A1BB8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C44 | C45 | sing | 1.53Å | 1.61Å | |
| C44 | C43 | sing | 1.53Å | 1.60Å | |
| C38 | C39 | sing | 1.51Å | 1.63Å | |
| C38 | N10 | sing | 1.47Å | 1.55Å | |
| C40 | C39 | sing | 1.40Å | 1.44Å | Aromatic |
| C40 | N11 | doub | 1.31Å | 1.41Å | Aromatic |
| C39 | C42 | doub | 1.35Å | 1.45Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.47Å | Aromatic |
| C45 | C43 | sing | 1.53Å | 1.61Å | |
| C42 | N12 | sing | 1.35Å | 1.41Å | Aromatic |
| N12 | C41 | sing | 1.47Å | 1.55Å | |
| N10 | C43 | sing | 1.46Å | 1.55Å | |
| N10 | C37 | sing | 1.38Å | 1.53Å | |
| C37 | N13 | doub | 1.33Å | 1.51Å | Aromatic |
| C37 | N9 | sing | 1.33Å | 1.52Å | Aromatic |
| N13 | C6 | sing | 1.33Å | 1.52Å | Aromatic |
| N9 | C7 | doub | 1.33Å | 1.52Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.62Å | |
| C5 | N3 | sing | 1.47Å | 1.57Å | |
| C5 | C4 | sing | 1.53Å | 1.60Å | |
| C6 | N3 | sing | 1.38Å | 1.51Å | |
| C6 | N4 | doub | 1.33Å | 1.53Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.53Å | |
| C7 | N4 | sing | 1.33Å | 1.52Å | Aromatic |
| C7 | N5 | sing | 1.38Å | 1.54Å | |
| C19 | O3 | sing | 1.43Å | 1.47Å | |
| N1 | C3 | sing | 1.35Å | 1.53Å | |
| N3 | C46 | sing | 1.47Å | 1.57Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N5 | C8 | sing | 1.47Å | 1.58Å | |
| C3 | N2 | sing | 1.35Å | 1.50Å | |
| C3 | O1 | doub | 1.22Å | 1.25Å | |
| C36 | C8 | sing | 1.53Å | 1.58Å | |
| C36 | C35 | sing | 1.53Å | 1.61Å | |
| C46 | C47 | sing | 1.53Å | 1.60Å | |
| N2 | C47 | sing | 1.47Å | 1.47Å | |
| O3 | C18 | sing | 1.36Å | 1.47Å | |
| C20 | C18 | doub | 1.39Å | 1.61Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.61Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C35 | N6 | sing | 1.47Å | 1.58Å | |
| C18 | C17 | sing | 1.39Å | 1.61Å | Aromatic |
| C21 | C15 | doub | 1.38Å | 1.61Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.61Å | |
| N6 | C10 | sing | 1.47Å | 1.59Å | |
| N6 | C11 | sing | 1.35Å | 1.57Å | |
| C17 | C16 | doub | 1.38Å | 1.60Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.60Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.62Å | |
| C11 | C12 | sing | 1.51Å | 1.57Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | N7 | sing | 1.47Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.61Å | |
| O4 | C22 | doub | 1.21Å | 1.24Å | |
| C14 | C13 | sing | 1.53Å | 1.64Å | |
| C25 | C24 | sing | 1.53Å | 1.56Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C22 | N7 | sing | 1.35Å | 1.56Å | |
| C22 | C23 | sing | 1.51Å | 1.60Å | |
| C24 | C23 | sing | 1.53Å | 1.59Å | |
| C26 | C27 | sing | 1.53Å | 1.60Å | |
| C23 | N8 | sing | 1.47Å | 1.57Å | |
| C27 | N8 | sing | 1.47Å | 1.59Å | |
| N8 | C28 | sing | 1.35Å | 1.53Å | |
| C28 | O5 | doub | 1.21Å | 1.24Å | |
| C28 | C29 | sing | 1.49Å | 1.62Å | |
| C32 | C30 | sing | 1.53Å | 1.64Å | |
| C29 | C30 | sing | 1.51Å | 1.61Å | |
| C29 | O6 | doub | 1.21Å | 1.25Å | |
| C30 | C31 | sing | 1.53Å | 1.63Å | |
| C30 | C33 | sing | 1.53Å | 1.63Å | |
| C34 | C33 | sing | 1.53Å | 1.62Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C41 | H6 | sing | 1.09Å | 1.10Å | |
| C41 | H7 | sing | 1.09Å | 1.10Å | |
| C41 | H8 | sing | 1.09Å | 1.10Å | |
| C42 | H9 | sing | 1.08Å | 1.08Å | |
| C43 | H10 | sing | 1.09Å | 1.10Å | |
| C44 | H11 | sing | 1.09Å | 1.10Å | |
| C44 | H12 | sing | 1.09Å | 1.10Å | |
| C45 | H13 | sing | 1.09Å | 1.10Å | |
| C45 | H14 | sing | 1.09Å | 1.10Å | |
| C46 | H15 | sing | 1.09Å | 1.10Å | |
| C46 | H16 | sing | 1.09Å | 1.10Å | |
| C47 | H17 | sing | 1.09Å | 1.10Å | |
| C47 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.08Å | 1.08Å | |
| C21 | H30 | sing | 1.08Å | 1.08Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C10 | H40 | sing | 1.09Å | 1.10Å | |
| C10 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C32 | H46 | sing | 1.09Å | 1.10Å | |
| C32 | H47 | sing | 1.09Å | 1.10Å | |
| C33 | H48 | sing | 1.09Å | 1.10Å | |
| C33 | H49 | sing | 1.09Å | 1.10Å | |
| C34 | H50 | sing | 1.09Å | 1.10Å | |
| C34 | H51 | sing | 1.09Å | 1.10Å | |
| C34 | H52 | sing | 1.09Å | 1.10Å | |
| C35 | H53 | sing | 1.09Å | 1.10Å | |
| C35 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| C36 | H56 | sing | 1.09Å | 1.10Å | |
| C38 | H57 | sing | 1.09Å | 1.10Å | |
| C38 | H58 | sing | 1.09Å | 1.10Å | |
| C4 | H59 | sing | 1.09Å | 1.10Å | |
| C4 | H60 | sing | 1.09Å | 1.10Å | |
| C40 | H61 | sing | 1.08Å | 1.08Å | |
| C5 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H63 | sing | 1.09Å | 1.10Å | |
