PRD_000893
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C8 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.51Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.48Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.49Å | Aromatic |
| C4 | C6 | doub | 1.38Å | 1.50Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.49Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.50Å | Aromatic |
| N1 | C8 | sing | 1.46Å | 1.43Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | N2 | sing | 1.47Å | 1.40Å | |
| C10 | S1 | sing | 1.81Å | 1.78Å | |
| O1 | C14 | doub | 1.22Å | 1.23Å | |
| O2 | C15 | doub | 1.22Å | 1.23Å | |
| O3 | S1 | doub | 1.42Å | 1.46Å | |
| O4 | S1 | doub | 1.42Å | 1.46Å | |
| C11 | C16 | doub | 1.39Å | 1.52Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.49Å | Aromatic |
| C12 | C16 | sing | 1.40Å | 1.49Å | Aromatic |
| C12 | C18 | doub | 1.39Å | 1.51Å | Aromatic |
| C13 | C17 | doub | 1.39Å | 1.49Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.50Å | Aromatic |
| C14 | C16 | sing | 1.48Å | 1.49Å | |
| C15 | C17 | sing | 1.48Å | 1.52Å | |
| C18 | N2 | sing | 1.40Å | 1.46Å | |
| N2 | S1 | sing | 1.66Å | 1.59Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| N3 | C19 | sing | 1.47Å | 1.45Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C27 | sing | 1.53Å | 1.53Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.50Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.51Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.51Å | Aromatic |
| C22 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | doub | 1.38Å | 1.51Å | Aromatic |
| C23 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | doub | 1.38Å | 1.50Å | Aromatic |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.49Å | Aromatic |
| C25 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | O5 | sing | 1.43Å | 1.37Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| O5 | H30 | sing | 0.97Å | 0.95Å | |
| C28 | C29 | sing | 1.51Å | 1.53Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | O6 | doub | 1.21Å | 1.23Å | |
| N4 | C30 | sing | 1.46Å | 1.48Å | |
| N4 | H33 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | O7 | doub | 1.21Å | 1.22Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.49Å | |
| C33 | C35 | sing | 1.53Å | 1.49Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C34 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | H43 | sing | 1.09Å | 1.10Å | |
| N5 | C36 | sing | 1.46Å | 1.45Å | |
| N5 | H44 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.49Å | |
| C36 | C38 | sing | 1.53Å | 1.49Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | O8 | doub | 1.21Å | 1.21Å | |
| C38 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| N6 | C39 | sing | 1.47Å | 1.48Å | |
| N6 | C48 | sing | 1.47Å | 1.46Å | |
| C39 | C40 | sing | 1.51Å | 1.51Å | |
| C39 | C41 | sing | 1.53Å | 1.55Å | |
| C39 | H49 | sing | 1.09Å | 1.10Å | |
| C40 | O9 | doub | 1.21Å | 1.21Å | |
| C41 | C42 | sing | 1.51Å | 1.52Å | |
| C41 | H50 | sing | 1.09Å | 1.10Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | doub | 1.38Å | 1.49Å | Aromatic |
| C42 | C44 | sing | 1.38Å | 1.51Å | Aromatic |
| C43 | C45 | sing | 1.38Å | 1.51Å | Aromatic |
| C43 | H52 | sing | 1.08Å | 1.08Å | |
| C44 | C46 | doub | 1.38Å | 1.49Å | Aromatic |
| C44 | H53 | sing | 1.08Å | 1.08Å | |
| C45 | C47 | doub | 1.38Å | 1.52Å | Aromatic |
| C45 | H54 | sing | 1.08Å | 1.08Å | |
| C46 | C47 | sing | 1.38Å | 1.49Å | Aromatic |
| C46 | H55 | sing | 1.08Å | 1.08Å | |
| C47 | H56 | sing | 1.08Å | 1.08Å | |
| C48 | H57 | sing | 1.09Å | 1.10Å | |
| C48 | H58 | sing | 1.09Å | 1.10Å | |
| C48 | H59 | sing | 1.09Å | 1.10Å | |
| C49 | O11 | sing | 1.45Å | 1.39Å | |
| O10 | C53 | doub | 1.21Å | 1.23Å | |
| C50 | C51 | sing | 1.55Å | 1.49Å | |
| C50 | C52 | sing | 1.55Å | 1.51Å | |
| C51 | C54 | sing | 1.54Å | 1.51Å | |
| C52 | N7 | sing | 1.47Å | 1.45Å | |
| O11 | C53 | sing | 1.34Å | 1.40Å | |
| C53 | C54 | sing | 1.51Å | 1.51Å | |
| C54 | N7 | sing | 1.47Å | 1.45Å | |
| C49 | H60 | sing | 1.09Å | 1.10Å | |
| C49 | H61 | sing | 1.09Å | 1.10Å | |
| C49 | H62 | sing | 1.09Å | 1.10Å | |
| C50 | H63 | sing | 1.09Å | 1.10Å | |
| C50 | H64 | sing | 1.09Å | 1.10Å | |
| C51 | H65 | sing | 1.09Å | 1.10Å | |
| C51 | H66 | sing | 1.09Å | 1.10Å | |
| C52 | H67 | sing | 1.09Å | 1.10Å | |
| C52 | H68 | sing | 1.09Å | 1.10Å | |
| C54 | H69 | sing | 1.09Å | 1.10Å | |
