W6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | doub | 1.29Å | 1.30Å | Aromatic |
| N1 | C2 | sing | 1.31Å | 1.38Å | Aromatic |
| C4 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.72Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C55 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C55 | C54 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C54 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C53 | C50 | sing | 1.53Å | 1.53Å | |
| C9 | N2 | sing | 1.47Å | 1.45Å | |
| O1 | C10 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| N2 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| C13 | O2 | sing | 1.43Å | 1.42Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C50 | C52 | sing | 1.53Å | 1.53Å | |
| C50 | C51 | sing | 1.53Å | 1.53Å | |
| C50 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C15 | sing | 1.35Å | 1.34Å | |
| C33 | N8 | doub | 1.32Å | 1.33Å | Aromatic |
| C33 | C34 | sing | 1.39Å | 1.40Å | Aromatic |
| N8 | C32 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | N4 | sing | 1.47Å | 1.45Å | |
| C38 | C37 | doub | 1.31Å | 1.28Å | |
| O6 | C35 | doub | 1.22Å | 1.23Å | |
| C34 | C35 | sing | 1.47Å | 1.43Å | |
| C34 | C39 | doub | 1.41Å | 1.39Å | Aromatic |
| C32 | N7 | sing | 1.38Å | 1.36Å | |
| C32 | N11 | doub | 1.33Å | 1.35Å | Aromatic |
| N7 | C31 | sing | 1.40Å | 1.41Å | |
| C35 | N9 | sing | 1.35Å | 1.39Å | |
| C31 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C48 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| C39 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C39 | N10 | sing | 1.38Å | 1.38Å | |
| C37 | C36 | sing | 1.51Å | 1.49Å | |
| N4 | C17 | sing | 1.35Å | 1.33Å | |
| N9 | N10 | sing | 1.40Å | 1.41Å | |
| N9 | C36 | sing | 1.47Å | 1.46Å | |
| O4 | C17 | doub | 1.21Å | 1.23Å | |
| C48 | C49 | doub | 1.38Å | 1.37Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| N10 | C40 | sing | 1.39Å | 1.42Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C49 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | N6 | sing | 1.40Å | 1.37Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | N5 | sing | 1.47Å | 1.47Å | |
| C41 | C40 | doub | 1.39Å | 1.39Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | N5 | sing | 1.47Å | 1.47Å | |
| C27 | C26 | sing | 1.53Å | 1.51Å | |
| C40 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
| C23 | N5 | sing | 1.47Å | 1.47Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| N6 | C25 | sing | 1.47Å | 1.47Å | |
| N6 | C26 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.49Å | |
| C19 | O5 | sing | 1.43Å | 1.42Å | |
| C42 | C43 | doub | 1.39Å | 1.38Å | Aromatic |
| N12 | C44 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | O5 | sing | 1.43Å | 1.42Å | |
| C43 | C44 | sing | 1.38Å | 1.38Å | Aromatic |
| C44 | C45 | sing | 1.51Å | 1.53Å | |
| C46 | C45 | sing | 1.53Å | 1.53Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | O7 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| N4 | H28 | sing | 0.97Å | 1.00Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.08Å | 1.08Å | |
| C30 | H41 | sing | 1.08Å | 1.08Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å | |
| C33 | H43 | sing | 1.08Å | 1.08Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | H46 | sing | 1.08Å | 1.08Å | |
| C38 | H47 | sing | 1.08Å | 1.08Å | |
| C38 | H48 | sing | 1.08Å | 1.08Å | |
| C41 | H49 | sing | 1.08Å | 1.08Å | |
| C42 | H50 | sing | 1.08Å | 1.08Å | |
| C43 | H51 | sing | 1.08Å | 1.08Å | |
| C46 | H52 | sing | 1.09Å | 1.10Å | |
| C46 | H53 | sing | 1.09Å | 1.10Å | |
| C46 | H54 | sing | 1.09Å | 1.10Å | |
| C47 | H55 | sing | 1.09Å | 1.10Å | |
| C47 | H56 | sing | 1.09Å | 1.10Å | |
| C47 | H57 | sing | 1.09Å | 1.10Å | |
| O7 | H58 | sing | 0.97Å | 0.95Å | |
| C48 | H59 | sing | 1.08Å | 1.08Å | |
| C49 | H60 | sing | 1.08Å | 1.08Å | |
| C51 | H61 | sing | 1.09Å | 1.10Å | |
| C51 | H62 | sing | 1.09Å | 1.10Å | |
| C51 | H63 | sing | 1.09Å | 1.10Å | |
| C52 | H64 | sing | 1.09Å | 1.10Å | |
| C52 | H65 | sing | 1.09Å | 1.10Å | |
| C52 | H66 | sing | 1.09Å | 1.10Å | |
| C53 | H67 | sing | 1.09Å | 1.10Å | |
| C53 | H68 | sing | 1.09Å | 1.10Å | |
| C53 | H69 | sing | 1.09Å | 1.10Å | |
| C54 | H70 | sing | 1.08Å | 1.08Å | |
| C55 | H71 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C2 | 110.5° | 117.3° |
| N1 | C4 | S1 | 115.8° | 110.4° |
| N1 | C4 | H1 | 122.1° | 124.8° |
| N1 | C2 | C1 | 117.6° | 122.9° |
| N1 | C2 | C3 | 114.8° | 114.3° |
| C4 | S1 | C3 | 89.3° | 90.3° |
| S1 | C4 | H1 | 122.1° | 124.8° |