| C8 | H64 | sing | 1.09Å | 1.10Å | |
| C9 | H65 | sing | 1.09Å | 1.10Å | |
| C9 | H66 | sing | 1.09Å | 1.10Å | |
| N1 | H67 | sing | 0.97Å | 1.00Å | |
| N5 | H68 | sing | 0.97Å | 1.00Å | |
| N7 | H69 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C45 | C44 | C43 | 59.9° | 60.0° |
| C44 | C45 | C43 | 59.9° | 60.0° |
| C45 | C44 | H11 | 120.0° | 117.5° |
| C45 | C44 | H12 | 120.0° | 117.5° |
| C44 | C45 | H13 | 120.0° | 117.5° |
| C44 | C45 | H14 | 120.0° | 117.6° |
| C44 | C43 | C45 | 60.2° | 60.0° |
| C44 | C43 | N10 | 114.1° | 117.5° |
| C44 | C43 | H10 | 117.4° | 117.5° |
| C43 | C44 | H11 | 120.0° | 117.5° |
| C43 | C44 | H12 | 120.0° | 117.5° |
| C39 | C38 | N10 | 104.8° | 109.5° |
| C38 | C39 | C40 | 125.8° | 126.0° |
| C38 | C39 | C42 | 126.0° | 126.0° |
| C39 | C38 | H57 | 110.6° | 109.5° |
| C39 | C38 | H58 | 110.6° | 109.5° |
| C38 | N10 | C43 | 121.8° | 120.0° |
| C38 | N10 | C37 | 120.9° | 120.0° |
| N10 | C38 | H57 | 110.6° | 109.4° |
| N10 | C38 | H58 | 110.6° | 109.5° |
| C39 | C40 | N11 | 107.8° | 108.2° |
| C40 | C39 | C42 | 108.1° | 107.9° |
| C39 | C40 | H61 | 126.1° | 125.9° |
| C40 | N11 | N12 | 108.3° | 108.2° |
| N11 | C40 | H61 | 126.1° | 125.9° |
| C39 | C42 | N12 | 108.0° | 107.7° |
| C39 | C42 | H9 | 126.0° | 126.1° |
| N11 | N12 | C42 | 107.8° | 107.9° |
| N11 | N12 | C41 | 125.9° | 126.1° |
| C45 | C43 | N10 | 116.0° | 117.5° |
| C45 | C43 | H10 | 117.4° | 117.5° |
| C43 | C45 | H13 | 120.0° | 117.4° |
| C43 | C45 | H14 | 120.0° | 117.5° |
| C42 | N12 | C41 | 126.3° | 126.0° |
| N12 | C42 | H9 | 126.0° | 126.2° |
| N12 | C41 | H6 | 109.5° | 109.4° |
| N12 | C41 | H7 | 109.4° | 109.5° |
| N12 | C41 | H8 | 109.5° | 109.5° |
| C43 | N10 | C37 | 117.3° | 120.0° |
| N10 | C43 | H10 | 118.5° | 115.5° |
| N10 | C37 | N13 | 120.5° | 120.0° |
| N10 | C37 | N9 | 119.5° | 120.0° |
| N13 | C37 | N9 | 119.9° | 120.0° |
| C37 | N13 | C6 | 118.1° | 120.0° |
| C37 | N9 | C7 | 121.6° | 120.0° |
| N13 | C6 | N3 | 114.9° | 120.0° |
| N13 | C6 | N4 | 123.2° | 120.0° |
| N9 | C7 | N4 | 119.5° | 120.0° |
| N9 | C7 | N5 | 116.1° | 120.0° |
| C1 | C2 | N1 | 103.4° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 111.0° | 109.4° |
| C1 | C2 | H5 | 110.9° | 109.5° |
| N3 | C5 | C4 | 107.3° | 109.3° |
| C5 | N3 | C6 | 120.5° | 111.0° |
| C5 | N3 | C46 | 115.6° | 111.3° |
| N3 | C5 | H62 | 110.0° | 109.5° |
| N3 | C5 | H63 | 110.0° | 109.5° |
| C5 | C4 | N2 | 107.3° | 108.5° |
| C5 | C4 | H59 | 110.0° | 109.6° |
| C5 | C4 | H60 | 110.0° | 109.8° |
| C4 | C5 | H62 | 110.0° | 109.5° |
| C4 | C5 | H63 | 110.0° | 109.5° |
| N3 | C6 | N4 | 121.9° | 120.0° |
| C6 | N3 | C46 | 123.7° | 111.0° |
| C6 | N4 | C7 | 117.7° | 120.0° |
| C2 | N1 | C3 | 116.9° | 120.0° |
| N1 | C2 | H4 | 111.0° | 109.5° |
| N1 | C2 | H5 | 111.0° | 109.4° |
| C2 | N1 | H67 | 121.6° | 120.0° |
| N4 | C7 | N5 | 124.4° | 120.0° |
| C7 | N5 | C8 | 125.1° | 120.0° |
| C7 | N5 | H68 | 105.4° | 120.0° |
| C19 | O3 | C18 | 112.9° | 117.0° |
| O3 | C19 | H26 | 109.5° | 109.5° |
| O3 | C19 | H27 | 109.5° | 109.5° |
| O3 | C19 | H28 | 109.5° | 109.5° |
| N1 | C3 | N2 | 116.8° | 120.0° |
| N1 | C3 | O1 | 123.1° | 120.0° |
| C3 | N1 | H67 | 121.6° | 120.0° |
| N3 | C46 | C47 | 111.9° | 109.3° |
| N3 | C46 | H15 | 108.9° | 109.5° |
| N3 | C46 | H16 | 108.8° | 109.5° |
| C4 | N2 | C3 | 121.2° | 120.9° |
| C4 | N2 | C47 | 115.1° | 118.2° |
| N2 | C4 | H59 | 110.0° | 109.6° |
| N2 | C4 | H60 | 110.0° | 109.7° |
| N5 | C8 | C36 | 113.1° | 109.4° |
| N5 | C8 | C9 | 108.5° | 109.4° |
| N5 | C8 | H64 | 108.7° | 109.4° |
| C8 | N5 | H68 | 105.4° | 120.0° |
| N2 | C3 | O1 | 120.2° | 120.0° |
| C3 | N2 | C47 | 123.7° | 120.9° |
| C8 | C36 | C35 | 105.4° | 109.2° |
| C36 | C8 | C9 | 108.7° | 109.5° |
| C8 | C36 | H55 | 110.5° | 109.5° |
| C8 | C36 | H56 | 110.5° | 109.5° |
| C36 | C8 | H64 | 108.6° | 109.5° |
| C36 | C35 | N6 | 109.1° | 108.8° |
| C36 | C35 | H53 | 109.6° | 109.6° |
| C36 | C35 | H54 | 109.6° | 109.7° |
| C35 | C36 | H55 | 110.5° | 109.5° |
| C35 | C36 | H56 | 110.5° | 109.5° |
| C46 | C47 | N2 | 105.8° | 108.5° |
| C47 | C46 | H15 | 108.8° | 109.5° |
| C47 | C46 | H16 | 108.9° | 109.5° |
| C46 | C47 | H17 | 110.4° | 109.7° |
| C46 | C47 | H18 | 110.3° | 109.6° |
| N2 | C47 | H17 | 110.4° | 109.7° |
| N2 | C47 | H18 | 110.4° | 109.8° |
| O3 | C18 | C20 | 121.1° | 120.1° |
| O3 | C18 | C17 | 118.0° | 120.1° |
| C18 | C20 | C21 | 119.7° | 119.9° |
| C20 | C18 | C17 | 120.9° | 119.9° |