| N1 | C14 | sing | 1.35Å | 1.43Å | |
| C15 | N3 | sing | 1.35Å | 1.44Å | |
| C29 | N4 | sing | 1.35Å | 1.47Å | |
| C31 | N5 | sing | 1.35Å | 1.43Å | |
| C37 | N6 | sing | 1.35Å | 1.45Å | |
| C40 | N7 | sing | 1.35Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C8 | N1 | 110.6° | 109.5° |
| C1 | C8 | C7 | 108.6° | 109.5° |
| C8 | C1 | H1 | 109.5° | 109.4° |
| C8 | C1 | H2 | 109.4° | 109.5° |
| C8 | C1 | H3 | 109.5° | 109.5° |
| C1 | C8 | H10 | 109.2° | 109.5° |
| C3 | C2 | C4 | 120.7° | 120.0° |
| C2 | C3 | C5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 119.6° | 120.0° |
| C2 | C3 | H5 | 120.1° | 120.0° |
| C2 | C4 | C6 | 119.5° | 120.0° |
| C4 | C2 | H4 | 119.6° | 120.0° |
| C2 | C4 | H6 | 120.2° | 120.0° |
| C3 | C5 | C7 | 119.3° | 120.0° |
| C5 | C3 | H5 | 120.1° | 120.0° |
| C3 | C5 | H7 | 120.4° | 120.0° |
| C4 | C6 | C7 | 119.5° | 120.0° |
| C6 | C4 | H6 | 120.2° | 120.0° |
| C4 | C6 | H8 | 120.2° | 120.0° |
| C5 | C7 | C6 | 121.1° | 120.0° |
| C5 | C7 | C8 | 119.3° | 120.0° |
| C7 | C5 | H7 | 120.4° | 120.0° |
| C6 | C7 | C8 | 119.6° | 120.0° |
| C7 | C6 | H8 | 120.2° | 120.0° |
| N1 | C8 | C7 | 109.3° | 109.5° |
| C8 | N1 | H9 | 121.4° | 120.0° |
| N1 | C8 | H10 | 110.1° | 109.5° |
| C8 | N1 | C14 | 117.3° | 120.0° |
| C7 | C8 | H10 | 109.0° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | N1 | C14 | 121.3° | 120.0° |
| C9 | N2 | C18 | 120.6° | 120.0° |
| C9 | N2 | S1 | 120.3° | 120.0° |
| N2 | C9 | H11 | 109.5° | 109.5° |
| N2 | C9 | H12 | 109.5° | 109.5° |
| N2 | C9 | H13 | 109.5° | 109.4° |
| C10 | S1 | O3 | 113.7° | 110.5° |
| C10 | S1 | O4 | 108.8° | 110.6° |
| C10 | S1 | N2 | 111.5° | 104.5° |
| S1 | C10 | H14 | 109.5° | 109.5° |
| S1 | C10 | H15 | 109.5° | 109.5° |
| S1 | C10 | H16 | 109.5° | 109.5° |
| O1 | C14 | C16 | 122.3° | 120.0° |
| O1 | C14 | N1 | 121.7° | 120.0° |
| O2 | C15 | C17 | 119.9° | 120.0° |
| O2 | C15 | N3 | 125.5° | 120.0° |
| O3 | S1 | O4 | 109.3° | 121.0° |
| O3 | S1 | N2 | 104.6° | 104.3° |
| O4 | S1 | N2 | 108.8° | 104.3° |
| C16 | C11 | C17 | 117.5° | 119.8° |
| C11 | C16 | C12 | 121.1° | 119.9° |
| C11 | C16 | C14 | 119.4° | 120.0° |
| C16 | C11 | H17 | 121.3° | 120.1° |
| C11 | C17 | C13 | 123.4° | 119.9° |
| C11 | C17 | C15 | 117.7° | 120.0° |
| C17 | C11 | H17 | 121.2° | 120.1° |
| C16 | C12 | C18 | 119.1° | 120.1° |
| C12 | C16 | C14 | 119.5° | 120.0° |
| C16 | C12 | H18 | 120.5° | 120.0° |
| C12 | C18 | C13 | 121.3° | 120.1° |
| C12 | C18 | N2 | 120.0° | 120.0° |
| C18 | C12 | H18 | 120.5° | 119.9° |
| C17 | C13 | C18 | 117.5° | 120.1° |
| C13 | C17 | C15 | 118.8° | 120.0° |
| C17 | C13 | H19 | 121.3° | 119.9° |
| C13 | C18 | N2 | 118.7° | 119.9° |
| C18 | C13 | H19 | 121.2° | 120.0° |
| C16 | C14 | N1 | 115.9° | 120.0° |
| C17 | C15 | N3 | 114.6° | 120.0° |
| C18 | N2 | S1 | 119.1° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H13 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H16 | 109.4° | 109.5° |
| H15 | C10 | H16 | 109.4° | 109.4° |
| C19 | N3 | H20 | 121.3° | 120.0° |
| N3 | C19 | C20 | 111.2° | 109.5° |
| N3 | C19 | C27 | 107.1° | 109.5° |
| N3 | C19 | H21 | 108.7° | 109.4° |
| C19 | N3 | C15 | 117.4° | 120.0° |
| H20 | N3 | C15 | 121.3° | 120.0° |
| C20 | C19 | C27 | 114.3° | 109.5° |
| C20 | C19 | H21 | 107.8° | 109.5° |
| C19 | C20 | C21 | 110.8° | 109.4° |
| C19 | C20 | H22 | 109.2° | 109.4° |
| C19 | C20 | H23 | 109.2° | 109.5° |
| C27 | C19 | H21 | 107.7° | 109.5° |
| C19 | C27 | O5 | 115.3° | 109.5° |
| C19 | C27 | C28 | 114.9° | 109.5° |
| C19 | C27 | H29 | 103.0° | 109.5° |
| C21 | C20 | H22 | 109.1° | 109.4° |
| C21 | C20 | H23 | 109.1° | 109.5° |
| C20 | C21 | C22 | 120.9° | 120.0° |
| C20 | C21 | C23 | 120.5° | 120.0° |
| H22 | C20 | H23 | 109.4° | 109.5° |
| C22 | C21 | C23 | 118.6° | 120.0° |
| C21 | C22 | C24 | 119.9° | 120.0° |
| C21 | C22 | H24 | 120.0° | 120.0° |
| C21 | C23 | C25 | 120.9° | 120.0° |
| C21 | C23 | H25 | 119.6° | 120.0° |
| C24 | C22 | H24 | 120.1° | 120.0° |
| C22 | C24 | C26 | 121.4° | 120.0° |
| C22 | C24 | H26 | 119.3° | 120.0° |
| C25 | C23 | H25 | 119.5° | 120.0° |
| C23 | C25 | C26 | 120.1° | 120.0° |
| C23 | C25 | H27 | 119.9° | 120.0° |
| C26 | C24 | H26 | 119.3° | 120.0° |
| C24 | C26 | C25 | 119.1° | 120.0° |
| C24 | C26 | H28 | 120.4° | 120.0° |
| C26 | C25 | H27 | 119.9° | 120.0° |
| C25 | C26 | H28 | 120.5° | 120.0° |
| O5 | C27 | C28 | 113.8° | 109.5° |
| O5 | C27 | H29 | 104.5° | 109.4° |
| C27 | O5 | H30 | 109.5° | 114.0° |
