X6M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C12 | doub | 1.22Å | 1.24Å | |
| F | C15 | sing | 1.40Å | 1.31Å | |
| C12 | C13 | sing | 1.41Å | 1.44Å | |
| C12 | N3 | sing | 1.34Å | 1.37Å | |
| C13 | C14 | doub | 1.36Å | 1.35Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | F1 | sing | 1.40Å | 1.33Å | |
| C15 | F2 | sing | 1.40Å | 1.32Å | |
| C14 | C10 | sing | 1.42Å | 1.46Å | |
| N3 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | C10 | doub | 1.38Å | 1.36Å | |
| C10 | C9 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.36Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| N2 | C8 | sing | 1.40Å | 1.41Å | |
| N | C4 | sing | 1.47Å | 1.48Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | C7 | sing | 1.40Å | 1.42Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.53Å | 1.53Å | |
| C7 | C51 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| O6 | C21 | doub | 1.22Å | 1.23Å | |
| O5 | C23 | doub | 1.21Å | 1.23Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | N4 | sing | 1.47Å | 1.45Å | |
| C25 | C28 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.56Å | |
| C21 | N4 | sing | 1.35Å | 1.33Å | |
| C21 | C20 | sing | 1.48Å | 1.50Å | |
| C51 | C50 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C50 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.49Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | N5 | sing | 1.35Å | 1.34Å | |
| N5 | C24 | sing | 1.47Å | 1.45Å | |
| C20 | C47 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C49 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.51Å | 1.54Å | |
| C47 | C48 | doub | 1.38Å | 1.38Å | Aromatic |
| C49 | C48 | sing | 1.38Å | 1.37Å | Aromatic |
| C49 | F3 | sing | 1.35Å | 1.35Å | |
| C29 | O4 | doub | 1.21Å | 1.22Å | |
| C29 | N6 | sing | 1.35Å | 1.34Å | |
| C46 | N6 | sing | 1.47Å | 1.47Å | |
| C46 | C45 | sing | 1.55Å | 1.52Å | |
| N6 | C30 | sing | 1.47Å | 1.47Å | |
| O2 | C31 | doub | 1.21Å | 1.23Å | |
| C45 | O3 | sing | 1.43Å | 1.43Å | |
| C45 | C44 | sing | 1.55Å | 1.52Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | C44 | sing | 1.54Å | 1.54Å | |
| C31 | N7 | sing | 1.35Å | 1.34Å | |
| N7 | C32 | sing | 1.47Å | 1.46Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | C34 | sing | 1.51Å | 1.51Å | |
| C34 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C37 | doub | 1.40Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.40Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.48Å | 1.48Å | |
| C38 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C38 | C39 | doub | 1.35Å | 1.37Å | Aromatic |
| S | C41 | sing | 1.71Å | 1.72Å | Aromatic |
| C39 | C40 | sing | 1.51Å | 1.50Å | |
| C39 | N8 | sing | 1.31Å | 1.38Å | Aromatic |
| C41 | N8 | doub | 1.29Å | 1.30Å | Aromatic |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C33 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.08Å | 1.08Å | |
| C36 | H34 | sing | 1.08Å | 1.08Å | |
| C4 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å | |
| C40 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | H38 | sing | 1.09Å | 1.10Å | |
| C41 | H39 | sing | 1.08Å | 1.08Å | |
| C42 | H40 | sing | 1.08Å | 1.08Å | |
| C43 | H41 | sing | 1.08Å | 1.08Å | |
| C44 | H42 | sing | 1.09Å | 1.10Å | |
| C44 | H43 | sing | 1.09Å | 1.10Å | |
| C45 | H44 | sing | 1.09Å | 1.10Å | |
| C46 | H45 | sing | 1.09Å | 1.10Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C5 | H49 | sing | 1.09Å | 1.10Å | |
| C5 | H50 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C50 | H52 | sing | 1.08Å | 1.08Å | |
| C51 | H53 | sing | 1.08Å | 1.08Å | |
| C6 | H54 | sing | 1.09Å | 1.10Å | |
| C6 | H55 | sing | 1.09Å | 1.10Å | |
| N2 | H56 | sing | 0.97Å | 1.00Å | |
| N4 | H57 | sing | 0.97Å | 1.00Å | |
| N5 | H58 | sing | 0.97Å | 1.00Å | |
| N7 | H59 | sing | 0.97Å | 1.00Å | |
| O3 | H60 | sing | 0.97Å | 0.95Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C12 | C13 | 125.7° | 119.7° |
| O | C12 | N3 | 118.9° | 119.8° |
| F | C15 | C14 | 112.5° | 109.5° |
| F | C15 | F1 | 107.1° | 109.5° |
| F | C15 | F2 | 105.6° | 109.5° |
| C13 | C12 | N3 | 115.2° | 120.5° |
