119.9° |
| C13 | C28 | O2 | 119.3° | 120.0° |
| C13 | C7 | C17 | 118.4° | 119.8° |
| C13 | C7 | H7 | 120.8° | 120.1° |
| N10 | C18 | C17 | 106.7° | 107.2° |
| C18 | N10 | C26 | 108.8° | 108.4° |
| C18 | C17 | C7 | 122.3° | 120.0° |
| C18 | C17 | N8 | 107.6° | 107.1° |
| N10 | C26 | N4 | 119.7° | 125.4° |
| N10 | C26 | N8 | 108.3° | 109.1° |
| O3 | C29 | C21 | 112.5° | 120.0° |
| O3 | C29 | N3 | 123.7° | 120.0° |
| C7 | C17 | N8 | 130.1° | 132.9° |
| C17 | C7 | H7 | 120.8° | 120.1° |
| C17 | N8 | C26 | 108.6° | 108.2° |
| C17 | N8 | C40 | 124.0° | 125.9° |
| N4 | C26 | N8 | 131.7° | 125.5° |
| C26 | N4 | C30 | 128.4° | 120.0° |
| C26 | N8 | C40 | 127.3° | 125.9° |
| N4 | C30 | C22 | 122.2° | 119.9° |
| N4 | C30 | O4 | 123.7° | 120.1° |
| N8 | C40 | H35 | 109.5° | 109.5° |
| N8 | C40 | H34 | 109.5° | 109.5° |
| N8 | C40 | H33 | 109.5° | 109.5° |
| C30 | C22 | C11 | 125.9° | 126.8° |
| C22 | C30 | O4 | 112.5° | 120.0° |
| C22 | C11 | C24 | 105.7° | 105.4° |
| C22 | C11 | H11 | 127.1° | 127.3° |
| C34 | C24 | C11 | 128.4° | 126.1° |
| C24 | C34 | H15 | 109.5° | 109.5° |
| C24 | C34 | H17 | 109.4° | 109.5° |
| C24 | C34 | H16 | 109.5° | 109.5° |
| C24 | C11 | H11 | 127.1° | 127.4° |
| C21 | C10 | C23 | 105.7° | 105.3° |
| C10 | C21 | C29 | 125.7° | 126.8° |
| C10 | C21 | N5 | 106.6° | 106.3° |
| C21 | C10 | H10 | 127.1° | 127.4° |
| C10 | C23 | C33 | 128.2° | 126.1° |
| C10 | C23 | N1 | 111.3° | 107.8° |
| C23 | C10 | H10 | 127.1° | 127.3° |
| C32 | C31 | C43 | 120.4° | 120.0° |
| C31 | C32 | C36 | 123.8° | 120.0° |
| C31 | C43 | N9 | 113.1° | 109.5° |
| C31 | C43 | H41 | 108.5° | 109.5° |
| C31 | C43 | H42 | 108.6° | 109.5° |
| C32 | C36 | H22 | 109.5° | 109.5° |
| C32 | C36 | H23 | 109.4° | 109.5° |
| C32 | C36 | H21 | 109.5° | 109.5° |
| C21 | C29 | N3 | 122.5° | 120.0° |
| C29 | C21 | N5 | 127.7° | 126.9° |
| C29 | N3 | C25 | 129.0° | 120.0° |
| C39 | N7 | C25 | 127.6° | 125.9° |
| C39 | N7 | C16 | 123.9° | 125.9° |
| N7 | C39 | H31 | 109.5° | 109.4° |
| N7 | C39 | H30 | 109.5° | 109.4° |
| N7 | C39 | H32 | 109.5° | 109.4° |
| O1 | C27 | C12 | 119.3° | 120.0° |
| O1 | C27 | N11 | 122.7° | 120.0° |
| C33 | C23 | N1 | 120.5° | 126.1° |
| C23 | C33 | H13 | 109.5° | 109.5° |
| C23 | C33 | H12 | 109.4° | 109.5° |
| C23 | C33 | H14 | 109.5° | 109.5° |
| C21 | N5 | N1 | 111.5° | 109.7° |
| C21 | N5 | C45 | 130.0° | 125.1° |
| C25 | N7 | C16 | 108.5° | 108.2° |
| N7 | C25 | N3 | 133.7° | 125.5° |
| N7 | C25 | N9 | 108.2° | 109.2° |
| N7 | C16 | C6 | 131.1° | 132.8° |
| N7 | C16 | C15 | 107.5° | 107.1° |
| C23 | N1 | N5 | 104.8° | 110.9° |