| C28 | C27 | H29 | 103.2° | 109.5° |
| C27 | C28 | C29 | 110.7° | 109.5° |
| C27 | C28 | H31 | 109.2° | 109.5° |
| C27 | C28 | H32 | 109.2° | 109.5° |
| C29 | C28 | H31 | 109.2° | 109.5° |
| C29 | C28 | H32 | 109.2° | 109.4° |
| C28 | C29 | O6 | 121.4° | 120.0° |
| C28 | C29 | N4 | 119.1° | 120.0° |
| H31 | C28 | H32 | 109.5° | 109.5° |
| O6 | C29 | N4 | 119.5° | 120.0° |
| C30 | N4 | H33 | 122.6° | 120.0° |
| N4 | C30 | C31 | 107.1° | 109.5° |
| N4 | C30 | C32 | 111.9° | 109.5° |
| N4 | C30 | H34 | 108.9° | 109.5° |
| C30 | N4 | C29 | 114.8° | 120.0° |
| H33 | N4 | C29 | 122.6° | 119.9° |
| C31 | C30 | C32 | 112.1° | 109.5° |
| C31 | C30 | H34 | 108.4° | 109.5° |
| C30 | C31 | O7 | 120.6° | 120.0° |
| C30 | C31 | N5 | 119.3° | 120.0° |
| C32 | C30 | H34 | 108.4° | 109.4° |
| C30 | C32 | C33 | 110.7° | 109.4° |
| C30 | C32 | H35 | 109.1° | 109.4° |
| C30 | C32 | H36 | 109.1° | 109.5° |
| O7 | C31 | N5 | 120.0° | 119.9° |
| C33 | C32 | H35 | 109.2° | 109.5° |
| C33 | C32 | H36 | 109.1° | 109.5° |
| C32 | C33 | C34 | 108.0° | 109.5° |
| C32 | C33 | C35 | 107.5° | 109.5° |
| C32 | C33 | H37 | 110.5° | 109.5° |
| H35 | C32 | H36 | 109.5° | 109.5° |
| C34 | C33 | C35 | 108.7° | 109.4° |
| C34 | C33 | H37 | 111.0° | 109.4° |
| C33 | C34 | H38 | 109.5° | 109.5° |
| C33 | C34 | H39 | 109.5° | 109.5° |
| C33 | C34 | H40 | 109.5° | 109.5° |
| C35 | C33 | H37 | 111.0° | 109.5° |
| C33 | C35 | H41 | 109.5° | 109.4° |
| C33 | C35 | H42 | 109.4° | 109.5° |
| C33 | C35 | H43 | 109.5° | 109.5° |
| H38 | C34 | H39 | 109.4° | 109.5° |
| H38 | C34 | H40 | 109.5° | 109.5° |
| H39 | C34 | H40 | 109.5° | 109.5° |
| H41 | C35 | H42 | 109.4° | 109.5° |
| H41 | C35 | H43 | 109.5° | 109.4° |
| H42 | C35 | H43 | 109.5° | 109.5° |
| C36 | N5 | H44 | 120.6° | 120.0° |
| N5 | C36 | C37 | 110.8° | 109.5° |
| N5 | C36 | C38 | 108.0° | 109.5° |
| N5 | C36 | H45 | 110.3° | 109.4° |
| C36 | N5 | C31 | 118.8° | 120.1° |
| H44 | N5 | C31 | 120.6° | 120.0° |
| C37 | C36 | C38 | 108.0° | 109.5° |
| C37 | C36 | H45 | 109.7° | 109.4° |
| C36 | C37 | O8 | 120.1° | 120.0° |
| C36 | C37 | N6 | 122.0° | 120.0° |
| C38 | C36 | H45 | 109.9° | 109.5° |
| C36 | C38 | H46 | 109.5° | 109.4° |
| C36 | C38 | H47 | 109.5° | 109.5° |
| C36 | C38 | H48 | 109.5° | 109.4° |
| O8 | C37 | N6 | 117.9° | 120.0° |
| H46 | C38 | H47 | 109.4° | 109.5° |
| H46 | C38 | H48 | 109.5° | 109.5° |
| H47 | C38 | H48 | 109.5° | 109.5° |
| C39 | N6 | C48 | 121.3° | 120.0° |
| N6 | C39 | C40 | 111.9° | 109.5° |
| N6 | C39 | C41 | 111.9° | 109.5° |
| N6 | C39 | H49 | 107.2° | 109.4° |
| C39 | N6 | C37 | 116.5° | 120.0° |
| N6 | C48 | H57 | 109.5° | 109.5° |
| N6 | C48 | H58 | 109.5° | 109.4° |
| N6 | C48 | H59 | 109.5° | 109.4° |
| C48 | N6 | C37 | 122.2° | 120.0° |
| C40 | C39 | C41 | 112.2° | 109.5° |
| C40 | C39 | H49 | 106.8° | 109.5° |
| C39 | C40 | O9 | 121.2° | 120.0° |
| C39 | C40 | N7 | 120.8° | 120.0° |
| C41 | C39 | H49 | 106.4° | 109.5° |
| C39 | C41 | C42 | 112.1° | 109.5° |
| C39 | C41 | H50 | 108.8° | 109.5° |
| C39 | C41 | H51 | 108.8° | 109.4° |
| O9 | C40 | N7 | 118.0° | 120.0° |
| C42 | C41 | H50 | 108.8° | 109.5° |
| C42 | C41 | H51 | 108.8° | 109.5° |
| C41 | C42 | C43 | 119.4° | 120.0° |
| C41 | C42 | C44 | 120.6° | 120.0° |
| H50 | C41 | H51 | 109.5° | 109.5° |
| C43 | C42 | C44 | 120.1° | 120.0° |
| C42 | C43 | C45 | 119.4° | 120.0° |
| C42 | C43 | H52 | 120.3° | 120.0° |
| C42 | C44 | C46 | 121.0° | 120.0° |
| C42 | C44 | H53 | 119.5° | 120.0° |
| C45 | C43 | H52 | 120.3° | 120.0° |
| C43 | C45 | C47 | 120.2° | 120.0° |
| C43 | C45 | H54 | 119.9° | 120.0° |
| C46 | C44 | H53 | 119.5° | 120.0° |
| C44 | C46 | C47 | 119.2° | 120.0° |
| C44 | C46 | H55 | 120.4° | 119.9° |
| C47 | C45 | H54 | 119.9° | 120.0° |
| C45 | C47 | C46 | 120.2° | 120.0° |
| C45 | C47 | H56 | 119.9° | 120.0° |
| C47 | C46 | H55 | 120.4° | 120.0° |
| C46 | C47 | H56 | 119.9° | 120.0° |
| H57 | C48 | H58 | 109.5° | 109.5° |
| H57 | C48 | H59 | 109.5° | 109.5° |
| H58 | C48 | H59 | 109.5° | 109.4° |
| C49 | O11 | C53 | 121.1° | 117.0° |
| O11 | C49 | H60 | 109.5° | 109.5° |
| O11 | C49 | H61 | 109.5° | 109.5° |
| O11 | C49 | H62 | 109.5° | 109.5° |
| O10 | C53 | O11 | 119.3° | 120.0° |
| O10 | C53 | C54 | 117.3° | 120.0° |
| C51 | C50 | C52 | 106.5° | 101.6° |
| C50 | C51 | C54 | 106.1° | 103.0° |
| C51 | C50 | H63 | 110.2° | 111.0° |
| C51 | C50 | H64 | 110.2° | 111.0° |
| C50 | C51 | H65 | 110.3° | 110.7° |
