A1AZY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C3 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.48Å | 1.48Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O2 | sing | 1.36Å | 1.37Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C26 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C27 | sing | 1.35Å | 1.33Å | |
| C27 | O3 | doub | 1.21Å | 1.24Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.54Å | 1.54Å | |
| C30 | C31 | sing | 1.54Å | 1.52Å | |
| C31 | C32 | sing | 1.55Å | 1.50Å | |
| C32 | C33 | sing | 1.55Å | 1.52Å | |
| C28 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C34 | sing | 1.47Å | 1.46Å | |
| C34 | C35 | sing | 1.55Å | 1.52Å | |
| C35 | C36 | sing | 1.53Å | 1.55Å | |
| C36 | C37 | sing | 1.54Å | 1.54Å | |
| C37 | C38 | sing | 1.55Å | 1.52Å | |
| C38 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | C39 | sing | 1.35Å | 1.35Å | |
| C39 | O4 | doub | 1.21Å | 1.22Å | |
| C39 | C40 | sing | 1.51Å | 1.52Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C40 | N6 | sing | 1.47Å | 1.50Å | |
| N5 | C42 | sing | 1.48Å | 1.47Å | |
| C36 | C43 | sing | 1.50Å | 1.53Å | |
| C43 | O5 | doub | 1.21Å | 1.23Å | |
| C26 | C44 | sing | 1.51Å | 1.52Å | |
| C44 | O6 | doub | 1.21Å | 1.22Å | |
| C44 | N7 | sing | 1.35Å | 1.36Å | |
| N7 | C45 | sing | 1.47Å | 1.48Å | |
| C45 | C46 | sing | 1.53Å | 1.52Å | |
| C46 | C47 | sing | 1.52Å | 1.52Å | |
| C47 | C48 | sing | 1.52Å | 1.53Å | |
| C48 | N8 | sing | 1.47Å | 1.45Å | |
| C48 | C49 | sing | 1.51Å | 1.51Å | |
| C49 | O7 | doub | 1.21Å | 1.20Å | |
| C49 | O8 | sing | 1.34Å | 1.33Å | |
| O8 | C50 | sing | 1.45Å | 1.45Å | |
| C50 | C51 | sing | 1.53Å | 1.53Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | C53 | sing | 1.53Å | 1.53Å | |
| C51 | C54 | sing | 1.53Å | 1.53Å | |
| N1 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C33 | sing | 1.54Å | 1.54Å | |
| N4 | C43 | sing | 1.35Å | 1.34Å | |
| N7 | N8 | sing | 1.37Å | 1.39Å | |
| C4 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C54 | sing | 1.51Å | 1.50Å | |
| C13 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C36 | C42 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H39 | sing | 1.09Å | 1.10Å | |
| C37 | H41 | sing | 1.09Å | 1.10Å | |
| C37 | H42 | sing | 1.09Å | 1.10Å | |
| C38 | H43 | sing | 1.09Å | 1.10Å | |
| C38 | H44 | sing | 1.09Å | 1.10Å | |
| C40 | H45 | sing | 1.09Å | 1.10Å | |
| C41 | H48 | sing | 1.09Å | 1.10Å | |
| C41 | H46 | sing | 1.09Å | 1.10Å | |
| C41 | H47 | sing | 1.09Å | 1.10Å | |
| C42 | H52 | sing | 1.09Å | 1.10Å | |
| C42 | H53 | sing | 1.09Å | 1.10Å | |
| C45 | H54 | sing | 1.09Å | 1.10Å | |
| C45 | H55 | sing | 1.09Å | 1.10Å | |
| C46 | H57 | sing | 1.09Å | 1.10Å | |
| C46 | H56 | sing | 1.09Å | 1.10Å | |
| C47 | H58 | sing | 1.09Å | 1.10Å | |
| C47 | H59 | sing | 1.09Å | 1.10Å | |
| C48 | H60 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C50 | H62 | sing | 1.09Å | 1.10Å | |
| C50 | H63 | sing | 1.09Å | 1.10Å | |
| C52 | H65 | sing | 1.09Å | 1.10Å | |
| C52 | H66 | sing | 1.09Å | 1.10Å | |
| C52 | H64 | sing | 1.09Å | 1.10Å | |
| C53 | H67 | sing | 1.09Å | 1.10Å | |
| C53 | H69 | sing | 1.09Å | 1.10Å | |
| C53 | H68 | sing | 1.09Å | 1.10Å | |
| C54 | H70 | sing | 1.09Å | 1.10Å | |
| C54 | H71 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å | |
| N6 | H51 | sing | 1.01Å | 1.00Å | |
| N6 | H49 | sing | 1.01Å | 1.00Å | |
| N8 | H61 | sing | 1.01Å | 1.00Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 108.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.6° | 109.5° |
| C1 | C2 | H4 | 109.6° | 109.5° |
| C2 | N1 | C3 | 127.1° | 125.1° |
| C2 | N1 | C18 | 123.7° | 125.1° |
| N1 | C2 | H5 | 109.6° | 109.5° |
| N1 | C2 | H4 | 109.6° | 109.5° |
| N1 | C3 | C4 | 122.9° | 125.1° |
| N1 | C3 | C12 | 109.0° | 109.6° |
| C3 | N1 | C18 | 108.8° | 109.8° |
| C3 | C4 | C5 | 118.9° | 120.6° |
| C4 | C3 | C12 | 128.0° | 125.2° |
| C3 | C4 | C8 | 123.1° | 120.5° |
| C4 | C5 | C6 | 119.7° | 118.3° |
| C5 | C4 | C8 | 118.1° | 118.9° |
| C4 | C5 | H6 | 120.1° | 120.9° |
| C5 | C6 | C7 | 118.3° | 119.3° |
| C6 | C5 | H6 | 120.1° | 120.8° |
| C5 | C6 | H7 | 120.8° | 120.3° |
| C6 | C7 | N2 | 124.0° | 121.1° |
| C7 | C6 | H7 | 120.9° | 120.4° |
| C6 | C7 | H8 | 118.0° | 119.5° |
| C7 | N2 | C8 | 118.8° | 121.9° |
| N2 | C7 | H8 | 118.0° | 119.4° |
| N2 | C8 | C9 | 114.3° | 119.8° |
| N2 | C8 | C4 | 121.1° | 120.6° |
| C8 | C9 | C10 | 113.4° | 109.5° |
| C8 | C9 | O1 | 105.8° | 109.4° |
| C9 | C8 | C4 | 124.6° | 119.7° |
| C8 | C9 | H9 | 109.1° | 109.5° |
| C10 | C9 | O1 | 109.3° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.4° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C10 | C9 | H9 | 109.1° | 109.5° |