| C16 | C6 | C12 | 118.0° | 119.7° |
| C6 | C16 | C15 | 121.4° | 120.0° |
| C16 | C6 | H6 | 121.0° | 120.1° |
| C6 | C12 | C27 | 119.6° | 120.0° |
| C6 | C12 | C2 | 120.3° | 120.0° |
| C12 | C6 | H6 | 121.0° | 120.2° |
| N3 | C25 | N9 | 117.8° | 125.4° |
| C25 | N9 | C15 | 108.8° | 108.3° |
| C25 | N9 | C43 | 125.9° | 125.8° |
| C16 | C15 | N9 | 107.0° | 107.2° |
| C16 | C15 | C4 | 120.8° | 120.1° |
| C12 | C27 | N11 | 117.9° | 120.0° |
| C27 | C12 | C2 | 120.0° | 120.0° |
| C27 | N11 | H49 | 120.0° | 120.0° |
| C27 | N11 | H50 | 120.0° | 120.0° |
| C12 | C2 | C4 | 121.2° | 120.1° |
| C12 | C2 | H2 | 119.4° | 119.9° |
| C15 | N9 | C43 | 125.1° | 125.9° |
| N9 | C15 | C4 | 132.1° | 132.7° |
| N9 | C43 | H41 | 108.6° | 109.5° |
| N9 | C43 | H42 | 108.5° | 109.4° |
| C15 | C4 | C2 | 118.2° | 120.1° |
| C15 | C4 | H4 | 120.9° | 120.0° |
| C2 | C4 | H4 | 120.9° | 120.0° |
| C4 | C2 | H2 | 119.4° | 119.9° |
| N1 | N5 | C45 | 118.4° | 125.2° |
| N5 | C45 | C37 | 112.0° | 109.5° |
| N5 | C45 | H46 | 108.8° | 109.5° |
| N5 | C45 | H45 | 108.9° | 109.5° |
| C45 | C37 | H24 | 109.5° | 109.5° |
| C45 | C37 | H26 | 109.4° | 109.5° |
| C45 | C37 | H25 | 109.5° | 109.5° |
| C37 | C45 | H46 | 108.8° | 109.5° |
| C37 | C45 | H45 | 108.8° | 109.5° |
| H51 | N12 | H52 | 120.0° | 119.9° |
| H13 | C33 | H12 | 109.5° | 109.5° |
| H13 | C33 | H14 | 109.5° | 109.5° |
| H12 | C33 | H14 | 109.5° | 109.5° |
| H15 | C34 | H17 | 109.5° | 109.5° |
| H15 | C34 | H16 | 109.4° | 109.5° |
| H17 | C34 | H16 | 109.5° | 109.5° |
| H18 | C35 | H19 | 109.5° | 109.5° |
| H18 | C35 | H20 | 109.4° | 109.5° |
| H19 | C35 | H20 | 109.5° | 109.4° |
| H22 | C36 | H23 | 109.5° | 109.4° |
| H22 | C36 | H21 | 109.4° | 109.4° |
| H23 | C36 | H21 | 109.5° | 109.4° |
| H24 | C37 | H26 | 109.5° | 109.5° |
| H24 | C37 | H25 | 109.5° | 109.4° |
| H26 | C37 | H25 | 109.5° | 109.4° |
| H27 | C38 | H28 | 109.4° | 109.5° |
| H27 | C38 | H29 | 109.5° | 109.4° |
| H28 | C38 | H29 | 109.5° | 109.5° |
| H31 | C39 | H30 | 109.5° | 109.5° |
| H31 | C39 | H32 | 109.5° | 109.5° |
| H30 | C39 | H32 | 109.4° | 109.5° |
| H35 | C40 | H34 | 109.5° | 109.5° |
| H35 | C40 | H33 | 109.5° | 109.5° |
| H34 | C40 | H33 | 109.4° | 109.4° |
| H36 | C41 | H37 | 109.5° | 109.5° |
| H36 | C41 | H38 | 109.5° | 109.5° |
| H37 | C41 | H38 | 109.5° | 109.4° |
| H40 | C42 | H39 | 109.4° | 109.5° |
| H41 | C43 | H42 | 109.5° | 109.5° |
| H44 | C44 | H43 | 109.5° | 109.5° |
| H46 | C45 | H45 | 109.5° | 109.4° |
| H47 | C46 | H48 | 109.5° | 109.4° |
| H49 | N11 | H50 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C19 | C9 | C5 | 178.7° | 179.4° |