| C18 | C20 | H29 | 120.1° | 120.0° |
| C20 | C21 | C15 | 118.8° | 120.1° |
| C21 | C20 | H29 | 120.1° | 120.1° |
| C20 | C21 | H30 | 120.6° | 120.0° |
| C8 | C9 | C10 | 104.5° | 109.3° |
| C9 | C8 | H64 | 109.1° | 109.5° |
| C8 | C9 | H65 | 110.7° | 109.5° |
| C8 | C9 | H66 | 110.7° | 109.5° |
| C35 | N6 | C10 | 108.4° | 118.7° |
| C35 | N6 | C11 | 131.7° | 120.6° |
| N6 | C35 | H53 | 109.6° | 109.6° |
| N6 | C35 | H54 | 109.6° | 109.6° |
| C18 | C17 | C16 | 119.4° | 120.0° |
| C18 | C17 | H25 | 120.3° | 120.0° |
| C21 | C15 | C16 | 121.5° | 120.1° |
| C21 | C15 | C14 | 121.3° | 119.9° |
| C15 | C21 | H30 | 120.6° | 120.0° |
| C9 | C10 | N6 | 113.7° | 108.9° |
| C9 | C10 | H40 | 108.4° | 109.6° |
| C9 | C10 | H41 | 108.4° | 109.6° |
| C10 | C9 | H65 | 110.7° | 109.6° |
| C10 | C9 | H66 | 110.7° | 109.4° |
| C10 | N6 | C11 | 119.9° | 120.6° |
| N6 | C10 | H40 | 108.4° | 109.6° |
| N6 | C10 | H41 | 108.4° | 109.6° |
| N6 | C11 | C12 | 128.9° | 120.0° |
| N6 | C11 | O2 | 117.4° | 120.0° |
| C17 | C16 | C15 | 119.6° | 120.0° |
| C17 | C16 | H24 | 120.2° | 120.0° |
| C16 | C17 | H25 | 120.3° | 120.0° |
| C16 | C15 | C14 | 117.2° | 119.9° |
| C15 | C16 | H24 | 120.2° | 120.0° |
| C15 | C14 | C13 | 104.0° | 109.5° |
| C15 | C14 | H22 | 110.8° | 109.5° |
| C15 | C14 | H23 | 110.9° | 109.5° |
| C12 | C11 | O2 | 113.6° | 120.0° |
| C11 | C12 | N7 | 101.7° | 109.5° |
| C11 | C12 | C13 | 107.7° | 109.5° |
| C11 | C12 | H19 | 114.6° | 109.5° |
| N7 | C12 | C13 | 102.0° | 109.4° |
| C12 | N7 | C22 | 120.0° | 120.0° |
| N7 | C12 | H19 | 115.4° | 109.5° |
| C12 | N7 | H69 | 120.0° | 120.0° |
| C12 | C13 | C14 | 109.5° | 109.5° |
| C13 | C12 | H19 | 114.0° | 109.5° |
| C12 | C13 | H20 | 109.5° | 109.4° |
| C12 | C13 | H21 | 109.5° | 109.5° |
| O4 | C22 | N7 | 121.5° | 120.0° |
| O4 | C22 | C23 | 120.6° | 120.0° |
| C14 | C13 | H20 | 109.5° | 109.5° |
| C14 | C13 | H21 | 109.5° | 109.5° |
| C13 | C14 | H22 | 110.8° | 109.5° |
| C13 | C14 | H23 | 110.8° | 109.5° |
| C24 | C25 | C26 | 112.6° | 109.5° |
| C25 | C24 | C23 | 114.9° | 109.3° |
| C25 | C24 | H32 | 108.1° | 109.5° |
| C25 | C24 | H33 | 108.1° | 109.5° |
| C24 | C25 | H34 | 108.7° | 109.5° |
| C24 | C25 | H35 | 108.7° | 109.5° |
| C25 | C26 | C27 | 113.8° | 109.3° |
| C26 | C25 | H34 | 108.7° | 109.5° |
| C26 | C25 | H35 | 108.7° | 109.5° |
| C25 | C26 | H36 | 108.4° | 109.5° |
| C25 | C26 | H37 | 108.3° | 109.5° |
| N7 | C22 | C23 | 117.9° | 120.0° |
| C22 | N7 | H69 | 120.0° | 120.1° |
| C22 | C23 | C24 | 110.5° | 109.6° |
| C22 | C23 | N8 | 109.4° | 109.6° |
| C22 | C23 | H31 | 108.2° | 109.6° |
| C24 | C23 | N8 | 111.8° | 108.8° |
| C24 | C23 | H31 | 108.3° | 109.7° |
| C23 | C24 | H32 | 108.1° | 109.5° |
| C23 | C24 | H33 | 108.1° | 109.5° |
| C26 | C27 | N8 | 115.7° | 108.8° |
| C27 | C26 | H36 | 108.4° | 109.5° |
| C27 | C26 | H37 | 108.4° | 109.5° |
| C26 | C27 | H38 | 107.9° | 109.6° |
| C26 | C27 | H39 | 107.9° | 109.6° |
| C23 | N8 | C27 | 116.1° | 118.7° |
| C23 | N8 | C28 | 121.0° | 120.6° |
| N8 | C23 | H31 | 108.5° | 109.6° |
| C27 | N8 | C28 | 122.9° | 120.6° |
| N8 | C27 | H38 | 107.9° | 109.6° |
| N8 | C27 | H39 | 107.9° | 109.6° |
| N8 | C28 | O5 | 120.4° | 120.0° |
| N8 | C28 | C29 | 117.3° | 120.0° |
| O5 | C28 | C29 | 122.3° | 120.0° |
| C28 | C29 | C30 | 121.6° | 120.0° |
| C28 | C29 | O6 | 118.7° | 120.0° |
| C32 | C30 | C29 | 110.0° | 109.5° |
| C32 | C30 | C31 | 112.5° | 109.4° |
| C32 | C30 | C33 | 112.0° | 109.5° |
| C30 | C32 | H45 | 109.5° | 109.4° |
| C30 | C32 | H46 | 109.5° | 109.5° |
| C30 | C32 | H47 | 109.5° | 109.5° |
| C30 | C29 | O6 | 119.7° | 119.9° |
| C29 | C30 | C31 | 107.7° | 109.4° |
| C29 | C30 | C33 | 104.4° | 109.5° |
| C31 | C30 | C33 | 109.8° | 109.5° |
| C30 | C31 | H42 | 109.5° | 109.5° |
| C30 | C31 | H43 | 109.5° | 109.5° |
| C30 | C31 | H44 | 109.5° | 109.5° |
| C30 | C33 | C34 | 109.0° | 109.4° |
| C30 | C33 | H48 | 109.6° | 109.5° |
| C30 | C33 | H49 | 109.6° | 109.5° |
| C34 | C33 | H48 | 109.6° | 109.4° |
| C34 | C33 | H49 | 109.6° | 109.5° |
| C33 | C34 | H50 | 109.5° | 109.5° |
| C33 | C34 | H51 | 109.5° | 109.5° |
| C33 | C34 | H52 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C41 | H7 | 109.5° | 109.5° |
| H6 | C41 | H8 | 109.4° | 109.5° |
| H7 | C41 | H8 | 109.5° | 109.5° |
| H11 | C44 | H12 | 109.5° | 115.6° |
| H13 | C45 | H14 | 109.5° | 115.5° |
| H15 | C46 | H16 | 109.5° | 109.6° |
| H17 | C47 | H18 | 109.5° | 109.6° |
| H20 | C13 | H21 | 109.5° | 109.4° |
| H22 | C14 | H23 | 109.4° | 109.4° |