| C1 | C2 | C3 | 127.6° | 122.9° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.4° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C2 | C3 | S1 | 109.0° | 107.8° |
| C2 | C3 | C5 | 130.8° | 126.1° |
| S1 | C3 | C5 | 120.2° | 126.1° |
| C3 | C5 | C55 | 122.0° | 120.1° |
| C3 | C5 | C6 | 120.2° | 120.1° |
| C55 | C5 | C6 | 117.7° | 119.7° |
| C5 | C55 | C54 | 121.0° | 119.9° |
| C5 | C55 | H71 | 119.5° | 120.1° |
| C5 | C6 | C7 | 121.0° | 119.9° |
| C5 | C6 | H2 | 119.5° | 120.1° |
| C55 | C54 | C8 | 120.9° | 120.1° |
| C55 | C54 | H70 | 119.6° | 119.9° |
| C54 | C55 | H71 | 119.5° | 120.1° |
| C6 | C7 | C8 | 121.0° | 120.2° |
| C7 | C6 | H2 | 119.5° | 120.1° |
| C6 | C7 | H3 | 119.5° | 120.0° |
| C54 | C8 | C7 | 118.4° | 120.3° |
| C54 | C8 | C9 | 120.9° | 119.9° |
| C8 | C54 | H70 | 119.5° | 120.0° |
| C7 | C8 | C9 | 120.7° | 119.8° |
| C8 | C7 | H3 | 119.5° | 119.9° |
| C8 | C9 | N2 | 112.5° | 109.4° |
| C8 | C9 | H18 | 108.7° | 109.4° |
| C8 | C9 | H19 | 108.7° | 109.5° |
| C53 | C50 | C52 | 108.6° | 109.5° |
| C53 | C50 | C51 | 108.4° | 109.5° |
| C53 | C50 | C16 | 110.9° | 109.5° |
| C50 | C53 | H67 | 109.5° | 109.4° |
| C50 | C53 | H68 | 109.5° | 109.5° |
| C50 | C53 | H69 | 109.5° | 109.4° |
| C9 | N2 | C10 | 121.6° | 120.0° |
| N2 | C9 | H18 | 108.7° | 109.5° |
| N2 | C9 | H19 | 108.7° | 109.5° |
| C9 | N2 | H20 | 119.2° | 120.0° |
| O1 | C10 | N2 | 123.7° | 120.0° |
| O1 | C10 | C11 | 121.4° | 120.0° |
| C13 | C12 | C11 | 103.2° | 102.9° |
| C12 | C13 | C14 | 101.7° | 101.5° |
| C12 | C13 | O2 | 108.7° | 110.8° |
| C12 | C13 | H4 | 111.6° | 111.3° |
| C13 | C12 | H22 | 111.0° | 110.7° |
| C13 | C12 | H23 | 111.0° | 110.7° |
| C12 | C11 | C10 | 110.9° | 109.9° |
| C12 | C11 | N3 | 102.7° | 107.3° |
| C12 | C11 | H21 | 109.3° | 110.0° |
| C11 | C12 | H22 | 111.0° | 110.9° |
| C11 | C12 | H23 | 111.0° | 110.6° |
| N2 | C10 | C11 | 114.9° | 120.0° |
| C10 | N2 | H20 | 119.2° | 120.0° |
| C10 | C11 | N3 | 113.8° | 109.9° |
| C10 | C11 | H21 | 109.5° | 109.9° |
| C14 | C13 | O2 | 109.4° | 111.0° |
| C13 | C14 | N3 | 102.3° | 104.7° |
| C14 | C13 | H4 | 111.6° | 111.0° |
| C13 | C14 | H25 | 111.2° | 110.4° |
| C13 | C14 | H26 | 111.3° | 110.4° |
| O2 | C13 | H4 | 113.2° | 111.0° |
| C13 | O2 | H24 | 109.5° | 114.0° |
| C14 | N3 | C11 | 111.8° | 108.7° |
| C14 | N3 | C15 | 126.6° | 125.7° |
| N3 | C14 | H25 | 111.3° | 110.7° |
| N3 | C14 | H26 | 111.2° | 110.2° |
| C52 | C50 | C51 | 108.6° | 109.5° |
| C52 | C50 | C16 | 110.0° | 109.4° |
| C50 | C52 | H64 | 109.5° | 109.5° |
| C50 | C52 | H65 | 109.4° | 109.4° |
| C50 | C52 | H66 | 109.5° | 109.5° |
| C51 | C50 | C16 | 110.3° | 109.5° |
| C50 | C51 | H61 | 109.5° | 109.4° |
| C50 | C51 | H62 | 109.4° | 109.5° |
| C50 | C51 | H63 | 109.4° | 109.5° |
| C50 | C16 | C15 | 113.8° | 109.5° |
| C50 | C16 | N4 | 109.7° | 109.4° |
| C50 | C16 | H27 | 107.9° | 109.5° |
| C11 | N3 | C15 | 121.6° | 125.6° |
| N3 | C11 | H21 | 110.4° | 109.9° |
| N3 | C15 | C16 | 117.7° | 120.0° |
| N3 | C15 | O3 | 121.4° | 120.0° |
| N8 | C33 | C34 | 120.3° | 118.6° |
| C33 | N8 | C32 | 118.7° | 121.0° |
| N8 | C33 | H43 | 119.9° | 120.7° |
| C33 | C34 | C35 | 135.6° | 134.6° |
| C33 | C34 | C39 | 116.5° | 118.8° |
| C34 | C33 | H43 | 119.8° | 120.7° |
| N8 | C32 | N7 | 114.4° | 118.8° |
| N8 | C32 | N11 | 126.0° | 122.3° |
| C16 | C15 | O3 | 120.9° | 120.0° |
| C15 | C16 | N4 | 108.4° | 109.4° |
| C15 | C16 | H27 | 108.0° | 109.5° |
| C16 | N4 | C17 | 122.6° | 120.0° |
| N4 | C16 | H27 | 108.9° | 109.4° |
| C16 | N4 | H28 | 118.7° | 120.0° |
| C38 | C37 | C36 | 126.4° | 120.0° |
| C38 | C37 | H46 | 116.8° | 120.0° |
| C37 | C38 | H47 | 120.0° | 120.0° |
| C37 | C38 | H48 | 120.0° | 120.0° |
| O6 | C35 | C34 | 129.6° | 126.5° |
| O6 | C35 | N9 | 124.5° | 126.5° |
| C35 | C34 | C39 | 108.0° | 106.6° |
| C34 | C35 | N9 | 105.9° | 107.0° |
| C34 | C39 | N11 | 124.1° | 118.7° |
| C34 | C39 | N10 | 109.1° | 107.3° |
| N7 | C32 | N11 | 119.6° | 118.9° |
| C32 | N7 | C31 | 132.8° | 120.0° |
| C32 | N7 | H42 | 113.6° | 119.9° |
| C32 | N11 | C39 | 114.3° | 120.5° |
| N7 | C31 | C30 | 117.4° | 120.0° |
| N7 | C31 | C48 | 123.4° | 120.0° |
| C31 | N7 | H42 | 113.6° | 120.0° |
| C35 | N9 | N10 | 109.8° | 109.4° |
| C35 | N9 | C36 | 124.6° | 125.3° |
| C30 | C31 | C48 | 119.2° | 120.0° |
| C31 | C30 | C29 | 120.7° | 120.0° |
| C31 | C30 | H41 | 119.7° | 120.0° |
| C31 | C48 | C49 | 120.5° | 120.0° |
| C31 | C48 | H59 | 119.8° | 119.9° |
| C30 | C29 | C28 | 120.6° | 120.0° |
| C30 | C29 | H40 | 119.7° | 120.0° |
| C29 | C30 | H41 | 119.6° | 120.0° |
| N11 | C39 | N10 | 126.8° | 134.0° |