| C9 | O1 | C11 | 113.1° | 114.0° |
| O1 | C9 | H9 | 110.2° | 109.5° |
| O1 | C11 | H13 | 109.5° | 109.5° |
| O1 | C11 | H15 | 109.5° | 109.4° |
| O1 | C11 | H14 | 109.5° | 109.4° |
| C3 | C12 | C13 | 107.0° | 106.9° |
| C3 | C12 | C54 | 127.4° | 126.6° |
| C12 | C13 | C14 | 133.5° | 133.8° |
| C13 | C12 | C54 | 125.5° | 126.5° |
| C12 | C13 | C18 | 107.4° | 106.3° |
| C13 | C14 | C15 | 119.6° | 119.5° |
| C14 | C13 | C18 | 119.1° | 119.9° |
| C13 | C14 | H16 | 120.2° | 120.3° |
| C14 | C15 | C16 | 119.4° | 120.1° |
| C14 | C15 | C19 | 120.5° | 120.1° |
| C15 | C14 | H16 | 120.2° | 120.3° |
| C15 | C16 | C17 | 122.2° | 120.8° |
| C16 | C15 | C19 | 120.0° | 119.8° |
| C15 | C16 | H17 | 118.9° | 119.6° |
| C16 | C17 | C18 | 117.5° | 120.2° |
| C17 | C16 | H17 | 118.9° | 119.6° |
| C16 | C17 | H18 | 121.2° | 119.9° |
| C17 | C18 | N1 | 130.2° | 133.0° |
| C17 | C18 | C13 | 122.1° | 119.6° |
| C18 | C17 | H18 | 121.2° | 119.9° |
| C15 | C19 | C20 | 120.1° | 120.1° |
| C15 | C19 | C24 | 121.3° | 120.1° |
| C19 | C20 | C21 | 120.1° | 119.8° |
| C20 | C19 | C24 | 118.5° | 119.8° |
| C19 | C20 | H19 | 120.0° | 120.1° |
| C20 | C21 | O2 | 121.0° | 120.0° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C21 | C20 | H19 | 119.9° | 120.1° |
| O2 | C21 | C22 | 118.4° | 120.0° |
| C21 | O2 | H20 | 109.5° | 114.0° |
| C21 | C22 | C23 | 120.1° | 120.2° |
| C21 | C22 | H21 | 120.0° | 119.9° |
| C22 | C23 | C24 | 119.0° | 120.2° |
| C22 | C23 | C25 | 120.8° | 120.0° |
| C23 | C22 | H21 | 119.9° | 119.9° |
| C24 | C23 | C25 | 120.3° | 119.9° |
| C23 | C24 | C19 | 121.7° | 120.0° |
| C23 | C24 | H22 | 119.2° | 120.0° |
| C23 | C25 | C26 | 110.9° | 109.4° |
| C23 | C25 | H24 | 109.1° | 109.5° |
| C23 | C25 | H23 | 109.1° | 109.5° |
| C25 | C26 | N3 | 111.2° | 109.5° |
| C25 | C26 | C44 | 111.0° | 109.8° |
| C26 | C25 | H24 | 109.1° | 109.5° |
| C26 | C25 | H23 | 109.1° | 109.4° |
| C25 | C26 | H25 | 107.8° | 109.4° |
| C26 | N3 | C27 | 121.4° | 119.9° |
| N3 | C26 | C44 | 109.7° | 109.4° |
| N3 | C26 | H25 | 109.0° | 109.4° |
| C26 | N3 | H26 | 119.3° | 120.0° |
| N3 | C27 | O3 | 123.7° | 120.0° |
| N3 | C27 | C28 | 115.5° | 119.9° |
| C27 | N3 | H26 | 119.3° | 120.1° |
| O3 | C27 | C28 | 120.8° | 120.0° |
| C27 | C28 | C29 | 113.4° | 109.5° |
| C27 | C28 | N4 | 108.5° | 109.5° |
| C27 | C28 | H27 | 105.8° | 109.5° |
| C28 | C29 | C30 | 109.8° | 110.0° |
| C29 | C28 | N4 | 116.1° | 109.5° |
| C28 | C29 | C33 | 114.2° | 110.1° |
| C29 | C28 | H27 | 105.8° | 109.5° |
| C28 | C29 | H28 | 109.7° | 110.0° |
| C29 | C30 | C31 | 105.2° | 106.6° |
| C30 | C29 | C33 | 104.0° | 106.6° |
| C30 | C29 | H28 | 109.5° | 110.0° |
| C29 | C30 | H30 | 110.5° | 110.1° |
| C29 | C30 | H29 | 110.5° | 110.0° |
| C30 | C31 | C32 | 101.8° | 104.2° |
| C31 | C30 | H30 | 110.5° | 110.0° |
| C31 | C30 | H29 | 110.5° | 110.0° |
| C30 | C31 | H32 | 111.4° | 110.5° |
| C30 | C31 | H31 | 111.4° | 110.5° |
| C31 | C32 | C33 | 100.1° | 102.8° |
| C32 | C31 | H32 | 111.4° | 110.6° |
| C32 | C31 | H31 | 111.3° | 110.5° |
| C31 | C32 | H33 | 111.8° | 110.7° |
| C31 | C32 | H34 | 111.8° | 110.8° |
| C32 | C33 | C29 | 102.2° | 104.2° |
| C33 | C32 | H33 | 111.7° | 110.8° |
| C33 | C32 | H34 | 111.7° | 110.8° |
| C32 | C33 | H35 | 111.3° | 110.5° |
| C32 | C33 | H36 | 111.2° | 110.5° |
| C28 | N4 | C34 | 124.0° | 124.4° |
| C28 | N4 | C43 | 121.8° | 124.4° |
| N4 | C28 | H27 | 106.5° | 109.5° |
| N4 | C34 | C35 | 102.0° | 105.5° |
| C34 | N4 | C43 | 113.8° | 111.3° |
| N4 | C34 | H38 | 111.3° | 110.2° |
| N4 | C34 | H37 | 111.3° | 110.3° |
| C34 | C35 | C36 | 105.1° | 101.4° |
| C35 | C34 | H38 | 111.3° | 110.3° |
| C35 | C34 | H37 | 111.3° | 110.2° |
| C34 | C35 | H40 | 110.6° | 111.0° |
| C34 | C35 | H39 | 110.6° | 111.0° |
| C35 | C36 | C37 | 118.4° | 111.5° |
| C35 | C36 | C43 | 102.5° | 105.8° |
| C35 | C36 | C42 | 114.5° | 111.7° |
| C36 | C35 | H40 | 110.6° | 111.1° |
| C36 | C35 | H39 | 110.6° | 111.0° |
| C36 | C37 | C38 | 103.9° | 102.8° |
| C37 | C36 | C43 | 111.5° | 112.2° |
| C37 | C36 | C42 | 100.5° | 103.3° |
| C36 | C37 | H41 | 110.8° | 110.8° |
| C36 | C37 | H42 | 110.8° | 110.7° |
| C37 | C38 | N5 | 103.5° | 107.3° |
| C38 | C37 | H41 | 110.9° | 110.7° |
| C38 | C37 | H42 | 110.9° | 110.7° |
| C37 | C38 | H43 | 110.9° | 109.9° |
| C37 | C38 | H44 | 111.0° | 109.9° |
| C38 | N5 | C39 | 125.1° | 125.6° |
| C38 | N5 | C42 | 111.1° | 108.8° |
| N5 | C38 | H43 | 111.0° | 109.9° |
| N5 | C38 | H44 | 110.9° | 109.9° |
| N5 | C39 | O4 | 120.8° | 120.0° |
| N5 | C39 | C40 | 118.7° | 120.1° |
| C39 | N5 | C42 | 123.8° | 125.7° |
| O4 | C39 | C40 | 120.5° | 120.0° |
| C39 | C40 | C41 | 108.7° | 109.5° |
| C39 | C40 | N6 | 108.3° | 109.5° |
