D6T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C38 | C39 | doub | 1.36Å | 1.39Å | Aromatic |
| C38 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C37 | C36 | doub | 1.36Å | 1.39Å | Aromatic |
| C46 | O7 | sing | 1.43Å | 1.41Å | |
| O7 | C45 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | doub | 1.41Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.42Å | 1.39Å | Aromatic |
| C36 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C45 | C44 | sing | 1.53Å | 1.55Å | |
| C12 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C44 | O6 | sing | 1.43Å | 1.42Å | |
| C15 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.55Å | |
| O6 | C43 | sing | 1.43Å | 1.42Å | |
| C43 | C42 | sing | 1.53Å | 1.56Å | |
| C10 | O2 | doub | 1.21Å | 1.18Å | |
| C10 | N1 | sing | 1.35Å | 1.47Å | |
| N1 | C3 | sing | 1.39Å | 1.48Å | |
| C42 | O5 | sing | 1.43Å | 1.43Å | |
| O1 | C7 | doub | 1.21Å | 1.19Å | |
| O5 | C41 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | doub | 1.39Å | 1.54Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.33Å | Aromatic |
| C7 | C2 | sing | 1.46Å | 1.54Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.39Å | 1.33Å | Aromatic |
| C41 | C40 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | doub | 1.40Å | 1.54Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C40 | O4 | sing | 1.43Å | 1.43Å | |
| O4 | C32 | sing | 1.36Å | 1.43Å | |
| C5 | C16 | sing | 1.48Å | 1.56Å | |
| C5 | C6 | doub | 1.40Å | 1.54Å | Aromatic |
| N5 | C16 | sing | 1.34Å | 1.38Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.40Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.32Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.24Å | Aromatic |
| C35 | O3 | sing | 1.43Å | 1.41Å | |
| O3 | C33 | sing | 1.36Å | 1.42Å | |
| C17 | N3 | sing | 1.35Å | 1.41Å | Aromatic |
| C31 | C27 | sing | 1.39Å | 1.62Å | Aromatic |
| N3 | C18 | sing | 1.40Å | 1.49Å | |
| C33 | C34 | doub | 1.38Å | 1.32Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.54Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.33Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.50Å | |
| C27 | C28 | doub | 1.38Å | 1.45Å | Aromatic |
| C34 | C28 | sing | 1.39Å | 1.61Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.54Å | Aromatic |
| C26 | N6 | sing | 1.47Å | 1.43Å | |
| C28 | C29 | sing | 1.51Å | 1.57Å | |
| C19 | C20 | doub | 1.38Å | 1.55Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.33Å | Aromatic |
| C21 | C24 | sing | 1.51Å | 1.56Å | |
| N6 | C25 | sing | 1.47Å | 1.47Å | |
| N6 | C30 | sing | 1.47Å | 1.47Å | |
| C25 | C24 | sing | 1.53Å | 1.55Å | |
| C29 | C30 | sing | 1.53Å | 1.60Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C34 | H18 | sing | 1.08Å | 1.08Å | |
| C35 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.09Å | 1.10Å | |
| C35 | H21 | sing | 1.09Å | 1.10Å | |
| C36 | H22 | sing | 1.08Å | 1.08Å | |
| C37 | H23 | sing | 1.08Å | 1.08Å | |
| C38 | H24 | sing | 1.08Å | 1.08Å | |
| C39 | H25 | sing | 1.08Å | 1.08Å | |
| C40 | H26 | sing | 1.09Å | 1.10Å | |
| C40 | H27 | sing | 1.09Å | 1.10Å | |
| C41 | H28 | sing | 1.09Å | 1.10Å | |
| C41 | H29 | sing | 1.09Å | 1.10Å | |
| C42 | H30 | sing | 1.09Å | 1.10Å | |
| C42 | H31 | sing | 1.09Å | 1.10Å | |
| C43 | H32 | sing | 1.09Å | 1.10Å | |