| C50 | C51 | H66 | 110.3° | 110.8° |
| C50 | C52 | N7 | 105.0° | 104.8° |
| C52 | C50 | H63 | 110.2° | 111.0° |
| C52 | C50 | H64 | 110.2° | 111.0° |
| C50 | C52 | H67 | 110.6° | 110.4° |
| C50 | C52 | H68 | 110.6° | 110.4° |
| C51 | C54 | C53 | 113.2° | 109.9° |
| C51 | C54 | N7 | 107.0° | 107.3° |
| C54 | C51 | H65 | 110.3° | 110.7° |
| C54 | C51 | H66 | 110.3° | 110.7° |
| C51 | C54 | H69 | 108.0° | 109.9° |
| C52 | N7 | C54 | 110.1° | 108.7° |
| N7 | C52 | H67 | 110.6° | 110.4° |
| N7 | C52 | H68 | 110.5° | 110.4° |
| C52 | N7 | C40 | 128.0° | 125.6° |
| O11 | C53 | C54 | 118.9° | 120.0° |
| C53 | C54 | N7 | 111.6° | 109.9° |
| C53 | C54 | H69 | 108.1° | 109.9° |
| N7 | C54 | H69 | 108.8° | 109.9° |
| C54 | N7 | C40 | 121.8° | 125.7° |
| H60 | C49 | H61 | 109.4° | 109.4° |
| H60 | C49 | H62 | 109.5° | 109.5° |
| H61 | C49 | H62 | 109.5° | 109.5° |
| H63 | C50 | H64 | 109.5° | 110.9° |
| H65 | C51 | H66 | 109.5° | 110.8° |
| H67 | C52 | H68 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C8 | C7 | C5 | 107.8° | 100.0° |
| C1 | C8 | C7 | C6 | 73.3° | 80.1° |
| C1 | C8 | N1 | C7 | 119.5° | 120.0° |
| C1 | C8 | N1 | H10 | 120.8° | 120.0° |
| C1 | C8 | C7 | H10 | 118.8° | 120.0° |
| C8 | C1 | H1 | H2 | 120.0° | 120.0° |
| C8 | C1 | H1 | H3 | 120.0° | 120.0° |
| C8 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C8 | N1 | H9 | 55.4° | 95.1° |
| C1 | C8 | N1 | C14 | 124.6° | 85.0° |
| C3 | C2 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C5 | H5 | 180.0° | 179.8° |
| C3 | C2 | C4 | C6 | 0.1° | 0.1° |
| C2 | C3 | C5 | C7 | 0.7° | 0.1° |
| C3 | C2 | C4 | H6 | 179.9° | 180.0° |
| C2 | C3 | C5 | H7 | 179.3° | 180.0° |
| C4 | C2 | C3 | C5 | 0.0° | 0.1° |
| C2 | C4 | C6 | H6 | 180.0° | 179.9° |
| C2 | C4 | C6 | C7 | 0.5° | 0.1° |
| C4 | C2 | C3 | H5 | 180.0° | 179.9° |
| C2 | C4 | C6 | H8 | 179.4° | 180.0° |
| C3 | C5 | C7 | H7 | 180.0° | 180.0° |
| C3 | C5 | C7 | C6 | 1.3° | 0.0° |
| C3 | C5 | C7 | C8 | 179.9° | 180.0° |
| C5 | C3 | C2 | H4 | 180.0° | 179.8° |
| C4 | C6 | C7 | C5 | 1.3° | 0.0° |
| C4 | C6 | C7 | H8 | 180.0° | 180.0° |
| C4 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C4 | C2 | H4 | 179.9° | 179.8° |
| C5 | C7 | C6 | C8 | 178.8° | 180.0° |
| C5 | C7 | C8 | N1 | 131.4° | 140.0° |
| C7 | C5 | C3 | H5 | 179.3° | 179.9° |
| C5 | C7 | C6 | H8 | 178.7° | 180.0° |
| C5 | C7 | C8 | H10 | 11.0° | 20.0° |
| C6 | C7 | C8 | N1 | 47.4° | 40.0° |
| C7 | C6 | C4 | H6 | 179.5° | 180.0° |
| C6 | C7 | C5 | H7 | 178.7° | 180.0° |
| C6 | C7 | C8 | H10 | 167.8° | 160.0° |
| N1 | C8 | C7 | H10 | 120.4° | 120.0° |
| N1 | C8 | C1 | H1 | 180.0° | 180.0° |
| N1 | C8 | C1 | H2 | 60.0° | 60.0° |
| N1 | C8 | C1 | H3 | 60.0° | 60.0° |
| C8 | N1 | H9 | C14 | 180.0° | 179.9° |
| C8 | N1 | C14 | O1 | 0.7° | 0.0° |
| C8 | N1 | C14 | C16 | 177.9° | 180.0° |
| C7 | C8 | C1 | H1 | 60.0° | 60.0° |
| C7 | C8 | C1 | H2 | 60.0° | 60.0° |
| C7 | C8 | C1 | H3 | 180.0° | 180.0° |
| C8 | C7 | C5 | H7 | 0.1° | 0.1° |
| C8 | C7 | C6 | H8 | 0.1° | 0.0° |
| C7 | C8 | N1 | H9 | 64.1° | 25.0° |
| C7 | C8 | N1 | C14 | 115.9° | 155.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C8 | H10 | 58.7° | 60.0° |
| H2 | C1 | C8 | H10 | 178.7° | 180.0° |
| H3 | C1 | C8 | H10 | 61.3° | 60.0° |
| H4 | C2 | C3 | H5 | 0.0° | 0.4° |
| H4 | C2 | C4 | H6 | 0.1° | 0.3° |
| H5 | C3 | C5 | H7 | 0.7° | 0.1° |
| H6 | C4 | C6 | H8 | 0.5° | 0.0° |
| H9 | N1 | C8 | H10 | 176.2° | 145.0° |
| H9 | N1 | C14 | O1 | 179.3° | 179.9° |
| H9 | N1 | C14 | C16 | 2.1° | 0.0° |
| H10 | C8 | N1 | C14 | 3.8° | 35.0° |
| C9 | N2 | S1 | C10 | 94.3° | 85.5° |
| C9 | N2 | S1 | O3 | 29.0° | 30.6° |
| C9 | N2 | S1 | O4 | 145.7° | 158.4° |
| C9 | N2 | C18 | C12 | 145.7° | 56.2° |
| C9 | N2 | C18 | C13 | 34.4° | 123.8° |
| C9 | N2 | C18 | S1 | 178.5° | 180.0° |
| N2 | C9 | H11 | H12 | 120.0° | 120.0° |
| N2 | C9 | H11 | H13 | 120.0° | 120.0° |
| N2 | C9 | H12 | H13 | 120.0° | 120.0° |
| C10 | S1 | O3 | O4 | 121.7° | 131.5° |
| C10 | S1 | O3 | N2 | 121.9° | 111.8° |
| C10 | S1 | O4 | N2 | 121.7° | 111.8° |
| C10 | S1 | N2 | C18 | 87.2° | 94.5° |
| S1 | C10 | H14 | H15 | 120.0° | 120.0° |
| S1 | C10 | H14 | H16 | 120.0° | 120.0° |
| S1 | C10 | H15 | H16 | 120.0° | 120.0° |
| O1 | C14 | C16 | C11 | 138.5° | 180.0° |
| O1 | C14 | C16 | C12 | 44.2° | 0.0° |
| O1 | C14 | C16 | N1 | 178.6° | 180.0° |
| O2 | C15 | C17 | C11 | 145.9° | 180.0° |
| O2 | C15 | C17 | C13 | 34.5° | 0.0° |