| H26 | C19 | H27 | 109.4° | 109.5° |
| H26 | C19 | H28 | 109.5° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.4° |
| H32 | C24 | H33 | 109.5° | 109.5° |
| H34 | C25 | H35 | 109.5° | 109.4° |
| H36 | C26 | H37 | 109.4° | 109.5° |
| H38 | C27 | H39 | 109.5° | 109.7° |
| H40 | C10 | H41 | 109.5° | 109.5° |
| H42 | C31 | H43 | 109.5° | 109.5° |
| H42 | C31 | H44 | 109.5° | 109.5° |
| H43 | C31 | H44 | 109.4° | 109.4° |
| H45 | C32 | H46 | 109.5° | 109.4° |
| H45 | C32 | H47 | 109.4° | 109.5° |
| H46 | C32 | H47 | 109.5° | 109.5° |
| H48 | C33 | H49 | 109.5° | 109.5° |
| H50 | C34 | H51 | 109.5° | 109.5° |
| H50 | C34 | H52 | 109.5° | 109.5° |
| H51 | C34 | H52 | 109.4° | 109.4° |
| H53 | C35 | H54 | 109.5° | 109.6° |
| H55 | C36 | H56 | 109.5° | 109.5° |
| H57 | C38 | H58 | 109.5° | 109.5° |
| H59 | C4 | H60 | 109.4° | 109.6° |
| H62 | C5 | H63 | 109.5° | 109.5° |
| H65 | C9 | H66 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C45 | C44 | C43 | H11 | 109.5° | 107.5° |
| C45 | C44 | C43 | H12 | 109.5° | 107.5° |
| C44 | C45 | C43 | H13 | 109.4° | 107.5° |
| C44 | C45 | C43 | H14 | 109.4° | 107.5° |
| C44 | C45 | C43 | N10 | 104.2° | 107.5° |
| C45 | C44 | C43 | H10 | 107.5° | 107.5° |
| C45 | C44 | H11 | H12 | 144.8° | 145.7° |
| C44 | C45 | H13 | H14 | 144.8° | 145.7° |
| C44 | C43 | N10 | C38 | 37.2° | 58.6° |
| C44 | C43 | N10 | H10 | 144.9° | 145.6° |
| C44 | C43 | N10 | C37 | 144.4° | 121.4° |
| C43 | C44 | H11 | H12 | 144.7° | 145.7° |
| C39 | C38 | N10 | H57 | 119.3° | 120.0° |
| C39 | C38 | N10 | H58 | 119.3° | 120.0° |
| C38 | C39 | C40 | C42 | 179.3° | 180.0° |
| C38 | C39 | C40 | N11 | 179.6° | 180.0° |
| C38 | C39 | C42 | N12 | 179.8° | 180.0° |
| C39 | C38 | N10 | C43 | 73.9° | 90.0° |
| C39 | C38 | N10 | C37 | 104.5° | 90.0° |
| C38 | C39 | C42 | H9 | 0.3° | 0.3° |
| C39 | C38 | H57 | H58 | 122.2° | 120.0° |
| C38 | C39 | C40 | H61 | 0.4° | 0.1° |
| N10 | C38 | C39 | C40 | 68.3° | 90.0° |
| N10 | C38 | C39 | C42 | 110.9° | 90.1° |
| C38 | N10 | C43 | C45 | 104.4° | 10.0° |
| C38 | N10 | C43 | C37 | 178.4° | 180.0° |
| C38 | N10 | C37 | N13 | 30.6° | 4.5° |
| C38 | N10 | C37 | N9 | 150.3° | 175.8° |
| C38 | N10 | C43 | H10 | 107.7° | 155.8° |
| N10 | C38 | H57 | H58 | 122.2° | 120.0° |
| C39 | C40 | N11 | H61 | 180.0° | 179.9° |
| C39 | C40 | N11 | N12 | 0.1° | 0.0° |
| C40 | C39 | C42 | N12 | 0.5° | 0.0° |
| C40 | C39 | C42 | H9 | 179.6° | 179.7° |
| C40 | C39 | C38 | H57 | 51.0° | 30.0° |
| C40 | C39 | C38 | H58 | 172.5° | 150.0° |
| N11 | C40 | C39 | C42 | 0.3° | 0.0° |
| C40 | N11 | N12 | C42 | 0.2° | 0.0° |
| C40 | N11 | N12 | C41 | 179.9° | 179.7° |
| C39 | C42 | N12 | N11 | 0.4° | 0.0° |
| C39 | C42 | N12 | H9 | 180.0° | 179.7° |
| C39 | C42 | N12 | C41 | 179.7° | 179.7° |
| C42 | C39 | C38 | H57 | 129.8° | 150.0° |
| C42 | C39 | C38 | H58 | 8.3° | 29.9° |
| C42 | C39 | C40 | H61 | 179.7° | 179.9° |
| N11 | N12 | C42 | C41 | 179.9° | 179.7° |
| N11 | N12 | C41 | H6 | 0.0° | 90.3° |
| N11 | N12 | C41 | H7 | 120.0° | 29.7° |
| N11 | N12 | C41 | H8 | 120.0° | 149.7° |
| N11 | N12 | C42 | H9 | 179.6° | 179.7° |
| N12 | N11 | C40 | H61 | 179.9° | 179.9° |
| C45 | C43 | N10 | H10 | 147.9° | 145.7° |
| C45 | C43 | N10 | C37 | 77.2° | 170.0° |
| C43 | C45 | H13 | H14 | 144.8° | 145.7° |
| C42 | N12 | C41 | H6 | 179.9° | 90.0° |
| C42 | N12 | C41 | H7 | 59.9° | 150.0° |
| C42 | N12 | C41 | H8 | 60.1° | 30.0° |
| N12 | C41 | H6 | H7 | 120.0° | 119.9° |
| N12 | C41 | H6 | H8 | 120.0° | 120.0° |
| N12 | C41 | H7 | H8 | 120.0° | 120.0° |
| C41 | N12 | C42 | H9 | 0.3° | 0.0° |
| C43 | N10 | C37 | N13 | 147.9° | 175.4° |
| C43 | N10 | C37 | N9 | 31.2° | 4.2° |
| N10 | C43 | C44 | H11 | 2.2° | 145.0° |
| N10 | C43 | C44 | H12 | 143.3° | 0.0° |
| N10 | C43 | C45 | H13 | 146.4° | 0.0° |
| N10 | C43 | C45 | H14 | 5.3° | 145.0° |
| C43 | N10 | C38 | H57 | 45.4° | 30.0° |
| C43 | N10 | C38 | H58 | 166.8° | 150.0° |
| N10 | C37 | N13 | N9 | 179.1° | 179.7° |
| N10 | C37 | N13 | C6 | 179.7° | 179.8° |
| N10 | C37 | N9 | C7 | 179.1° | 179.7° |
| C37 | N10 | C43 | H10 | 70.8° | 24.3° |
| C37 | N10 | C38 | H57 | 136.3° | 150.0° |
| C37 | N10 | C38 | H58 | 14.8° | 30.0° |
| N13 | C37 | N9 | C7 | 0.0° | 0.0° |
| C37 | N13 | C6 | N3 | 179.7° | 180.0° |
| C37 | N13 | C6 | N4 | 0.8° | 0.1° |
| N9 | C37 | N13 | C6 | 0.6° | 0.1° |
| C37 | N9 | C7 | N4 | 0.4° | 0.0° |
| C37 | N9 | C7 | N5 | 179.3° | 180.0° |
| N13 | C6 | N3 | C5 | 1.3° | 179.9° |
| N13 | C6 | N3 | N4 | 179.5° | 179.9° |