| O5 | C19 | C9 | C14 | 179.9° | 180.0° |
| O5 | C19 | C5 | C1 | 179.3° | 180.0° |
| O5 | C19 | C5 | H5 | 0.8° | 0.3° |
| O5 | C19 | C9 | H9 | 0.1° | 0.0° |
| C19 | O5 | C41 | H36 | 180.0° | 60.0° |
| C19 | O5 | C41 | H37 | 60.0° | 180.0° |
| C19 | O5 | C41 | H38 | 60.0° | 60.1° |
| C41 | O5 | C19 | C9 | 136.6° | 180.0° |
| C41 | O5 | C19 | C5 | 44.7° | 0.6° |
| O5 | C41 | H36 | H37 | 120.0° | 120.0° |
| O5 | C41 | H36 | H38 | 120.0° | 120.0° |
| O5 | C41 | H37 | H38 | 120.0° | 119.9° |
| C19 | C9 | C14 | H9 | 180.0° | 180.0° |
| C9 | C19 | C5 | C1 | 0.6° | 0.6° |
| C19 | C9 | C14 | C42 | 179.1° | 180.0° |
| C19 | C9 | C14 | C3 | 1.5° | 0.3° |
| C9 | C19 | C5 | H5 | 179.4° | 179.8° |
| C5 | C19 | C9 | C14 | 1.2° | 0.6° |
| C19 | C5 | C1 | H5 | 180.0° | 179.6° |
| C19 | C5 | C1 | C3 | 0.3° | 0.3° |
| C19 | C5 | C1 | H1 | 179.7° | 179.8° |
| C5 | C19 | C9 | H9 | 178.8° | 179.4° |
| C9 | C14 | C42 | C3 | 177.6° | 179.7° |
| C9 | C14 | C3 | C1 | 1.2° | 0.0° |
| C9 | C14 | C42 | O6 | 16.1° | 90.0° |
| C9 | C14 | C3 | H3 | 178.8° | 180.0° |
| C9 | C14 | C42 | H40 | 104.5° | 150.0° |
| C9 | C14 | C42 | H39 | 136.6° | 30.0° |
| C5 | C1 | C3 | C14 | 0.6° | 0.0° |
| C5 | C1 | C3 | H1 | 180.0° | 179.8° |
| C5 | C1 | C3 | H3 | 179.4° | 180.0° |
| C38 | C46 | N6 | H47 | 120.4° | 120.0° |
| C38 | C46 | N6 | H48 | 120.4° | 120.1° |
| C38 | C46 | N6 | N2 | 85.7° | 86.1° |
| C38 | C46 | N6 | C22 | 93.0° | 93.9° |
| C46 | C38 | H27 | H28 | 120.0° | 120.0° |
| C46 | C38 | H27 | H29 | 120.0° | 120.0° |
| C46 | C38 | H28 | H29 | 120.0° | 120.0° |
| C38 | C46 | H47 | H48 | 118.8° | 120.0° |
| C46 | N6 | N2 | C22 | 178.9° | 180.0° |
| C46 | N6 | N2 | C24 | 179.4° | 179.8° |
| C46 | N6 | C22 | C30 | 4.5° | 0.0° |
| C46 | N6 | C22 | C11 | 179.1° | 179.7° |
| N6 | C46 | C38 | H27 | 180.0° | 180.0° |
| N6 | C46 | C38 | H28 | 60.0° | 60.0° |
| N6 | C46 | C38 | H29 | 60.0° | 60.1° |
| N6 | C46 | H47 | H48 | 118.8° | 120.0° |
| C42 | C14 | C3 | C1 | 178.9° | 179.7° |
| C14 | C42 | O6 | H40 | 120.5° | 120.0° |
| C14 | C42 | O6 | H39 | 120.5° | 120.0° |
| C14 | C42 | O6 | C20 | 172.9° | 180.0° |
| C42 | C14 | C3 | H3 | 1.1° | 0.3° |
| C42 | C14 | C9 | H9 | 0.9° | 0.0° |
| C14 | C42 | H40 | H39 | 118.4° | 120.0° |
| C14 | C3 | C1 | H3 | 180.0° | 179.9° |
| C3 | C14 | C42 | O6 | 166.3° | 89.7° |
| C14 | C3 | C1 | H1 | 179.4° | 179.9° |
| C3 | C14 | C9 | H9 | 178.5° | 179.7° |
| C3 | C14 | C42 | H40 | 73.1° | 30.3° |
| C3 | C14 | C42 | H39 | 45.8° | 150.3° |
| C3 | C1 | C5 | H5 | 179.8° | 180.0° |
| C42 | O6 | C20 | C8 | 12.5° | 0.0° |
| C42 | O6 | C20 | C18 | 166.8° | 179.7° |