| C43 | H33 | sing | 1.09Å | 1.10Å | |
| C44 | H34 | sing | 1.09Å | 1.10Å | |
| C44 | H35 | sing | 1.09Å | 1.10Å | |
| C45 | H36 | sing | 1.09Å | 1.10Å | |
| C45 | H37 | sing | 1.09Å | 1.10Å | |
| C46 | H38 | sing | 1.09Å | 1.10Å | |
| C46 | H39 | sing | 1.09Å | 1.10Å | |
| C46 | H40 | sing | 1.09Å | 1.10Å | |
| C6 | H41 | sing | 1.08Å | 1.08Å | |
| C8 | H42 | sing | 1.09Å | 1.10Å | |
| C8 | H43 | sing | 1.09Å | 1.10Å | |
| C9 | H44 | sing | 1.09Å | 1.10Å | |
| C9 | H45 | sing | 1.09Å | 1.10Å | |
| C9 | H46 | sing | 1.09Å | 1.10Å | |
| N1 | H47 | sing | 0.97Å | 1.00Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | C38 | C37 | 120.1° | 121.0° |
| C38 | C39 | C13 | 119.9° | 119.6° |
| C39 | C38 | H24 | 120.0° | 119.5° |
| C38 | C39 | H25 | 120.0° | 120.2° |
| C38 | C37 | C36 | 120.1° | 121.1° |
| C38 | C37 | H23 | 119.9° | 119.5° |
| C37 | C38 | H24 | 120.0° | 119.5° |
| C39 | C13 | C14 | 120.4° | 121.3° |
| C39 | C13 | C12 | 120.0° | 119.6° |
| C13 | C39 | H25 | 120.1° | 120.2° |
| C37 | C36 | C12 | 119.9° | 119.7° |
| C37 | C36 | H22 | 120.0° | 120.2° |
| C36 | C37 | H23 | 120.0° | 119.4° |
| C46 | O7 | C45 | 113.9° | 114.0° |
| O7 | C46 | H38 | 109.5° | 109.5° |
| O7 | C46 | H39 | 109.5° | 109.4° |
| O7 | C46 | H40 | 109.4° | 109.5° |
| O7 | C45 | C44 | 109.5° | 109.5° |
| O7 | C45 | H36 | 109.5° | 109.4° |
| O7 | C45 | H37 | 109.4° | 109.5° |
| C14 | C13 | C12 | 119.6° | 119.2° |
| C13 | C14 | C15 | 119.7° | 118.2° |
| C13 | C14 | H3 | 120.2° | 120.8° |
| C13 | C12 | C36 | 120.0° | 119.0° |
| C13 | C12 | N2 | 119.8° | 119.9° |
| C36 | C12 | N2 | 120.2° | 121.0° |
| C12 | C36 | H22 | 120.0° | 120.1° |
| C14 | C15 | C11 | 119.1° | 119.8° |
| C15 | C14 | H3 | 120.2° | 120.9° |
| C14 | C15 | H4 | 120.4° | 120.1° |
| C45 | C44 | O6 | 109.5° | 109.5° |
| C45 | C44 | H34 | 109.5° | 109.5° |
| C45 | C44 | H35 | 109.5° | 109.5° |
| C44 | C45 | H36 | 109.5° | 109.5° |
| C44 | C45 | H37 | 109.5° | 109.5° |
| C12 | N2 | C11 | 121.5° | 121.3° |
| C44 | O6 | C43 | 113.9° | 114.0° |
| O6 | C44 | H34 | 109.4° | 109.4° |
| O6 | C44 | H35 | 109.5° | 109.4° |
| C15 | C11 | N2 | 120.3° | 121.6° |
| C15 | C11 | C10 | 119.9° | 119.2° |
| C11 | C15 | H4 | 120.4° | 120.2° |
| N2 | C11 | C10 | 119.8° | 119.2° |
| C11 | C10 | O2 | 120.0° | 120.0° |
| C11 | C10 | N1 | 120.0° | 120.0° |
| O6 | C43 | C42 | 109.5° | 109.5° |
| O6 | C43 | H32 | 109.5° | 109.5° |
| O6 | C43 | H33 | 109.5° | 109.5° |
| C43 | C42 | O5 | 109.5° | 109.5° |
| C43 | C42 | H30 | 109.5° | 109.5° |
| C43 | C42 | H31 | 109.4° | 109.5° |
| C42 | C43 | H32 | 109.5° | 109.5° |
| C42 | C43 | H33 | 109.5° | 109.5° |
| O2 | C10 | N1 | 120.0° | 120.0° |
| C10 | N1 | C3 | 120.1° | 120.0° |
| C10 | N1 | H47 | 120.0° | 120.0° |
| N1 | C3 | C4 | 120.0° | 120.1° |
| N1 | C3 | C2 | 120.0° | 120.2° |
| C3 | N1 | H47 | 120.0° | 120.0° |
| C42 | O5 | C41 | 113.9° | 114.0° |
| O5 | C42 | H30 | 109.5° | 109.5° |
| O5 | C42 | H31 | 109.5° | 109.5° |
| O1 | C7 | C2 | 120.0° | 120.0° |
| O1 | C7 | C8 | 120.0° | 120.0° |
| O5 | C41 | C40 | 109.6° | 109.5° |
| O5 | C41 | H28 | 109.5° | 109.5° |
| O5 | C41 | H29 | 109.5° | 109.4° |
| C4 | C3 | C2 | 119.9° | 119.7° |
| C3 | C4 | C5 | 120.0° | 119.8° |
| C3 | C4 | H2 | 120.0° | 120.1° |
| C3 | C2 | C7 | 119.9° | 120.1° |
| C3 | C2 | C1 | 120.1° | 119.8° |
| C2 | C7 | C8 | 120.0° | 120.0° |