| C12 | C13 | C14 | 122.1° | 119.5° |
| C12 | C13 | H8 | 119.0° | 120.3° |
| C12 | N3 | C11 | 124.1° | 121.1° |
| C12 | N3 | H1 | 118.0° | 119.5° |
| C13 | C14 | C15 | 119.4° | 120.5° |
| C13 | C14 | C10 | 119.7° | 119.0° |
| C14 | C13 | H8 | 118.9° | 120.2° |
| C14 | C15 | F1 | 112.6° | 109.5° |
| C14 | C15 | F2 | 112.5° | 109.5° |
| C15 | C14 | C10 | 120.8° | 120.5° |
| F1 | C15 | F2 | 106.1° | 109.5° |
| C14 | C10 | C11 | 117.2° | 119.5° |
| C14 | C10 | C9 | 126.6° | 120.3° |
| N3 | C11 | C10 | 121.7° | 120.5° |
| N3 | C11 | H7 | 119.2° | 119.8° |
| C11 | N3 | H1 | 117.9° | 119.5° |
| C11 | C10 | C9 | 116.1° | 120.3° |
| C10 | C11 | H7 | 119.2° | 119.7° |
| C10 | C9 | O1 | 121.3° | 120.0° |
| C10 | C9 | N2 | 115.3° | 120.0° |
| C2 | C1 | N | 112.2° | 109.5° |
| C2 | C1 | C3 | 111.0° | 109.5° |
| C2 | C1 | H5 | 106.6° | 109.5° |
| C1 | C2 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| O1 | C9 | N2 | 123.3° | 119.9° |
| C9 | N2 | C8 | 122.2° | 120.0° |
| C9 | N2 | H56 | 118.9° | 119.9° |
| C | N | C1 | 112.9° | 111.0° |
| C | N | C4 | 113.0° | 111.0° |
| N | C | H2 | 109.5° | 109.4° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H4 | 109.5° | 109.5° |
| N | C1 | C3 | 113.0° | 109.4° |
| C1 | N | C4 | 111.4° | 110.9° |
| N | C1 | H5 | 107.0° | 109.5° |
| C1 | C3 | N1 | 113.8° | 109.4° |
| C3 | C1 | H5 | 106.6° | 109.5° |
| C1 | C3 | H26 | 108.4° | 109.5° |
| C1 | C3 | H27 | 108.3° | 109.5° |
| N2 | C8 | C7 | 120.6° | 120.0° |
| N2 | C8 | C16 | 119.0° | 120.0° |
| C8 | N2 | H56 | 118.9° | 120.0° |
| N | C4 | C5 | 111.8° | 109.6° |
| N | C4 | C6 | 112.3° | 109.3° |
| N | C4 | H35 | 107.4° | 109.5° |
| C3 | N1 | C6 | 110.7° | 110.9° |
| C3 | N1 | C7 | 112.4° | 111.0° |
| N1 | C3 | H26 | 108.4° | 109.5° |
| N1 | C3 | H27 | 108.4° | 109.5° |
| C5 | C4 | C6 | 111.2° | 109.5° |
| C5 | C4 | H35 | 106.9° | 109.5° |
| C4 | C5 | H49 | 109.5° | 109.5° |
| C4 | C5 | H50 | 109.4° | 109.5° |
| C4 | C5 | H51 | 109.5° | 109.4° |
| C4 | C6 | N1 | 112.7° | 109.4° |
| C6 | C4 | H35 | 106.9° | 109.5° |
| C4 | C6 | H54 | 108.6° | 109.5° |
| C4 | C6 | H55 | 108.6° | 109.5° |
| C6 | N1 | C7 | 118.6° | 111.0° |
| N1 | C6 | H54 | 108.7° | 109.5° |
| N1 | C6 | H55 | 108.7° | 109.5° |
| N1 | C7 | C8 | 119.0° | 120.0° |
| N1 | C7 | C51 | 121.9° | 120.0° |
| C7 | C8 | C16 | 120.3° | 119.9° |
| C8 | C7 | C51 | 118.9° | 120.0° |
| C8 | C16 | C17 | 120.9° | 119.9° |
| C8 | C16 | H9 | 119.6° | 120.1° |
| C27 | C25 | C26 | 109.0° | 109.5° |
| C27 | C25 | C28 | 108.2° | 109.5° |
| C27 | C25 | C24 | 109.7° | 109.4° |
| C25 | C27 | H20 | 109.5° | 109.4° |
| C25 | C27 | H21 | 109.4° | 109.5° |
| C25 | C27 | H22 | 109.5° | 109.5° |
| C7 | C51 | C50 | 120.0° | 120.1° |
| C7 | C51 | H53 | 120.0° | 119.9° |
| C16 | C17 | C50 | 118.0° | 119.9° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C17 | C16 | H9 | 119.6° | 120.1° |
| O6 | C21 | N4 | 122.0° | 120.0° |
| O6 | C21 | C20 | 120.8° | 120.0° |
| O5 | C23 | C22 | 121.2° | 120.0° |
| O5 | C23 | N5 | 123.3° | 120.0° |
| C26 | C25 | C28 | 108.9° | 109.5° |
| C26 | C25 | C24 | 109.3° | 109.4° |
| C25 | C26 | H17 | 109.5° | 109.5° |
| C25 | C26 | H18 | 109.5° | 109.5° |
| C25 | C26 | H19 | 109.5° | 109.4° |
| C23 | C22 | N4 | 114.6° | 109.4° |
| C22 | C23 | N5 | 115.5° | 120.0° |
| C23 | C22 | H14 | 108.2° | 109.4° |
| C23 | C22 | H15 | 108.2° | 109.5° |
| C22 | N4 | C21 | 121.3° | 120.0° |
| N4 | C22 | H14 | 108.2° | 109.5° |
| N4 | C22 | H15 | 108.2° | 109.5° |
| C22 | N4 | H57 | 119.3° | 120.0° |
| C28 | C25 | C24 | 111.8° | 109.5° |
| C25 | C28 | H23 | 109.5° | 109.5° |
| C25 | C28 | H24 | 109.5° | 109.4° |
| C25 | C28 | H25 | 109.4° | 109.5° |
| C25 | C24 | N5 | 110.7° | 109.5° |
| C25 | C24 | C29 | 114.2° | 109.4° |
| C25 | C24 | H16 | 108.1° | 109.5° |
| N4 | C21 | C20 | 117.2° | 120.0° |
| C21 | N4 | H57 | 119.3° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.1° |
| C21 | C20 | C47 | 120.7° | 120.1° |
| C51 | C50 | C17 | 121.8° | 120.1° |
| C51 | C50 | H52 | 119.1° | 120.0° |
| C50 | C51 | H53 | 120.0° | 120.0° |
| C50 | C17 | C18 | 121.7° | 120.0° |
| C17 | C50 | H52 | 119.1° | 119.9° |