| N13 | C6 | N4 | C7 | 0.4° | 0.1° |
| N13 | C6 | N3 | C46 | 175.0° | 55.6° |
| N9 | C7 | N4 | C6 | 0.2° | 0.0° |
| N9 | C7 | N4 | N5 | 178.8° | 180.0° |
| N9 | C7 | N5 | C8 | 177.8° | 180.0° |
| N9 | C7 | N5 | H68 | 60.1° | 0.1° |
| C1 | C2 | N1 | H4 | 119.1° | 120.0° |
| C1 | C2 | N1 | H5 | 119.0° | 120.0° |
| C1 | C2 | N1 | C3 | 76.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 122.8° | 120.0° |
| C1 | C2 | N1 | H67 | 103.3° | 0.0° |
| N3 | C5 | C4 | H62 | 119.7° | 120.0° |
| N3 | C5 | C4 | H63 | 119.7° | 119.9° |
| C5 | N3 | C6 | C46 | 173.7° | 124.3° |
| C5 | N3 | C6 | N4 | 179.2° | 0.0° |
| N3 | C5 | C4 | N2 | 56.3° | 53.9° |
| C5 | N3 | C46 | C47 | 46.7° | 63.1° |
| C5 | N3 | C46 | H15 | 167.0° | 56.8° |
| C5 | N3 | C46 | H16 | 73.7° | 176.9° |
| N3 | C5 | C4 | H59 | 176.0° | 173.6° |
| N3 | C5 | C4 | H60 | 63.3° | 66.0° |
| N3 | C5 | H62 | H63 | 121.0° | 120.1° |
| C4 | C5 | N3 | C6 | 137.4° | 172.7° |
| C4 | C5 | N3 | C46 | 48.4° | 63.1° |
| C5 | C4 | N2 | H59 | 119.7° | 119.7° |
| C5 | C4 | N2 | H60 | 119.7° | 120.0° |
| C5 | C4 | N2 | C3 | 106.8° | 128.8° |
| C5 | C4 | N2 | C47 | 71.3° | 51.2° |
| C5 | C4 | H59 | H60 | 121.0° | 120.6° |
| C4 | C5 | H62 | H63 | 121.0° | 120.1° |
| N3 | C6 | N4 | C7 | 179.9° | 180.0° |
| C6 | N3 | C46 | C47 | 139.4° | 172.7° |
| C6 | N3 | C46 | H15 | 19.0° | 67.4° |
| C6 | N3 | C46 | H16 | 100.3° | 52.8° |
| C6 | N3 | C5 | H62 | 102.9° | 52.8° |
| C6 | N3 | C5 | H63 | 17.8° | 67.3° |
| C6 | N4 | C7 | N5 | 179.0° | 180.0° |
| N4 | C6 | N3 | C46 | 5.5° | 124.3° |
| C2 | N1 | C3 | H67 | 180.0° | 180.0° |
| C2 | N1 | C3 | N2 | 179.5° | 175.0° |
| C2 | N1 | C3 | O1 | 1.6° | 5.0° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | H4 | H5 | 122.8° | 120.0° |
| N4 | C7 | N5 | C8 | 1.0° | 0.0° |
| N4 | C7 | N5 | H68 | 121.1° | 180.0° |
| C7 | N5 | C8 | H68 | 122.1° | 179.9° |
| C7 | N5 | C8 | C36 | 72.8° | 155.0° |
| C7 | N5 | C8 | C9 | 47.9° | 85.0° |
| C7 | N5 | C8 | H64 | 166.5° | 35.0° |
| C19 | O3 | C18 | C20 | 7.1° | 0.1° |
| C19 | O3 | C18 | C17 | 173.0° | 180.0° |
| O3 | C19 | H26 | H27 | 120.0° | 120.0° |
| O3 | C19 | H26 | H28 | 120.0° | 120.0° |
| O3 | C19 | H27 | H28 | 120.0° | 120.0° |
| N1 | C3 | N2 | C4 | 1.5° | 174.9° |
| N1 | C3 | N2 | O1 | 178.9° | 180.0° |
| N1 | C3 | N2 | C47 | 179.4° | 5.0° |
| C3 | N1 | C2 | H4 | 42.3° | 60.0° |
| C3 | N1 | C2 | H5 | 164.2° | 60.0° |
| N3 | C46 | C47 | H15 | 120.4° | 119.9° |
| N3 | C46 | C47 | H16 | 120.4° | 120.0° |
| N3 | C46 | C47 | N2 | 50.1° | 53.8° |
| N3 | C46 | H15 | H16 | 118.9° | 120.1° |
| N3 | C46 | C47 | H17 | 69.3° | 65.9° |
| N3 | C46 | C47 | H18 | 169.5° | 173.7° |
| C46 | N3 | C5 | H62 | 71.3° | 176.9° |
| C46 | N3 | C5 | H63 | 168.1° | 56.8° |
| C4 | N2 | C3 | C47 | 177.9° | 179.9° |
| C4 | N2 | C3 | O1 | 179.6° | 5.1° |
| C4 | N2 | C47 | C46 | 66.1° | 51.2° |
| C4 | N2 | C47 | H17 | 53.4° | 68.5° |
| C4 | N2 | C47 | H18 | 174.5° | 171.0° |
| N2 | C4 | H59 | H60 | 121.0° | 120.4° |
| N2 | C4 | C5 | H62 | 63.3° | 173.8° |
| N2 | C4 | C5 | H63 | 176.0° | 66.1° |
| N5 | C8 | C36 | C9 | 120.6° | 120.0° |
| N5 | C8 | C36 | H64 | 120.7° | 119.9° |
| N5 | C8 | C36 | C35 | 157.7° | 178.6° |
| N5 | C8 | C9 | H64 | 118.3° | 120.0° |
| N5 | C8 | C9 | C10 | 169.8° | 178.8° |
| N5 | C8 | C36 | H55 | 38.4° | 61.4° |
| N5 | C8 | C36 | H56 | 82.9° | 58.7° |
| N5 | C8 | C9 | H65 | 50.6° | 58.7° |
| N5 | C8 | C9 | H66 | 71.0° | 61.3° |
| C3 | N2 | C47 | C46 | 111.9° | 128.8° |
| C3 | N2 | C47 | H17 | 128.6° | 111.4° |
| C3 | N2 | C47 | H18 | 7.5° | 9.1° |
| C3 | N2 | C4 | H59 | 12.9° | 9.1° |
| C3 | N2 | C4 | H60 | 133.5° | 111.2° |
| N2 | C3 | N1 | H67 | 0.5° | 5.0° |
| O1 | C3 | N2 | C47 | 1.7° | 175.0° |
| O1 | C3 | N1 | H67 | 178.4° | 175.1° |
| C8 | C36 | C35 | H55 | 119.3° | 119.9° |
| C8 | C36 | C35 | H56 | 119.3° | 119.9° |
| C36 | C8 | C9 | H64 | 118.4° | 120.1° |
| C8 | C36 | C35 | N6 | 34.9° | 54.7° |
| C36 | C8 | C9 | C10 | 46.4° | 61.2° |
| C8 | C36 | C35 | H53 | 85.0° | 65.1° |
| C8 | C36 | C35 | H54 | 154.8° | 174.5° |
| C8 | C36 | H55 | H56 | 121.9° | 120.1° |
| C36 | C8 | C9 | H65 | 72.8° | 178.7° |
| C36 | C8 | C9 | H66 | 165.6° | 58.6° |
| C36 | C8 | N5 | H68 | 165.1° | 25.0° |
| C35 | C36 | C8 | C9 | 81.7° | 61.4° |
| C36 | C35 | N6 | H53 | 120.0° | 119.8° |
| C36 | C35 | N6 | H54 | 119.9° | 119.9° |
| C36 | C35 | N6 | C10 | 30.5° | 53.6° |
| C36 | C35 | N6 | C11 | 151.0° | 126.4° |
| C36 | C35 | H53 | H54 | 120.2° | 120.4° |
| C35 | C36 | H55 | H56 | 121.9° | 120.1° |
| C35 | C36 | C8 | H64 | 37.0° | 58.7° |