| O6 | C42 | H40 | H39 | 118.5° | 120.0° |
| O6 | C20 | C8 | C18 | 179.3° | 179.7° |
| O6 | C20 | C8 | C13 | 179.7° | 180.0° |
| O6 | C20 | C18 | N10 | 1.7° | 0.3° |
| O6 | C20 | C18 | C17 | 179.3° | 180.0° |
| O6 | C20 | C8 | H8 | 0.3° | 0.1° |
| C20 | O6 | C42 | H40 | 66.5° | 60.0° |
| C20 | O6 | C42 | H39 | 52.4° | 60.0° |
| N12 | C28 | C13 | C8 | 142.4° | 0.0° |
| N12 | C28 | C13 | O2 | 179.4° | 179.9° |
| N12 | C28 | C13 | C7 | 40.5° | 179.9° |
| C28 | N12 | H51 | H52 | 180.0° | 179.9° |
| C20 | C8 | C13 | H8 | 180.0° | 179.9° |
| C20 | C8 | C13 | C28 | 179.6° | 180.0° |
| C20 | C8 | C13 | C7 | 2.5° | 0.0° |
| C8 | C20 | C18 | N10 | 178.9° | 180.0° |
| C8 | C20 | C18 | C17 | 0.1° | 0.3° |
| C18 | C20 | C8 | C13 | 1.0° | 0.3° |
| C20 | C18 | N10 | C44 | 3.8° | 0.0° |
| C20 | C18 | N10 | C17 | 179.1° | 179.7° |
| C20 | C18 | N10 | C26 | 179.9° | 179.9° |
| C20 | C18 | C17 | C7 | 0.5° | 0.0° |
| C20 | C18 | C17 | N8 | 179.9° | 180.0° |
| C18 | C20 | C8 | H8 | 179.1° | 179.8° |
| C8 | C13 | C28 | C7 | 177.1° | 179.9° |
| C8 | C13 | C28 | O2 | 38.2° | 180.0° |
| C8 | C13 | C7 | C17 | 3.0° | 0.3° |
| C8 | C13 | C7 | H7 | 177.0° | 179.9° |
| N10 | C44 | C32 | H44 | 120.6° | 119.9° |
| N10 | C44 | C32 | H43 | 120.6° | 120.0° |
| C44 | N10 | C18 | C26 | 176.1° | 179.9° |
| C44 | N10 | C18 | C17 | 177.1° | 179.7° |
| C44 | N10 | C26 | N4 | 8.3° | 0.1° |
| C44 | N10 | C26 | N8 | 177.1° | 179.8° |
| N10 | C44 | C32 | C31 | 179.4° | 98.8° |
| N10 | C44 | C32 | C36 | 1.7° | 81.3° |
| N10 | C44 | H44 | H43 | 118.4° | 120.0° |
| C44 | C32 | C31 | C35 | 0.1° | 4.7° |
| C32 | C44 | N10 | C18 | 94.7° | 95.0° |
| C32 | C44 | N10 | C26 | 80.8° | 85.0° |
| C44 | C32 | C31 | C36 | 178.9° | 179.9° |
| C44 | C32 | C31 | C43 | 179.1° | 175.2° |
| C44 | C32 | C36 | H22 | 180.0° | 91.2° |
| C44 | C32 | C36 | H23 | 60.0° | 28.7° |
| C44 | C32 | C36 | H21 | 60.0° | 148.7° |
| C32 | C44 | H44 | H43 | 118.3° | 120.1° |
| C35 | C31 | C32 | C43 | 179.0° | 180.0° |
| C35 | C31 | C32 | C36 | 178.8° | 175.2° |
| C35 | C31 | C43 | N9 | 2.8° | 64.8° |
| C31 | C35 | H18 | H19 | 120.0° | 120.0° |
| C31 | C35 | H18 | H20 | 120.0° | 120.0° |
| C31 | C35 | H19 | H20 | 120.0° | 120.0° |
| C35 | C31 | C43 | H41 | 117.7° | 55.2° |
| C35 | C31 | C43 | H42 | 123.3° | 175.2° |
| N2 | N6 | C22 | C30 | 176.7° | 180.0° |
| N2 | N6 | C22 | C11 | 0.3° | 0.2° |
| N6 | N2 | C24 | C34 | 179.8° | 179.9° |
| N6 | N2 | C24 | C11 | 0.5° | 0.0° |
| N2 | N6 | C46 | H47 | 34.7° | 33.9° |
| N2 | N6 | C46 | H48 | 153.9° | 153.8° |
| C22 | N6 | N2 | C24 | 0.5° | 0.1° |