| C17 | C18 | C19 | 118.9° | 120.1° |
| C17 | C18 | C49 | 124.2° | 120.0° |
| C20 | C19 | C18 | 120.9° | 119.8° |
| C19 | C20 | C47 | 119.6° | 119.9° |
| C20 | C19 | H10 | 119.5° | 120.1° |
| C19 | C18 | C49 | 116.8° | 119.8° |
| C18 | C19 | H10 | 119.5° | 120.1° |
| C23 | N5 | C24 | 123.2° | 120.0° |
| C23 | N5 | H58 | 118.4° | 120.0° |
| N5 | C24 | C29 | 105.9° | 109.5° |
| N5 | C24 | H16 | 109.5° | 109.5° |
| C24 | N5 | H58 | 118.4° | 120.0° |
| C20 | C47 | C48 | 120.5° | 120.2° |
| C20 | C47 | H47 | 119.8° | 119.9° |
| C18 | C49 | C48 | 123.6° | 120.1° |
| C18 | C49 | F3 | 118.8° | 119.9° |
| C24 | C29 | O4 | 119.1° | 120.0° |
| C24 | C29 | N6 | 119.2° | 120.0° |
| C29 | C24 | H16 | 108.4° | 109.5° |
| C47 | C48 | C49 | 118.5° | 120.2° |
| C48 | C47 | H47 | 119.7° | 119.9° |
| C47 | C48 | H48 | 120.7° | 119.9° |
| C48 | C49 | F3 | 117.6° | 120.0° |
| C49 | C48 | H48 | 120.8° | 119.9° |
| O4 | C29 | N6 | 121.7° | 120.0° |
| C29 | N6 | C46 | 128.5° | 125.6° |
| C29 | N6 | C30 | 119.2° | 125.7° |
| N6 | C46 | C45 | 102.8° | 104.8° |
| C46 | N6 | C30 | 112.2° | 108.7° |
| N6 | C46 | H45 | 111.1° | 110.4° |
| N6 | C46 | H46 | 111.1° | 110.4° |
| C46 | C45 | O3 | 109.9° | 111.0° |
| C46 | C45 | C44 | 103.3° | 101.6° |
| C46 | C45 | H44 | 110.6° | 111.1° |
| C45 | C46 | H45 | 111.1° | 110.4° |
| C45 | C46 | H46 | 111.1° | 110.4° |
| N6 | C30 | C31 | 112.9° | 109.9° |
| N6 | C30 | C44 | 103.4° | 107.3° |
| N6 | C30 | H28 | 110.6° | 110.0° |
| O2 | C31 | C30 | 120.6° | 120.0° |
| O2 | C31 | N7 | 123.4° | 120.1° |
| O3 | C45 | C44 | 109.9° | 111.0° |
| O3 | C45 | H44 | 112.1° | 110.9° |
| C45 | O3 | H60 | 109.5° | 114.0° |
| C45 | C44 | C30 | 103.6° | 102.9° |
| C45 | C44 | H42 | 110.9° | 110.7° |
| C45 | C44 | H43 | 110.9° | 110.9° |
| C44 | C45 | H44 | 110.7° | 111.0° |
| C31 | C30 | C44 | 110.4° | 109.9° |
| C30 | C31 | N7 | 116.0° | 120.0° |
| C31 | C30 | H28 | 109.8° | 109.9° |
| C44 | C30 | H28 | 109.6° | 109.9° |
| C30 | C44 | H42 | 110.9° | 110.8° |
| C30 | C44 | H43 | 110.9° | 110.7° |
| C31 | N7 | C32 | 122.6° | 120.0° |
| C31 | N7 | H59 | 118.7° | 120.1° |
| N7 | C32 | C33 | 109.8° | 109.5° |
| N7 | C32 | C34 | 110.9° | 109.5° |
| N7 | C32 | H29 | 108.6° | 109.4° |
| C32 | N7 | H59 | 118.7° | 120.0° |
| C33 | C32 | C34 | 111.6° | 109.5° |
| C33 | C32 | H29 | 107.8° | 109.5° |
| C32 | C33 | H30 | 109.5° | 109.5° |
| C32 | C33 | H31 | 109.5° | 109.5° |
| C32 | C33 | H32 | 109.4° | 109.5° |
| C32 | C34 | C43 | 120.4° | 119.9° |
| C32 | C34 | C35 | 121.4° | 119.8° |
| C34 | C32 | H29 | 108.0° | 109.5° |
| C43 | C34 | C35 | 118.2° | 120.3° |
| C34 | C43 | C42 | 121.2° | 120.2° |
| C34 | C43 | H41 | 119.4° | 119.9° |
| C34 | C35 | C36 | 121.0° | 120.1° |
| C34 | C35 | H33 | 119.5° | 119.9° |
| C43 | C42 | C37 | 120.7° | 119.8° |
| C43 | C42 | H40 | 119.7° | 120.1° |
| C42 | C43 | H41 | 119.4° | 119.9° |
| C35 | C36 | C37 | 120.7° | 119.9° |
| C36 | C35 | H33 | 119.5° | 120.0° |
| C35 | C36 | H34 | 119.7° | 120.0° |
| C42 | C37 | C36 | 118.3° | 119.7° |
| C42 | C37 | C38 | 120.7° | 120.1° |
| C37 | C42 | H40 | 119.6° | 120.1° |
| C36 | C37 | C38 | 120.9° | 120.1° |
| C37 | C36 | H34 | 119.7° | 120.1° |
| C37 | C38 | S | 119.4° | 126.1° |
| C37 | C38 | C39 | 131.0° | 126.1° |
| S | C38 | C39 | 109.6° | 107.8° |
| C38 | S | C41 | 88.6° | 90.3° |
| C38 | C39 | C40 | 126.8° | 122.8° |
| C38 | C39 | N8 | 115.0° | 114.2° |
| S | C41 | N8 | 116.1° | 110.4° |
| S | C41 | H39 | 121.9° | 124.8° |
| C40 | C39 | N8 | 118.2° | 122.9° |
| C39 | C40 | H36 | 109.5° | 109.4° |
| C39 | C40 | H37 | 109.5° | 109.5° |
| C39 | C40 | H38 | 109.5° | 109.5° |
| C39 | N8 | C41 | 110.7° | 117.3° |
| N8 | C41 | H39 | 122.0° | 124.8° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H11 | C2 | H13 | 109.4° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.4° | 109.5° |
| H17 | C26 | H19 | 109.5° | 109.5° |
| H18 | C26 | H19 | 109.5° | 109.4° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.4° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H23 | C28 | H24 | 109.5° | 109.4° |
| H23 | C28 | H25 | 109.5° | 109.4° |
| H24 | C28 | H25 | 109.5° | 109.6° |