| C46 | C47 | N2 | H17 | 119.4° | 119.8° |
| C46 | C47 | N2 | H18 | 119.4° | 119.7° |
| C47 | C46 | H15 | H16 | 118.9° | 120.1° |
| C46 | C47 | H17 | H18 | 121.7° | 120.4° |
| N2 | C47 | C46 | H15 | 170.5° | 66.1° |
| N2 | C47 | C46 | H16 | 70.2° | 173.8° |
| N2 | C47 | H17 | H18 | 121.7° | 120.6° |
| C47 | N2 | C4 | H59 | 169.1° | 170.9° |
| C47 | N2 | C4 | H60 | 48.4° | 68.7° |
| O3 | C18 | C20 | C17 | 179.9° | 180.0° |
| O3 | C18 | C20 | C21 | 179.7° | 179.8° |
| O3 | C18 | C17 | C16 | 179.4° | 180.0° |
| O3 | C18 | C17 | H25 | 0.6° | 0.0° |
| C18 | O3 | C19 | H26 | 180.0° | 60.0° |
| C18 | O3 | C19 | H27 | 60.0° | 60.0° |
| C18 | O3 | C19 | H28 | 60.0° | 180.0° |
| O3 | C18 | C20 | H29 | 0.3° | 0.0° |
| C18 | C20 | C21 | H29 | 180.0° | 179.7° |
| C18 | C20 | C21 | C15 | 1.0° | 0.5° |
| C20 | C18 | C17 | C16 | 0.5° | 0.0° |
| C20 | C18 | C17 | H25 | 179.5° | 180.0° |
| C18 | C20 | C21 | H30 | 179.0° | 180.0° |
| C21 | C20 | C18 | C17 | 0.2° | 0.3° |
| C20 | C21 | C15 | H30 | 180.0° | 179.5° |
| C20 | C21 | C15 | C16 | 2.2° | 0.5° |
| C20 | C21 | C15 | C14 | 179.5° | 179.7° |
| C8 | C9 | C10 | H65 | 119.2° | 120.0° |
| C8 | C9 | C10 | H66 | 119.2° | 119.9° |
| C8 | C9 | C10 | N6 | 24.4° | 54.5° |
| C8 | C9 | C10 | H40 | 96.3° | 174.5° |
| C8 | C9 | C10 | H41 | 145.0° | 65.4° |
| C9 | C8 | C36 | H55 | 159.0° | 58.5° |
| C9 | C8 | C36 | H56 | 37.7° | 178.7° |
| C8 | C9 | H65 | H66 | 122.3° | 120.1° |
| C9 | C8 | N5 | H68 | 74.1° | 95.1° |
| C35 | N6 | C10 | C9 | 66.7° | 53.5° |
| C35 | N6 | C10 | C11 | 178.7° | 179.9° |
| C35 | N6 | C11 | C12 | 0.9° | 175.0° |
| C35 | N6 | C11 | O2 | 179.7° | 5.0° |
| C35 | N6 | C10 | H40 | 53.9° | 173.4° |
| C35 | N6 | C10 | H41 | 172.7° | 66.4° |
| N6 | C35 | H53 | H54 | 120.2° | 120.3° |
| N6 | C35 | C36 | H55 | 154.2° | 65.3° |
| N6 | C35 | C36 | H56 | 84.4° | 174.6° |
| C18 | C17 | C16 | H25 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 1.7° | 0.1° |
| C18 | C17 | C16 | H24 | 178.3° | 179.9° |
| C17 | C18 | C20 | H29 | 179.8° | 180.0° |
| C21 | C15 | C16 | C17 | 2.6° | 0.2° |
| C21 | C15 | C16 | C14 | 177.4° | 179.8° |
| C21 | C15 | C14 | C13 | 111.3° | 90.2° |
| C21 | C15 | C14 | H22 | 129.5° | 149.7° |
| C21 | C15 | C14 | H23 | 7.8° | 29.8° |
| C21 | C15 | C16 | H24 | 177.4° | 179.8° |
| C15 | C21 | C20 | H29 | 179.0° | 179.8° |
| C9 | C10 | N6 | H40 | 120.6° | 119.9° |
| C9 | C10 | N6 | H41 | 120.7° | 119.9° |
| C9 | C10 | N6 | C11 | 114.6° | 126.5° |
| C9 | C10 | H40 | H41 | 118.1° | 120.2° |
| C10 | C9 | C8 | H64 | 71.9° | 58.8° |
| C10 | C9 | H65 | H66 | 122.3° | 120.0° |
| C10 | N6 | C11 | C12 | 179.3° | 5.1° |
| C10 | N6 | C11 | O2 | 1.3° | 174.9° |
| N6 | C10 | H40 | H41 | 118.0° | 120.3° |
| C10 | N6 | C35 | H53 | 150.5° | 66.2° |
| C10 | N6 | C35 | H54 | 89.4° | 173.5° |
| N6 | C10 | C9 | H65 | 143.6° | 174.6° |
| N6 | C10 | C9 | H66 | 94.8° | 65.4° |
| N6 | C11 | C12 | O2 | 179.4° | 180.0° |
| N6 | C11 | C12 | N7 | 145.7° | 164.3° |
| N6 | C11 | C12 | C13 | 107.5° | 75.8° |
| N6 | C11 | C12 | H19 | 20.5° | 44.2° |
| C11 | N6 | C10 | H40 | 124.8° | 6.5° |
| C11 | N6 | C10 | H41 | 6.0° | 113.7° |
| C11 | N6 | C35 | H53 | 31.0° | 113.9° |
| C11 | N6 | C35 | H54 | 89.1° | 6.4° |
| C17 | C16 | C15 | H24 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 66.1° | 89.9° |
| C16 | C15 | C14 | H22 | 53.0° | 30.1° |
| C16 | C15 | C14 | H23 | 174.8° | 150.0° |
| C15 | C16 | C17 | H25 | 178.3° | 180.0° |
| C16 | C15 | C21 | H30 | 177.8° | 180.0° |
| C15 | C14 | C13 | C12 | 78.6° | 180.0° |
| C15 | C14 | C13 | H22 | 119.1° | 120.0° |
| C15 | C14 | C13 | H23 | 119.1° | 120.1° |
| C15 | C14 | C13 | H20 | 161.4° | 60.0° |
| C15 | C14 | C13 | H21 | 41.4° | 59.9° |
| C15 | C14 | H22 | H23 | 122.6° | 119.9° |
| C14 | C15 | C16 | H24 | 0.0° | 0.0° |
| C14 | C15 | C21 | H30 | 0.5° | 0.2° |
| C11 | C12 | N7 | C13 | 111.2° | 120.0° |
| C11 | C12 | N7 | H19 | 124.7° | 120.0° |
| C11 | C12 | C13 | H19 | 128.3° | 120.0° |
| C11 | C12 | C13 | C14 | 72.3° | 175.1° |
| C11 | C12 | N7 | C22 | 156.5° | 155.0° |
| C11 | C12 | C13 | H20 | 47.8° | 55.1° |
| C11 | C12 | C13 | H21 | 167.8° | 64.8° |
| C11 | C12 | N7 | H69 | 23.5° | 25.0° |
| O2 | C11 | C12 | N7 | 33.7° | 15.7° |
| O2 | C11 | C12 | C13 | 73.1° | 104.3° |
| O2 | C11 | C12 | H19 | 158.9° | 135.8° |
| N7 | C12 | C13 | H19 | 125.1° | 120.0° |
| C12 | N7 | C22 | O4 | 0.3° | 0.1° |
| N7 | C12 | C13 | C14 | 178.9° | 64.9° |
| C12 | N7 | C22 | H69 | 180.0° | 180.0° |
| C12 | N7 | C22 | C23 | 179.1° | 180.0° |