| C39 | N10 | N9 | 107.3° | 109.6° |
| C39 | N10 | C40 | 128.5° | 125.2° |
| C37 | C36 | N9 | 112.5° | 109.5° |
| C37 | C36 | H44 | 108.7° | 109.5° |
| C37 | C36 | H45 | 108.7° | 109.5° |
| C36 | C37 | H46 | 116.8° | 120.0° |
| N4 | C17 | O4 | 122.2° | 120.0° |
| N4 | C17 | C18 | 116.2° | 120.0° |
| C17 | N4 | H28 | 118.7° | 120.0° |
| N10 | N9 | C36 | 125.6° | 125.3° |
| N9 | N10 | C40 | 124.2° | 125.2° |
| N9 | C36 | H44 | 108.7° | 109.4° |
| N9 | C36 | H45 | 108.7° | 109.5° |
| O4 | C17 | C18 | 121.6° | 120.0° |
| C48 | C49 | C28 | 120.7° | 120.0° |
| C49 | C48 | H59 | 119.7° | 120.1° |
| C48 | C49 | H60 | 119.6° | 120.0° |
| C29 | C28 | C49 | 118.3° | 119.9° |
| C29 | C28 | N6 | 120.7° | 120.1° |
| C28 | C29 | H40 | 119.7° | 120.0° |
| N10 | C40 | C41 | 120.7° | 119.7° |
| N10 | C40 | N12 | 116.6° | 119.7° |
| C17 | C18 | C19 | 113.3° | 109.5° |
| C17 | C18 | H29 | 108.5° | 109.5° |
| C17 | C18 | H30 | 108.5° | 109.5° |
| C49 | C28 | N6 | 121.0° | 120.0° |
| C28 | C49 | H60 | 119.7° | 120.0° |
| C28 | N6 | C25 | 123.2° | 111.0° |
| C28 | N6 | C26 | 123.5° | 111.0° |
| C25 | C24 | N5 | 110.5° | 109.4° |
| C24 | C25 | N6 | 110.9° | 109.4° |
| C25 | C24 | H11 | 109.2° | 109.5° |
| C25 | C24 | H12 | 109.2° | 109.4° |
| C24 | C25 | H36 | 109.1° | 109.4° |
| C24 | C25 | H37 | 109.1° | 109.5° |
| C24 | N5 | C27 | 108.5° | 110.9° |
| C24 | N5 | C23 | 110.7° | 111.0° |
| N5 | C24 | H11 | 109.2° | 109.5° |
| N5 | C24 | H12 | 109.2° | 109.5° |
| C40 | C41 | C42 | 117.8° | 119.1° |
| C41 | C40 | N12 | 122.6° | 120.6° |
| C40 | C41 | H49 | 121.1° | 120.5° |
| C41 | C42 | C43 | 119.9° | 118.5° |
| C42 | C41 | H49 | 121.1° | 120.5° |
| C41 | C42 | H50 | 120.1° | 120.7° |
| N5 | C27 | C26 | 110.4° | 109.4° |
| C27 | N5 | C23 | 111.1° | 111.0° |
| N5 | C27 | H38 | 109.2° | 109.4° |
| N5 | C27 | H39 | 109.2° | 109.5° |
| C27 | C26 | N6 | 110.7° | 109.4° |
| C27 | C26 | H13 | 109.1° | 109.5° |
| C27 | C26 | H14 | 109.1° | 109.5° |
| C26 | C27 | H38 | 109.2° | 109.5° |
| C26 | C27 | H39 | 109.2° | 109.5° |
| C40 | N12 | C44 | 119.3° | 121.7° |
| N5 | C23 | C22 | 114.2° | 109.4° |
| N5 | C23 | H33 | 108.3° | 109.4° |
| N5 | C23 | H34 | 108.3° | 109.5° |
| C23 | C22 | C21 | 111.7° | 109.4° |
| C23 | C22 | H9 | 108.9° | 109.5° |
| C23 | C22 | H10 | 108.9° | 109.4° |
| C22 | C23 | H33 | 108.3° | 109.5° |
| C22 | C23 | H34 | 108.3° | 109.4° |
| C25 | N6 | C26 | 113.3° | 110.9° |
| N6 | C25 | H36 | 109.1° | 109.5° |
| N6 | C25 | H37 | 109.1° | 109.5° |
| N6 | C26 | H13 | 109.1° | 109.5° |
| N6 | C26 | H14 | 109.1° | 109.5° |
| C22 | C21 | C20 | 115.4° | 109.4° |
| C22 | C21 | H7 | 108.0° | 109.4° |
| C22 | C21 | H8 | 108.0° | 109.5° |
| C21 | C22 | H9 | 108.9° | 109.5° |
| C21 | C22 | H10 | 108.9° | 109.5° |
| C21 | C20 | O5 | 110.0° | 109.5° |
| C21 | C20 | H5 | 109.4° | 109.5° |
| C21 | C20 | H6 | 109.3° | 109.5° |
| C20 | C21 | H7 | 108.0° | 109.5° |
| C20 | C21 | H8 | 108.0° | 109.5° |
| C18 | C19 | O5 | 118.6° | 109.5° |
| C19 | C18 | H29 | 108.5° | 109.5° |
| C19 | C18 | H30 | 108.5° | 109.5° |
| C18 | C19 | H31 | 107.1° | 109.5° |
| C18 | C19 | H32 | 107.2° | 109.5° |
| C19 | O5 | C20 | 113.0° | 114.0° |
| O5 | C19 | H31 | 107.1° | 109.5° |
| O5 | C19 | H32 | 107.1° | 109.5° |
| C42 | C43 | C44 | 119.0° | 119.3° |
| C43 | C42 | H50 | 120.1° | 120.8° |
| C42 | C43 | H51 | 120.5° | 120.3° |
| N12 | C44 | C43 | 121.4° | 120.9° |
| N12 | C44 | C45 | 117.1° | 119.6° |
| O5 | C20 | H5 | 109.4° | 109.5° |
| O5 | C20 | H6 | 109.4° | 109.5° |
| C43 | C44 | C45 | 121.5° | 119.5° |
| C44 | C43 | H51 | 120.5° | 120.4° |
| C44 | C45 | C46 | 111.4° | 109.4° |
| C44 | C45 | C47 | 111.4° | 109.5° |
| C44 | C45 | O7 | 110.0° | 109.5° |
| C46 | C45 | C47 | 109.9° | 109.5° |
| C46 | C45 | O7 | 106.9° | 109.5° |
| C45 | C46 | H52 | 109.5° | 109.5° |
| C45 | C46 | H53 | 109.5° | 109.4° |
| C45 | C46 | H54 | 109.4° | 109.5° |
| C47 | C45 | O7 | 107.1° | 109.5° |
| C45 | C47 | H55 | 109.5° | 109.5° |
| C45 | C47 | H56 | 109.5° | 109.5° |
| C45 | C47 | H57 | 109.4° | 109.5° |
| C45 | O7 | H58 | 109.5° | 114.0° |
| H5 | C20 | H6 | 109.4° | 109.4° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 110.8° |
| H25 | C14 | H26 | 109.4° | 110.3° |
| H29 | C18 | H30 | 109.5° | 109.4° |
| H31 | C19 | H32 | 109.5° | 109.4° |
| H33 | C23 | H34 | 109.5° | 109.5° |
| H36 | C25 | H37 | 109.5° | 109.5° |
| H38 | C27 | H39 | 109.5° | 109.5° |
| H44 | C36 | H45 | 109.5° | 109.5° |
| H47 | C38 | H48 | 120.0° | 120.0° |
| H52 | C46 | H53 | 109.4° | 109.5° |
| H52 | C46 | H54 | 109.5° | 109.5° |
| H53 | C46 | H54 | 109.5° | 109.5° |