| H26 | C3 | H27 | 109.5° | 109.5° |
| H30 | C33 | H31 | 109.4° | 109.4° |
| H30 | C33 | H32 | 109.5° | 109.5° |
| H31 | C33 | H32 | 109.5° | 109.5° |
| H36 | C40 | H37 | 109.5° | 109.4° |
| H36 | C40 | H38 | 109.5° | 109.5° |
| H37 | C40 | H38 | 109.4° | 109.5° |
| H42 | C44 | H43 | 109.5° | 110.7° |
| H45 | C46 | H46 | 109.5° | 110.4° |
| H49 | C5 | H50 | 109.5° | 109.5° |
| H49 | C5 | H51 | 109.5° | 109.4° |
| H50 | C5 | H51 | 109.5° | 109.5° |
| H54 | C6 | H55 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C12 | C13 | N3 | 176.3° | 179.7° |
| O | C12 | C13 | C14 | 175.5° | 180.0° |
| O | C12 | N3 | C11 | 175.6° | 179.9° |
| O | C12 | C13 | H8 | 4.5° | 0.1° |
| O | C12 | N3 | H1 | 4.4° | 0.2° |
| F | C15 | C14 | C13 | 13.8° | 117.9° |
| F | C15 | C14 | F1 | 121.1° | 120.0° |
| F | C15 | C14 | F2 | 119.1° | 120.0° |
| F | C15 | F1 | F2 | 112.4° | 120.0° |
| F | C15 | C14 | C10 | 167.2° | 62.1° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 178.8° | 180.0° |
| C12 | C13 | C14 | C10 | 0.2° | 0.1° |
| C13 | C12 | N3 | C11 | 0.9° | 0.2° |
| C13 | C12 | N3 | H1 | 179.0° | 179.9° |
| N3 | C12 | C13 | C14 | 0.8° | 0.3° |
| C12 | N3 | C11 | H1 | 180.0° | 179.9° |
| C12 | N3 | C11 | C10 | 0.1° | 0.1° |
| C12 | N3 | C11 | H7 | 179.8° | 180.0° |
| N3 | C12 | C13 | H8 | 179.3° | 179.8° |
| C13 | C14 | C15 | C10 | 178.9° | 180.0° |
| C13 | C14 | C15 | F1 | 107.3° | 2.1° |
| C13 | C14 | C15 | F2 | 133.0° | 122.1° |
| C13 | C14 | C10 | C11 | 1.0° | 0.2° |
| C13 | C14 | C10 | C9 | 175.7° | 180.0° |
| C14 | C15 | F1 | F2 | 123.4° | 120.0° |
| C15 | C14 | C10 | C11 | 178.0° | 179.7° |
| C15 | C14 | C10 | C9 | 3.2° | 0.0° |
| C15 | C14 | C13 | H8 | 1.2° | 0.1° |
| F1 | C15 | C14 | C10 | 71.7° | 177.8° |
| F2 | C15 | C14 | C10 | 48.1° | 57.8° |
| C14 | C10 | C11 | N3 | 0.8° | 0.3° |
| C14 | C10 | C11 | C9 | 175.3° | 179.8° |
| C14 | C10 | C9 | O1 | 46.4° | 6.0° |
| C14 | C10 | C9 | N2 | 136.4° | 173.9° |
| C14 | C10 | C11 | H7 | 179.2° | 179.8° |
| C10 | C14 | C13 | H8 | 179.8° | 180.0° |
| N3 | C11 | C10 | H7 | 180.0° | 179.9° |
| N3 | C11 | C10 | C9 | 176.2° | 180.0° |
| C11 | C10 | C9 | O1 | 128.3° | 174.2° |
| C11 | C10 | C9 | N2 | 48.8° | 5.8° |
| C10 | C11 | N3 | H1 | 179.8° | 179.8° |
| C10 | C9 | O1 | N2 | 176.9° | 180.0° |
| C10 | C9 | N2 | C8 | 160.2° | 174.5° |
| C9 | C10 | C11 | H7 | 3.9° | 0.0° |
| C10 | C9 | N2 | H56 | 19.8° | 5.6° |
| C2 | C1 | N | C | 55.6° | 56.8° |
| C2 | C1 | N | C3 | 126.4° | 119.9° |
| C2 | C1 | N | H5 | 116.5° | 120.1° |
| C2 | C1 | C3 | H5 | 115.7° | 120.1° |
| C2 | C1 | N | C4 | 176.1° | 179.3° |
| C2 | C1 | C3 | N1 | 177.9° | 178.3° |
| C1 | C2 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | H11 | H13 | 120.0° | 120.0° |
| C1 | C2 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | C3 | H26 | 57.3° | 58.4° |
| C2 | C1 | C3 | H27 | 61.4° | 61.7° |
| O1 | C9 | N2 | C8 | 16.9° | 5.5° |
| O1 | C9 | N2 | H56 | 163.1° | 174.5° |
| C9 | N2 | C8 | H56 | 180.0° | 180.0° |
| C9 | N2 | C8 | C7 | 121.6° | 157.5° |
| C9 | N2 | C8 | C16 | 58.8° | 21.9° |
| C | N | C1 | C4 | 128.4° | 123.9° |
| C | N | C1 | C3 | 178.0° | 176.8° |
| C | N | C4 | C5 | 54.3° | 56.9° |
| C | N | C4 | C6 | 179.9° | 176.8° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| C | N | C1 | H5 | 61.0° | 63.2° |
| C | N | C4 | H35 | 62.7° | 63.2° |
| N | C1 | C3 | H5 | 117.3° | 120.0° |
| N | C1 | C3 | N1 | 50.9° | 58.4° |
| C1 | N | C4 | C5 | 177.5° | 179.3° |
| C1 | N | C4 | C6 | 51.6° | 59.3° |
| C1 | N | C | H2 | 180.0° | 63.8° |
| C1 | N | C | H3 | 60.0° | 56.2° |
| C1 | N | C | H4 | 60.0° | 176.2° |
| N | C1 | C2 | H11 | 180.0° | 60.0° |
| N | C1 | C2 | H12 | 60.0° | 180.0° |
| N | C1 | C2 | H13 | 60.0° | 60.0° |
| N | C1 | C3 | H26 | 69.8° | 61.5° |
| N | C1 | C3 | H27 | 171.5° | 178.3° |
| C1 | N | C4 | H35 | 65.6° | 60.6° |
| C3 | C1 | N | C4 | 49.6° | 59.4° |
| C1 | C3 | N1 | H26 | 120.6° | 119.9° |
| C1 | C3 | N1 | H27 | 120.6° | 120.0° |
| C1 | C3 | N1 | C6 | 52.2° | 59.3° |
| C1 | C3 | N1 | C7 | 172.7° | 176.8° |
| C3 | C1 | C2 | H11 | 52.5° | 179.9° |
| C3 | C1 | C2 | H12 | 67.5° | 60.1° |