| N7 | C12 | C13 | H20 | 58.9° | 175.1° |
| N7 | C12 | C13 | H21 | 61.1° | 55.2° |
| C12 | C13 | C14 | H20 | 120.0° | 120.0° |
| C12 | C13 | C14 | H21 | 120.0° | 120.1° |
| C13 | C12 | N7 | C22 | 92.2° | 85.0° |
| C12 | C13 | H20 | H21 | 120.0° | 120.0° |
| C12 | C13 | C14 | H22 | 162.3° | 60.0° |
| C12 | C13 | C14 | H23 | 40.6° | 59.9° |
| C13 | C12 | N7 | H69 | 87.7° | 95.0° |
| O4 | C22 | N7 | C23 | 179.4° | 179.9° |
| O4 | C22 | C23 | C24 | 62.8° | 52.5° |
| O4 | C22 | C23 | N8 | 173.7° | 66.8° |
| O4 | C22 | C23 | H31 | 55.6° | 173.0° |
| O4 | C22 | N7 | H69 | 179.7° | 179.9° |
| C14 | C13 | C12 | H19 | 56.1° | 55.1° |
| C14 | C13 | H20 | H21 | 120.0° | 120.0° |
| C13 | C14 | H22 | H23 | 122.5° | 120.0° |
| C24 | C25 | C26 | H34 | 120.5° | 120.0° |
| C24 | C25 | C26 | H35 | 120.4° | 120.0° |
| C25 | C24 | C23 | C22 | 71.9° | 174.4° |
| C25 | C24 | C23 | H32 | 120.8° | 120.0° |
| C25 | C24 | C23 | H33 | 120.8° | 120.0° |
| C24 | C25 | C26 | C27 | 48.5° | 61.4° |
| C25 | C24 | C23 | N8 | 50.2° | 54.6° |
| C25 | C24 | C23 | H31 | 169.7° | 65.2° |
| C25 | C24 | H32 | H33 | 117.5° | 120.1° |
| C24 | C25 | H34 | H35 | 118.6° | 120.0° |
| C24 | C25 | C26 | H36 | 169.1° | 58.6° |
| C24 | C25 | C26 | H37 | 72.2° | 178.7° |
| C26 | C25 | C24 | C23 | 54.5° | 61.4° |
| C25 | C26 | C27 | H36 | 120.7° | 119.9° |
| C25 | C26 | C27 | H37 | 120.6° | 119.9° |
| C25 | C26 | C27 | N8 | 40.8° | 54.6° |
| C26 | C25 | C24 | H32 | 66.3° | 58.6° |
| C26 | C25 | C24 | H33 | 175.3° | 178.7° |
| C26 | C25 | H34 | H35 | 118.6° | 120.0° |
| C25 | C26 | H36 | H37 | 118.0° | 120.0° |
| C25 | C26 | C27 | H38 | 80.0° | 174.4° |
| C25 | C26 | C27 | H39 | 161.8° | 65.2° |
| N7 | C22 | C23 | C24 | 117.8° | 127.4° |
| N7 | C22 | C23 | N8 | 5.7° | 113.3° |
| C22 | N7 | C12 | H19 | 31.9° | 35.0° |
| N7 | C22 | C23 | H31 | 123.8° | 6.9° |
| C22 | C23 | C24 | N8 | 122.1° | 119.8° |
| C22 | C23 | C24 | H31 | 118.3° | 120.4° |
| C22 | C23 | N8 | H31 | 117.9° | 120.2° |
| C22 | C23 | N8 | C27 | 81.2° | 173.4° |
| C22 | C23 | N8 | C28 | 100.8° | 6.5° |
| C22 | C23 | C24 | H32 | 167.3° | 54.4° |
| C22 | C23 | C24 | H33 | 48.9° | 65.6° |
| C23 | C22 | N7 | H69 | 0.9° | 0.0° |
| C24 | C23 | N8 | H31 | 119.4° | 119.9° |
| C24 | C23 | N8 | C27 | 41.5° | 53.6° |
| C24 | C23 | N8 | C28 | 136.4° | 126.3° |
| C23 | C24 | H32 | H33 | 117.6° | 120.0° |
| C23 | C24 | C25 | H34 | 66.0° | 178.6° |
| C23 | C24 | C25 | H35 | 174.9° | 58.7° |
| C26 | C27 | N8 | C23 | 38.0° | 53.6° |
| C26 | C27 | N8 | H38 | 120.9° | 119.8° |
| C26 | C27 | N8 | H39 | 120.9° | 119.8° |
| C26 | C27 | N8 | C28 | 139.9° | 126.3° |
| C27 | C26 | C25 | H34 | 72.0° | 178.6° |
| C27 | C26 | C25 | H35 | 168.9° | 58.7° |
| C27 | C26 | H36 | H37 | 118.0° | 120.2° |
| C26 | C27 | H38 | H39 | 117.2° | 120.3° |
| C23 | N8 | C27 | C28 | 177.9° | 179.9° |
| C23 | N8 | C28 | O5 | 0.8° | 6.7° |
| C23 | N8 | C28 | C29 | 177.4° | 173.2° |
| N8 | C23 | C24 | H32 | 70.6° | 65.3° |
| N8 | C23 | C24 | H33 | 171.0° | 174.6° |
| C23 | N8 | C27 | H38 | 82.8° | 173.4° |
| C23 | N8 | C27 | H39 | 159.0° | 66.2° |
| C27 | N8 | C28 | O5 | 178.6° | 173.2° |
| C27 | N8 | C28 | C29 | 0.4° | 6.8° |
| C27 | N8 | C23 | H31 | 160.9° | 66.4° |
| N8 | C27 | C26 | H36 | 161.5° | 65.3° |
| N8 | C27 | C26 | H37 | 79.8° | 174.6° |
| N8 | C27 | H38 | H39 | 117.2° | 120.3° |
| N8 | C28 | O5 | C29 | 178.1° | 180.0° |
| N8 | C28 | C29 | C30 | 107.9° | 172.8° |
| N8 | C28 | C29 | O6 | 73.5° | 7.1° |
| C28 | N8 | C23 | H31 | 17.0° | 113.7° |
| C28 | N8 | C27 | H38 | 99.3° | 6.6° |
| C28 | N8 | C27 | H39 | 18.9° | 113.9° |
| O5 | C28 | C29 | C30 | 73.9° | 7.3° |
| O5 | C28 | C29 | O6 | 104.6° | 172.8° |
| C28 | C29 | C30 | C32 | 34.5° | 59.9° |
| C28 | C29 | C30 | O6 | 178.5° | 179.9° |
| C28 | C29 | C30 | C31 | 157.4° | 60.0° |
| C28 | C29 | C30 | C33 | 85.9° | 180.0° |
| C32 | C30 | C29 | C31 | 123.0° | 119.9° |
| C32 | C30 | C29 | C33 | 120.3° | 120.1° |
| C32 | C30 | C29 | O6 | 147.1° | 120.0° |
| C32 | C30 | C31 | C33 | 125.5° | 120.0° |
| C32 | C30 | C33 | C34 | 13.0° | 60.0° |
| C32 | C30 | C31 | H42 | 180.0° | 60.0° |
| C32 | C30 | C31 | H43 | 60.0° | 60.0° |
| C32 | C30 | C31 | H44 | 60.0° | 180.0° |
| C30 | C32 | H45 | H46 | 120.0° | 120.0° |
| C30 | C32 | H45 | H47 | 120.0° | 120.0° |
| C30 | C32 | H46 | H47 | 120.0° | 120.0° |
| C32 | C30 | C33 | H48 | 132.9° | 60.0° |
| C32 | C30 | C33 | H49 | 107.0° | 180.0° |
| C29 | C30 | C31 | C33 | 113.1° | 120.0° |
| C29 | C30 | C33 | C34 | 131.9° | 180.0° |