| C7 | C2 | C1 | 120.0° | 120.1° |
| C7 | C8 | C9 | 109.4° | 109.5° |
| C7 | C8 | H42 | 109.5° | 109.5° |
| C7 | C8 | H43 | 109.5° | 109.5° |
| C4 | C5 | C16 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.2° |
| C5 | C4 | H2 | 120.0° | 120.1° |
| C41 | C40 | O4 | 109.4° | 109.5° |
| C41 | C40 | H26 | 109.5° | 109.5° |
| C41 | C40 | H27 | 109.5° | 109.5° |
| C40 | C41 | H28 | 109.4° | 109.5° |
| C40 | C41 | H29 | 109.5° | 109.4° |
| C2 | C1 | C6 | 119.9° | 120.2° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C9 | C8 | H42 | 109.5° | 109.5° |
| C9 | C8 | H43 | 109.5° | 109.5° |
| C8 | C9 | H44 | 109.5° | 109.5° |
| C8 | C9 | H45 | 109.5° | 109.5° |
| C8 | C9 | H46 | 109.5° | 109.5° |
| C40 | O4 | C32 | 113.9° | 117.0° |
| O4 | C40 | H26 | 109.5° | 109.4° |
| O4 | C40 | H27 | 109.5° | 109.4° |
| O4 | C32 | C31 | 116.4° | 120.2° |
| O4 | C32 | C33 | 119.3° | 120.2° |
| C16 | C5 | C6 | 120.0° | 119.9° |
| C5 | C16 | N5 | 125.9° | 125.7° |
| C5 | C16 | C17 | 126.0° | 125.7° |
| C5 | C6 | C1 | 120.0° | 120.4° |
| C5 | C6 | H41 | 120.0° | 119.8° |
| C16 | N5 | N4 | 108.1° | 109.7° |
| N5 | C16 | C17 | 108.1° | 108.5° |
| N5 | N4 | N3 | 108.0° | 108.3° |
| C6 | C1 | H1 | 120.0° | 119.9° |
| C1 | C6 | H41 | 120.0° | 119.9° |
| C16 | C17 | N3 | 108.0° | 106.8° |
| C16 | C17 | H5 | 126.0° | 126.6° |
| N4 | N3 | C17 | 107.8° | 106.6° |
| N4 | N3 | C18 | 126.1° | 126.7° |
| C31 | C32 | C33 | 124.4° | 119.6° |
| C32 | C31 | C27 | 122.3° | 120.4° |
| C32 | C31 | H17 | 118.8° | 119.8° |
| C32 | C33 | O3 | 119.3° | 120.1° |
| C32 | C33 | C34 | 124.3° | 119.7° |
| C35 | O3 | C33 | 113.9° | 117.0° |
| O3 | C35 | H19 | 109.5° | 109.5° |
| O3 | C35 | H20 | 109.5° | 109.5° |
| O3 | C35 | H21 | 109.5° | 109.5° |
| O3 | C33 | C34 | 116.4° | 120.2° |
| C17 | N3 | C18 | 126.1° | 126.7° |
| N3 | C17 | H5 | 126.0° | 126.6° |
| C31 | C27 | C26 | 127.2° | 118.3° |
| C31 | C27 | C28 | 113.3° | 119.9° |
| C27 | C31 | H17 | 118.8° | 119.8° |
| N3 | C18 | C23 | 120.0° | 120.1° |
| N3 | C18 | C19 | 120.0° | 120.0° |
| C33 | C34 | C28 | 122.4° | 120.4° |
| C33 | C34 | H18 | 118.8° | 119.8° |
| C18 | C23 | C22 | 120.0° | 120.0° |
| C23 | C18 | C19 | 120.0° | 119.9° |
| C18 | C23 | H9 | 120.0° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H8 | 120.0° | 120.0° |
| C22 | C23 | H9 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C18 | C19 | H6 | 120.0° | 120.0° |
| C26 | C27 | C28 | 119.6° | 121.8° |
| C27 | C26 | N6 | 129.6° | 110.5° |
| C27 | C26 | H14 | 104.2° | 109.3° |
| C27 | C26 | H48 | 104.2° | 109.3° |
| C27 | C28 | C34 | 113.3° | 120.0° |
| C27 | C28 | C29 | 119.8° | 121.6° |
| C34 | C28 | C29 | 126.9° | 118.4° |
| C28 | C34 | H18 | 118.8° | 119.8° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C22 | C21 | C24 | 119.9° | 119.9° |
| C21 | C22 | H8 | 120.0° | 120.0° |
| C26 | N6 | C25 | 109.3° | 111.0° |
| C26 | N6 | C30 | 109.4° | 110.2° |
| N6 | C26 | H14 | 104.2° | 109.3° |
| N6 | C26 | H48 | 104.2° | 109.3° |
| C28 | C29 | C30 | 111.4° | 110.0° |
| C28 | C29 | H15 | 109.0° | 109.4° |
| C28 | C29 | H49 | 109.0° | 109.4° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C20 | C19 | H6 | 120.0° | 120.1° |
| C19 | C20 | H7 | 120.0° | 119.9° |
| C20 | C21 | C24 | 120.1° | 119.9° |
| C21 | C20 | H7 | 120.0° | 120.0° |