| C3 | C1 | C2 | H13 | 172.5° | 59.9° |
| C1 | C3 | H26 | H27 | 118.0° | 120.1° |
| N2 | C8 | C7 | N1 | 6.7° | 0.3° |
| N2 | C8 | C7 | C16 | 179.6° | 179.4° |
| N2 | C8 | C7 | C51 | 177.3° | 180.0° |
| N2 | C8 | C16 | C17 | 178.7° | 180.0° |
| N2 | C8 | C16 | H9 | 1.3° | 0.3° |
| N | C4 | C5 | C6 | 126.4° | 119.9° |
| N | C4 | C5 | H35 | 117.3° | 120.1° |
| N | C4 | C6 | H35 | 117.5° | 120.0° |
| N | C4 | C6 | N1 | 54.9° | 58.4° |
| C4 | N | C | H2 | 52.5° | 60.0° |
| C4 | N | C | H3 | 67.5° | 180.0° |
| C4 | N | C | H4 | 172.5° | 60.0° |
| C4 | N | C1 | H5 | 67.4° | 60.7° |
| N | C4 | C5 | H49 | 180.0° | 59.9° |
| N | C4 | C5 | H50 | 60.0° | 180.0° |
| N | C4 | C5 | H51 | 60.0° | 60.0° |
| N | C4 | C6 | H54 | 175.4° | 178.4° |
| N | C4 | C6 | H55 | 65.6° | 61.7° |
| C3 | N1 | C6 | C4 | 54.0° | 59.3° |
| C3 | N1 | C6 | C7 | 132.0° | 123.9° |
| C3 | N1 | C7 | C8 | 69.5° | 120.3° |
| C3 | N1 | C7 | C51 | 106.4° | 60.0° |
| N1 | C3 | C1 | H5 | 66.4° | 61.6° |
| N1 | C3 | H26 | H27 | 118.1° | 120.0° |
| C3 | N1 | C6 | H54 | 174.5° | 179.3° |
| C3 | N1 | C6 | H55 | 66.5° | 60.7° |
| C5 | C4 | C6 | H35 | 116.3° | 120.0° |
| C5 | C4 | C6 | N1 | 178.9° | 178.4° |
| C4 | C5 | H49 | H50 | 120.0° | 120.1° |
| C4 | C5 | H49 | H51 | 120.0° | 119.9° |
| C4 | C5 | H50 | H51 | 120.0° | 120.0° |
| C5 | C4 | C6 | H54 | 58.4° | 61.6° |
| C5 | C4 | C6 | H55 | 60.6° | 58.4° |
| C4 | C6 | N1 | H54 | 120.5° | 120.0° |
| C4 | C6 | N1 | H55 | 120.5° | 120.0° |
| C4 | C6 | N1 | C7 | 174.0° | 176.8° |
| C6 | C4 | C5 | H49 | 53.6° | 60.0° |
| C6 | C4 | C5 | H50 | 173.6° | 60.1° |
| C6 | C4 | C5 | H51 | 66.4° | 179.9° |
| C4 | C6 | H54 | H55 | 118.5° | 120.0° |
| C6 | N1 | C7 | C8 | 159.3° | 115.9° |
| C6 | N1 | C7 | C51 | 24.8° | 63.8° |
| C6 | N1 | C3 | H26 | 68.4° | 60.6° |
| C6 | N1 | C3 | H27 | 172.8° | 179.3° |
| N1 | C6 | C4 | H35 | 62.6° | 61.6° |
| N1 | C6 | H54 | H55 | 118.5° | 120.1° |
| N1 | C7 | C8 | C51 | 176.0° | 179.7° |
| N1 | C7 | C8 | C16 | 173.7° | 179.7° |
| N1 | C7 | C51 | C50 | 173.9° | 180.0° |
| C7 | N1 | C3 | H26 | 66.6° | 63.3° |
| C7 | N1 | C3 | H27 | 52.1° | 56.8° |
| N1 | C7 | C51 | H53 | 6.0° | 0.1° |
| C7 | N1 | C6 | H54 | 53.6° | 56.8° |
| C7 | N1 | C6 | H55 | 65.5° | 63.2° |
| C7 | C8 | C16 | C17 | 0.9° | 0.6° |
| C8 | C7 | C51 | C50 | 2.0° | 0.3° |
| C7 | C8 | C16 | H9 | 179.1° | 179.8° |
| C8 | C7 | C51 | H53 | 178.0° | 179.8° |
| C7 | C8 | N2 | H56 | 58.4° | 22.4° |
| C16 | C8 | C7 | C51 | 2.3° | 0.6° |
| C8 | C16 | C17 | H9 | 180.0° | 179.7° |
| C8 | C16 | C17 | C50 | 0.8° | 0.3° |
| C8 | C16 | C17 | C18 | 178.8° | 179.6° |
| C16 | C8 | N2 | H56 | 121.2° | 158.1° |
| C27 | C25 | C26 | C28 | 117.8° | 120.0° |
| C27 | C25 | C26 | C24 | 119.9° | 120.0° |
| C27 | C25 | C28 | C24 | 120.9° | 120.0° |
| C27 | C25 | C24 | N5 | 69.4° | 55.3° |
| C27 | C25 | C24 | C29 | 171.2° | 64.8° |
| C27 | C25 | C24 | H16 | 50.5° | 175.2° |
| C27 | C25 | C26 | H17 | 180.0° | 180.0° |
| C27 | C25 | C26 | H18 | 60.0° | 59.9° |
| C27 | C25 | C26 | H19 | 60.0° | 60.0° |
| C25 | C27 | H20 | H21 | 120.0° | 120.0° |
| C25 | C27 | H20 | H22 | 120.0° | 120.0° |
| C25 | C27 | H21 | H22 | 120.0° | 120.0° |
| C27 | C25 | C28 | H23 | 180.0° | 175.3° |
| C27 | C25 | C28 | H24 | 60.0° | 55.3° |
| C27 | C25 | C28 | H25 | 60.0° | 64.8° |
| C7 | C51 | C50 | H53 | 180.0° | 179.9° |
| C7 | C51 | C50 | C17 | 0.2° | 0.0° |
| C7 | C51 | C50 | H52 | 179.8° | 180.0° |
| C16 | C17 | C50 | C51 | 1.2° | 0.0° |
| C16 | C17 | C50 | C18 | 179.7° | 179.9° |
| C16 | C17 | C18 | C19 | 27.2° | 130.3° |
| C16 | C17 | C18 | C49 | 150.3° | 50.0° |
| C16 | C17 | C50 | H52 | 178.8° | 180.0° |
| O6 | C21 | N4 | C22 | 3.8° | 0.0° |
| O6 | C21 | N4 | C20 | 179.0° | 180.0° |
| O6 | C21 | C20 | C19 | 31.8° | 0.0° |
| O6 | C21 | C20 | C47 | 144.0° | 180.0° |
| O6 | C21 | N4 | H57 | 176.2° | 180.0° |
| O5 | C23 | C22 | N5 | 179.9° | 180.0° |
| O5 | C23 | C22 | N4 | 162.6° | 0.0° |
| O5 | C23 | N5 | C24 | 0.6° | 0.0° |
| O5 | C23 | C22 | H14 | 76.7° | 119.9° |
| O5 | C23 | C22 | H15 | 41.8° | 120.0° |
| O5 | C23 | N5 | H58 | 179.4° | 179.9° |