| H55 | C47 | H56 | 109.5° | 109.4° |
| H55 | C47 | H57 | 109.5° | 109.4° |
| H56 | C47 | H57 | 109.5° | 109.5° |
| H61 | C51 | H62 | 109.5° | 109.5° |
| H61 | C51 | H63 | 109.5° | 109.4° |
| H62 | C51 | H63 | 109.5° | 109.5° |
| H64 | C52 | H65 | 109.5° | 109.5° |
| H64 | C52 | H66 | 109.5° | 109.5° |
| H65 | C52 | H66 | 109.5° | 109.5° |
| H67 | C53 | H68 | 109.5° | 109.5° |
| H67 | C53 | H69 | 109.5° | 109.4° |
| H68 | C53 | H69 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | S1 | H1 | 180.0° | 179.9° |
| C4 | N1 | C2 | C1 | 175.1° | 180.0° |
| C4 | N1 | C2 | C3 | 5.0° | 0.1° |
| N1 | C4 | S1 | C3 | 5.4° | 0.0° |
| C2 | N1 | C4 | S1 | 1.4° | 0.0° |
| N1 | C2 | C1 | C3 | 179.8° | 180.0° |
| N1 | C2 | C3 | S1 | 8.8° | 0.1° |
| N1 | C2 | C3 | C5 | 169.4° | 180.0° |
| C2 | N1 | C4 | H1 | 178.6° | 179.9° |
| N1 | C2 | C1 | H15 | 0.0° | 85.7° |
| N1 | C2 | C1 | H16 | 120.0° | 154.4° |
| N1 | C2 | C1 | H17 | 120.0° | 34.3° |
| C4 | S1 | C3 | C2 | 7.7° | 0.0° |
| C4 | S1 | C3 | C5 | 170.8° | 180.0° |
| C1 | C2 | C3 | S1 | 171.3° | 180.0° |
| C1 | C2 | C3 | C5 | 10.4° | 0.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C3 | S1 | C5 | 178.5° | 180.0° |
| C2 | C3 | C5 | C55 | 18.2° | 47.6° |
| C2 | C3 | C5 | C6 | 163.9° | 132.7° |
| C3 | C2 | C1 | H15 | 179.8° | 94.4° |
| C3 | C2 | C1 | H16 | 59.8° | 25.6° |
| C3 | C2 | C1 | H17 | 60.2° | 145.6° |
| S1 | C3 | C5 | C55 | 159.9° | 132.4° |
| S1 | C3 | C5 | C6 | 18.0° | 47.3° |
| C3 | S1 | C4 | H1 | 174.6° | 180.0° |
| C3 | C5 | C55 | C6 | 177.9° | 179.7° |
| C3 | C5 | C55 | C54 | 179.5° | 179.8° |
| C3 | C5 | C6 | C7 | 179.6° | 179.8° |
| C3 | C5 | C6 | H2 | 0.4° | 0.3° |
| C3 | C5 | C55 | H71 | 0.5° | 0.3° |
| C5 | C55 | C54 | H71 | 180.0° | 179.9° |
| C55 | C5 | C6 | C7 | 1.7° | 0.0° |
| C5 | C55 | C54 | C8 | 0.9° | 0.1° |
| C55 | C5 | C6 | H2 | 178.3° | 180.0° |
| C5 | C55 | C54 | H70 | 179.1° | 180.0° |
| C6 | C5 | C55 | C54 | 1.6° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.1° | 0.1° |
| C5 | C6 | C7 | H3 | 178.9° | 180.0° |
| C6 | C5 | C55 | H71 | 178.4° | 180.0° |
| C55 | C54 | C8 | H70 | 180.0° | 179.9° |
| C55 | C54 | C8 | C7 | 0.3° | 0.1° |
| C55 | C54 | C8 | C9 | 179.8° | 179.9° |
| C6 | C7 | C8 | C54 | 0.4° | 0.1° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.7° | 180.0° |
| C54 | C8 | C7 | C9 | 179.9° | 179.9° |
| C54 | C8 | C9 | N2 | 158.4° | 89.9° |
| C54 | C8 | C7 | H3 | 179.6° | 180.0° |
| C54 | C8 | C9 | H18 | 81.2° | 30.1° |
| C54 | C8 | C9 | H19 | 37.9° | 150.1° |
| C8 | C54 | C55 | H71 | 179.1° | 180.0° |
| C7 | C8 | C9 | N2 | 21.7° | 90.0° |
| C8 | C7 | C6 | H2 | 178.9° | 180.0° |
| C7 | C8 | C9 | H18 | 98.7° | 150.0° |
| C7 | C8 | C9 | H19 | 142.2° | 30.0° |
| C7 | C8 | C54 | H70 | 179.7° | 180.0° |
| C8 | C9 | N2 | H18 | 120.5° | 119.9° |
| C8 | C9 | N2 | H19 | 120.5° | 120.0° |
| C8 | C9 | N2 | C10 | 111.8° | 180.0° |
| C9 | C8 | C7 | H3 | 0.3° | 0.1° |
| C8 | C9 | H18 | H19 | 118.6° | 120.0° |
| C8 | C9 | N2 | H20 | 68.2° | 0.0° |
| C9 | C8 | C54 | H70 | 0.2° | 0.1° |
| C53 | C50 | C52 | C51 | 117.7° | 120.0° |
| C53 | C50 | C52 | C16 | 121.5° | 120.0° |
| C53 | C50 | C51 | C16 | 121.6° | 120.0° |
| C53 | C50 | C16 | C15 | 50.2° | 179.8° |
| C53 | C50 | C16 | N4 | 171.8° | 59.8° |
| C53 | C50 | C16 | H27 | 69.6° | 60.2° |
| C53 | C50 | C51 | H61 | 180.0° | 60.1° |
| C53 | C50 | C51 | H62 | 60.0° | 60.0° |
| C53 | C50 | C51 | H63 | 60.0° | 180.0° |
| C53 | C50 | C52 | H64 | 180.0° | 175.3° |
| C53 | C50 | C52 | H65 | 60.0° | 55.4° |
| C53 | C50 | C52 | H66 | 60.0° | 64.6° |
| C50 | C53 | H67 | H68 | 120.0° | 120.0° |
| C50 | C53 | H67 | H69 | 120.0° | 119.9° |
| C50 | C53 | H68 | H69 | 120.0° | 120.0° |
| C9 | N2 | C10 | O1 | 3.1° | 0.0° |
| C9 | N2 | C10 | H20 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 177.9° | 180.0° |
| N2 | C9 | H18 | H19 | 118.6° | 120.0° |
| O1 | C10 | C11 | C12 | 108.0° | 117.9° |
| O1 | C10 | N2 | C11 | 179.0° | 179.9° |
| O1 | C10 | C11 | N3 | 7.2° | 0.1° |
| O1 | C10 | N2 | H20 | 176.9° | 179.9° |
| O1 | C10 | C11 | H21 | 131.3° | 121.0° |
| C13 | C12 | C11 | H22 | 119.0° | 118.4° |
| C13 | C12 | C11 | H23 | 119.0° | 118.3° |
| C13 | C12 | C11 | C10 | 151.9° | 97.2° |
| C12 | C13 | C14 | O2 | 114.9° | 117.7° |
| C12 | C13 | C14 | H4 | 119.1° | 118.4° |
| C12 | C13 | O2 | H4 | 124.6° | 124.2° |
| C12 | C13 | C14 | N3 | 37.9° | 37.3° |
| C13 | C12 | C11 | N3 | 30.0° | 22.2° |
| C13 | C12 | C11 | H21 | 87.2° | 141.7° |
| C13 | C12 | H22 | H23 | 122.9° | 123.2° |
| C12 | C13 | O2 | H24 | 180.0° | 173.4° |
| C12 | C13 | C14 | H25 | 81.0° | 81.9° |