| O2 | C15 | C17 | N3 | 179.5° | 180.0° |
| O2 | C15 | N3 | C19 | 0.5° | 0.0° |
| O2 | C15 | N3 | H20 | 179.4° | 180.0° |
| O3 | S1 | O4 | N2 | 113.7° | 116.8° |
| O3 | S1 | N2 | C18 | 149.5° | 149.4° |
| O3 | S1 | C10 | H14 | 180.0° | 51.6° |
| O3 | S1 | C10 | H15 | 60.0° | 171.6° |
| O3 | S1 | C10 | H16 | 60.0° | 68.4° |
| O4 | S1 | N2 | C18 | 32.8° | 21.6° |
| O4 | S1 | C10 | H14 | 58.0° | 171.7° |
| O4 | S1 | C10 | H15 | 178.0° | 51.7° |
| O4 | S1 | C10 | H16 | 62.0° | 68.3° |
| C16 | C11 | C17 | H17 | 180.0° | 179.7° |
| C11 | C16 | C12 | C14 | 177.2° | 180.0° |
| C11 | C16 | C12 | C18 | 1.9° | 0.0° |
| C16 | C11 | C17 | C13 | 1.3° | 0.0° |
| C16 | C11 | C17 | C15 | 179.1° | 180.0° |
| C11 | C16 | C12 | H18 | 178.1° | 180.0° |
| C11 | C16 | C14 | N1 | 42.9° | 0.0° |
| C17 | C11 | C16 | C12 | 2.0° | 0.0° |
| C11 | C17 | C13 | C15 | 179.6° | 180.0° |
| C11 | C17 | C13 | C18 | 0.4° | 0.0° |
| C17 | C11 | C16 | C14 | 179.3° | 180.0° |
| C11 | C17 | C13 | H19 | 179.6° | 180.0° |
| C11 | C17 | C15 | N3 | 33.6° | 0.0° |
| C16 | C12 | C18 | H18 | 180.0° | 180.0° |
| C16 | C12 | C18 | C13 | 1.0° | 0.0° |
| C16 | C12 | C18 | N2 | 179.2° | 180.0° |
| C12 | C16 | C11 | H17 | 178.0° | 179.7° |
| C12 | C16 | C14 | N1 | 134.4° | 180.0° |
| C12 | C18 | C13 | C17 | 0.3° | 0.0° |
| C12 | C18 | C13 | N2 | 179.8° | 180.0° |
| C18 | C12 | C16 | C14 | 179.1° | 180.0° |
| C12 | C18 | N2 | S1 | 35.8° | 123.8° |
| C12 | C18 | C13 | H19 | 179.7° | 179.9° |
| C17 | C13 | C18 | H19 | 180.0° | 180.0° |
| C17 | C13 | C18 | N2 | 179.9° | 180.0° |
| C13 | C17 | C11 | H17 | 178.7° | 179.7° |
| C13 | C17 | C15 | N3 | 146.0° | 180.0° |
| C18 | C13 | C17 | C15 | 180.0° | 180.0° |
| C13 | C18 | N2 | S1 | 144.1° | 56.2° |
| C13 | C18 | C12 | H18 | 179.0° | 180.0° |
| C14 | C16 | C11 | H17 | 0.7° | 0.3° |
| C14 | C16 | C12 | H18 | 0.9° | 0.0° |
| C15 | C17 | C11 | H17 | 0.9° | 0.3° |
| C15 | C17 | C13 | H19 | 0.0° | 0.0° |
| C17 | C15 | N3 | C19 | 178.9° | 180.0° |
| C17 | C15 | N3 | H20 | 1.1° | 0.0° |
| C18 | N2 | C9 | H11 | 180.0° | 90.0° |
| C18 | N2 | C9 | H12 | 60.0° | 149.9° |
| C18 | N2 | C9 | H13 | 60.0° | 30.0° |
| N2 | C18 | C12 | H18 | 0.8° | 0.0° |
| N2 | C18 | C13 | H19 | 0.1° | 0.1° |
| S1 | N2 | C9 | H11 | 1.5° | 90.0° |
| S1 | N2 | C9 | H12 | 121.5° | 30.0° |
| S1 | N2 | C9 | H13 | 118.5° | 150.0° |
| N2 | S1 | C10 | H14 | 62.0° | 60.0° |
| N2 | S1 | C10 | H15 | 58.0° | 60.0° |
| N2 | S1 | C10 | H16 | 178.0° | 180.0° |
| H11 | C9 | H12 | H13 | 120.0° | 120.0° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| C19 | N3 | H20 | C15 | 180.0° | 180.0° |
| N3 | C19 | C20 | C27 | 121.4° | 120.0° |
| N3 | C19 | C20 | H21 | 119.0° | 119.9° |
| N3 | C19 | C27 | H21 | 116.7° | 120.0° |
| N3 | C19 | C20 | C21 | 19.1° | 64.9° |
| N3 | C19 | C20 | H22 | 101.1° | 55.0° |
| N3 | C19 | C20 | H23 | 139.3° | 175.0° |
| N3 | C19 | C27 | O5 | 41.7° | 60.0° |
| N3 | C19 | C27 | C28 | 93.8° | 60.0° |
| N3 | C19 | C27 | H29 | 154.9° | 180.0° |
| H20 | N3 | C19 | C20 | 51.9° | 95.0° |
| H20 | N3 | C19 | C27 | 73.5° | 25.0° |
| H20 | N3 | C19 | H21 | 170.5° | 145.0° |
| C20 | C19 | C27 | H21 | 119.7° | 120.0° |
| C19 | C20 | C21 | H22 | 120.2° | 119.9° |
| C19 | C20 | C21 | H23 | 120.2° | 120.0° |
| C19 | C20 | H22 | H23 | 119.4° | 120.0° |
| C19 | C20 | C21 | C22 | 63.7° | 90.0° |
| C19 | C20 | C21 | C23 | 116.3° | 90.3° |
| C20 | C19 | C27 | O5 | 81.9° | 60.0° |
| C20 | C19 | C27 | C28 | 142.6° | 180.0° |
| C20 | C19 | C27 | H29 | 31.2° | 60.0° |
| C20 | C19 | N3 | C15 | 128.1° | 85.0° |
| C27 | C19 | C20 | C21 | 140.5° | 175.0° |
| C27 | C19 | C20 | H22 | 20.3° | 65.1° |
| C27 | C19 | C20 | H23 | 99.3° | 55.0° |
| C19 | C27 | O5 | C28 | 135.9° | 120.0° |
| C19 | C27 | O5 | H29 | 112.3° | 120.0° |
| C19 | C27 | C28 | H29 | 111.3° | 120.1° |
| C19 | C27 | O5 | H30 | 180.0° | 60.0° |
| C19 | C27 | C28 | C29 | 59.4° | 175.0° |
| C19 | C27 | C28 | H31 | 179.5° | 65.0° |
| C19 | C27 | C28 | H32 | 60.8° | 55.0° |
| C27 | C19 | N3 | C15 | 106.5° | 155.0° |
| H21 | C19 | C20 | C21 | 99.9° | 55.0° |
| H21 | C19 | C20 | H22 | 139.9° | 174.9° |
| H21 | C19 | C20 | H23 | 20.3° | 65.0° |
| H21 | C19 | C27 | O5 | 158.4° | 180.0° |
| H21 | C19 | C27 | C28 | 23.0° | 60.0° |
| H21 | C19 | C27 | H29 | 88.4° | 60.0° |
| H21 | C19 | N3 | C15 | 9.6° | 35.0° |
| C21 | C20 | H22 | H23 | 119.4° | 120.1° |
| C20 | C21 | C22 | C23 | 180.0° | 179.7° |
| C20 | C21 | C22 | C24 | 179.9° | 180.0° |