| C21 | C24 | C25 | 109.6° | 109.5° |
| C21 | C24 | H10 | 109.4° | 109.5° |
| C21 | C24 | H11 | 109.4° | 109.5° |
| C25 | N6 | C30 | 109.5° | 111.0° |
| N6 | C25 | C24 | 109.6° | 109.5° |
| N6 | C25 | H12 | 109.5° | 109.5° |
| N6 | C25 | H13 | 109.4° | 109.5° |
| N6 | C30 | C29 | 129.5° | 108.5° |
| N6 | C30 | H16 | 104.3° | 109.6° |
| N6 | C30 | H50 | 104.3° | 109.8° |
| C25 | C24 | H10 | 109.5° | 109.5° |
| C25 | C24 | H11 | 109.5° | 109.4° |
| C24 | C25 | H12 | 109.4° | 109.5° |
| C24 | C25 | H13 | 109.5° | 109.5° |
| C30 | C29 | H15 | 109.0° | 109.4° |
| C29 | C30 | H16 | 104.2° | 109.6° |
| C30 | C29 | H49 | 109.0° | 109.4° |
| C29 | C30 | H50 | 104.3° | 109.7° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.4° | 109.4° |
| H14 | C26 | H48 | 109.5° | 109.3° |
| H15 | C29 | H49 | 109.5° | 109.3° |
| H16 | C30 | H50 | 109.5° | 109.7° |
| H19 | C35 | H20 | 109.4° | 109.4° |
| H19 | C35 | H21 | 109.5° | 109.5° |
| H20 | C35 | H21 | 109.4° | 109.4° |
| H26 | C40 | H27 | 109.4° | 109.5° |
| H28 | C41 | H29 | 109.4° | 109.5° |
| H30 | C42 | H31 | 109.5° | 109.5° |
| H32 | C43 | H33 | 109.5° | 109.4° |
| H34 | C44 | H35 | 109.5° | 109.5° |
| H36 | C45 | H37 | 109.5° | 109.5° |
| H38 | C46 | H39 | 109.4° | 109.5° |
| H38 | C46 | H40 | 109.5° | 109.5° |
| H39 | C46 | H40 | 109.5° | 109.5° |
| H42 | C8 | H43 | 109.5° | 109.4° |
| H44 | C9 | H45 | 109.5° | 109.5° |
| H44 | C9 | H46 | 109.5° | 109.4° |
| H45 | C9 | H46 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C39 | C38 | C37 | H24 | 180.0° | 179.9° |
| C38 | C39 | C13 | H25 | 180.0° | 179.9° |
| C39 | C38 | C37 | C36 | 0.1° | 0.1° |
| C38 | C39 | C13 | C14 | 180.0° | 179.6° |
| C38 | C39 | C13 | C12 | 0.0° | 0.1° |
| C39 | C38 | C37 | H23 | 179.9° | 179.9° |
| C37 | C38 | C39 | C13 | 0.0° | 0.1° |
| C38 | C37 | C36 | H23 | 180.0° | 180.0° |
| C38 | C37 | C36 | C12 | 0.1° | 0.0° |
| C38 | C37 | C36 | H22 | 179.9° | 180.0° |
| C37 | C38 | C39 | H25 | 180.0° | 180.0° |
| C39 | C13 | C14 | C12 | 179.9° | 179.8° |
| C39 | C13 | C12 | C36 | 0.0° | 0.1° |
| C39 | C13 | C14 | C15 | 180.0° | 179.9° |
| C39 | C13 | C12 | N2 | 180.0° | 180.0° |
| C39 | C13 | C14 | H3 | 0.0° | 0.3° |
| C13 | C39 | C38 | H24 | 180.0° | 180.0° |
| C37 | C36 | C12 | C13 | 0.0° | 0.0° |
| C37 | C36 | C12 | H22 | 180.0° | 180.0° |
| C37 | C36 | C12 | N2 | 180.0° | 180.0° |
| C36 | C37 | C38 | H24 | 179.9° | 180.0° |
| C46 | O7 | C45 | C44 | 159.6° | 180.0° |
| C46 | O7 | C45 | H36 | 80.4° | 60.0° |
| C46 | O7 | C45 | H37 | 39.6° | 60.0° |
| O7 | C46 | H38 | H39 | 120.0° | 120.0° |
| O7 | C46 | H38 | H40 | 120.0° | 120.0° |
| O7 | C46 | H39 | H40 | 120.0° | 120.0° |
| O7 | C45 | C44 | H36 | 120.0° | 120.0° |
| O7 | C45 | C44 | H37 | 120.0° | 120.0° |
| O7 | C45 | C44 | O6 | 143.1° | 65.0° |
| O7 | C45 | C44 | H34 | 23.1° | 175.0° |
| O7 | C45 | C44 | H35 | 96.9° | 55.0° |
| O7 | C45 | H36 | H37 | 119.9° | 120.0° |
| C45 | O7 | C46 | H38 | 180.0° | 60.0° |
| C45 | O7 | C46 | H39 | 60.0° | 60.0° |
| C45 | O7 | C46 | H40 | 60.0° | 180.0° |
| C14 | C13 | C12 | C36 | 180.0° | 179.7° |
| C13 | C14 | C15 | H3 | 180.0° | 179.7° |
| C14 | C13 | C12 | N2 | 0.0° | 0.3° |
| C13 | C14 | C15 | C11 | 0.0° | 0.1° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C39 | H25 | 0.0° | 0.3° |