| N6 | C22 | C30 | N4 | 10.5° | 5.7° |
| N6 | C22 | C30 | C11 | 175.8° | 179.7° |
| N6 | C22 | C11 | C24 | 0.0° | 0.2° |
| N6 | C22 | C30 | O4 | 176.3° | 174.3° |
| N6 | C22 | C11 | H11 | 180.0° | 179.7° |
| C22 | N6 | C46 | H47 | 146.6° | 146.1° |
| C22 | N6 | C46 | H48 | 27.4° | 26.2° |
| N2 | C24 | C11 | C22 | 0.3° | 0.1° |
| N2 | C24 | C34 | C11 | 179.7° | 179.8° |
| N2 | C24 | C11 | H11 | 179.7° | 179.8° |
| N2 | C24 | C34 | H15 | 0.0° | 90.2° |
| N2 | C24 | C34 | H17 | 120.0° | 29.8° |
| N2 | C24 | C34 | H16 | 120.0° | 149.8° |
| C28 | C13 | C7 | C17 | 180.0° | 179.7° |
| C28 | C13 | C7 | H7 | 0.0° | 0.1° |
| C28 | C13 | C8 | H8 | 0.4° | 0.1° |
| C13 | C28 | N12 | H51 | 179.4° | 0.1° |
| C13 | C28 | N12 | H52 | 0.6° | 180.0° |
| C13 | C7 | C17 | C18 | 2.0° | 0.3° |
| C7 | C13 | C28 | O2 | 138.9° | 0.0° |
| C13 | C7 | C17 | H7 | 180.0° | 179.6° |
| C13 | C7 | C17 | N8 | 178.7° | 179.7° |
| C7 | C13 | C8 | H8 | 177.5° | 179.9° |
| N10 | C18 | C17 | C7 | 179.7° | 179.8° |
| N10 | C18 | C17 | N8 | 0.8° | 0.2° |
| C18 | N10 | C26 | N4 | 175.4° | 179.9° |
| C18 | N10 | C26 | N8 | 0.9° | 0.3° |
| C18 | N10 | C44 | H44 | 25.8° | 25.0° |
| C18 | N10 | C44 | H43 | 144.8° | 145.0° |
| C17 | C18 | N10 | C26 | 1.0° | 0.3° |
| C18 | C17 | C7 | N8 | 179.3° | 179.9° |
| C18 | C17 | N8 | C26 | 0.3° | 0.1° |
| C18 | C17 | N8 | C40 | 178.8° | 180.0° |
| C18 | C17 | C7 | H7 | 178.0° | 179.9° |
| O2 | C28 | N12 | H51 | 0.0° | 180.0° |
| O2 | C28 | N12 | H52 | 180.0° | 0.1° |
| N10 | C26 | N8 | C17 | 0.3° | 0.1° |
| N10 | C26 | N4 | N8 | 173.1° | 179.8° |
| N10 | C26 | N4 | C30 | 160.8° | 171.6° |
| N10 | C26 | N8 | C40 | 178.1° | 179.8° |
| C26 | N10 | C44 | H44 | 158.6° | 155.1° |
| C26 | N10 | C44 | H43 | 39.7° | 35.1° |
| O3 | C29 | C21 | C10 | 7.4° | 0.1° |
| O3 | C29 | C21 | N3 | 167.3° | 180.0° |
| O3 | C29 | C21 | N5 | 176.1° | 179.9° |
| O3 | C29 | N3 | C25 | 31.6° | 57.6° |
| C7 | C17 | N8 | C26 | 179.7° | 180.0° |
| C7 | C17 | N8 | C40 | 1.8° | 0.1° |
| C17 | N8 | C26 | N4 | 174.0° | 180.0° |
| C17 | N8 | C26 | C40 | 178.4° | 179.9° |
| N8 | C17 | C7 | H7 | 1.3° | 0.0° |
| C17 | N8 | C40 | H35 | 180.0° | 23.8° |
| C17 | N8 | C40 | H34 | 60.0° | 143.8° |
| C17 | N8 | C40 | H33 | 60.0° | 96.3° |
| N4 | C26 | N8 | C40 | 4.4° | 0.1° |
| C26 | N4 | C30 | C22 | 169.3° | 126.8° |
| C26 | N4 | C30 | O4 | 26.5° | 53.2° |
| N8 | C26 | N4 | C30 | 26.1° | 8.5° |
| C26 | N8 | C40 | H35 | 1.8° | 156.1° |
| C26 | N8 | C40 | H34 | 118.2° | 36.1° |
| C26 | N8 | C40 | H33 | 121.8° | 83.8° |
| N4 | C30 | C22 | O4 | 165.8° | 180.0° |
| N4 | C30 | C22 | C11 | 173.7° | 174.6° |