| C20 | C21 | C22 | H24 | 0.1° | 0.0° |
| C20 | C21 | C23 | C25 | 179.9° | 180.0° |
| C20 | C21 | C23 | H25 | 0.1° | 0.1° |
| H22 | C20 | C21 | C22 | 176.1° | 29.9° |
| H22 | C20 | C21 | C23 | 3.9° | 149.7° |
| H23 | C20 | C21 | C22 | 56.6° | 150.0° |
| H23 | C20 | C21 | C23 | 123.5° | 29.7° |
| C21 | C22 | C24 | H24 | 180.0° | 180.0° |
| C22 | C21 | C23 | C25 | 0.1° | 0.3° |
| C22 | C21 | C23 | H25 | 179.9° | 179.7° |
| C21 | C22 | C24 | C26 | 0.2° | 0.0° |
| C21 | C22 | C24 | H26 | 179.8° | 179.9° |
| C23 | C21 | C22 | C24 | 0.1° | 0.3° |
| C23 | C21 | C22 | H24 | 179.9° | 179.7° |
| C21 | C23 | C25 | H25 | 180.0° | 179.9° |
| C21 | C23 | C25 | C26 | 0.1° | 0.1° |
| C21 | C23 | C25 | H27 | 179.8° | 180.0° |
| C22 | C24 | C26 | H26 | 180.0° | 180.0° |
| C22 | C24 | C26 | C25 | 0.3° | 0.2° |
| C22 | C24 | C26 | H28 | 179.7° | 179.9° |
| H24 | C22 | C24 | C26 | 179.8° | 180.0° |
| H24 | C22 | C24 | H26 | 0.2° | 0.1° |
| C23 | C25 | C26 | C24 | 0.2° | 0.2° |
| C23 | C25 | C26 | H27 | 180.0° | 179.9° |
| C23 | C25 | C26 | H28 | 179.8° | 180.0° |
| H25 | C23 | C25 | C26 | 179.8° | 180.0° |
| H25 | C23 | C25 | H27 | 0.2° | 0.1° |
| C24 | C26 | C25 | H28 | 180.0° | 179.8° |
| C24 | C26 | C25 | H27 | 179.8° | 179.7° |
| H26 | C24 | C26 | C25 | 179.8° | 179.8° |
| H26 | C24 | C26 | H28 | 0.3° | 0.0° |
| H27 | C25 | C26 | H28 | 0.2° | 0.1° |
| O5 | C27 | C28 | H29 | 112.6° | 119.9° |
| O5 | C27 | C28 | C29 | 164.6° | 65.0° |
| O5 | C27 | C28 | H31 | 44.4° | 55.0° |
| O5 | C27 | C28 | H32 | 75.3° | 175.0° |
| C28 | C27 | O5 | H30 | 44.1° | 60.0° |
| C27 | C28 | C29 | H31 | 120.2° | 120.0° |
| C27 | C28 | C29 | H32 | 120.2° | 120.0° |
| C27 | C28 | H31 | H32 | 119.5° | 120.0° |
| C27 | C28 | C29 | O6 | 90.9° | 0.0° |
| C27 | C28 | C29 | N4 | 90.5° | 180.0° |
| H29 | C27 | O5 | H30 | 67.7° | 180.0° |
| H29 | C27 | C28 | C29 | 51.9° | 54.9° |
| H29 | C27 | C28 | H31 | 68.2° | 174.9° |
| H29 | C27 | C28 | H32 | 172.1° | 65.0° |
| C29 | C28 | H31 | H32 | 119.4° | 120.0° |
| C28 | C29 | O6 | N4 | 178.6° | 180.0° |
| C28 | C29 | N4 | C30 | 178.5° | 180.0° |
| C28 | C29 | N4 | H33 | 1.5° | 0.0° |
| H31 | C28 | C29 | O6 | 148.9° | 120.0° |
| H31 | C28 | C29 | N4 | 29.7° | 60.0° |
| H32 | C28 | C29 | O6 | 29.3° | 120.0° |
| H32 | C28 | C29 | N4 | 149.3° | 60.0° |
| O6 | C29 | N4 | C30 | 0.2° | 0.0° |
| O6 | C29 | N4 | H33 | 179.8° | 180.0° |
| C30 | N4 | H33 | C29 | 180.0° | 180.0° |
| N4 | C30 | C31 | C32 | 123.1° | 120.0° |
| N4 | C30 | C31 | H34 | 117.4° | 120.0° |
| N4 | C30 | C32 | H34 | 120.2° | 120.0° |
| N4 | C30 | C31 | O7 | 26.6° | 0.0° |
| N4 | C30 | C32 | C33 | 166.5° | 65.0° |
| N4 | C30 | C32 | H35 | 73.3° | 55.0° |
| N4 | C30 | C32 | H36 | 46.4° | 175.0° |
| N4 | C30 | C31 | N5 | 152.7° | 180.0° |
| H33 | N4 | C30 | C31 | 119.7° | 25.0° |
| H33 | N4 | C30 | C32 | 3.5° | 95.0° |
| H33 | N4 | C30 | H34 | 123.3° | 145.1° |
| C31 | C30 | C32 | H34 | 119.5° | 120.0° |
| C30 | C31 | O7 | N5 | 179.3° | 180.0° |
| C31 | C30 | C32 | C33 | 46.2° | 175.0° |
| C31 | C30 | C32 | H35 | 166.4° | 65.1° |
| C31 | C30 | C32 | H36 | 73.9° | 55.0° |
| C30 | C31 | N5 | C36 | 178.9° | 180.0° |
| C30 | C31 | N5 | H44 | 1.0° | 0.0° |
| C31 | C30 | N4 | C29 | 60.3° | 155.0° |
| C32 | C30 | C31 | O7 | 96.5° | 120.0° |
| C30 | C32 | C33 | H35 | 120.2° | 119.9° |
| C30 | C32 | C33 | H36 | 120.2° | 120.0° |
| C30 | C32 | H35 | H36 | 119.4° | 120.0° |
| C30 | C32 | C33 | C34 | 88.7° | 175.0° |
| C30 | C32 | C33 | C35 | 154.2° | 65.0° |
| C30 | C32 | C33 | H37 | 32.8° | 55.0° |
| C32 | C30 | N4 | C29 | 176.5° | 85.0° |
| C32 | C30 | C31 | N5 | 84.2° | 60.0° |
| H34 | C30 | C31 | O7 | 143.9° | 120.1° |
| H34 | C30 | C32 | C33 | 73.3° | 55.0° |
| H34 | C30 | C32 | H35 | 46.9° | 175.0° |
| H34 | C30 | C32 | H36 | 166.5° | 65.0° |
| H34 | C30 | N4 | C29 | 56.7° | 34.9° |
| H34 | C30 | C31 | N5 | 35.4° | 60.0° |
| O7 | C31 | N5 | C36 | 1.8° | 0.1° |
| O7 | C31 | N5 | H44 | 178.2° | 180.0° |
| C33 | C32 | H35 | H36 | 119.4° | 120.1° |
| C32 | C33 | C34 | C35 | 116.4° | 120.0° |
| C32 | C33 | C34 | H37 | 121.2° | 120.0° |
| C32 | C33 | C35 | H37 | 121.0° | 120.1° |
| C32 | C33 | C34 | H38 | 180.0° | 60.0° |
| C32 | C33 | C34 | H39 | 60.0° | 180.0° |
| C32 | C33 | C34 | H40 | 60.0° | 60.0° |
| C32 | C33 | C35 | H41 | 180.0° | 60.0° |
| C32 | C33 | C35 | H42 | 60.0° | 180.0° |
| C32 | C33 | C35 | H43 | 60.0° | 59.9° |
| H35 | C32 | C33 | C34 | 31.5° | 55.0° |
| H35 | C32 | C33 | C35 | 85.7° | 175.0° |