| C13 | C12 | C36 | N2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | N2 | C11 | 0.0° | 0.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C13 | C12 | C36 | H22 | 180.0° | 180.0° |
| C12 | C13 | C39 | H25 | 180.0° | 180.0° |
| C36 | C12 | N2 | C11 | 180.0° | 179.9° |
| C12 | C36 | C37 | H23 | 179.9° | 180.0° |
| C14 | C15 | C11 | H4 | 180.0° | 180.0° |
| C14 | C15 | C11 | N2 | 0.0° | 0.2° |
| C14 | C15 | C11 | C10 | 180.0° | 180.0° |
| C45 | C44 | O6 | H34 | 120.0° | 120.0° |
| C45 | C44 | O6 | H35 | 120.0° | 120.0° |
| C45 | C44 | O6 | C43 | 133.4° | 180.0° |
| C45 | C44 | H34 | H35 | 120.0° | 120.1° |
| C44 | C45 | H36 | H37 | 120.0° | 120.0° |
| C12 | N2 | C11 | C15 | 0.0° | 0.2° |
| C12 | N2 | C11 | C10 | 180.0° | 180.0° |
| N2 | C12 | C36 | H22 | 0.0° | 0.0° |
| C44 | O6 | C43 | C42 | 151.8° | 180.0° |
| C44 | O6 | C43 | H32 | 88.2° | 60.0° |
| C44 | O6 | C43 | H33 | 31.8° | 60.0° |
| O6 | C44 | H34 | H35 | 120.0° | 120.0° |
| O6 | C44 | C45 | H36 | 96.9° | 175.0° |
| O6 | C44 | C45 | H37 | 23.1° | 55.0° |
| C15 | C11 | N2 | C10 | 179.9° | 179.8° |
| C15 | C11 | C10 | O2 | 44.7° | 0.0° |
| C15 | C11 | C10 | N1 | 135.4° | 179.9° |
| C11 | C15 | C14 | H3 | 180.0° | 179.7° |
| N2 | C11 | C10 | O2 | 135.4° | 179.8° |
| N2 | C11 | C10 | N1 | 44.6° | 0.3° |
| N2 | C11 | C15 | H4 | 179.9° | 179.8° |
| C11 | C10 | O2 | N1 | 180.0° | 179.9° |
| C11 | C10 | N1 | C3 | 180.0° | 174.8° |
| C10 | C11 | C15 | H4 | 0.0° | 0.0° |
| C11 | C10 | N1 | H47 | 0.0° | 5.4° |
| O6 | C43 | C42 | H32 | 120.0° | 120.0° |
| O6 | C43 | C42 | H33 | 120.0° | 120.0° |
| O6 | C43 | C42 | O5 | 160.2° | 65.0° |
| O6 | C43 | C42 | H30 | 40.2° | 175.0° |
| O6 | C43 | C42 | H31 | 79.8° | 55.0° |
| O6 | C43 | H32 | H33 | 120.0° | 120.0° |
| C43 | O6 | C44 | H34 | 13.4° | 60.0° |
| C43 | O6 | C44 | H35 | 106.6° | 60.0° |
| C43 | C42 | O5 | H30 | 120.0° | 120.1° |
| C43 | C42 | O5 | H31 | 120.0° | 120.0° |
| C43 | C42 | O5 | C41 | 152.6° | 179.9° |
| C43 | C42 | H30 | H31 | 120.0° | 120.0° |
| C42 | C43 | H32 | H33 | 120.0° | 120.0° |
| O2 | C10 | N1 | C3 | 0.0° | 5.2° |
| O2 | C10 | N1 | H47 | 180.0° | 174.7° |
| C10 | N1 | C3 | H47 | 180.0° | 179.9° |
| C10 | N1 | C3 | C4 | 55.2° | 35.0° |
| C10 | N1 | C3 | C2 | 124.9° | 145.0° |
| N1 | C3 | C4 | C2 | 179.9° | 180.0° |
| N1 | C3 | C2 | C7 | 0.1° | 0.0° |
| N1 | C3 | C4 | C5 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | H2 | 0.0° | 0.1° |
| C42 | O5 | C41 | C40 | 172.8° | 180.0° |
| C42 | O5 | C41 | H28 | 52.8° | 60.0° |
| C42 | O5 | C41 | H29 | 67.2° | 60.0° |
| O5 | C42 | H30 | H31 | 120.0° | 120.0° |
| O5 | C42 | C43 | H32 | 79.8° | 175.0° |
| O5 | C42 | C43 | H33 | 40.2° | 55.0° |
| O1 | C7 | C2 | C3 | 32.2° | 5.0° |
| O1 | C7 | C2 | C8 | 179.9° | 180.0° |
| O1 | C7 | C2 | C1 | 147.7° | 175.0° |
| O1 | C7 | C8 | C9 | 78.7° | 0.0° |
| O1 | C7 | C8 | H42 | 41.3° | 120.0° |
| O1 | C7 | C8 | H43 | 161.3° | 120.0° |
| O5 | C41 | C40 | H28 | 120.0° | 120.0° |
| O5 | C41 | C40 | H29 | 120.0° | 119.9° |
| O5 | C41 | C40 | O4 | 68.8° | 65.0° |
| O5 | C41 | C40 | H26 | 51.2° | 175.0° |
| O5 | C41 | C40 | H27 | 171.2° | 55.0° |
| O5 | C41 | H28 | H29 | 120.0° | 120.0° |
| C41 | O5 | C42 | H30 | 32.6° | 60.0° |
| C41 | O5 | C42 | H31 | 87.4° | 60.0° |
| C4 | C3 | C2 | C7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C16 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | N1 | H47 | 124.8° | 145.1° |