| N8 | C40 | H35 | H34 | 120.0° | 120.0° |
| N8 | C40 | H35 | H33 | 120.0° | 120.0° |
| N8 | C40 | H34 | H33 | 120.0° | 120.0° |
| C30 | C22 | C11 | C24 | 176.5° | 179.9° |
| C30 | C22 | C11 | H11 | 3.5° | 0.0° |
| C22 | C11 | C24 | C34 | 180.0° | 180.0° |
| C22 | C11 | C24 | H11 | 180.0° | 179.9° |
| C11 | C22 | C30 | O4 | 7.9° | 5.4° |
| C34 | C24 | C11 | H11 | 0.0° | 0.1° |
| C24 | C34 | H15 | H17 | 120.0° | 120.0° |
| C24 | C34 | H15 | H16 | 120.0° | 120.0° |
| C24 | C34 | H17 | H16 | 120.0° | 120.0° |
| C11 | C24 | C34 | H15 | 179.6° | 90.0° |
| C11 | C24 | C34 | H17 | 60.3° | 150.0° |
| C11 | C24 | C34 | H16 | 59.6° | 30.0° |
| C21 | C10 | C23 | H10 | 180.0° | 179.9° |
| C10 | C21 | C29 | N5 | 176.5° | 180.0° |
| C10 | C21 | C29 | N3 | 174.7° | 180.0° |
| C21 | C10 | C23 | C33 | 179.9° | 180.0° |
| C21 | C10 | C23 | N1 | 0.5° | 0.1° |
| C10 | C21 | N5 | N1 | 0.0° | 0.0° |
| C10 | C21 | N5 | C45 | 178.6° | 179.9° |
| C23 | C10 | C21 | C29 | 176.8° | 180.0° |
| C10 | C23 | C33 | N1 | 179.3° | 180.0° |
| C23 | C10 | C21 | N5 | 0.3° | 0.0° |
| C10 | C23 | N1 | N5 | 0.5° | 0.1° |
| C10 | C23 | C33 | H13 | 179.3° | 90.0° |
| C10 | C23 | C33 | H12 | 60.7° | 149.9° |
| C10 | C23 | C33 | H14 | 59.3° | 30.0° |
| C32 | C31 | C43 | N9 | 176.3° | 115.1° |
| C32 | C31 | C35 | H18 | 180.0° | 93.9° |
| C32 | C31 | C35 | H19 | 60.0° | 146.1° |
| C32 | C31 | C35 | H20 | 60.0° | 26.1° |
| C31 | C32 | C36 | H22 | 1.1° | 88.7° |
| C31 | C32 | C36 | H23 | 121.1° | 151.3° |
| C31 | C32 | C36 | H21 | 118.9° | 31.3° |
| C32 | C31 | C43 | H41 | 63.2° | 124.8° |
| C32 | C31 | C43 | H42 | 55.8° | 4.9° |
| C31 | C32 | C44 | H44 | 60.1° | 141.3° |
| C31 | C32 | C44 | H43 | 58.8° | 21.3° |
| C43 | C31 | C32 | C36 | 0.2° | 4.8° |
| C31 | C43 | N9 | C25 | 74.3° | 95.5° |
| C31 | C43 | N9 | C15 | 100.0° | 84.5° |
| C31 | C43 | N9 | H41 | 120.5° | 120.0° |
| C31 | C43 | N9 | H42 | 120.5° | 120.0° |
| C43 | C31 | C35 | H18 | 0.9° | 86.2° |
| C43 | C31 | C35 | H19 | 119.1° | 33.9° |
| C43 | C31 | C35 | H20 | 120.9° | 153.8° |
| C31 | C43 | H41 | H42 | 118.4° | 120.0° |
| C32 | C36 | H22 | H23 | 120.0° | 120.0° |
| C32 | C36 | H22 | H21 | 120.0° | 120.1° |
| C32 | C36 | H23 | H21 | 120.0° | 120.1° |
| C36 | C32 | C44 | H44 | 118.9° | 38.6° |
| C36 | C32 | C44 | H43 | 122.2° | 158.7° |
| C21 | C29 | N3 | C25 | 162.5° | 122.4° |
| C29 | C21 | N5 | N1 | 177.0° | 180.0° |
| C29 | C21 | N5 | C45 | 4.4° | 0.1° |
| C29 | C21 | C10 | H10 | 3.2° | 0.0° |
| N3 | C29 | C21 | N5 | 8.8° | 0.0° |
| C29 | N3 | C25 | N7 | 23.6° | 9.3° |
| C29 | N3 | C25 | N9 | 162.9° | 170.6° |