| C39 | C40 | H45 | 110.3° | 109.4° |
| C41 | C40 | N6 | 108.8° | 109.5° |
| C41 | C40 | H45 | 110.3° | 109.4° |
| C40 | C41 | H48 | 109.5° | 109.5° |
| C40 | C41 | H46 | 109.5° | 109.4° |
| C40 | C41 | H47 | 109.5° | 109.5° |
| N6 | C40 | H45 | 110.6° | 109.5° |
| C40 | N6 | H51 | 109.5° | 111.0° |
| C40 | N6 | H49 | 109.5° | 111.0° |
| N5 | C42 | C36 | 103.3° | 104.8° |
| N5 | C42 | H52 | 111.0° | 110.4° |
| N5 | C42 | H53 | 111.0° | 110.5° |
| C36 | C43 | O5 | 125.7° | 125.2° |
| C36 | C43 | N4 | 108.8° | 109.6° |
| C43 | C36 | C42 | 109.7° | 112.4° |
| O5 | C43 | N4 | 125.4° | 125.2° |
| C26 | C44 | O6 | 122.2° | 120.4° |
| C26 | C44 | N7 | 115.6° | 119.2° |
| C44 | C26 | H25 | 108.0° | 109.3° |
| O6 | C44 | N7 | 122.1° | 120.5° |
| C44 | N7 | C45 | 122.2° | 121.0° |
| C44 | N7 | N8 | 121.4° | 119.7° |
| N7 | C45 | C46 | 108.2° | 108.6° |
| C45 | N7 | N8 | 116.4° | 119.2° |
| N7 | C45 | H54 | 109.8° | 109.6° |
| N7 | C45 | H55 | 109.8° | 109.6° |
| C45 | C46 | C47 | 109.9° | 111.3° |
| C46 | C45 | H54 | 109.8° | 109.7° |
| C46 | C45 | H55 | 109.8° | 109.6° |
| C45 | C46 | H57 | 109.4° | 109.1° |
| C45 | C46 | H56 | 109.4° | 109.1° |
| C46 | C47 | C48 | 110.9° | 111.6° |
| C47 | C46 | H57 | 109.3° | 109.1° |
| C47 | C46 | H56 | 109.3° | 109.1° |
| C46 | C47 | H58 | 109.1° | 109.0° |
| C46 | C47 | H59 | 109.1° | 109.0° |
| C47 | C48 | N8 | 108.9° | 109.7° |
| C47 | C48 | C49 | 109.4° | 110.3° |
| C48 | C47 | H58 | 109.1° | 109.1° |
| C48 | C47 | H59 | 109.1° | 109.1° |
| C47 | C48 | H60 | 109.5° | 109.7° |
| N8 | C48 | C49 | 108.8° | 109.0° |
| C48 | N8 | N7 | 113.3° | 110.4° |
| N8 | C48 | H60 | 110.6° | 109.0° |
| C48 | N8 | H61 | 108.5° | 111.0° |
| C48 | C49 | O7 | 123.9° | 120.3° |
| C48 | C49 | O8 | 111.0° | 119.3° |
| C49 | C48 | H60 | 109.7° | 109.1° |
| O7 | C49 | O8 | 125.0° | 120.4° |
| C49 | O8 | C50 | 115.6° | 117.3° |
| O8 | C50 | C51 | 108.2° | 109.4° |
| O8 | C50 | H62 | 109.8° | 109.6° |
| O8 | C50 | H63 | 109.8° | 109.5° |
| C50 | C51 | C52 | 108.2° | 109.5° |
| C50 | C51 | C53 | 110.1° | 109.5° |
| C50 | C51 | C54 | 110.8° | 109.4° |
| C51 | C50 | H62 | 109.8° | 109.4° |
| C51 | C50 | H63 | 109.8° | 109.5° |
| C52 | C51 | C53 | 108.6° | 109.5° |
| C52 | C51 | C54 | 110.9° | 109.4° |
| C51 | C52 | H65 | 109.5° | 109.5° |
| C51 | C52 | H66 | 109.5° | 109.5° |
| C51 | C52 | H64 | 109.5° | 109.5° |
| C53 | C51 | C54 | 108.2° | 109.6° |
| C51 | C53 | H67 | 109.5° | 109.5° |
| C51 | C53 | H69 | 109.5° | 109.5° |
| C51 | C53 | H68 | 109.5° | 109.5° |
| C51 | C54 | C12 | 119.1° | 109.9° |
| C51 | C54 | H70 | 107.0° | 109.4° |
| C51 | C54 | H71 | 107.0° | 109.4° |
| N1 | C18 | C13 | 107.7° | 107.4° |
| C19 | C24 | H22 | 119.1° | 120.0° |
| C33 | C29 | H28 | 109.5° | 110.0° |
| C29 | C33 | H35 | 111.2° | 110.4° |
| C29 | C33 | H36 | 111.3° | 110.5° |
| N7 | N8 | H61 | 108.5° | 111.0° |
| C12 | C54 | H70 | 107.0° | 109.4° |
| C12 | C54 | H71 | 107.0° | 109.4° |
| C36 | C42 | H52 | 111.0° | 110.4° |
| C36 | C42 | H53 | 111.0° | 110.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H12 | C10 | H10 | 109.5° | 109.4° |
| H11 | C10 | H10 | 109.5° | 109.4° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C11 | H14 | 109.4° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| H24 | C25 | H23 | 109.5° | 109.5° |
| H30 | C30 | H29 | 109.5° | 110.0° |
| H32 | C31 | H31 | 109.5° | 110.5° |
| H33 | C32 | H34 | 109.5° | 110.7° |
| H35 | C33 | H36 | 109.5° | 110.6° |
| H38 | C34 | H37 | 109.5° | 110.2° |
| H40 | C35 | H39 | 109.4° | 111.0° |
| H41 | C37 | H42 | 109.5° | 110.8° |
| H43 | C38 | H44 | 109.5° | 110.0° |
| H48 | C41 | H46 | 109.5° | 109.5° |
| H48 | C41 | H47 | 109.4° | 109.5° |
| H46 | C41 | H47 | 109.5° | 109.5° |
| H52 | C42 | H53 | 109.4° | 110.3° |
| H54 | C45 | H55 | 109.5° | 109.8° |
| H57 | C46 | H56 | 109.5° | 109.1° |
| H58 | C47 | H59 | 109.5° | 109.0° |
| H62 | C50 | H63 | 109.5° | 109.5° |
| H65 | C52 | H66 | 109.4° | 109.4° |
| H65 | C52 | H64 | 109.5° | 109.5° |
| H66 | C52 | H64 | 109.5° | 109.5° |
| H67 | C53 | H69 | 109.5° | 109.4° |
| H67 | C53 | H68 | 109.5° | 109.5° |
| H69 | C53 | H68 | 109.5° | 109.5° |
| H70 | C54 | H71 | 109.4° | 109.4° |
| H51 | N6 | H49 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H5 | 119.9° | 120.0° |
| C1 | C2 | N1 | H4 | 119.9° | 120.0° |
| C1 | C2 | N1 | C3 | 88.9° | 90.0° |
| C1 | C2 | N1 | C18 | 82.9° | 90.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 120.3° | 120.0° |
| C2 | N1 | C3 | C18 | 172.9° | 179.9° |
| C2 | N1 | C3 | C4 | 5.4° | 0.7° |
| C2 | N1 | C3 | C12 | 175.1° | 179.3° |
| C2 | N1 | C18 | C17 | 5.4° | 1.7° |
| C2 | N1 | C18 | C13 | 174.9° | 178.1° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | H5 | H4 | 120.2° | 120.0° |