| C12 | C13 | C14 | H26 | 156.7° | 155.9° |
| C12 | C11 | C10 | N2 | 71.1° | 62.2° |
| C12 | C11 | C10 | N3 | 115.2° | 117.8° |
| C12 | C11 | C10 | H21 | 120.8° | 121.2° |
| C11 | C12 | C13 | C14 | 42.4° | 35.7° |
| C11 | C12 | C13 | O2 | 72.9° | 153.6° |
| C12 | C11 | N3 | C14 | 6.1° | 1.3° |
| C12 | C11 | N3 | H21 | 116.5° | 119.6° |
| C12 | C11 | N3 | C15 | 175.2° | 179.0° |
| C11 | C12 | C13 | H4 | 161.5° | 82.4° |
| C11 | C12 | H22 | H23 | 122.9° | 123.2° |
| N2 | C10 | C11 | N3 | 173.7° | 180.0° |
| C10 | N2 | C9 | H18 | 127.8° | 60.0° |
| C10 | N2 | C9 | H19 | 8.7° | 60.0° |
| N2 | C10 | C11 | H21 | 49.7° | 59.0° |
| C10 | C11 | N3 | C14 | 126.1° | 120.7° |
| C10 | C11 | N3 | H21 | 123.6° | 121.0° |
| C10 | C11 | N3 | C15 | 55.3° | 59.6° |
| C11 | C10 | N2 | H20 | 2.2° | 0.0° |
| C10 | C11 | C12 | H22 | 89.1° | 144.4° |
| C10 | C11 | C12 | H23 | 32.9° | 21.1° |
| C14 | C13 | O2 | H4 | 125.1° | 123.9° |
| C13 | C14 | N3 | H25 | 118.8° | 119.0° |
| C13 | C14 | N3 | H26 | 118.9° | 118.7° |
| C13 | C14 | N3 | C11 | 20.0° | 24.5° |
| C13 | C14 | N3 | C15 | 158.6° | 155.8° |
| C14 | C13 | C12 | H22 | 161.4° | 82.9° |
| C14 | C13 | C12 | H23 | 76.6° | 153.9° |
| C14 | C13 | O2 | H24 | 69.7° | 61.5° |
| C13 | C14 | H25 | H26 | 123.4° | 122.3° |
| O2 | C13 | C14 | N3 | 77.0° | 155.0° |
| O2 | C13 | C12 | H22 | 46.1° | 35.0° |
| O2 | C13 | C12 | H23 | 168.1° | 88.2° |
| O2 | C13 | C14 | H25 | 164.1° | 35.9° |
| O2 | C13 | C14 | H26 | 41.8° | 86.4° |
| C14 | N3 | C11 | C15 | 178.7° | 179.7° |
| C14 | N3 | C15 | C16 | 1.1° | 5.6° |
| C14 | N3 | C15 | O3 | 178.3° | 174.4° |
| N3 | C14 | C13 | H4 | 157.0° | 81.1° |
| C14 | N3 | C11 | H21 | 110.3° | 118.3° |
| N3 | C14 | H25 | H26 | 123.3° | 122.2° |
| C52 | C50 | C51 | C16 | 120.6° | 120.0° |
| C52 | C50 | C16 | C15 | 170.3° | 60.2° |
| C52 | C50 | C16 | N4 | 68.0° | 179.8° |
| C52 | C50 | C16 | H27 | 50.5° | 59.9° |
| C52 | C50 | C51 | H61 | 62.2° | 60.0° |
| C52 | C50 | C51 | H62 | 177.8° | 180.0° |
| C52 | C50 | C51 | H63 | 57.8° | 60.0° |
| C50 | C52 | H64 | H65 | 120.0° | 119.9° |
| C50 | C52 | H64 | H66 | 120.0° | 120.0° |
| C50 | C52 | H65 | H66 | 120.0° | 120.0° |
| C52 | C50 | C53 | H67 | 180.0° | 60.0° |
| C52 | C50 | C53 | H68 | 60.0° | 180.0° |
| C52 | C50 | C53 | H69 | 60.0° | 59.9° |
| C51 | C50 | C16 | C15 | 69.9° | 59.8° |
| C51 | C50 | C16 | N4 | 51.7° | 60.2° |
| C51 | C50 | C16 | H27 | 170.3° | 179.9° |
| C50 | C51 | H61 | H62 | 120.0° | 120.0° |
| C50 | C51 | H61 | H63 | 120.0° | 120.0° |
| C50 | C51 | H62 | H63 | 120.0° | 120.0° |
| C51 | C50 | C52 | H64 | 62.3° | 64.6° |
| C51 | C50 | C52 | H65 | 57.7° | 175.4° |
| C51 | C50 | C52 | H66 | 177.6° | 55.4° |
| C51 | C50 | C53 | H67 | 62.2° | 180.0° |
| C51 | C50 | C53 | H68 | 177.8° | 60.0° |
| C51 | C50 | C53 | H69 | 57.8° | 60.1° |
| C50 | C16 | C15 | N3 | 102.9° | 94.1° |
| C50 | C16 | C15 | N4 | 122.3° | 120.0° |
| C50 | C16 | C15 | H27 | 119.7° | 120.1° |
| C50 | C16 | C15 | O3 | 77.7° | 85.8° |
| C50 | C16 | N4 | H27 | 117.9° | 120.0° |
| C50 | C16 | N4 | C17 | 113.5° | 85.0° |
| C50 | C16 | N4 | H28 | 66.6° | 95.0° |
| C16 | C50 | C51 | H61 | 58.3° | 179.9° |
| C16 | C50 | C51 | H62 | 61.6° | 60.0° |
| C16 | C50 | C51 | H63 | 178.4° | 60.0° |
| C16 | C50 | C52 | H64 | 58.5° | 55.3° |
| C16 | C50 | C52 | H65 | 178.5° | 64.7° |
| C16 | C50 | C52 | H66 | 61.6° | 175.4° |
| C16 | C50 | C53 | H67 | 59.0° | 60.0° |
| C16 | C50 | C53 | H68 | 61.0° | 60.0° |
| C16 | C50 | C53 | H69 | 179.0° | 179.9° |
| C11 | N3 | C15 | C16 | 179.5° | 174.7° |
| C11 | N3 | C15 | O3 | 0.1° | 5.3° |
| N3 | C11 | C12 | H22 | 149.0° | 96.2° |
| N3 | C11 | C12 | H23 | 89.0° | 140.5° |
| C11 | N3 | C14 | H25 | 98.8° | 94.5° |
| C11 | N3 | C14 | H26 | 138.9° | 143.1° |
| N3 | C15 | C16 | O3 | 179.4° | 180.0° |
| N3 | C15 | C16 | N4 | 134.8° | 145.9° |
| C15 | N3 | C11 | H21 | 68.3° | 61.4° |
| C15 | N3 | C14 | H25 | 82.6° | 85.2° |
| C15 | N3 | C14 | H26 | 39.7° | 37.1° |
| N3 | C15 | C16 | H27 | 16.8° | 25.9° |
| N8 | C33 | C34 | H43 | 180.0° | 179.9° |
| N8 | C33 | C34 | C35 | 179.9° | 180.0° |
| N8 | C33 | C34 | C39 | 0.1° | 0.0° |
| C33 | N8 | C32 | N7 | 179.7° | 180.0° |
| C33 | N8 | C32 | N11 | 1.0° | 0.3° |
| C34 | C33 | N8 | C32 | 0.4° | 0.0° |
| C33 | C34 | C35 | O6 | 0.3° | 0.0° |
| C33 | C34 | C35 | C39 | 180.0° | 179.9° |
| C33 | C34 | C35 | N9 | 179.7° | 180.0° |
| C33 | C34 | C39 | N11 | 0.1° | 0.2° |
| C33 | C34 | C39 | N10 | 179.7° | 180.0° |
| N8 | C32 | N7 | N11 | 178.8° | 179.7° |
| N8 | C32 | N7 | C31 | 174.1° | 5.8° |
| N8 | C32 | N11 | C39 | 1.0° | 0.6° |