| C3 | C2 | C7 | C1 | 179.9° | 179.9° |
| C3 | C2 | C7 | C8 | 147.8° | 175.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H2 | 179.9° | 179.9° |
| C2 | C3 | N1 | H47 | 55.1° | 34.9° |
| C2 | C7 | C8 | C9 | 101.3° | 180.0° |
| C7 | C2 | C1 | C6 | 180.0° | 180.0° |
| C7 | C2 | C1 | H1 | 0.0° | 0.2° |
| C2 | C7 | C8 | H42 | 138.7° | 59.9° |
| C2 | C7 | C8 | H43 | 18.7° | 60.0° |
| C8 | C7 | C2 | C1 | 32.3° | 5.0° |
| C7 | C8 | C9 | H42 | 120.0° | 120.0° |
| C7 | C8 | C9 | H43 | 120.0° | 120.0° |
| C7 | C8 | H42 | H43 | 120.0° | 120.0° |
| C7 | C8 | C9 | H44 | 180.0° | 60.0° |
| C7 | C8 | C9 | H45 | 60.0° | 60.1° |
| C7 | C8 | C9 | H46 | 60.0° | 180.0° |
| C4 | C5 | C16 | C6 | 179.9° | 179.9° |
| C4 | C5 | C16 | N5 | 35.5° | 0.3° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C16 | C17 | 144.5° | 180.0° |
| C4 | C5 | C6 | H41 | 179.9° | 179.7° |
| C41 | C40 | O4 | H26 | 120.0° | 120.0° |
| C41 | C40 | O4 | H27 | 120.0° | 120.0° |
| C41 | C40 | O4 | C32 | 115.8° | 180.0° |
| C41 | C40 | H26 | H27 | 120.0° | 120.0° |
| C40 | C41 | H28 | H29 | 120.0° | 120.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | H41 | 180.0° | 179.8° |
| C9 | C8 | H42 | H43 | 120.0° | 120.0° |
| C8 | C9 | H44 | H45 | 120.0° | 120.1° |
| C8 | C9 | H44 | H46 | 120.0° | 120.0° |
| C8 | C9 | H45 | H46 | 120.0° | 120.0° |
| C40 | O4 | C32 | C31 | 96.9° | 0.0° |
| C40 | O4 | C32 | C33 | 83.2° | 179.9° |
| O4 | C40 | H26 | H27 | 120.0° | 119.9° |
| O4 | C40 | C41 | H28 | 171.2° | 175.0° |
| O4 | C40 | C41 | H29 | 51.3° | 55.0° |
| O4 | C32 | C31 | C33 | 179.9° | 179.9° |
| O4 | C32 | C33 | O3 | 0.1° | 0.0° |
| O4 | C32 | C31 | C27 | 180.0° | 180.0° |
| O4 | C32 | C33 | C34 | 180.0° | 179.9° |
| O4 | C32 | C31 | H17 | 0.0° | 0.0° |
| C32 | O4 | C40 | H26 | 124.2° | 60.0° |
| C32 | O4 | C40 | H27 | 4.2° | 60.0° |
| C5 | C16 | N5 | C17 | 180.0° | 179.7° |
| C5 | C16 | N5 | N4 | 180.0° | 179.8° |
| C16 | C5 | C6 | C1 | 180.0° | 180.0° |
| C5 | C16 | C17 | N3 | 180.0° | 180.0° |
| C16 | C5 | C4 | H2 | 0.0° | 0.1° |
| C5 | C16 | C17 | H5 | 0.0° | 0.0° |
| C16 | C5 | C6 | H41 | 0.0° | 0.2° |
| C6 | C5 | C16 | N5 | 144.5° | 179.6° |
| C5 | C6 | C1 | H41 | 180.0° | 179.7° |
| C6 | C5 | C16 | C17 | 35.4° | 0.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| C16 | N5 | N4 | N3 | 0.0° | 0.5° |
| N5 | C16 | C17 | N3 | 0.0° | 0.3° |
| N5 | C16 | C17 | H5 | 180.0° | 179.7° |
| N4 | N5 | C16 | C17 | 0.0° | 0.5° |
| N5 | N4 | N3 | C17 | 0.0° | 0.3° |
| N5 | N4 | N3 | C18 | 180.0° | 179.7° |
| C16 | C17 | N3 | N4 | 0.0° | 0.0° |
| C16 | C17 | N3 | H5 | 180.0° | 180.0° |
| C16 | C17 | N3 | C18 | 180.0° | 180.0° |
| N4 | N3 | C17 | C18 | 180.0° | 180.0° |
| N4 | N3 | C18 | C23 | 72.5° | 179.8° |
| N4 | N3 | C18 | C19 | 107.5° | 0.0° |
| N4 | N3 | C17 | H5 | 179.9° | 180.0° |
| C31 | C32 | C33 | O3 | 180.0° | 179.9° |
| C32 | C31 | C27 | H17 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.1° | 0.2° |
| C32 | C31 | C27 | C26 | 180.0° | 179.9° |
| C32 | C31 | C27 | C28 | 0.1° | 0.1° |
| C32 | C33 | O3 | C35 | 92.9° | 179.9° |
| C32 | C33 | O3 | C34 | 179.9° | 179.9° |
| C33 | C32 | C31 | C27 | 0.1° | 0.1° |
| C32 | C33 | C34 | C28 | 0.1° | 0.1° |
| C33 | C32 | C31 | H17 | 179.9° | 180.0° |