| N1 | C3 | C4 | C12 | 179.4° | 180.0° |
| N1 | C3 | C4 | C5 | 112.2° | 84.3° |
| N1 | C3 | C12 | C13 | 1.8° | 0.8° |
| C3 | N1 | C18 | C17 | 178.6° | 178.4° |
| N1 | C3 | C4 | C8 | 69.0° | 96.1° |
| N1 | C3 | C12 | C54 | 179.0° | 178.8° |
| C3 | N1 | C18 | C13 | 1.7° | 1.8° |
| C3 | N1 | C2 | H5 | 151.2° | 30.0° |
| C3 | N1 | C2 | H4 | 31.0° | 150.0° |
| C3 | C4 | C5 | C8 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 179.4° | 179.9° |
| C3 | C4 | C8 | N2 | 179.1° | 179.8° |
| C3 | C4 | C8 | C9 | 1.5° | 0.0° |
| C4 | C3 | C12 | C13 | 178.7° | 179.2° |
| C4 | C3 | N1 | C18 | 178.3° | 179.4° |
| C4 | C3 | C12 | C54 | 1.5° | 1.2° |
| C3 | C4 | C5 | H6 | 0.6° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C4 | C8 | N2 | 0.3° | 0.5° |
| C5 | C4 | C8 | C9 | 179.7° | 179.7° |
| C5 | C4 | C3 | C12 | 68.4° | 95.7° |
| C4 | C5 | C6 | H7 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | N2 | 0.3° | 0.0° |
| C6 | C5 | C4 | C8 | 0.6° | 0.3° |
| C5 | C6 | C7 | H8 | 179.7° | 179.9° |
| C6 | C7 | N2 | H8 | 180.0° | 179.9° |
| C6 | C7 | N2 | C8 | 0.1° | 0.3° |
| C7 | C6 | C5 | H6 | 179.5° | 180.0° |
| C7 | N2 | C8 | C9 | 179.5° | 179.7° |
| C7 | N2 | C8 | C4 | 0.1° | 0.6° |
| N2 | C7 | C6 | H7 | 179.7° | 180.0° |
| N2 | C8 | C9 | C4 | 179.4° | 179.7° |
| N2 | C8 | C9 | C10 | 46.0° | 75.2° |
| N2 | C8 | C9 | O1 | 73.7° | 44.7° |
| C8 | N2 | C7 | H8 | 179.9° | 179.8° |
| N2 | C8 | C9 | H9 | 167.7° | 164.7° |
| C8 | C9 | C10 | O1 | 117.7° | 120.0° |
| C8 | C9 | C10 | H9 | 121.7° | 120.1° |
| C8 | C9 | O1 | H9 | 117.8° | 120.0° |
| C8 | C9 | O1 | C11 | 155.2° | 150.0° |
| C8 | C9 | C10 | H12 | 180.0° | 60.0° |
| C8 | C9 | C10 | H11 | 60.0° | 179.9° |
| C8 | C9 | C10 | H10 | 60.0° | 59.9° |
| C10 | C9 | O1 | H9 | 119.8° | 120.0° |
| C10 | C9 | O1 | C11 | 82.4° | 90.0° |
| C10 | C9 | C8 | C4 | 134.6° | 105.0° |
| C9 | C10 | H12 | H11 | 120.0° | 120.1° |
| C9 | C10 | H12 | H10 | 120.0° | 120.0° |
| C9 | C10 | H11 | H10 | 120.0° | 120.1° |
| O1 | C9 | C8 | C4 | 105.7° | 135.0° |
| O1 | C9 | C10 | H12 | 62.2° | 180.0° |
| O1 | C9 | C10 | H11 | 57.8° | 60.0° |
| O1 | C9 | C10 | H10 | 177.7° | 60.0° |
| C9 | O1 | C11 | H13 | 180.0° | 60.0° |
| C9 | O1 | C11 | H15 | 60.0° | 60.0° |
| C9 | O1 | C11 | H14 | 60.0° | 180.0° |
| O1 | C11 | H13 | H15 | 120.0° | 119.9° |
| O1 | C11 | H13 | H14 | 120.0° | 120.0° |
| O1 | C11 | H15 | H14 | 120.0° | 119.9° |
| C11 | O1 | C9 | H9 | 37.5° | 30.0° |
| C3 | C12 | C13 | C54 | 177.2° | 179.6° |
| C3 | C12 | C13 | C14 | 179.2° | 177.9° |
| C3 | C12 | C54 | C51 | 96.8° | 88.5° |
| C12 | C3 | N1 | C18 | 2.2° | 0.6° |
| C12 | C3 | C4 | C8 | 110.4° | 83.9° |
| C3 | C12 | C13 | C18 | 0.8° | 1.9° |
| C3 | C12 | C54 | H70 | 141.8° | 151.4° |
| C3 | C12 | C54 | H71 | 24.6° | 31.6° |
| C12 | C13 | C14 | C18 | 179.9° | 179.8° |
| C12 | C13 | C14 | C15 | 178.6° | 178.8° |
| C12 | C13 | C18 | C17 | 179.7° | 178.0° |
| C13 | C12 | C54 | C51 | 86.6° | 92.0° |
| C12 | C13 | C18 | N1 | 0.6° | 2.2° |
| C12 | C13 | C14 | H16 | 1.4° | 1.3° |
| C13 | C12 | C54 | H70 | 34.8° | 28.1° |
| C13 | C12 | C54 | H71 | 152.0° | 147.9° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.2° | 0.3° |
| C14 | C13 | C18 | C17 | 0.3° | 2.2° |
| C13 | C14 | C15 | C19 | 178.4° | 178.7° |
| C14 | C13 | C18 | N1 | 179.5° | 177.6° |
| C14 | C13 | C12 | C54 | 1.9° | 2.5° |
| C14 | C15 | C16 | C19 | 176.3° | 179.0° |
| C14 | C15 | C16 | C17 | 2.0° | 1.3° |
| C14 | C15 | C19 | C20 | 152.9° | 173.3° |
| C14 | C15 | C19 | C24 | 24.1° | 7.1° |
| C15 | C14 | C13 | C18 | 1.4° | 1.5° |
| C14 | C15 | C16 | H17 | 178.0° | 178.7° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.6° |
| C16 | C15 | C19 | C20 | 23.4° | 7.7° |
| C16 | C15 | C19 | C24 | 159.6° | 171.9° |
| C16 | C15 | C14 | H16 | 177.8° | 179.8° |
| C15 | C16 | C17 | H18 | 179.1° | 179.5° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C17 | C16 | C15 | C19 | 178.3° | 177.7° |
| C16 | C17 | C18 | N1 | 179.6° | 178.6° |
| C16 | C17 | C18 | C13 | 0.1° | 1.2° |
| C17 | C18 | N1 | C13 | 179.7° | 179.8° |
| C18 | C17 | C16 | H17 | 179.1° | 179.4° |
| C15 | C19 | C20 | C24 | 177.1° | 179.6° |
| C15 | C19 | C20 | C21 | 177.7° | 179.9° |
| C15 | C19 | C24 | C23 | 177.9° | 179.5° |
| C19 | C15 | C14 | H16 | 1.6° | 1.2° |
| C19 | C15 | C16 | H17 | 1.7° | 2.3° |
| C15 | C19 | C20 | H19 | 2.3° | 0.0° |
| C15 | C19 | C24 | H22 | 2.1° | 0.4° |
| C19 | C20 | C21 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | O2 | 179.2° | 179.7° |
| C19 | C20 | C21 | C22 | 0.3° | 0.4° |
| C20 | C19 | C24 | C23 | 0.9° | 0.0° |
| C20 | C19 | C24 | H22 | 179.1° | 180.0° |
| C20 | C21 | O2 | C22 | 179.5° | 180.0° |
| C20 | C21 | C22 | C23 | 0.8° | 0.0° |