| C26 | C25 | C28 | C24 | 120.8° | 120.0° |
| C26 | C25 | C24 | N5 | 50.0° | 64.7° |
| C26 | C25 | C24 | C29 | 69.4° | 175.3° |
| C26 | C25 | C24 | H16 | 170.0° | 55.2° |
| C25 | C26 | H17 | H18 | 120.0° | 120.1° |
| C25 | C26 | H17 | H19 | 120.0° | 119.9° |
| C25 | C26 | H18 | H19 | 120.0° | 119.9° |
| C26 | C25 | C27 | H20 | 180.0° | 60.0° |
| C26 | C25 | C27 | H21 | 60.0° | 60.0° |
| C26 | C25 | C27 | H22 | 60.0° | 180.0° |
| C26 | C25 | C28 | H23 | 61.7° | 55.2° |
| C26 | C25 | C28 | H24 | 178.3° | 64.7° |
| C26 | C25 | C28 | H25 | 58.3° | 175.2° |
| C23 | C22 | N4 | H14 | 120.8° | 119.9° |
| C23 | C22 | N4 | H15 | 120.8° | 120.0° |
| C23 | C22 | N4 | C21 | 107.2° | 180.0° |
| C22 | C23 | N5 | C24 | 179.3° | 180.0° |
| C23 | C22 | H14 | H15 | 117.7° | 120.0° |
| C23 | C22 | N4 | H57 | 72.9° | 0.0° |
| C22 | C23 | N5 | H58 | 0.7° | 0.0° |
| C22 | N4 | C21 | H57 | 180.0° | 180.0° |
| C22 | N4 | C21 | C20 | 175.2° | 180.0° |
| N4 | C22 | C23 | N5 | 17.3° | 180.0° |
| N4 | C22 | H14 | H15 | 117.7° | 120.0° |
| C28 | C25 | C24 | N5 | 170.6° | 175.2° |
| C28 | C25 | C24 | C29 | 51.2° | 55.2° |
| C28 | C25 | C24 | H16 | 69.4° | 64.8° |
| C28 | C25 | C26 | H17 | 62.2° | 60.0° |
| C28 | C25 | C26 | H18 | 57.8° | 180.0° |
| C28 | C25 | C26 | H19 | 177.8° | 60.0° |
| C28 | C25 | C27 | H20 | 61.7° | 60.1° |
| C28 | C25 | C27 | H21 | 178.2° | 180.0° |
| C28 | C25 | C27 | H22 | 58.2° | 60.0° |
| C25 | C28 | H23 | H24 | 120.0° | 119.9° |
| C25 | C28 | H23 | H25 | 120.0° | 120.0° |
| C25 | C28 | H24 | H25 | 120.0° | 120.0° |
| C25 | C24 | N5 | C23 | 112.9° | 85.0° |
| C25 | C24 | N5 | C29 | 124.3° | 120.0° |
| C25 | C24 | N5 | H16 | 119.1° | 120.0° |
| C25 | C24 | C29 | H16 | 120.5° | 120.0° |
| C25 | C24 | C29 | O4 | 78.7° | 80.7° |
| C25 | C24 | C29 | N6 | 101.4° | 99.4° |
| C24 | C25 | C26 | H17 | 60.1° | 60.0° |
| C24 | C25 | C26 | H18 | 179.9° | 60.0° |
| C24 | C25 | C26 | H19 | 59.9° | 180.0° |
| C24 | C25 | C27 | H20 | 60.4° | 180.0° |
| C24 | C25 | C27 | H21 | 59.6° | 60.0° |
| C24 | C25 | C27 | H22 | 179.6° | 60.0° |
| C24 | C25 | C28 | H23 | 59.1° | 64.8° |
| C24 | C25 | C28 | H24 | 60.9° | 175.3° |
| C24 | C25 | C28 | H25 | 179.1° | 55.2° |
| C25 | C24 | N5 | H58 | 67.1° | 95.0° |
| N4 | C21 | C20 | C19 | 147.2° | 180.0° |
| N4 | C21 | C20 | C47 | 36.9° | 0.0° |
| C21 | N4 | C22 | H14 | 13.6° | 60.1° |
| C21 | N4 | C22 | H15 | 132.1° | 60.0° |
| C21 | C20 | C19 | C47 | 175.9° | 179.9° |
| C21 | C20 | C19 | C18 | 173.6° | 180.0° |
| C21 | C20 | C47 | C48 | 174.2° | 180.0° |
| C21 | C20 | C19 | H10 | 6.4° | 0.0° |
| C21 | C20 | C47 | H47 | 5.8° | 0.1° |
| C20 | C21 | N4 | H57 | 4.8° | 0.0° |
| C51 | C50 | C17 | H52 | 180.0° | 180.0° |
| C51 | C50 | C17 | C18 | 178.5° | 179.9° |
| C50 | C17 | C18 | C19 | 152.4° | 49.7° |
| C50 | C17 | C18 | C49 | 30.0° | 130.1° |
| C50 | C17 | C16 | H9 | 179.2° | 179.9° |
| C17 | C50 | C51 | H53 | 179.8° | 179.9° |
| C17 | C18 | C19 | C20 | 176.5° | 180.0° |
| C17 | C18 | C19 | C49 | 177.7° | 179.7° |
| C17 | C18 | C49 | C48 | 178.1° | 179.7° |
| C17 | C18 | C49 | F3 | 0.2° | 0.0° |
| C18 | C17 | C16 | H9 | 1.2° | 0.0° |
| C17 | C18 | C19 | H10 | 3.6° | 0.0° |
| C18 | C17 | C50 | H52 | 1.6° | 0.1° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | C49 | 1.3° | 0.3° |
| C19 | C20 | C47 | C48 | 1.6° | 0.1° |
| C19 | C20 | C47 | H47 | 178.4° | 180.0° |
| C18 | C19 | C20 | C47 | 2.3° | 0.0° |
| C19 | C18 | C49 | C48 | 0.5° | 0.6° |
| C19 | C18 | C49 | F3 | 177.8° | 179.7° |
| C23 | N5 | C24 | H58 | 180.0° | 180.0° |
| C23 | N5 | C24 | C29 | 122.9° | 155.0° |
| N5 | C23 | C22 | H14 | 103.4° | 60.0° |
| N5 | C23 | C22 | H15 | 138.1° | 60.0° |
| C23 | N5 | C24 | H16 | 6.2° | 35.0° |
| N5 | C24 | C29 | H16 | 117.4° | 120.0° |
| N5 | C24 | C29 | O4 | 43.3° | 39.3° |
| N5 | C24 | C29 | N6 | 136.5° | 140.7° |
| C20 | C47 | C48 | H47 | 180.0° | 179.9° |
| C20 | C47 | C48 | C49 | 0.0° | 0.4° |
| C47 | C20 | C19 | H10 | 177.7° | 180.0° |
| C20 | C47 | C48 | H48 | 180.0° | 180.0° |
| C18 | C49 | C48 | C47 | 1.1° | 0.6° |
| C18 | C49 | C48 | F3 | 178.3° | 179.7° |
| C49 | C18 | C19 | H10 | 178.7° | 179.7° |