| N8 | C32 | N7 | H42 | 5.9° | 174.3° |
| C32 | N8 | C33 | H43 | 179.5° | 179.9° |
| C15 | C16 | N4 | H27 | 117.3° | 120.0° |
| C15 | C16 | N4 | C17 | 121.7° | 155.0° |
| C15 | C16 | N4 | H28 | 58.2° | 25.0° |
| O3 | C15 | C16 | N4 | 44.7° | 34.1° |
| O3 | C15 | C16 | H27 | 162.6° | 154.1° |
| C16 | N4 | C17 | H28 | 180.0° | 180.0° |
| C16 | N4 | C17 | O4 | 9.3° | 0.0° |
| C16 | N4 | C17 | C18 | 169.5° | 180.0° |
| C38 | C37 | C36 | H46 | 180.0° | 179.9° |
| C38 | C37 | C36 | N9 | 58.8° | 125.0° |
| C38 | C37 | C36 | H44 | 61.7° | 5.0° |
| C38 | C37 | C36 | H45 | 179.2° | 115.0° |
| C37 | C38 | H47 | H48 | 180.0° | 179.9° |
| O6 | C35 | C34 | N9 | 179.9° | 180.0° |
| O6 | C35 | C34 | C39 | 179.7° | 180.0° |
| O6 | C35 | N9 | N10 | 179.2° | 180.0° |
| O6 | C35 | N9 | C36 | 0.9° | 0.0° |
| C35 | C34 | C39 | N11 | 179.9° | 179.7° |
| C35 | C34 | C39 | N10 | 0.3° | 0.0° |
| C34 | C35 | N9 | N10 | 0.8° | 0.1° |
| C34 | C35 | N9 | C36 | 179.2° | 180.0° |
| C35 | C34 | C33 | H43 | 0.1° | 0.1° |
| C34 | C39 | N11 | C32 | 0.5° | 0.6° |
| C39 | C34 | C35 | N9 | 0.3° | 0.0° |
| C34 | C39 | N11 | N10 | 179.8° | 179.6° |
| C34 | C39 | N10 | N9 | 0.8° | 0.0° |
| C34 | C39 | N10 | C40 | 179.4° | 179.9° |
| C39 | C34 | C33 | H43 | 179.9° | 180.0° |
| C32 | N7 | C31 | H42 | 180.0° | 179.9° |
| C32 | N7 | C31 | C30 | 167.4° | 33.5° |
| C32 | N7 | C31 | C48 | 13.8° | 146.4° |
| N7 | C32 | N11 | C39 | 179.7° | 179.7° |
| N11 | C32 | N7 | C31 | 7.1° | 174.5° |
| C32 | N11 | C39 | N10 | 179.3° | 179.8° |
| N11 | C32 | N7 | H42 | 172.9° | 5.4° |
| N7 | C31 | C30 | C48 | 178.9° | 179.9° |
| N7 | C31 | C30 | C29 | 179.9° | 180.0° |
| N7 | C31 | C48 | C49 | 179.7° | 179.7° |
| N7 | C31 | C30 | H41 | 0.1° | 0.0° |
| N7 | C31 | C48 | H59 | 0.3° | 0.1° |
| C35 | N9 | N10 | C39 | 1.0° | 0.0° |
| C35 | N9 | C36 | C37 | 88.3° | 91.6° |
| C35 | N9 | N10 | C36 | 178.4° | 179.9° |
| C35 | N9 | N10 | C40 | 179.7° | 180.0° |
| C35 | N9 | C36 | H44 | 32.1° | 28.4° |
| C35 | N9 | C36 | H45 | 151.3° | 148.4° |
| C31 | C30 | C29 | H41 | 180.0° | 180.0° |
| C30 | C31 | C48 | C49 | 0.8° | 0.2° |
| C31 | C30 | C29 | C28 | 1.4° | 0.0° |
| C31 | C30 | C29 | H40 | 178.6° | 180.0° |
| C30 | C31 | N7 | H42 | 12.6° | 146.4° |
| C30 | C31 | C48 | H59 | 179.2° | 180.0° |
| C48 | C31 | C30 | C29 | 1.2° | 0.1° |
| C31 | C48 | C49 | H59 | 180.0° | 179.8° |
| C31 | C48 | C49 | C28 | 0.7° | 0.5° |
| C48 | C31 | C30 | H41 | 178.8° | 179.9° |
| C48 | C31 | N7 | H42 | 166.2° | 33.7° |
| C31 | C48 | C49 | H60 | 179.3° | 180.0° |
| C30 | C29 | C28 | H40 | 180.0° | 179.9° |
| C30 | C29 | C28 | C49 | 1.2° | 0.3° |
| C30 | C29 | C28 | N6 | 179.7° | 180.0° |
| N11 | C39 | N10 | N9 | 179.4° | 179.7° |
| N11 | C39 | N10 | C40 | 0.7° | 0.4° |
| C39 | N10 | N9 | C40 | 178.7° | 179.9° |
| C39 | N10 | N9 | C36 | 179.4° | 180.0° |
| C39 | N10 | C40 | C41 | 38.6° | 5.7° |
| C39 | N10 | C40 | N12 | 137.9° | 174.3° |
| C37 | C36 | N9 | N10 | 89.8° | 88.5° |
| C37 | C36 | N9 | H44 | 120.4° | 120.0° |
| C37 | C36 | N9 | H45 | 120.4° | 120.0° |
| C37 | C36 | H44 | H45 | 118.6° | 120.0° |
| C36 | C37 | C38 | H47 | 180.0° | 180.0° |
| C36 | C37 | C38 | H48 | 0.0° | 0.0° |
| N4 | C17 | O4 | C18 | 178.7° | 180.0° |
| N4 | C17 | C18 | C19 | 110.6° | 180.0° |
| C17 | N4 | C16 | H27 | 4.4° | 35.0° |
| N4 | C17 | C18 | H29 | 128.8° | 60.0° |
| N4 | C17 | C18 | H30 | 10.0° | 60.0° |
| N9 | N10 | C40 | C41 | 142.9° | 174.2° |
| N9 | N10 | C40 | N12 | 40.6° | 5.8° |
| N10 | N9 | C36 | H44 | 149.7° | 151.5° |
| N10 | N9 | C36 | H45 | 30.6° | 31.5° |
| C36 | N9 | N10 | C40 | 1.9° | 0.1° |
| N9 | C36 | H44 | H45 | 118.6° | 120.0° |
| N9 | C36 | C37 | H46 | 121.2° | 55.0° |
| O4 | C17 | C18 | C19 | 68.2° | 0.0° |
| O4 | C17 | N4 | H28 | 170.7° | 180.0° |
| O4 | C17 | C18 | H29 | 52.3° | 120.0° |
| O4 | C17 | C18 | H30 | 171.2° | 120.1° |
| C48 | C49 | C28 | C29 | 0.9° | 0.6° |
| C48 | C49 | C28 | H60 | 180.0° | 179.5° |
| C48 | C49 | C28 | N6 | 179.3° | 179.8° |
| C29 | C28 | C49 | N6 | 178.4° | 179.7° |
| C29 | C28 | N6 | C25 | 12.4° | 180.0° |
| C29 | C28 | N6 | C26 | 168.9° | 56.2° |
| C28 | C29 | C30 | H41 | 178.6° | 180.0° |
| C29 | C28 | C49 | H60 | 179.1° | 179.9° |
| N10 | C40 | C41 | N12 | 176.3° | 180.0° |
| N10 | C40 | C41 | C42 | 179.1° | 180.0° |
| N10 | C40 | N12 | C44 | 179.5° | 180.0° |
| N10 | C40 | C41 | H49 | 0.9° | 0.0° |
| C17 | C18 | C19 | H29 | 120.6° | 120.0° |
| C17 | C18 | C19 | H30 | 120.6° | 120.0° |
| C17 | C18 | C19 | O5 | 172.6° | 180.0° |
| C18 | C17 | N4 | H28 | 10.5° | 0.0° |
| C17 | C18 | H29 | H30 | 118.2° | 120.0° |