| C21 | C20 | C19 | C24 | 0.6° | 0.4° |
| C20 | C21 | C22 | H21 | 179.1° | 180.0° |
| C20 | C21 | O2 | H20 | 180.0° | 90.0° |
| O2 | C21 | C22 | C23 | 178.7° | 179.9° |
| O2 | C21 | C20 | H19 | 0.8° | 0.4° |
| O2 | C21 | C22 | H21 | 1.4° | 0.0° |
| C21 | C22 | C23 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.4° |
| C21 | C22 | C23 | C25 | 178.4° | 179.3° |
| C22 | C21 | C20 | H19 | 179.7° | 179.6° |
| C22 | C21 | O2 | H20 | 0.5° | 90.1° |
| C22 | C23 | C24 | C25 | 178.9° | 179.7° |
| C22 | C23 | C25 | C26 | 51.5° | 173.8° |
| C22 | C23 | C24 | C19 | 0.3° | 0.4° |
| C22 | C23 | C24 | H22 | 179.7° | 179.6° |
| C22 | C23 | C25 | H24 | 171.7° | 53.8° |
| C22 | C23 | C25 | H23 | 68.7° | 66.3° |
| C24 | C23 | C25 | C26 | 127.4° | 5.9° |
| C23 | C24 | C19 | H22 | 180.0° | 179.9° |
| C24 | C23 | C22 | H21 | 179.4° | 179.6° |
| C24 | C23 | C25 | H24 | 7.2° | 125.9° |
| C24 | C23 | C25 | H23 | 112.4° | 114.0° |
| C23 | C25 | C26 | H24 | 120.2° | 120.0° |
| C23 | C25 | C26 | H23 | 120.2° | 120.0° |
| C23 | C25 | C26 | N3 | 92.0° | 83.3° |
| C23 | C25 | C26 | C44 | 145.5° | 156.5° |
| C25 | C23 | C24 | C19 | 179.3° | 179.3° |
| C25 | C23 | C22 | H21 | 1.6° | 0.7° |
| C25 | C23 | C24 | H22 | 0.7° | 0.6° |
| C23 | C25 | H24 | H23 | 119.4° | 120.1° |
| C23 | C25 | C26 | H25 | 27.4° | 36.5° |
| C25 | C26 | N3 | C44 | 123.3° | 120.4° |
| C25 | C26 | N3 | H25 | 118.7° | 119.8° |
| C25 | C26 | N3 | C27 | 121.1° | 66.2° |
| C25 | C26 | C44 | H25 | 118.0° | 120.0° |
| C25 | C26 | C44 | O6 | 100.5° | 5.8° |
| C25 | C26 | C44 | N7 | 82.0° | 174.1° |
| C26 | C25 | H24 | H23 | 119.3° | 120.0° |
| C25 | C26 | N3 | H26 | 58.9° | 113.7° |
| C26 | N3 | C27 | H26 | 180.0° | 179.9° |
| C26 | N3 | C27 | O3 | 3.4° | 7.0° |
| C26 | N3 | C27 | C28 | 174.6° | 173.0° |
| N3 | C26 | C44 | H25 | 118.7° | 119.8° |
| N3 | C26 | C44 | O6 | 22.9° | 126.0° |
| N3 | C26 | C44 | N7 | 154.6° | 54.0° |
| N3 | C26 | C25 | H24 | 147.8° | 156.6° |
| N3 | C26 | C25 | H23 | 28.2° | 36.6° |
| N3 | C27 | O3 | C28 | 177.9° | 180.0° |
| N3 | C27 | C28 | C29 | 125.5° | 88.1° |
| N3 | C27 | C28 | N4 | 103.9° | 151.9° |
| C27 | N3 | C26 | C44 | 115.6° | 54.2° |
| C27 | N3 | C26 | H25 | 2.5° | 174.0° |
| N3 | C27 | C28 | H27 | 10.1° | 31.9° |
| O3 | C27 | C28 | C29 | 56.5° | 91.9° |
| O3 | C27 | C28 | N4 | 74.1° | 28.1° |
| O3 | C27 | C28 | H27 | 171.9° | 148.1° |
| O3 | C27 | N3 | H26 | 176.6° | 172.9° |
| C27 | C28 | C29 | N4 | 126.7° | 120.0° |
| C27 | C28 | C29 | H27 | 115.4° | 120.0° |
| C27 | C28 | C29 | C30 | 63.3° | 63.7° |
| C27 | C28 | N4 | H27 | 113.5° | 120.0° |
| C27 | C28 | N4 | C34 | 79.5° | 114.3° |
| C27 | C28 | C29 | C33 | 179.7° | 179.1° |
| C27 | C28 | N4 | C43 | 94.0° | 65.7° |
| C27 | C28 | C29 | H28 | 57.0° | 57.7° |
| C28 | C27 | N3 | H26 | 5.4° | 7.1° |
| C28 | C29 | C30 | C33 | 122.7° | 119.4° |
| C28 | C29 | C30 | H28 | 120.4° | 121.3° |
| C28 | C29 | C30 | C31 | 125.1° | 119.3° |
| C28 | C29 | C33 | C32 | 91.8° | 142.9° |
| C29 | C28 | N4 | H27 | 117.5° | 120.0° |
| C29 | C28 | N4 | C34 | 49.5° | 125.7° |
| C28 | C29 | C33 | H28 | 123.4° | 121.4° |
| C29 | C28 | N4 | C43 | 136.9° | 54.3° |
| C28 | C29 | C30 | H30 | 115.6° | 121.4° |
| C28 | C29 | C30 | H29 | 5.7° | 0.0° |
| C28 | C29 | C33 | H35 | 149.4° | 24.2° |
| C28 | C29 | C33 | H36 | 27.0° | 98.4° |
| C29 | C30 | C31 | H30 | 119.3° | 119.3° |
| C29 | C30 | C31 | H29 | 119.3° | 119.3° |
| C29 | C30 | C31 | C32 | 32.2° | 23.6° |
| C30 | C29 | C33 | C32 | 27.9° | 23.6° |
| C30 | C29 | C28 | N4 | 170.0° | 176.3° |
| C30 | C29 | C33 | H28 | 116.9° | 119.3° |
| C30 | C29 | C28 | H27 | 52.1° | 56.3° |
| C29 | C30 | H30 | H29 | 122.0° | 121.5° |
| C29 | C30 | C31 | H32 | 86.5° | 142.3° |
| C29 | C30 | C31 | H31 | 150.9° | 95.0° |
| C30 | C29 | C33 | H35 | 90.9° | 95.1° |
| C30 | C29 | C33 | H36 | 146.7° | 142.3° |
| C30 | C31 | C32 | H32 | 118.8° | 118.7° |
| C30 | C31 | C32 | H31 | 118.7° | 118.6° |
| C30 | C31 | C32 | C33 | 49.8° | 37.9° |
| C31 | C30 | C29 | C33 | 2.4° | 0.0° |
| C31 | C30 | C29 | H28 | 114.5° | 119.3° |
| C31 | C30 | H30 | H29 | 122.0° | 121.4° |
| C30 | C31 | H32 | H31 | 123.6° | 122.6° |
| C30 | C31 | C32 | H33 | 168.2° | 80.5° |
| C30 | C31 | C32 | H34 | 68.7° | 156.3° |
| C31 | C32 | C33 | H33 | 118.5° | 118.3° |
| C31 | C32 | C33 | H34 | 118.5° | 118.4° |
| C31 | C32 | C33 | C29 | 48.3° | 37.9° |
| C32 | C31 | C30 | H30 | 151.5° | 95.7° |
| C32 | C31 | C30 | H29 | 87.1° | 142.9° |
| C32 | C31 | H32 | H31 | 123.5° | 122.7° |
| C31 | C32 | H33 | H34 | 124.4° | 123.3° |
| C31 | C32 | C33 | H35 | 70.5° | 80.7° |
| C31 | C32 | C33 | H36 | 167.1° | 156.6° |
| C32 | C33 | C29 | H35 | 118.8° | 118.6° |
| C32 | C33 | C29 | H36 | 118.8° | 118.7° |
| C32 | C33 | C29 | H28 | 144.8° | 95.7° |