| H35 | C32 | C33 | H37 | 153.0° | 64.9° |
| H36 | C32 | C33 | C34 | 151.1° | 65.0° |
| H36 | C32 | C33 | C35 | 34.0° | 54.9° |
| H36 | C32 | C33 | H37 | 87.3° | 175.0° |
| C34 | C33 | C35 | H37 | 122.3° | 119.9° |
| C33 | C34 | H38 | H39 | 120.0° | 120.0° |
| C33 | C34 | H38 | H40 | 120.0° | 120.0° |
| C33 | C34 | H39 | H40 | 120.0° | 120.0° |
| C34 | C33 | C35 | H41 | 63.3° | 180.0° |
| C34 | C33 | C35 | H42 | 56.7° | 60.0° |
| C34 | C33 | C35 | H43 | 176.7° | 60.1° |
| C35 | C33 | C34 | H38 | 63.6° | 60.0° |
| C35 | C33 | C34 | H39 | 176.4° | 60.0° |
| C35 | C33 | C34 | H40 | 56.4° | 180.0° |
| C33 | C35 | H41 | H42 | 120.0° | 120.0° |
| C33 | C35 | H41 | H43 | 120.0° | 119.9° |
| C33 | C35 | H42 | H43 | 120.0° | 120.0° |
| H37 | C33 | C34 | H38 | 58.8° | 180.0° |
| H37 | C33 | C34 | H39 | 61.2° | 60.0° |
| H37 | C33 | C34 | H40 | 178.8° | 60.0° |
| H37 | C33 | C35 | H41 | 59.1° | 60.1° |
| H37 | C33 | C35 | H42 | 179.0° | 59.9° |
| H37 | C33 | C35 | H43 | 61.0° | 180.0° |
| H38 | C34 | H39 | H40 | 120.0° | 120.0° |
| H41 | C35 | H42 | H43 | 120.0° | 120.0° |
| C36 | N5 | H44 | C31 | 180.0° | 180.0° |
| N5 | C36 | C37 | C38 | 118.1° | 120.1° |
| N5 | C36 | C37 | H45 | 122.1° | 120.0° |
| N5 | C36 | C38 | H45 | 120.4° | 120.0° |
| N5 | C36 | C37 | O8 | 32.7° | 0.1° |
| N5 | C36 | C38 | H46 | 180.0° | 60.0° |
| N5 | C36 | C38 | H47 | 60.0° | 179.9° |
| N5 | C36 | C38 | H48 | 60.0° | 59.9° |
| N5 | C36 | C37 | N6 | 147.8° | 180.0° |
| H44 | N5 | C36 | C37 | 60.3° | 25.1° |
| H44 | N5 | C36 | C38 | 57.9° | 95.0° |
| H44 | N5 | C36 | H45 | 177.9° | 145.0° |
| C37 | C36 | C38 | H45 | 119.7° | 119.9° |
| C36 | C37 | O8 | N6 | 179.5° | 179.9° |
| C37 | C36 | C38 | H46 | 60.1° | 60.0° |
| C37 | C36 | C38 | H47 | 179.9° | 60.0° |
| C37 | C36 | C38 | H48 | 59.9° | 180.0° |
| C36 | C37 | N6 | C39 | 178.4° | 179.9° |
| C36 | C37 | N6 | C48 | 0.2° | 0.0° |
| C37 | C36 | N5 | C31 | 119.7° | 155.0° |
| C38 | C36 | C37 | O8 | 85.4° | 120.0° |
| C36 | C38 | H46 | H47 | 120.0° | 120.0° |
| C36 | C38 | H46 | H48 | 120.0° | 119.9° |
| C36 | C38 | H47 | H48 | 120.0° | 120.0° |
| C38 | C36 | N5 | C31 | 122.2° | 85.0° |
| C38 | C36 | C37 | N6 | 94.1° | 59.9° |
| H45 | C36 | C37 | O8 | 154.8° | 120.0° |
| H45 | C36 | C38 | H46 | 59.6° | 180.0° |
| H45 | C36 | C38 | H47 | 60.4° | 60.0° |
| H45 | C36 | C38 | H48 | 179.6° | 60.0° |
| H45 | C36 | N5 | C31 | 2.1° | 35.0° |
| H45 | C36 | C37 | N6 | 25.6° | 60.0° |
| O8 | C37 | N6 | C39 | 1.1° | 0.0° |
| O8 | C37 | N6 | C48 | 179.3° | 179.9° |
| H46 | C38 | H47 | H48 | 120.0° | 120.0° |
| C39 | N6 | C48 | C37 | 178.1° | 179.9° |
| N6 | C39 | C40 | C41 | 126.9° | 120.1° |
| N6 | C39 | C40 | H49 | 117.0° | 119.9° |
| N6 | C39 | C41 | H49 | 116.7° | 119.9° |
| N6 | C39 | C40 | O9 | 110.4° | 18.2° |
| N6 | C39 | C41 | C42 | 65.7° | 64.5° |
| N6 | C39 | C41 | H50 | 173.9° | 175.4° |
| N6 | C39 | C41 | H51 | 54.7° | 55.5° |
| C39 | N6 | C48 | H57 | 180.0° | 90.0° |
| C39 | N6 | C48 | H58 | 60.0° | 30.1° |
| C39 | N6 | C48 | H59 | 60.0° | 150.0° |
| N6 | C39 | C40 | N7 | 70.4° | 161.7° |
| C48 | N6 | C39 | C40 | 56.1° | 60.1° |
| C48 | N6 | C39 | C41 | 70.9° | 60.0° |
| C48 | N6 | C39 | H49 | 172.9° | 180.0° |
| N6 | C48 | H57 | H58 | 120.0° | 120.0° |
| N6 | C48 | H57 | H59 | 120.0° | 120.0° |
| N6 | C48 | H58 | H59 | 120.0° | 119.9° |
| C40 | C39 | C41 | H49 | 116.4° | 120.0° |
| C39 | C40 | O9 | N7 | 179.2° | 180.0° |
| C40 | C39 | C41 | C42 | 167.5° | 175.5° |
| C40 | C39 | C41 | H50 | 47.1° | 55.4° |
| C40 | C39 | C41 | H51 | 72.1° | 64.5° |
| C39 | C40 | N7 | C52 | 0.0° | 4.7° |
| C39 | C40 | N7 | C54 | 179.3° | 175.4° |
| C40 | C39 | N6 | C37 | 125.7° | 120.0° |
| C41 | C39 | C40 | O9 | 16.4° | 101.8° |
| C39 | C41 | C42 | H50 | 120.4° | 120.0° |
| C39 | C41 | C42 | H51 | 120.4° | 119.9° |
| C39 | C41 | H50 | H51 | 118.8° | 119.9° |
| C39 | C41 | C42 | C43 | 81.3° | 90.1° |
| C39 | C41 | C42 | C44 | 99.0° | 90.3° |
| C41 | C39 | N6 | C37 | 107.3° | 120.0° |
| C41 | C39 | C40 | N7 | 162.7° | 78.2° |
| H49 | C39 | C40 | O9 | 132.6° | 138.2° |
| H49 | C39 | C41 | C42 | 51.1° | 55.4° |
| H49 | C39 | C41 | H50 | 69.3° | 64.6° |
| H49 | C39 | C41 | H51 | 171.5° | 175.4° |
| H49 | C39 | N6 | C37 | 9.0° | 0.0° |
| H49 | C39 | C40 | N7 | 46.6° | 41.8° |
| O9 | C40 | N7 | C52 | 179.2° | 175.3° |
| O9 | C40 | N7 | C54 | 0.1° | 4.6° |
| C42 | C41 | H50 | H51 | 118.8° | 120.1° |
| C41 | C42 | C43 | C44 | 179.6° | 179.6° |