| C39 | N7 | C25 | C16 | 178.7° | 179.9° |
| C39 | N7 | C16 | C6 | 2.0° | 0.0° |
| C39 | N7 | C25 | N3 | 4.2° | 0.0° |
| C39 | N7 | C25 | N9 | 178.1° | 179.9° |
| C39 | N7 | C16 | C15 | 179.4° | 179.8° |
| N7 | C39 | H31 | H30 | 120.0° | 120.0° |
| N7 | C39 | H31 | H32 | 120.0° | 120.0° |
| N7 | C39 | H30 | H32 | 120.0° | 120.0° |
| O1 | C27 | C12 | C6 | 133.5° | 0.1° |
| O1 | C27 | C12 | N11 | 179.5° | 179.9° |
| O1 | C27 | C12 | C2 | 42.6° | 179.8° |
| O1 | C27 | N11 | H49 | 0.0° | 180.0° |
| O1 | C27 | N11 | H50 | 180.0° | 0.0° |
| C33 | C23 | N1 | N5 | 179.9° | 179.9° |
| C33 | C23 | C10 | H10 | 0.1° | 0.0° |
| C23 | C33 | H13 | H12 | 120.0° | 120.0° |
| C23 | C33 | H13 | H14 | 120.0° | 120.0° |
| C23 | C33 | H12 | H14 | 120.0° | 120.0° |
| C21 | N5 | N1 | C23 | 0.3° | 0.1° |
| C21 | N5 | N1 | C45 | 178.8° | 179.9° |
| C21 | N5 | C45 | C37 | 80.7° | 90.0° |
| N5 | C21 | C10 | H10 | 179.7° | 180.0° |
| C21 | N5 | C45 | H46 | 39.7° | 30.1° |
| C21 | N5 | C45 | H45 | 159.0° | 150.0° |
| C25 | N7 | C16 | C6 | 179.2° | 180.0° |
| N7 | C25 | N3 | N9 | 173.5° | 179.9° |
| C25 | N7 | C16 | C15 | 0.7° | 0.2° |
| N7 | C25 | N9 | C15 | 1.6° | 0.1° |
| N7 | C25 | N9 | C43 | 176.7° | 179.9° |
| C25 | N7 | C39 | H31 | 180.0° | 35.6° |
| C25 | N7 | C39 | H30 | 60.0° | 155.6° |
| C25 | N7 | C39 | H32 | 60.0° | 84.4° |
| N7 | C16 | C6 | C15 | 178.4° | 179.8° |
| N7 | C16 | C6 | C12 | 178.9° | 180.0° |
| C16 | N7 | C25 | N3 | 174.5° | 179.9° |
| C16 | N7 | C25 | N9 | 0.6° | 0.2° |
| N7 | C16 | C15 | N9 | 1.6° | 0.2° |
| N7 | C16 | C15 | C4 | 179.7° | 179.8° |
| N7 | C16 | C6 | H6 | 1.1° | 0.2° |
| C16 | N7 | C39 | H31 | 1.5° | 144.4° |
| C16 | N7 | C39 | H30 | 121.5° | 24.3° |
| C16 | N7 | C39 | H32 | 118.5° | 95.7° |
| C23 | N1 | N5 | C45 | 179.1° | 180.0° |
| N1 | C23 | C10 | H10 | 179.5° | 180.0° |
| N1 | C23 | C33 | H13 | 0.0° | 90.0° |
| N1 | C23 | C33 | H12 | 120.0° | 30.0° |
| N1 | C23 | C33 | H14 | 120.0° | 150.0° |
| C16 | C6 | C12 | H6 | 180.0° | 179.8° |
| C16 | C6 | C12 | C27 | 179.7° | 180.0° |
| C16 | C6 | C12 | C2 | 4.1° | 0.2° |
| C6 | C16 | C15 | N9 | 179.7° | 180.0° |
| C6 | C16 | C15 | C4 | 1.6° | 0.1° |
| C12 | C6 | C16 | C15 | 2.8° | 0.2° |
| C6 | C12 | C27 | C2 | 176.1° | 179.7° |
| C6 | C12 | C27 | N11 | 46.9° | 180.0° |
| C6 | C12 | C2 | C4 | 4.5° | 0.0° |
| C6 | C12 | C2 | H2 | 175.5° | 180.0° |
| N3 | C25 | N9 | C15 | 176.7° | 180.0° |
| N3 | C25 | N9 | C43 | 8.2° | 0.1° |
| C25 | N9 | C15 | C16 | 2.0° | 0.1° |
| C25 | N9 | C15 | C43 | 175.1° | 180.0° |
| C25 | N9 | C15 | C4 | 179.7° | 179.9° |
| C25 | N9 | C43 | H41 | 46.2° | 24.5° |