| C18 | C49 | C48 | H48 | 178.9° | 179.7° |
| C24 | C29 | O4 | N6 | 179.8° | 179.9° |
| C24 | C29 | N6 | C46 | 4.2° | 4.0° |
| C24 | C29 | N6 | C30 | 177.2° | 176.0° |
| C29 | C24 | N5 | H58 | 57.1° | 25.0° |
| C47 | C48 | C49 | H48 | 180.0° | 179.7° |
| C47 | C48 | C49 | F3 | 177.2° | 179.7° |
| C49 | C48 | C47 | H47 | 180.0° | 179.7° |
| F3 | C49 | C48 | H48 | 2.8° | 0.0° |
| O4 | C29 | N6 | C46 | 175.9° | 176.0° |
| O4 | C29 | N6 | C30 | 2.7° | 4.0° |
| O4 | C29 | C24 | H16 | 160.7° | 159.3° |
| C29 | N6 | C46 | C30 | 178.7° | 180.0° |
| C29 | N6 | C46 | C45 | 163.8° | 155.9° |
| C29 | N6 | C30 | C31 | 53.5° | 59.5° |
| C29 | N6 | C30 | C44 | 172.8° | 178.9° |
| N6 | C29 | C24 | H16 | 19.1° | 20.6° |
| C29 | N6 | C30 | H28 | 70.0° | 61.6° |
| C29 | N6 | C46 | H45 | 44.8° | 37.0° |
| C29 | N6 | C46 | H46 | 77.3° | 85.3° |
| N6 | C46 | C45 | H45 | 118.9° | 118.9° |
| N6 | C46 | C45 | H46 | 118.9° | 118.8° |
| N6 | C46 | C45 | O3 | 83.2° | 155.1° |
| N6 | C46 | C45 | C44 | 34.0° | 37.0° |
| C46 | N6 | C30 | C31 | 125.4° | 120.4° |
| C46 | N6 | C30 | C44 | 6.0° | 1.0° |
| C46 | N6 | C30 | H28 | 111.2° | 118.5° |
| N6 | C46 | C45 | H44 | 152.5° | 81.1° |
| N6 | C46 | H45 | H46 | 123.1° | 122.3° |
| C45 | C46 | N6 | C30 | 17.5° | 24.1° |
| C46 | C45 | O3 | C44 | 113.1° | 112.2° |
| C46 | C45 | O3 | H44 | 123.4° | 124.0° |
| C46 | C45 | C44 | H44 | 118.4° | 118.1° |
| C46 | C45 | C44 | C30 | 38.3° | 35.5° |
| C46 | C45 | C44 | H42 | 157.3° | 153.8° |
| C46 | C45 | C44 | H43 | 80.8° | 82.9° |
| C45 | C46 | H45 | H46 | 123.1° | 122.3° |
| C46 | C45 | O3 | H60 | 180.0° | 67.8° |
| N6 | C30 | C31 | O2 | 36.2° | 0.8° |
| N6 | C30 | C44 | C45 | 27.3° | 22.2° |
| N6 | C30 | C31 | C44 | 115.2° | 117.8° |
| N6 | C30 | C31 | H28 | 123.9° | 121.2° |
| N6 | C30 | C44 | H28 | 117.9° | 119.6° |
| N6 | C30 | C31 | N7 | 144.6° | 179.3° |
| N6 | C30 | C44 | H42 | 146.3° | 140.5° |
| N6 | C30 | C44 | H43 | 91.8° | 96.3° |
| C30 | N6 | C46 | H45 | 136.5° | 143.0° |
| C30 | N6 | C46 | H46 | 101.4° | 94.7° |
| O2 | C31 | C30 | N7 | 179.3° | 179.9° |
| O2 | C31 | C30 | C44 | 79.0° | 118.6° |
| O2 | C31 | N7 | C32 | 6.1° | 0.0° |
| O2 | C31 | C30 | H28 | 160.1° | 120.4° |
| O2 | C31 | N7 | H59 | 173.9° | 180.0° |
| O3 | C45 | C44 | H44 | 124.3° | 123.8° |
| O3 | C45 | C44 | C30 | 79.0° | 153.6° |
| O3 | C45 | C44 | H42 | 40.1° | 88.1° |
| O3 | C45 | C44 | H43 | 162.0° | 35.2° |
| O3 | C45 | C46 | H45 | 35.7° | 86.1° |
| O3 | C45 | C46 | H46 | 157.8° | 36.2° |
| C45 | C44 | C30 | C31 | 148.3° | 97.2° |
| C45 | C44 | C30 | H42 | 119.1° | 118.3° |
| C45 | C44 | C30 | H43 | 119.1° | 118.5° |
| C45 | C44 | C30 | H28 | 90.6° | 141.8° |
| C45 | C44 | H42 | H43 | 122.7° | 123.3° |
| C44 | C45 | C46 | H45 | 153.0° | 155.9° |
| C44 | C45 | C46 | H46 | 84.9° | 81.8° |
| C44 | C45 | O3 | H60 | 66.9° | 180.0° |
| C31 | C30 | C44 | H28 | 121.1° | 121.0° |
| C30 | C31 | N7 | C32 | 173.1° | 180.0° |
| C31 | C30 | C44 | H42 | 92.6° | 21.1° |
| C31 | C30 | C44 | H43 | 29.3° | 144.3° |
| C30 | C31 | N7 | H59 | 6.8° | 0.0° |
| C44 | C30 | C31 | N7 | 100.2° | 61.4° |
| C30 | C44 | H42 | H43 | 122.7° | 123.2° |
| C30 | C44 | C45 | H44 | 156.7° | 82.7° |
| C31 | N7 | C32 | H59 | 180.0° | 180.0° |
| C31 | N7 | C32 | C33 | 139.9° | 85.0° |
| C31 | N7 | C32 | C34 | 96.3° | 155.0° |
| N7 | C31 | C30 | H28 | 20.7° | 59.5° |
| C31 | N7 | C32 | H29 | 22.2° | 35.0° |
| N7 | C32 | C33 | C34 | 123.4° | 120.1° |
| N7 | C32 | C33 | H29 | 118.2° | 119.9° |
| N7 | C32 | C34 | H29 | 118.9° | 120.0° |
| N7 | C32 | C34 | C43 | 162.6° | 140.0° |
| N7 | C32 | C34 | C35 | 19.6° | 39.8° |
| N7 | C32 | C33 | H30 | 180.0° | 60.1° |
| N7 | C32 | C33 | H31 | 60.0° | 180.0° |
| N7 | C32 | C33 | H32 | 60.0° | 60.0° |
| C33 | C32 | C34 | H29 | 118.3° | 120.0° |
| C33 | C32 | C34 | C43 | 74.7° | 100.0° |
| C33 | C32 | C34 | C35 | 103.2° | 80.3° |
| C32 | C33 | H30 | H31 | 120.0° | 120.0° |
| C32 | C33 | H30 | H32 | 120.0° | 120.1° |
| C32 | C33 | H31 | H32 | 120.0° | 120.1° |
| C33 | C32 | N7 | H59 | 40.1° | 95.0° |
| C32 | C34 | C43 | C35 | 177.9° | 179.8° |
| C32 | C34 | C43 | C42 | 177.3° | 179.8° |