| C29 | C30 | C31 | H42 | 58.6° | 60.0° |
| C29 | C30 | C31 | H43 | 178.6° | 180.0° |
| C29 | C30 | C31 | H44 | 61.5° | 60.1° |
| C29 | C30 | C32 | H45 | 180.0° | 60.1° |
| C29 | C30 | C32 | H46 | 60.0° | 180.0° |
| C29 | C30 | C32 | H47 | 60.0° | 59.9° |
| C29 | C30 | C33 | H48 | 108.1° | 60.1° |
| C29 | C30 | C33 | H49 | 12.0° | 60.0° |
| O6 | C29 | C30 | C31 | 24.1° | 120.1° |
| O6 | C29 | C30 | C33 | 92.6° | 0.0° |
| C31 | C30 | C33 | C34 | 112.8° | 60.0° |
| C30 | C31 | H42 | H43 | 120.0° | 120.0° |
| C30 | C31 | H42 | H44 | 120.0° | 120.0° |
| C30 | C31 | H43 | H44 | 120.0° | 120.0° |
| C31 | C30 | C32 | H45 | 59.9° | 180.0° |
| C31 | C30 | C32 | H46 | 179.9° | 60.0° |
| C31 | C30 | C32 | H47 | 60.1° | 60.0° |
| C31 | C30 | C33 | H48 | 7.1° | 180.0° |
| C31 | C30 | C33 | H49 | 127.3° | 60.0° |
| C30 | C33 | C34 | H48 | 119.9° | 120.0° |
| C30 | C33 | C34 | H49 | 119.9° | 120.0° |
| C33 | C30 | C31 | H42 | 54.5° | 180.0° |
| C33 | C30 | C31 | H43 | 65.5° | 60.0° |
| C33 | C30 | C31 | H44 | 174.5° | 60.0° |
| C33 | C30 | C32 | H45 | 64.4° | 60.0° |
| C33 | C30 | C32 | H46 | 55.6° | 60.0° |
| C33 | C30 | C32 | H47 | 175.6° | 180.0° |
| C30 | C33 | H48 | H49 | 120.2° | 120.1° |
| C30 | C33 | C34 | H50 | 180.0° | 60.0° |
| C30 | C33 | C34 | H51 | 60.0° | 180.0° |
| C30 | C33 | C34 | H52 | 60.0° | 60.1° |
| C34 | C33 | H48 | H49 | 120.2° | 120.0° |
| C33 | C34 | H50 | H51 | 120.0° | 120.0° |
| C33 | C34 | H50 | H52 | 120.0° | 120.1° |
| C33 | C34 | H51 | H52 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.9° | 60.0° |
| H1 | C1 | C2 | H5 | 61.0° | 179.9° |
| H2 | C1 | C2 | H4 | 59.0° | 180.0° |
| H2 | C1 | C2 | H5 | 179.0° | 59.9° |
| H3 | C1 | C2 | H4 | 179.1° | 60.0° |
| H3 | C1 | C2 | H5 | 59.0° | 60.0° |
| H4 | C2 | N1 | H67 | 137.7° | 119.9° |
| H5 | C2 | N1 | H67 | 15.7° | 120.0° |
| H6 | C41 | H7 | H8 | 120.0° | 120.1° |
| H10 | C43 | C44 | H11 | 143.1° | 0.0° |
| H10 | C43 | C44 | H12 | 2.0° | 145.0° |
| H10 | C43 | C45 | H13 | 1.9° | 145.0° |
| H10 | C43 | C45 | H14 | 143.0° | 0.1° |
| H11 | C44 | C45 | H13 | 141.1° | 145.0° |
| H11 | C44 | C45 | H14 | 0.0° | 0.0° |
| H12 | C44 | C45 | H13 | 0.0° | 0.0° |
| H12 | C44 | C45 | H14 | 141.1° | 145.0° |
| H15 | C46 | C47 | H17 | 51.1° | 174.2° |
| H15 | C46 | C47 | H18 | 70.1° | 53.8° |
| H16 | C46 | C47 | H17 | 170.4° | 54.0° |
| H16 | C46 | C47 | H18 | 49.2° | 66.3° |
| H19 | C12 | C13 | H20 | 176.1° | 64.9° |
| H19 | C12 | C13 | H21 | 63.9° | 175.2° |
| H19 | C12 | N7 | H69 | 148.2° | 145.0° |
| H20 | C13 | C14 | H22 | 42.3° | 180.0° |
| H20 | C13 | C14 | H23 | 79.5° | 60.0° |
| H21 | C13 | C14 | H22 | 77.7° | 60.1° |
| H21 | C13 | C14 | H23 | 160.6° | NaN° |
| H24 | C16 | C17 | H25 | 1.7° | 0.0° |
| H26 | C19 | H27 | H28 | 120.0° | 120.0° |
| H29 | C20 | C21 | H30 | 1.0° | 0.2° |
| H31 | C23 | C24 | H32 | 48.9° | 174.8° |
| H31 | C23 | C24 | H33 | 69.5° | 54.8° |
| H32 | C24 | C25 | H34 | 173.2° | 61.4° |
| H32 | C24 | C25 | H35 | 54.1° | 178.6° |
| H33 | C24 | C25 | H34 | 54.8° | 58.7° |
| H33 | C24 | C25 | H35 | 64.3° | 61.3° |
| H34 | C25 | C26 | H36 | 48.6° | 61.4° |
| H34 | C25 | C26 | H37 | 167.3° | 58.7° |
| H35 | C25 | C26 | H36 | 70.4° | 178.6° |
| H35 | C25 | C26 | H37 | 48.3° | 61.3° |
| H36 | C26 | C27 | H38 | 40.7° | 54.5° |
| H36 | C26 | C27 | H39 | 77.5° | 174.9° |
| H37 | C26 | C27 | H38 | 159.3° | 65.6° |
| H37 | C26 | C27 | H39 | 41.1° | 54.8° |
| H40 | C10 | C9 | H65 | 22.9° | 65.5° |
| H40 | C10 | C9 | H66 | 144.6° | 54.6° |
| H41 | C10 | C9 | H65 | 95.8° | 54.7° |
| H41 | C10 | C9 | H66 | 25.8° | 174.7° |
| H42 | C31 | H43 | H44 | 120.0° | 120.0° |
| H45 | C32 | H46 | H47 | 120.0° | 120.0° |
| H48 | C33 | C34 | H50 | 60.1° | 60.0° |
| H48 | C33 | C34 | H51 | 179.9° | 60.0° |
| H48 | C33 | C34 | H52 | 60.0° | 180.0° |
| H49 | C33 | C34 | H50 | 60.1° | 180.0° |
| H49 | C33 | C34 | H51 | 59.9° | 60.0° |
| H49 | C33 | C34 | H52 | 179.9° | 60.0° |
| H50 | C34 | H51 | H52 | 120.0° | 119.9° |
| H53 | C35 | C36 | H55 | 34.3° | 174.9° |
| H53 | C35 | C36 | H56 | 155.6° | 54.8° |
| H54 | C35 | C36 | H55 | 85.8° | 54.6° |
| H54 | C35 | C36 | H56 | 35.5° | 65.5° |
| H55 | C36 | C8 | H64 | 82.3° | 178.6° |
| H56 | C36 | C8 | H64 | 156.4° | 61.2° |
| H59 | C4 | C5 | H62 | 56.4° | 66.5° |
| H59 | C4 | C5 | H63 | 64.3° | 53.6° |
| H60 | C4 | C5 | H62 | 177.0° | 54.0° |
| H60 | C4 | C5 | H63 | 56.3° | 174.1° |
| H64 | C8 | C9 | H65 | 168.9° | 61.2° |
| H64 | C8 | C9 | H66 | 47.3° | 178.7° |
| H64 | C8 | N5 | H68 | 44.4° | 144.9° |