| C32 | C33 | C34 | H18 | 179.9° | 180.0° |
| C35 | O3 | C33 | C34 | 87.2° | 0.0° |
| O3 | C35 | H19 | H20 | 120.0° | 120.0° |
| O3 | C35 | H19 | H21 | 120.0° | 120.1° |
| O3 | C35 | H20 | H21 | 120.0° | 120.0° |
| O3 | C33 | C34 | C28 | 180.0° | 180.0° |
| O3 | C33 | C34 | H18 | 0.0° | 0.1° |
| C33 | O3 | C35 | H19 | 180.0° | 179.9° |
| C33 | O3 | C35 | H20 | 60.0° | 60.0° |
| C33 | O3 | C35 | H21 | 60.0° | 60.0° |
| C17 | N3 | C18 | C23 | 107.5° | 0.2° |
| C17 | N3 | C18 | C19 | 72.5° | 180.0° |
| C31 | C27 | C26 | C28 | 180.0° | 180.0° |
| C31 | C27 | C28 | C34 | 0.0° | 0.2° |
| C31 | C27 | C26 | N6 | 173.7° | 162.4° |
| C31 | C27 | C28 | C29 | 180.0° | 179.6° |
| C31 | C27 | C26 | H14 | 63.7° | 77.3° |
| C31 | C27 | C26 | H48 | 51.1° | 42.2° |
| N3 | C18 | C23 | C19 | 180.0° | 179.8° |
| N3 | C18 | C23 | C22 | 179.9° | 179.8° |
| N3 | C18 | C19 | C20 | 180.0° | 179.8° |
| C18 | N3 | C17 | H5 | 0.0° | 0.0° |
| N3 | C18 | C19 | H6 | 0.0° | 0.2° |
| N3 | C18 | C23 | H9 | 0.0° | 0.2° |
| C33 | C34 | C28 | C27 | 0.1° | 0.1° |
| C33 | C34 | C28 | H18 | 180.0° | 179.9° |
| C33 | C34 | C28 | C29 | 180.0° | 179.7° |
| C18 | C23 | C22 | H9 | 180.0° | 179.9° |
| C18 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C18 | C19 | C20 | 0.0° | 0.1° |
| C23 | C18 | C19 | H6 | 180.0° | 179.9° |
| C18 | C23 | C22 | H8 | 179.9° | 180.0° |
| C22 | C23 | C18 | C19 | 0.0° | 0.1° |
| C23 | C22 | C21 | H8 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.1° |
| C23 | C22 | C21 | C24 | 179.9° | 180.0° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H7 | 180.0° | 179.9° |
| C19 | C18 | C23 | H9 | 180.0° | 180.0° |
| C26 | C27 | C28 | C34 | 180.0° | 179.8° |
| C27 | C26 | N6 | H14 | 122.6° | 120.2° |
| C27 | C26 | N6 | H48 | 122.6° | 120.3° |
| C26 | C27 | C28 | C29 | 0.0° | 0.4° |
| C27 | C26 | N6 | C25 | 124.0° | 175.9° |
| C27 | C26 | N6 | C30 | 4.1° | 52.6° |
| C27 | C26 | H14 | H48 | 111.0° | 119.5° |
| C26 | C27 | C31 | H17 | 0.0° | 0.1° |
| C27 | C28 | C34 | C29 | 179.9° | 179.8° |
| C28 | C27 | C26 | N6 | 6.3° | 17.5° |
| C27 | C28 | C29 | C30 | 6.1° | 16.9° |
| C28 | C27 | C26 | H14 | 116.3° | 102.7° |
| C27 | C28 | C29 | H15 | 126.4° | 103.4° |
| C28 | C27 | C31 | H17 | 180.0° | 179.8° |
| C27 | C28 | C34 | H18 | 179.9° | 179.8° |
| C28 | C27 | C26 | H48 | 128.9° | 137.8° |
| C27 | C28 | C29 | H49 | 114.2° | 137.0° |
| C34 | C28 | C29 | C30 | 173.8° | 163.3° |
| C34 | C28 | C29 | H15 | 53.5° | 76.4° |
| C34 | C28 | C29 | H49 | 65.9° | 43.2° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C22 | C21 | C20 | C24 | 180.0° | 179.9° |
| C22 | C21 | C24 | C25 | 29.9° | 90.1° |
| C22 | C21 | C20 | H7 | 180.0° | 180.0° |
| C21 | C22 | C23 | H9 | 180.0° | 179.9° |
| C22 | C21 | C24 | H10 | 150.0° | 30.0° |
| C22 | C21 | C24 | H11 | 90.1° | 150.0° |
| C26 | N6 | C25 | C30 | 119.9° | 122.9° |
| C26 | N6 | C25 | C24 | 132.3° | 66.1° |
| C26 | N6 | C30 | C29 | 4.1° | 71.3° |
| C26 | N6 | C25 | H12 | 107.7° | 54.0° |
| C26 | N6 | C25 | H13 | 12.2° | 173.9° |
| N6 | C26 | H14 | H48 | 111.0° | 119.5° |
| C26 | N6 | C30 | H16 | 126.7° | 169.0° |
| C26 | N6 | C30 | H50 | 118.5° | 48.5° |
| C28 | C29 | C30 | N6 | 9.0° | 50.4° |
| C28 | C29 | C30 | H15 | 120.3° | 120.2° |
| C28 | C29 | C30 | H49 | 120.3° | 120.1° |
| C28 | C29 | H15 | H49 | 119.1° | 119.7° |