| C33 | C32 | C31 | H32 | 69.0° | 156.6° |
| C33 | C32 | C31 | H31 | 168.5° | 80.7° |
| C33 | C32 | H33 | H34 | 124.3° | 123.3° |
| C32 | C33 | H35 | H36 | 123.4° | 122.6° |
| C28 | N4 | C34 | C43 | 174.0° | 180.0° |
| C28 | N4 | C34 | C35 | 162.4° | 163.2° |
| C28 | N4 | C43 | C36 | 176.8° | 178.8° |
| C28 | N4 | C43 | O5 | 0.6° | 1.2° |
| N4 | C28 | C29 | C33 | 53.6° | 59.1° |
| N4 | C28 | C29 | H28 | 69.7° | 62.3° |
| C28 | N4 | C34 | H38 | 78.8° | 77.7° |
| C28 | N4 | C34 | H37 | 43.7° | 44.2° |
| N4 | C34 | C35 | H38 | 118.8° | 119.0° |
| N4 | C34 | C35 | H37 | 118.8° | 119.1° |
| N4 | C34 | C35 | C36 | 27.6° | 24.2° |
| C34 | N4 | C43 | C36 | 9.1° | 1.2° |
| C34 | N4 | C43 | O5 | 173.5° | 178.8° |
| C34 | N4 | C28 | H27 | 167.0° | 5.7° |
| N4 | C34 | H38 | H37 | 123.5° | 121.9° |
| N4 | C34 | C35 | H40 | 146.9° | 93.8° |
| N4 | C34 | C35 | H39 | 91.8° | 142.2° |
| C34 | C35 | C36 | H40 | 119.3° | 118.0° |
| C34 | C35 | C36 | H39 | 119.3° | 118.0° |
| C34 | C35 | C36 | C37 | 100.2° | 145.8° |
| C34 | C35 | C36 | C43 | 22.9° | 23.5° |
| C35 | C34 | N4 | C43 | 23.6° | 16.8° |
| C34 | C35 | C36 | C42 | 141.6° | 99.2° |
| C35 | C34 | H38 | H37 | 123.5° | 121.9° |
| C34 | C35 | H40 | H39 | 122.0° | 124.0° |
| C35 | C36 | C37 | C43 | 118.5° | 118.5° |
| C35 | C36 | C37 | C42 | 125.4° | 120.2° |
| C35 | C36 | C37 | C38 | 167.1° | 154.0° |
| C35 | C36 | C42 | N5 | 164.7° | 155.2° |
| C35 | C36 | C43 | C42 | 122.0° | 122.2° |
| C35 | C36 | C43 | O5 | 168.1° | 165.0° |
| C35 | C36 | C43 | N4 | 9.3° | 15.0° |
| C36 | C35 | C34 | H38 | 91.2° | 94.8° |
| C36 | C35 | C34 | H37 | 146.3° | 143.3° |
| C36 | C35 | H40 | H39 | 122.0° | 124.0° |
| C35 | C36 | C37 | H41 | 73.8° | 87.7° |
| C35 | C36 | C37 | H42 | 48.0° | 35.7° |
| C35 | C36 | C42 | H52 | 76.3° | 36.4° |
| C35 | C36 | C42 | H53 | 45.6° | 85.8° |
| C36 | C37 | C38 | H41 | 119.1° | 118.3° |
| C36 | C37 | C38 | H42 | 119.1° | 118.3° |
| C36 | C37 | C38 | N5 | 30.7° | 20.9° |
| C37 | C36 | C42 | N5 | 36.7° | 35.2° |
| C37 | C36 | C43 | C42 | 110.4° | 116.0° |
| C37 | C36 | C43 | O5 | 64.3° | 43.2° |
| C37 | C36 | C43 | N4 | 118.3° | 136.8° |
| C37 | C36 | C35 | H40 | 19.1° | 27.8° |
| C37 | C36 | C35 | H39 | 140.5° | 96.2° |
| C36 | C37 | H41 | H42 | 122.6° | 123.3° |
| C36 | C37 | C38 | H43 | 88.4° | 98.6° |
| C36 | C37 | C38 | H44 | 149.7° | 140.3° |
| C37 | C36 | C42 | H52 | 155.7° | 83.6° |
| C37 | C36 | C42 | H53 | 82.3° | 154.2° |
| C37 | C38 | N5 | H43 | 119.0° | 119.4° |
| C37 | C38 | N5 | H44 | 119.1° | 119.4° |
| C37 | C38 | N5 | C39 | 173.4° | 179.0° |
| C37 | C38 | N5 | C42 | 7.1° | 0.9° |
| C38 | C37 | C36 | C43 | 74.5° | 87.5° |
| C38 | C37 | C36 | C42 | 41.7° | 33.9° |
| C38 | C37 | H41 | H42 | 122.6° | 123.3° |
| C37 | C38 | H43 | H44 | 122.8° | 121.1° |
| C38 | N5 | C39 | C42 | 179.5° | 179.9° |
| C38 | N5 | C39 | O4 | 179.7° | 174.9° |
| C38 | N5 | C39 | C40 | 1.1° | 5.1° |
| C38 | N5 | C42 | C36 | 19.1° | 22.6° |
| N5 | C38 | C37 | H41 | 149.8° | 139.2° |
| N5 | C38 | C37 | H42 | 88.4° | 97.4° |
| N5 | C38 | H43 | H44 | 122.8° | 121.1° |
| C38 | N5 | C42 | H52 | 138.1° | 96.3° |
| C38 | N5 | C42 | H53 | 100.0° | 141.4° |
| N5 | C39 | O4 | C40 | 179.2° | 180.0° |
| N5 | C39 | C40 | C41 | 102.2° | 80.0° |
| N5 | C39 | C40 | N6 | 139.9° | 160.0° |
| C39 | N5 | C42 | C36 | 160.5° | 157.4° |
| C39 | N5 | C38 | H43 | 67.6° | 59.6° |
| C39 | N5 | C38 | H44 | 54.3° | 61.6° |
| N5 | C39 | C40 | H45 | 18.8° | 40.0° |
| C39 | N5 | C42 | H52 | 41.4° | 83.8° |
| C39 | N5 | C42 | H53 | 80.5° | 38.5° |
| O4 | C39 | C40 | C41 | 77.1° | 100.0° |
| O4 | C39 | C40 | N6 | 40.9° | 20.0° |
| O4 | C39 | N5 | C42 | 0.3° | 5.0° |
| O4 | C39 | C40 | H45 | 162.0° | 140.1° |
| C39 | C40 | C41 | N6 | 117.7° | 120.0° |
| C39 | C40 | C41 | H45 | 121.0° | 119.9° |
| C39 | C40 | N6 | H45 | 120.9° | 120.0° |
| C40 | C39 | N5 | C42 | 179.5° | 175.0° |
| C39 | C40 | C41 | H48 | 180.0° | 60.0° |
| C39 | C40 | C41 | H46 | 60.0° | 180.0° |
| C39 | C40 | C41 | H47 | 60.0° | 60.0° |
| C39 | C40 | N6 | H51 | 180.0° | 60.0° |
| C39 | C40 | N6 | H49 | 60.0° | 63.9° |
| C41 | C40 | N6 | H45 | 121.2° | 120.0° |
| C40 | C41 | H48 | H46 | 120.0° | 120.0° |
| C40 | C41 | H48 | H47 | 120.0° | 120.0° |
| C40 | C41 | H46 | H47 | 120.0° | 120.0° |
| C41 | C40 | N6 | H51 | 62.1° | 60.0° |
| C41 | C40 | N6 | H49 | 57.9° | 176.1° |
| N6 | C40 | C41 | H48 | 62.3° | 60.0° |
| N6 | C40 | C41 | H46 | 177.7° | 60.0° |
| N6 | C40 | C41 | H47 | 57.6° | 180.0° |
| C40 | N6 | H51 | H49 | 120.0° | 123.9° |
| N5 | C42 | C36 | C43 | 80.8° | 86.0° |
| N5 | C42 | C36 | H52 | 119.0° | 118.8° |
| N5 | C42 | C36 | H53 | 119.0° | 119.0° |
| C42 | N5 | C38 | H43 | 111.9° | 120.3° |