| C17 | C18 | C19 | H31 | 51.4° | 60.0° |
| C17 | C18 | C19 | H32 | 66.1° | 60.0° |
| C49 | C28 | N6 | C25 | 166.0° | 0.3° |
| C49 | C28 | N6 | C26 | 12.7° | 123.5° |
| C49 | C28 | C29 | H40 | 178.8° | 179.7° |
| C28 | C49 | C48 | H59 | 179.3° | 179.7° |
| C28 | N6 | C25 | C24 | 129.7° | 176.8° |
| C28 | N6 | C26 | C27 | 129.5° | 176.8° |
| C28 | N6 | C25 | C26 | 178.9° | 123.9° |
| C28 | N6 | C26 | H13 | 9.3° | 63.2° |
| C28 | N6 | C26 | H14 | 110.4° | 56.8° |
| C28 | N6 | C25 | H36 | 110.1° | 63.2° |
| C28 | N6 | C25 | H37 | 9.5° | 56.8° |
| N6 | C28 | C29 | H40 | 0.4° | 0.1° |
| N6 | C28 | C49 | H60 | 0.7° | 0.3° |
| C25 | C24 | N5 | H11 | 120.2° | 120.0° |
| C25 | C24 | N5 | H12 | 120.2° | 119.9° |
| C25 | C24 | N5 | C27 | 61.4° | 59.3° |
| C25 | C24 | N5 | C23 | 176.5° | 176.9° |
| C24 | C25 | N6 | H36 | 120.2° | 119.9° |
| C24 | C25 | N6 | H37 | 120.2° | 120.0° |
| C24 | C25 | N6 | C26 | 51.4° | 59.3° |
| C25 | C24 | H11 | H12 | 119.5° | 120.0° |
| C24 | C25 | H36 | H37 | 119.3° | 120.0° |
| C24 | N5 | C27 | C23 | 121.9° | 123.8° |
| C24 | N5 | C27 | C26 | 61.7° | 59.3° |
| C24 | N5 | C23 | C22 | 174.1° | 170.0° |
| N5 | C24 | C25 | N6 | 56.2° | 58.4° |
| N5 | C24 | H11 | H12 | 119.5° | 120.1° |
| C24 | N5 | C23 | H33 | 53.4° | 50.0° |
| C24 | N5 | C23 | H34 | 65.2° | 70.0° |
| N5 | C24 | C25 | H36 | 64.0° | 61.6° |
| N5 | C24 | C25 | H37 | 176.4° | 178.4° |
| C24 | N5 | C27 | H38 | 58.4° | 179.3° |
| C24 | N5 | C27 | H39 | 178.2° | 60.7° |
| C40 | C41 | C42 | H49 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 1.3° | 0.1° |
| C41 | C40 | N12 | C44 | 3.1° | 0.0° |
| C40 | C41 | C42 | H50 | 178.7° | 180.0° |
| C42 | C41 | C40 | N12 | 2.8° | 0.0° |
| C41 | C42 | C43 | H50 | 180.0° | 179.9° |
| C41 | C42 | C43 | C44 | 0.2° | 0.1° |
| C41 | C42 | C43 | H51 | 179.8° | 180.0° |
| N5 | C27 | C26 | H38 | 120.1° | 119.9° |
| N5 | C27 | C26 | H39 | 120.1° | 120.0° |
| C27 | N5 | C23 | C22 | 53.6° | 66.2° |
| N5 | C27 | C26 | N6 | 56.7° | 58.4° |
| C27 | N5 | C24 | H11 | 58.8° | 179.3° |
| C27 | N5 | C24 | H12 | 178.5° | 60.6° |
| N5 | C27 | C26 | H13 | 176.9° | 61.5° |
| N5 | C27 | C26 | H14 | 63.5° | 178.4° |
| C27 | N5 | C23 | H33 | 67.2° | 173.8° |
| C27 | N5 | C23 | H34 | 174.3° | 53.7° |
| N5 | C27 | H38 | H39 | 119.6° | 120.1° |
| C26 | C27 | N5 | C23 | 176.4° | 176.9° |
| C27 | C26 | N6 | C25 | 51.6° | 59.3° |
| C27 | C26 | N6 | H13 | 120.2° | 120.0° |
| C27 | C26 | N6 | H14 | 120.2° | 120.0° |
| C27 | C26 | H13 | H14 | 119.4° | 120.1° |
| C26 | C27 | H38 | H39 | 119.6° | 120.1° |
| C40 | N12 | C44 | C43 | 1.9° | 0.0° |
| C40 | N12 | C44 | C45 | 178.7° | 180.0° |
| N12 | C40 | C41 | H49 | 177.2° | 180.0° |
| N5 | C23 | C22 | H33 | 120.7° | 119.9° |
| N5 | C23 | C22 | H34 | 120.7° | 120.0° |
| N5 | C23 | C22 | C21 | 168.1° | 180.0° |
| N5 | C23 | C22 | H9 | 47.8° | 60.0° |
| N5 | C23 | C22 | H10 | 71.6° | 60.0° |
| C23 | N5 | C24 | H11 | 63.3° | 56.9° |
| C23 | N5 | C24 | H12 | 56.4° | 63.2° |
| N5 | C23 | H33 | H34 | 117.8° | 120.0° |
| C23 | N5 | C27 | H38 | 63.4° | 56.9° |
| C23 | N5 | C27 | H39 | 56.3° | 63.2° |
| C23 | C22 | C21 | H9 | 120.3° | 120.0° |
| C23 | C22 | C21 | H10 | 120.3° | 120.0° |
| C23 | C22 | C21 | C20 | 86.9° | 180.0° |
| C23 | C22 | C21 | H7 | 152.3° | 60.0° |
| C23 | C22 | C21 | H8 | 34.0° | 60.0° |
| C23 | C22 | H9 | H10 | 119.0° | 120.0° |
| C22 | C23 | H33 | H34 | 117.8° | 120.0° |
| N6 | C25 | C24 | H11 | 64.0° | 178.4° |
| N6 | C25 | C24 | H12 | 176.3° | 61.6° |
| C25 | N6 | C26 | H13 | 171.8° | 60.6° |
| C25 | N6 | C26 | H14 | 68.5° | 179.3° |
| N6 | C25 | H36 | H37 | 119.3° | 120.1° |
| N6 | C26 | H13 | H14 | 119.4° | 120.0° |
| C26 | N6 | C25 | H36 | 68.8° | 60.6° |
| C26 | N6 | C25 | H37 | 171.6° | 179.3° |
| N6 | C26 | C27 | H38 | 63.4° | 178.3° |
| N6 | C26 | C27 | H39 | 176.8° | 61.6° |
| C22 | C21 | C20 | H7 | 120.8° | 119.9° |
| C22 | C21 | C20 | H8 | 120.9° | 120.0° |
| C22 | C21 | C20 | O5 | 68.5° | 180.0° |
| C22 | C21 | C20 | H5 | 51.6° | 60.0° |
| C22 | C21 | C20 | H6 | 171.4° | 60.0° |
| C22 | C21 | H7 | H8 | 117.3° | 120.0° |
| C21 | C22 | H9 | H10 | 119.0° | 120.0° |
| C21 | C22 | C23 | H33 | 71.2° | 60.0° |
| C21 | C22 | C23 | H34 | 47.4° | 60.0° |
| C21 | C20 | O5 | C19 | 67.3° | 180.0° |
| C21 | C20 | O5 | H5 | 120.1° | 120.0° |
| C21 | C20 | O5 | H6 | 120.1° | 120.0° |
| C21 | C20 | H5 | H6 | 119.7° | 120.0° |
| C20 | C21 | H7 | H8 | 117.3° | 120.1° |
| C20 | C21 | C22 | H9 | 33.5° | 60.0° |
| C20 | C21 | C22 | H10 | 152.8° | 60.0° |
| C18 | C19 | O5 | H31 | 121.3° | 120.0° |
| C18 | C19 | O5 | H32 | 121.3° | 120.0° |