| C28 | C29 | C30 | H16 | 131.6° | 170.0° |
| C29 | C28 | C34 | H18 | 0.0° | 0.4° |
| C28 | C29 | C30 | H50 | 113.6° | 69.5° |
| C19 | C20 | C21 | H7 | 180.0° | 179.9° |
| C19 | C20 | C21 | C24 | 180.0° | 180.0° |
| C20 | C21 | C24 | C25 | 150.0° | 90.0° |
| C21 | C20 | C19 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | H8 | 180.0° | 179.9° |
| C20 | C21 | C24 | H10 | 30.0° | 149.9° |
| C20 | C21 | C24 | H11 | 89.9° | 29.9° |
| C21 | C24 | C25 | N6 | 95.5° | 180.0° |
| C21 | C24 | C25 | H10 | 120.0° | 120.0° |
| C21 | C24 | C25 | H11 | 120.0° | 120.0° |
| C24 | C21 | C20 | H7 | 0.0° | 0.1° |
| C24 | C21 | C22 | H8 | 0.1° | 0.0° |
| C21 | C24 | H10 | H11 | 119.9° | 120.0° |
| C21 | C24 | C25 | H12 | 144.4° | 60.0° |
| C21 | C24 | C25 | H13 | 24.5° | 60.0° |
| N6 | C25 | C24 | H12 | 120.0° | 120.0° |
| N6 | C25 | C24 | H13 | 120.0° | 120.0° |
| C25 | N6 | C30 | C29 | 115.7° | 165.3° |
| N6 | C25 | C24 | H10 | 144.5° | 60.0° |
| N6 | C25 | C24 | H11 | 24.5° | 60.0° |
| N6 | C25 | H12 | H13 | 119.9° | 120.0° |
| C25 | N6 | C26 | H14 | 1.4° | 55.7° |
| C25 | N6 | C30 | H16 | 6.9° | 45.7° |
| C25 | N6 | C26 | H48 | 113.3° | 63.8° |
| C25 | N6 | C30 | H50 | 121.7° | 74.9° |
| C30 | N6 | C25 | C24 | 107.9° | 171.0° |
| N6 | C30 | C29 | H16 | 122.6° | 119.6° |
| N6 | C30 | C29 | H50 | 122.6° | 119.9° |
| C30 | N6 | C25 | H12 | 12.2° | 69.0° |
| C30 | N6 | C25 | H13 | 132.1° | 51.0° |
| C30 | N6 | C26 | H14 | 118.5° | 67.7° |
| N6 | C30 | C29 | H15 | 129.3° | 69.8° |
| N6 | C30 | H16 | H50 | 111.1° | 120.6° |
| C30 | N6 | C26 | H48 | 126.8° | 172.8° |
| N6 | C30 | C29 | H49 | 111.3° | 170.5° |
| C25 | C24 | H10 | H11 | 120.0° | 120.0° |
| C24 | C25 | H12 | H13 | 120.0° | 120.0° |
| C30 | C29 | H15 | H49 | 119.1° | 119.7° |
| C29 | C30 | H16 | H50 | 111.1° | 120.5° |
| H1 | C1 | C6 | H41 | 0.0° | 0.0° |
| H3 | C14 | C15 | H4 | 0.1° | 0.3° |
| H6 | C19 | C20 | H7 | 0.0° | 0.1° |
| H8 | C22 | C23 | H9 | 0.0° | 0.1° |
| H10 | C24 | C25 | H12 | 24.4° | 180.0° |
| H10 | C24 | C25 | H13 | 95.5° | 60.1° |
| H11 | C24 | C25 | H12 | 95.5° | 60.0° |
| H11 | C24 | C25 | H13 | 144.5° | 180.0° |
| H15 | C29 | C30 | H16 | 108.1° | 49.8° |
| H15 | C29 | C30 | H50 | 6.7° | 170.3° |
| H16 | C30 | C29 | H49 | 11.3° | 69.8° |
| H19 | C35 | H20 | H21 | 120.0° | 120.0° |
| H22 | C36 | C37 | H23 | 0.1° | 0.0° |
| H23 | C37 | C38 | H24 | 0.1° | 0.0° |
| H24 | C38 | C39 | H25 | 0.1° | 0.1° |
| H26 | C40 | C41 | H28 | 68.8° | 55.0° |
| H26 | C40 | C41 | H29 | 171.3° | 65.0° |
| H27 | C40 | C41 | H28 | 51.2° | 65.0° |
| H27 | C40 | C41 | H29 | 68.7° | 175.0° |
| H30 | C42 | C43 | H32 | 160.2° | 54.9° |
| H30 | C42 | C43 | H33 | 79.8° | 65.0° |
| H31 | C42 | C43 | H32 | 40.2° | 65.0° |
| H31 | C42 | C43 | H33 | 160.2° | 175.0° |
| H34 | C44 | C45 | H36 | 143.1° | 55.1° |
| H34 | C44 | C45 | H37 | 96.9° | 65.0° |
| H35 | C44 | C45 | H36 | 23.1° | 65.0° |
| H35 | C44 | C45 | H37 | 143.1° | 175.0° |
| H38 | C46 | H39 | H40 | 120.0° | 120.0° |
| H42 | C8 | C9 | H44 | 60.0° | 180.0° |
| H42 | C8 | C9 | H45 | 180.0° | 60.0° |
| H42 | C8 | C9 | H46 | 60.0° | 60.0° |
| H43 | C8 | C9 | H44 | 60.0° | 60.0° |
| H43 | C8 | C9 | H45 | 60.0° | 180.0° |
| H43 | C8 | C9 | H46 | 179.9° | 60.0° |
| H44 | C9 | H45 | H46 | 120.0° | 119.9° |
| H49 | C29 | C30 | H50 | 126.0° | 50.6° |