| C42 | N5 | C38 | H44 | 126.2° | 118.5° |
| N5 | C42 | H52 | H53 | 122.9° | 122.4° |
| C36 | C43 | O5 | N4 | 176.9° | 180.0° |
| C43 | C36 | C35 | H40 | 142.2° | 94.5° |
| C43 | C36 | C35 | H39 | 96.4° | 141.5° |
| C43 | C36 | C37 | H41 | 44.7° | 30.8° |
| C43 | C36 | C37 | H42 | 166.4° | 154.2° |
| C43 | C36 | C42 | H52 | 38.2° | 155.2° |
| C43 | C36 | C42 | H53 | 160.2° | 33.0° |
| O5 | C43 | C36 | C42 | 46.1° | 72.8° |
| C26 | C44 | O6 | N7 | 177.3° | 180.0° |
| C26 | C44 | N7 | C45 | 179.0° | 179.3° |
| C26 | C44 | N7 | N8 | 3.9° | 0.7° |
| C44 | C26 | C25 | H24 | 25.3° | 36.5° |
| C44 | C26 | C25 | H23 | 94.3° | 83.5° |
| C44 | C26 | N3 | H26 | 64.4° | 125.9° |
| O6 | C44 | N7 | C45 | 1.5° | 0.8° |
| O6 | C44 | N7 | N8 | 178.6° | 179.3° |
| O6 | C44 | C26 | H25 | 141.5° | 114.1° |
| C44 | N7 | C45 | N8 | 177.2° | 180.0° |
| C44 | N7 | C45 | C46 | 122.8° | 150.9° |
| C44 | N7 | N8 | C48 | 120.6° | 148.6° |
| N7 | C44 | C26 | H25 | 36.0° | 65.9° |
| C44 | N7 | C45 | H54 | 3.0° | 31.2° |
| C44 | N7 | C45 | H55 | 117.4° | 89.4° |
| C44 | N7 | N8 | H61 | 0.0° | 25.0° |
| N7 | C45 | C46 | H54 | 119.8° | 119.7° |
| N7 | C45 | C46 | H55 | 119.8° | 119.7° |
| N7 | C45 | C46 | C47 | 53.3° | 56.6° |
| C45 | N7 | N8 | C48 | 56.7° | 31.3° |
| N7 | C45 | H54 | H55 | 120.6° | 120.4° |
| N7 | C45 | C46 | H57 | 66.7° | 177.0° |
| N7 | C45 | C46 | H56 | 173.4° | 63.9° |
| C45 | N7 | N8 | H61 | 177.2° | 154.9° |
| C45 | C46 | C47 | H57 | 120.1° | 120.5° |
| C45 | C46 | C47 | H56 | 120.1° | 120.5° |
| C45 | C46 | C47 | C48 | 57.0° | 23.3° |
| C46 | C45 | N7 | N8 | 54.4° | 29.1° |
| C46 | C45 | H54 | H55 | 120.6° | 120.4° |
| C45 | C46 | H57 | H56 | 119.8° | 119.1° |
| C45 | C46 | C47 | H58 | 177.2° | 97.2° |
| C45 | C46 | C47 | H59 | 63.2° | 143.9° |
| C46 | C47 | C48 | H58 | 120.2° | 120.5° |
| C46 | C47 | C48 | H59 | 120.2° | 120.5° |
| C46 | C47 | C48 | N8 | 56.0° | 35.7° |
| C46 | C47 | C48 | C49 | 174.8° | 155.8° |
| C47 | C46 | C45 | H54 | 173.1° | 176.3° |
| C47 | C46 | C45 | H55 | 66.5° | 63.1° |
| C47 | C46 | H57 | H56 | 119.8° | 119.1° |
| C46 | C47 | H58 | H59 | 119.4° | 118.9° |
| C46 | C47 | C48 | H60 | 65.0° | 84.0° |
| C47 | C48 | N8 | C49 | 119.2° | 120.8° |
| C47 | C48 | N8 | H60 | 120.3° | 120.2° |
| C47 | C48 | C49 | H60 | 120.1° | 120.6° |
| C47 | C48 | C49 | O7 | 111.3° | 6.2° |
| C47 | C48 | C49 | O8 | 66.4° | 173.7° |
| C47 | C48 | N8 | N7 | 54.7° | 66.0° |
| C48 | C47 | C46 | H57 | 63.1° | 143.8° |
| C48 | C47 | C46 | H56 | 177.1° | 97.2° |
| C48 | C47 | H58 | H59 | 119.3° | 119.0° |
| C47 | C48 | N8 | H61 | 175.3° | 170.4° |
| N8 | C48 | C49 | H60 | 121.1° | 119.0° |
| N8 | C48 | C49 | O7 | 7.6° | 126.7° |
| N8 | C48 | C49 | O8 | 174.8° | 53.3° |
| C48 | N8 | N7 | H61 | 120.5° | 123.6° |
| N8 | C48 | C47 | H58 | 176.2° | 156.2° |
| N8 | C48 | C47 | H59 | 64.3° | 84.8° |
| C48 | C49 | O7 | O8 | 177.3° | 180.0° |
| C48 | C49 | O8 | C50 | 172.0° | 179.2° |
| C49 | C48 | N8 | N7 | 173.9° | 173.2° |
| C49 | C48 | C47 | H58 | 65.0° | 83.7° |
| C49 | C48 | C47 | H59 | 54.5° | 35.3° |
| C49 | C48 | N8 | H61 | 65.6° | 49.6° |
| O7 | C49 | O8 | C50 | 5.7° | 0.8° |
| O7 | C49 | C48 | H60 | 128.6° | 114.3° |
| C49 | O8 | C50 | C51 | 174.9° | 171.5° |
| O8 | C49 | C48 | H60 | 53.7° | 65.7° |
| C49 | O8 | C50 | H62 | 55.2° | 68.6° |
| C49 | O8 | C50 | H63 | 65.3° | 51.5° |
| O8 | C50 | C51 | H62 | 119.8° | 120.0° |
| O8 | C50 | C51 | H63 | 119.8° | 120.0° |
| O8 | C50 | C51 | C52 | 167.2° | 138.8° |
| O8 | C50 | C51 | C53 | 48.6° | 18.8° |
| O8 | C50 | C51 | C54 | 71.0° | 101.3° |
| O8 | C50 | H62 | H63 | 120.6° | 120.1° |
| C50 | C51 | C52 | C53 | 119.5° | 120.0° |
| C50 | C51 | C52 | C54 | 121.7° | 119.8° |
| C50 | C51 | C53 | C54 | 121.2° | 120.0° |
| C50 | C51 | C54 | C12 | 63.2° | 165.2° |
| C51 | C50 | H62 | H63 | 120.6° | 120.0° |
| C50 | C51 | C52 | H65 | 180.0° | 76.3° |
| C50 | C51 | C52 | H66 | 60.0° | 163.8° |
| C50 | C51 | C52 | H64 | 60.0° | 43.7° |
| C50 | C51 | C53 | H67 | 180.0° | 60.0° |
| C50 | C51 | C53 | H69 | 60.0° | 180.0° |
| C50 | C51 | C53 | H68 | 60.0° | 60.0° |
| C50 | C51 | C54 | H70 | 58.2° | 45.1° |
| C50 | C51 | C54 | H71 | 175.4° | 74.7° |
| C52 | C51 | C53 | C54 | 120.4° | 120.0° |
| C52 | C51 | C54 | C12 | 57.0° | 74.9° |
| C52 | C51 | C50 | H62 | 47.4° | 101.2° |
| C52 | C51 | C50 | H63 | 73.0° | 18.8° |
| C51 | C52 | H65 | H66 | 120.0° | 120.0° |
| C51 | C52 | H65 | H64 | 120.0° | 120.0° |
| C51 | C52 | H66 | H64 | 120.0° | 120.0° |
| C52 | C51 | C53 | H67 | 61.6° | 60.0° |
| C52 | C51 | C53 | H69 | 178.3° | 59.9° |
| C52 | C51 | C53 | H68 | 58.3° | 179.9° |
| C52 | C51 | C54 | H70 | 178.4° | 165.0° |
| C52 | C51 | C54 | H71 | 64.4° | 45.2° |
| C53 | C51 | C54 | C12 | 176.0° | 45.2° |