| C32 | C34 | C35 | C36 | 177.2° | 180.0° |
| C34 | C32 | C33 | H30 | 56.6° | 60.0° |
| C34 | C32 | C33 | H31 | 176.6° | 59.9° |
| C34 | C32 | C33 | H32 | 63.4° | 180.0° |
| C32 | C34 | C35 | H33 | 2.8° | 0.0° |
| C32 | C34 | C43 | H41 | 2.7° | 0.0° |
| C34 | C32 | N7 | H59 | 83.6° | 25.0° |
| C34 | C43 | C42 | H41 | 180.0° | 179.8° |
| C43 | C34 | C35 | C36 | 0.8° | 0.2° |
| C34 | C43 | C42 | C37 | 0.0° | 0.4° |
| C43 | C34 | C32 | H29 | 43.6° | 20.0° |
| C43 | C34 | C35 | H33 | 179.3° | 179.8° |
| C34 | C43 | C42 | H40 | 180.0° | 179.7° |
| C35 | C34 | C43 | C42 | 0.6° | 0.4° |
| C34 | C35 | C36 | H33 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.2° | 0.0° |
| C35 | C34 | C32 | H29 | 138.5° | 159.7° |
| C34 | C35 | C36 | H34 | 179.8° | 179.9° |
| C35 | C34 | C43 | H41 | 179.4° | 179.7° |
| C43 | C42 | C37 | H40 | 180.0° | 179.8° |
| C43 | C42 | C37 | C36 | 0.5° | 0.2° |
| C43 | C42 | C37 | C38 | 179.6° | 179.8° |
| C35 | C36 | C37 | C42 | 0.4° | 0.0° |
| C35 | C36 | C37 | H34 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 179.7° | 180.0° |
| C42 | C37 | C36 | C38 | 179.9° | 180.0° |
| C42 | C37 | C38 | S | 137.1° | 132.3° |
| C42 | C37 | C38 | C39 | 42.8° | 47.3° |
| C42 | C37 | C36 | H34 | 179.6° | 179.9° |
| C37 | C42 | C43 | H41 | 180.0° | 179.7° |
| C36 | C37 | C38 | S | 42.8° | 47.7° |
| C36 | C37 | C38 | C39 | 137.3° | 132.6° |
| C37 | C36 | C35 | H33 | 179.8° | 180.0° |
| C36 | C37 | C42 | H40 | 179.5° | 180.0° |
| C37 | C38 | S | C39 | 179.9° | 179.7° |
| C37 | C38 | S | C41 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.0° | 0.1° |
| C37 | C38 | C39 | N8 | 180.0° | 180.0° |
| C38 | C37 | C36 | H34 | 0.3° | 0.1° |
| C38 | C37 | C42 | H40 | 0.4° | 0.1° |
| S | C38 | C39 | C40 | 179.9° | 179.7° |
| S | C38 | C39 | N8 | 0.1° | 0.3° |
| C38 | S | C41 | N8 | 0.0° | 0.4° |
| C38 | S | C41 | H39 | 179.9° | 179.9° |
| C39 | C38 | S | C41 | 0.1° | 0.4° |
| C38 | C39 | C40 | N8 | 180.0° | 180.0° |
| C38 | C39 | N8 | C41 | 0.1° | 0.0° |
| C38 | C39 | C40 | H36 | 180.0° | 94.1° |
| C38 | C39 | C40 | H37 | 60.0° | 146.0° |
| C38 | C39 | C40 | H38 | 60.0° | 25.9° |
| S | C41 | N8 | C39 | 0.0° | 0.3° |
| S | C41 | N8 | H39 | 180.0° | 179.7° |
| C40 | C39 | N8 | C41 | 179.9° | 180.0° |
| C39 | C40 | H36 | H37 | 120.0° | 119.9° |
| C39 | C40 | H36 | H38 | 120.0° | 120.0° |
| C39 | C40 | H37 | H38 | 120.0° | 120.0° |
| N8 | C39 | C40 | H36 | 0.0° | 85.9° |
| N8 | C39 | C40 | H37 | 120.0° | 34.0° |
| N8 | C39 | C40 | H38 | 120.0° | 154.0° |
| C39 | N8 | C41 | H39 | 180.0° | 180.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H5 | C1 | C2 | H11 | 63.2° | 60.0° |
| H5 | C1 | C2 | H12 | 176.8° | 60.0° |
| H5 | C1 | C2 | H13 | 56.8° | 180.0° |
| H5 | C1 | C3 | H26 | 173.0° | 178.5° |
| H5 | C1 | C3 | H27 | 54.2° | 58.4° |
| H7 | C11 | N3 | H1 | 0.2° | 0.1° |
| H11 | C2 | H12 | H13 | 120.0° | 120.0° |
| H14 | C22 | N4 | H57 | 166.4° | 120.0° |
| H15 | C22 | N4 | H57 | 47.9° | 120.0° |
| H16 | C24 | N5 | H58 | 173.8° | 145.0° |
| H17 | C26 | H18 | H19 | 120.0° | 120.0° |
| H20 | C27 | H21 | H22 | 120.0° | 120.1° |
| H23 | C28 | H24 | H25 | 120.0° | 120.0° |
| H28 | C30 | C44 | H42 | 28.5° | 99.9° |
| H28 | C30 | C44 | H43 | 150.3° | 23.3° |
| H29 | C32 | C33 | H30 | 61.8° | 180.0° |
| H29 | C32 | C33 | H31 | 58.2° | 60.1° |
| H29 | C32 | C33 | H32 | 178.2° | 60.0° |
| H29 | C32 | N7 | H59 | 157.8° | 145.0° |
| H30 | C33 | H31 | H32 | 120.0° | 120.0° |
| H33 | C35 | C36 | H34 | 0.2° | 0.1° |
| H35 | C4 | C5 | H49 | 62.7° | 180.0° |
| H35 | C4 | C5 | H50 | 57.3° | 59.9° |
| H35 | C4 | C5 | H51 | 177.3° | 60.1° |
| H35 | C4 | C6 | H54 | 57.9° | 58.4° |
| H35 | C4 | C6 | H55 | 176.9° | 178.4° |
| H36 | C40 | H37 | H38 | 120.0° | 120.0° |
| H40 | C42 | C43 | H41 | 0.0° | 0.1° |
| H42 | C44 | C45 | H44 | 84.2° | 35.7° |
| H43 | C44 | C45 | H44 | 37.7° | 158.9° |
| H44 | C45 | C46 | H45 | 88.6° | 37.8° |
| H44 | C45 | C46 | H46 | 33.6° | 160.1° |
| H44 | C45 | O3 | H60 | 56.6° | 56.2° |
| H47 | C47 | C48 | H48 | 0.0° | 0.1° |
| H49 | C5 | H50 | H51 | 120.0° | 120.0° |
| H52 | C50 | C51 | H53 | 0.2° | 0.1° |