| C18 | C19 | O5 | C20 | 178.2° | 180.0° |
| C19 | C18 | H29 | H30 | 118.2° | 120.0° |
| C18 | C19 | H31 | H32 | 115.9° | 120.0° |
| C19 | O5 | C20 | H5 | 172.6° | 60.0° |
| C19 | O5 | C20 | H6 | 52.8° | 60.0° |
| O5 | C19 | C18 | H29 | 66.8° | 60.0° |
| O5 | C19 | C18 | H30 | 52.1° | 60.0° |
| O5 | C19 | H31 | H32 | 115.8° | 120.0° |
| C42 | C43 | C44 | N12 | 0.4° | 0.1° |
| C42 | C43 | C44 | H51 | 180.0° | 179.9° |
| C42 | C43 | C44 | C45 | 179.8° | 179.9° |
| C43 | C42 | C41 | H49 | 178.7° | 179.9° |
| N12 | C44 | C43 | C45 | 179.4° | 180.0° |
| N12 | C44 | C45 | C46 | 31.5° | 115.0° |
| N12 | C44 | C45 | C47 | 154.6° | 5.0° |
| N12 | C44 | C45 | O7 | 86.8° | 125.0° |
| N12 | C44 | C43 | H51 | 179.6° | 179.9° |
| O5 | C20 | H5 | H6 | 119.8° | 120.0° |
| O5 | C20 | C21 | H7 | 170.6° | 60.0° |
| O5 | C20 | C21 | H8 | 52.3° | 60.0° |
| C20 | O5 | C19 | H31 | 57.0° | 60.0° |
| C20 | O5 | C19 | H32 | 60.4° | 60.0° |
| C43 | C44 | C45 | C46 | 149.1° | 65.0° |
| C43 | C44 | C45 | C47 | 26.0° | 175.0° |
| C43 | C44 | C45 | O7 | 92.6° | 55.0° |
| C44 | C43 | C42 | H50 | 179.8° | 180.0° |
| C44 | C45 | C46 | C47 | 123.9° | 120.0° |
| C44 | C45 | C46 | O7 | 120.2° | 120.0° |
| C44 | C45 | C47 | O7 | 120.2° | 120.0° |
| C45 | C44 | C43 | H51 | 0.2° | 0.1° |
| C44 | C45 | C46 | H52 | 180.0° | 60.0° |
| C44 | C45 | C46 | H53 | 60.0° | 180.0° |
| C44 | C45 | C46 | H54 | 60.0° | 60.0° |
| C44 | C45 | C47 | H55 | 180.0° | 60.0° |
| C44 | C45 | C47 | H56 | 60.0° | 180.0° |
| C44 | C45 | C47 | H57 | 60.0° | 59.9° |
| C44 | C45 | O7 | H58 | 180.0° | 60.0° |
| C46 | C45 | C47 | O7 | 115.8° | 120.0° |
| C45 | C46 | H52 | H53 | 120.0° | 119.9° |
| C45 | C46 | H52 | H54 | 120.0° | 120.0° |
| C45 | C46 | H53 | H54 | 120.0° | 119.9° |
| C46 | C45 | C47 | H55 | 56.1° | 179.9° |
| C46 | C45 | C47 | H56 | 63.9° | 60.1° |
| C46 | C45 | C47 | H57 | 176.1° | 60.0° |
| C46 | C45 | O7 | H58 | 59.0° | 59.9° |
| C47 | C45 | C46 | H52 | 56.1° | 59.9° |
| C47 | C45 | C46 | H53 | 176.1° | 60.0° |
| C47 | C45 | C46 | H54 | 64.0° | 180.0° |
| C45 | C47 | H55 | H56 | 120.0° | 120.0° |
| C45 | C47 | H55 | H57 | 120.0° | 120.0° |
| C45 | C47 | H56 | H57 | 120.0° | 120.1° |
| C47 | C45 | O7 | H58 | 58.8° | 179.9° |
| O7 | C45 | C46 | H52 | 59.8° | 180.0° |
| O7 | C45 | C46 | H53 | 60.2° | 60.0° |
| O7 | C45 | C46 | H54 | 179.9° | 59.9° |
| O7 | C45 | C47 | H55 | 59.8° | 60.0° |
| O7 | C45 | C47 | H56 | 179.8° | 60.0° |
| O7 | C45 | C47 | H57 | 60.3° | 179.9° |
| H2 | C6 | C7 | H3 | 1.1° | 0.1° |
| H4 | C13 | C12 | H22 | 79.5° | 159.0° |
| H4 | C13 | C12 | H23 | 42.5° | 35.8° |
| H4 | C13 | O2 | H24 | 55.3° | 62.4° |
| H4 | C13 | C14 | H25 | 38.1° | 159.8° |
| H4 | C13 | C14 | H26 | 84.2° | 37.5° |
| H5 | C20 | C21 | H7 | 69.3° | 60.0° |
| H5 | C20 | C21 | H8 | 172.4° | 180.0° |
| H6 | C20 | C21 | H7 | 50.5° | 180.0° |
| H6 | C20 | C21 | H8 | 67.8° | 60.0° |
| H7 | C21 | C22 | H9 | 87.4° | 180.0° |
| H7 | C21 | C22 | H10 | 32.0° | 59.9° |
| H8 | C21 | C22 | H9 | 154.3° | 60.0° |
| H8 | C21 | C22 | H10 | 86.3° | 179.9° |
| H9 | C22 | C23 | H33 | 168.5° | 180.0° |
| H9 | C22 | C23 | H34 | 72.9° | 60.0° |
| H10 | C22 | C23 | H33 | 49.1° | 59.9° |
| H10 | C22 | C23 | H34 | 167.7° | 180.0° |
| H11 | C24 | C25 | H36 | 175.8° | 58.4° |
| H11 | C24 | C25 | H37 | 56.2° | 61.6° |
| H12 | C24 | C25 | H36 | 56.1° | 178.5° |
| H12 | C24 | C25 | H37 | 63.4° | 58.4° |
| H13 | C26 | C27 | H38 | 56.7° | 58.4° |
| H13 | C26 | C27 | H39 | 63.0° | 178.5° |
| H14 | C26 | C27 | H38 | 176.4° | 61.7° |
| H14 | C26 | C27 | H39 | 56.7° | 58.4° |
| H15 | C1 | H16 | H17 | 120.0° | 120.1° |
| H18 | C9 | N2 | H20 | 52.2° | 119.9° |
| H19 | C9 | N2 | H20 | 171.3° | 120.0° |
| H21 | C11 | C12 | H22 | 31.8° | 23.3° |
| H21 | C11 | C12 | H23 | 153.8° | 100.0° |
| H27 | C16 | N4 | H28 | 175.5° | 145.0° |
| H29 | C18 | C19 | H31 | 171.9° | 180.0° |
| H29 | C18 | C19 | H32 | 54.5° | 60.0° |
| H30 | C18 | C19 | H31 | 69.2° | 60.0° |
| H30 | C18 | C19 | H32 | 173.3° | NaN° |
| H40 | C29 | C30 | H41 | 1.4° | 0.1° |
| H44 | C36 | C37 | H46 | 118.4° | 174.9° |
| H45 | C36 | C37 | H46 | 0.8° | 65.0° |
| H46 | C37 | C38 | H47 | 0.0° | 0.0° |
| H46 | C37 | C38 | H48 | 180.0° | 179.9° |
| H49 | C41 | C42 | H50 | 1.3° | 0.0° |
| H50 | C42 | C43 | H51 | 0.2° | 0.1° |
| H52 | C46 | H53 | H54 | 120.0° | 120.1° |
| H55 | C47 | H56 | H57 | 120.0° | 119.9° |
| H59 | C48 | C49 | H60 | 0.7° | 0.2° |
| H61 | C51 | H62 | H63 | 120.0° | 120.0° |
| H64 | C52 | H65 | H66 | 120.0° | 120.1° |
| H67 | C53 | H68 | H69 | 120.0° | 120.0° |
| H70 | C54 | C55 | H71 | 1.0° | 0.1° |