| C53 | C51 | C50 | H62 | 71.2° | 138.8° |
| C53 | C51 | C50 | H63 | 168.4° | 101.2° |
| C53 | C51 | C52 | H65 | 60.5° | 163.7° |
| C53 | C51 | C52 | H66 | 59.5° | 43.7° |
| C53 | C51 | C52 | H64 | 179.5° | 76.3° |
| C51 | C53 | H67 | H69 | 120.0° | 120.0° |
| C51 | C53 | H67 | H68 | 120.0° | 120.0° |
| C51 | C53 | H69 | H68 | 120.0° | 120.0° |
| C53 | C51 | C54 | H70 | 62.6° | 74.9° |
| C53 | C51 | C54 | H71 | 54.6° | 165.3° |
| C51 | C54 | C12 | H70 | 121.4° | 120.1° |
| C51 | C54 | C12 | H71 | 121.4° | 120.1° |
| C54 | C51 | C50 | H62 | 169.2° | 18.7° |
| C54 | C51 | C50 | H63 | 48.8° | 138.7° |
| C54 | C51 | C52 | H65 | 58.3° | 43.5° |
| C54 | C51 | C52 | H66 | 178.3° | 76.4° |
| C54 | C51 | C52 | H64 | 61.7° | 163.6° |
| C54 | C51 | C53 | H67 | 58.8° | 180.0° |
| C54 | C51 | C53 | H69 | 61.2° | 60.1° |
| C54 | C51 | C53 | H68 | 178.8° | 59.9° |
| C51 | C54 | H70 | H71 | 115.6° | 119.9° |
| N1 | C18 | C17 | H18 | 0.4° | 1.6° |
| C18 | N1 | C2 | H5 | 37.0° | 149.9° |
| C18 | N1 | C2 | H4 | 157.1° | 29.9° |
| C24 | C19 | C20 | H19 | 179.4° | 179.6° |
| C33 | C29 | C28 | H27 | 64.3° | 60.9° |
| C33 | C29 | C30 | H30 | 121.7° | 119.2° |
| C33 | C29 | C30 | H29 | 116.9° | 119.3° |
| C29 | C33 | C32 | H33 | 166.8° | 80.4° |
| C29 | C33 | C32 | H34 | 70.2° | 156.3° |
| C29 | C33 | H35 | H36 | 123.4° | 122.6° |
| N4 | C43 | C36 | C42 | 131.3° | 107.2° |
| C43 | N4 | C28 | H27 | 19.5° | 174.3° |
| C43 | N4 | C34 | H38 | 95.2° | 102.3° |
| C43 | N4 | C34 | H37 | 142.4° | 135.8° |
| N8 | N7 | C45 | H54 | 174.2° | 148.9° |
| N8 | N7 | C45 | H55 | 65.4° | 90.6° |
| N7 | N8 | C48 | H60 | 65.6° | 54.2° |
| C8 | C4 | C5 | H6 | 179.4° | 179.8° |
| C4 | C8 | C9 | H9 | 12.8° | 15.0° |
| C54 | C12 | C13 | C18 | 178.0° | 177.7° |
| C12 | C54 | H70 | H71 | 115.6° | 119.7° |
| C18 | C13 | C14 | H16 | 178.6° | 178.5° |
| C13 | C18 | C17 | H18 | 179.9° | 178.7° |
| C42 | C36 | C35 | H40 | 99.1° | 142.8° |
| C42 | C36 | C35 | H39 | 22.3° | 18.8° |
| C42 | C36 | C37 | H41 | 160.8° | 152.2° |
| C42 | C36 | C37 | H42 | 77.4° | 84.5° |
| C36 | C42 | H52 | H53 | 122.8° | 122.2° |
| H1 | C1 | H3 | H2 | 119.9° | 120.0° |
| H1 | C1 | C2 | H5 | 60.1° | 60.0° |
| H1 | C1 | C2 | H4 | 60.0° | 60.0° |
| H3 | C1 | C2 | H5 | 59.9° | 60.0° |
| H3 | C1 | C2 | H4 | 179.9° | NaN° |
| H2 | C1 | C2 | H5 | 179.9° | 180.0° |
| H2 | C1 | C2 | H4 | 59.9° | 60.0° |
| H12 | C10 | H11 | H10 | 120.0° | 119.9° |
| H12 | C10 | C9 | H9 | 58.3° | 60.0° |
| H11 | C10 | C9 | H9 | 178.3° | 60.0° |
| H10 | C10 | C9 | H9 | 61.7° | 180.0° |
| H13 | C11 | H15 | H14 | 120.0° | 120.1° |
| H17 | C16 | C17 | H18 | 0.9° | 0.4° |
| H24 | C25 | C26 | H25 | 92.8° | 83.5° |
| H23 | C25 | C26 | H25 | 147.6° | 156.5° |
| H25 | C26 | N3 | H26 | 177.5° | 6.1° |
| H27 | C28 | C29 | H28 | 172.4° | 177.7° |
| H28 | C29 | C30 | H30 | 4.8° | 0.1° |
| H28 | C29 | C30 | H29 | 126.2° | 121.4° |
| H28 | C29 | C33 | H35 | 26.0° | 145.6° |
| H28 | C29 | C33 | H36 | 96.4° | 23.0° |
| H30 | C30 | C31 | H32 | 32.8° | 23.0° |
| H30 | C30 | C31 | H31 | 89.7° | 145.6° |
| H29 | C30 | C31 | H32 | 154.1° | 98.4° |
| H29 | C30 | C31 | H31 | 31.6° | 24.2° |
| H32 | C31 | C32 | H33 | 49.5° | 38.2° |
| H32 | C31 | C32 | H34 | 172.5° | 85.0° |
| H31 | C31 | C32 | H33 | 73.0° | 160.9° |
| H31 | C31 | C32 | H34 | 50.0° | 37.7° |
| H33 | C32 | C33 | H35 | 48.0° | 161.0° |
| H33 | C32 | C33 | H36 | 74.4° | 38.3° |
| H34 | C32 | C33 | H35 | 171.0° | 37.6° |
| H34 | C32 | C33 | H36 | 48.7° | 85.0° |
| H38 | C34 | C35 | H40 | 28.1° | 147.2° |
| H38 | C34 | C35 | H39 | 149.4° | 23.2° |
| H37 | C34 | C35 | H40 | 94.4° | 25.2° |
| H37 | C34 | C35 | H39 | 27.0° | 98.8° |
| H41 | C37 | C38 | H43 | 30.7° | 19.8° |
| H41 | C37 | C38 | H44 | 91.2° | 101.4° |
| H42 | C37 | C38 | H43 | 152.5° | 143.1° |
| H42 | C37 | C38 | H44 | 30.6° | 22.0° |
| H45 | C40 | C41 | H48 | 59.1° | 180.0° |
| H45 | C40 | C41 | H46 | 61.0° | 60.0° |
| H45 | C40 | C41 | H47 | 179.0° | 59.9° |
| H45 | C40 | N6 | H51 | 59.1° | 180.0° |
| H45 | C40 | N6 | H49 | 179.1° | 56.1° |
| H48 | C41 | H46 | H47 | 119.9° | 120.0° |
| H54 | C45 | C46 | H57 | 53.1° | 63.2° |
| H54 | C45 | C46 | H56 | 66.8° | 55.8° |
| H55 | C45 | C46 | H57 | 173.5° | 57.3° |
| H55 | C45 | C46 | H56 | 53.6° | 176.4° |
| H57 | C46 | C47 | H58 | 57.1° | 23.2° |
| H57 | C46 | C47 | H59 | 176.7° | 95.7° |
| H56 | C46 | C47 | H58 | 62.7° | 142.3° |
| H56 | C46 | C47 | H59 | 56.9° | 23.4° |
| H58 | C47 | C48 | H60 | 55.2° | 36.5° |
| H59 | C47 | C48 | H60 | 174.7° | 155.4° |
| H60 | C48 | N8 | H61 | 55.0° | 69.4° |
| H6 | C5 | C6 | H7 | 0.6° | 0.0° |
| H65 | C52 | H66 | H64 | 120.0° | 120.0° |
| H67 | C53 | H69 | H68 | 120.0° | 120.0° |
| H7 | C6 | C7 | H8 | 0.3° | 0.0° |