| C25 | N9 | C43 | H42 | 165.2° | 144.5° |
| C16 | C15 | N9 | C4 | 177.8° | 179.9° |
| C16 | C15 | N9 | C43 | 177.1° | 179.9° |
| C16 | C15 | C4 | C2 | 1.8° | 0.3° |
| C16 | C15 | C4 | H4 | 178.2° | 180.0° |
| C15 | C16 | C6 | H6 | 177.3° | 180.0° |
| C27 | C12 | C2 | C4 | 179.4° | 179.7° |
| C27 | C12 | C6 | H6 | 0.2° | 0.3° |
| C27 | C12 | C2 | H2 | 0.6° | 0.3° |
| C12 | C27 | N11 | H49 | 179.5° | 0.0° |
| C12 | C27 | N11 | H50 | 0.5° | 180.0° |
| N11 | C27 | C12 | C2 | 136.9° | 0.3° |
| C27 | N11 | H49 | H50 | 180.0° | 180.0° |
| C12 | C2 | C4 | C15 | 3.2° | 0.3° |
| C12 | C2 | C4 | H2 | 180.0° | 179.9° |
| C12 | C2 | C4 | H4 | 176.8° | 180.0° |
| C2 | C12 | C6 | H6 | 175.9° | 180.0° |
| N9 | C15 | C4 | C2 | 179.3° | 179.7° |
| N9 | C15 | C4 | H4 | 0.7° | 0.1° |
| C15 | N9 | C43 | H41 | 139.4° | 155.5° |
| C15 | N9 | C43 | H42 | 20.5° | 35.5° |
| C43 | N9 | C15 | C4 | 5.1° | 0.1° |
| N9 | C43 | H41 | H42 | 118.3° | 119.9° |
| C15 | C4 | C2 | H4 | 180.0° | 179.6° |
| C15 | C4 | C2 | H2 | 176.8° | 179.7° |
| N1 | N5 | C45 | C37 | 97.9° | 89.9° |
| N1 | N5 | C45 | H46 | 141.8° | 150.0° |
| N1 | N5 | C45 | H45 | 22.5° | 30.1° |
| N5 | C45 | C37 | H46 | 120.4° | 120.0° |
| N5 | C45 | C37 | H45 | 120.4° | 120.0° |
| N5 | C45 | C37 | H24 | 180.0° | 60.1° |
| N5 | C45 | C37 | H26 | 60.0° | 60.0° |
| N5 | C45 | C37 | H25 | 60.0° | 180.0° |
| N5 | C45 | H46 | H45 | 118.9° | 120.0° |
| C45 | C37 | H24 | H26 | 120.0° | 120.1° |
| C45 | C37 | H24 | H25 | 120.0° | 120.0° |
| C45 | C37 | H26 | H25 | 120.0° | 120.0° |
| C37 | C45 | H46 | H45 | 118.8° | 120.0° |
| H4 | C4 | C2 | H2 | 3.2° | 0.1° |
| H5 | C5 | C1 | H1 | 0.3° | 0.2° |
| H1 | C1 | C3 | H3 | 0.6° | 0.2° |
| H13 | C33 | H12 | H14 | 120.0° | 120.0° |
| H15 | C34 | H17 | H16 | 120.0° | 120.0° |
| H18 | C35 | H19 | H20 | 119.9° | 120.0° |
| H22 | C36 | H23 | H21 | 120.0° | 119.9° |
| H24 | C37 | H26 | H25 | 120.0° | 119.9° |
| H24 | C37 | C45 | H46 | 59.6° | 59.9° |
| H24 | C37 | C45 | H45 | 59.6° | 179.9° |
| H26 | C37 | C45 | H46 | 179.7° | 180.0° |
| H26 | C37 | C45 | H45 | 60.4° | 60.0° |
| H25 | C37 | C45 | H46 | 60.4° | 60.0° |
| H25 | C37 | C45 | H45 | 179.6° | 60.0° |
| H27 | C38 | H28 | H29 | 120.0° | 120.0° |
| H27 | C38 | C46 | H47 | 59.6° | 60.0° |
| H27 | C38 | C46 | H48 | 59.6° | 59.9° |
| H28 | C38 | C46 | H47 | 60.4° | 60.0° |
| H28 | C38 | C46 | H48 | 179.6° | 180.0° |
| H29 | C38 | C46 | H47 | 179.6° | 180.0° |
| H29 | C38 | C46 | H48 | 60.4° | 60.0° |
| H31 | C39 | H30 | H32 | 120.0° | 120.1° |
| H35 | C40 | H34 | H33 | 120.0° | 120.0° |
| H36 | C41 | H37 | H38 | 120.0° | 120.0° |