| C41 | C42 | C43 | C45 | 179.9° | 180.0° |
| C41 | C42 | C43 | H52 | 0.1° | 0.1° |
| C41 | C42 | C44 | C46 | 179.9° | 179.9° |
| C41 | C42 | C44 | H53 | 0.1° | 0.0° |
| H50 | C41 | C42 | C43 | 39.1° | 30.0° |
| H50 | C41 | C42 | C44 | 140.6° | 149.7° |
| H51 | C41 | C42 | C43 | 158.3° | 150.0° |
| H51 | C41 | C42 | C44 | 21.4° | 29.6° |
| C42 | C43 | C45 | H52 | 180.0° | 179.9° |
| C43 | C42 | C44 | C46 | 0.2° | 0.3° |
| C43 | C42 | C44 | H53 | 179.8° | 179.7° |
| C42 | C43 | C45 | C47 | 0.6° | 0.1° |
| C42 | C43 | C45 | H54 | 179.4° | 180.0° |
| C44 | C42 | C43 | C45 | 0.4° | 0.4° |
| C44 | C42 | C43 | H52 | 179.5° | 179.8° |
| C42 | C44 | C46 | H53 | 180.0° | 180.0° |
| C42 | C44 | C46 | C47 | 0.2° | 0.0° |
| C42 | C44 | C46 | H55 | 179.8° | 180.0° |
| C43 | C45 | C47 | H54 | 180.0° | 179.9° |
| C43 | C45 | C47 | C46 | 0.5° | 0.2° |
| C43 | C45 | C47 | H56 | 179.5° | 180.0° |
| H52 | C43 | C45 | C47 | 179.4° | 180.0° |
| H52 | C43 | C45 | H54 | 0.6° | 0.1° |
| C44 | C46 | C47 | C45 | 0.3° | 0.2° |
| C44 | C46 | C47 | H55 | 180.0° | 180.0° |
| C44 | C46 | C47 | H56 | 179.7° | 180.0° |
| H53 | C44 | C46 | C47 | 179.8° | 179.9° |
| H53 | C44 | C46 | H55 | 0.2° | 0.0° |
| C45 | C47 | C46 | H56 | 180.0° | 179.9° |
| C45 | C47 | C46 | H55 | 179.7° | 179.8° |
| H54 | C45 | C47 | C46 | 179.5° | 179.8° |
| H54 | C45 | C47 | H56 | 0.5° | 0.1° |
| H55 | C46 | C47 | H56 | 0.3° | 0.1° |
| H57 | C48 | H58 | H59 | 120.0° | 120.0° |
| H57 | C48 | N6 | C37 | 1.9° | 90.0° |
| H58 | C48 | N6 | C37 | 118.1° | 150.0° |
| H59 | C48 | N6 | C37 | 122.0° | 30.1° |
| C49 | O11 | C53 | O10 | 13.0° | 0.1° |
| C49 | O11 | C53 | C54 | 168.6° | 180.0° |
| O11 | C49 | H60 | H61 | 120.0° | 120.0° |
| O11 | C49 | H60 | H62 | 120.0° | 120.0° |
| O11 | C49 | H61 | H62 | 120.0° | 120.0° |
| O10 | C53 | C54 | C51 | 103.6° | 118.6° |
| O10 | C53 | O11 | C54 | 155.5° | 179.9° |
| O10 | C53 | C54 | N7 | 17.2° | 0.7° |
| O10 | C53 | C54 | H69 | 136.8° | 120.4° |
| C51 | C50 | C52 | H63 | 119.5° | 118.1° |
| C51 | C50 | C52 | H64 | 119.5° | 118.1° |
| C50 | C51 | C54 | H65 | 119.5° | 118.4° |
| C50 | C51 | C54 | H66 | 119.5° | 118.4° |
| C51 | C50 | C52 | N7 | 23.4° | 37.0° |
| C50 | C51 | C54 | C53 | 129.5° | 141.6° |
| C50 | C51 | C54 | N7 | 6.2° | 22.2° |
| C51 | C50 | H63 | H64 | 121.3° | 123.9° |
| C50 | C51 | H65 | H66 | 121.6° | 123.3° |
| C51 | C50 | C52 | H67 | 96.0° | 81.8° |
| C51 | C50 | C52 | H68 | 142.6° | 155.9° |
| C50 | C51 | C54 | H69 | 110.8° | 97.3° |
| C52 | C50 | C51 | C54 | 18.2° | 35.5° |
| C50 | C52 | N7 | H67 | 119.3° | 118.8° |
| C50 | C52 | N7 | H68 | 119.3° | 118.9° |
| C50 | C52 | N7 | C54 | 19.9° | 24.2° |
| C52 | C50 | H63 | H64 | 121.4° | 123.9° |
| C52 | C50 | C51 | H65 | 137.6° | 153.8° |
| C52 | C50 | C51 | H66 | 101.3° | 82.9° |
| C50 | C52 | H67 | H68 | 122.0° | 122.3° |
| C50 | C52 | N7 | C40 | 159.4° | 155.9° |
| C51 | C54 | N7 | C52 | 8.8° | 1.1° |
| C51 | C54 | C53 | O11 | 100.4° | 61.5° |
| C51 | C54 | C53 | N7 | 120.8° | 117.8° |
| C51 | C54 | C53 | H69 | 119.6° | 121.1° |
| C51 | C54 | N7 | H69 | 116.5° | 119.5° |
| C54 | C51 | C50 | H63 | 137.7° | 153.6° |
| C54 | C51 | C50 | H64 | 101.4° | 82.6° |
| C54 | C51 | H65 | H66 | 121.5° | 123.2° |
| C51 | C54 | N7 | C40 | 170.6° | 179.0° |
| C52 | N7 | C54 | C53 | 115.5° | 118.3° |
| C52 | N7 | C54 | C40 | 179.4° | 179.9° |
| N7 | C52 | C50 | H63 | 142.9° | 155.1° |
| N7 | C52 | C50 | H64 | 96.2° | 81.0° |
| N7 | C52 | H67 | H68 | 122.0° | 122.3° |
| C52 | N7 | C54 | H69 | 125.3° | 120.6° |
| O11 | C53 | C54 | N7 | 138.8° | 179.3° |
| C53 | O11 | C49 | H60 | 180.0° | 179.9° |
| C53 | O11 | C49 | H61 | 60.0° | 60.0° |
| C53 | O11 | C49 | H62 | 60.0° | 60.0° |
| O11 | C53 | C54 | H69 | 19.2° | 59.6° |
| C53 | C54 | N7 | H69 | 119.2° | 121.1° |
| C53 | C54 | C51 | H65 | 111.0° | 100.0° |
| C53 | C54 | C51 | H66 | 10.1° | 23.2° |
| C53 | C54 | N7 | C40 | 65.0° | 61.6° |
| N7 | C54 | C51 | H65 | 125.7° | 140.5° |
| N7 | C54 | C51 | H66 | 113.3° | 96.2° |
| C54 | N7 | C52 | H67 | 99.4° | 94.7° |
| C54 | N7 | C52 | H68 | 139.2° | 143.0° |
| H60 | C49 | H61 | H62 | 120.0° | 120.0° |
| H63 | C50 | C51 | H65 | 102.8° | 88.1° |
| H63 | C50 | C51 | H66 | 18.3° | 35.2° |
| H63 | C50 | C52 | H67 | 23.5° | 36.3° |
| H63 | C50 | C52 | H68 | 97.8° | 86.1° |
| H64 | C50 | C51 | H65 | 18.1° | 35.8° |
| H64 | C50 | C51 | H66 | 139.2° | 159.0° |
| H64 | C50 | C52 | H67 | 144.5° | 160.1° |
| H64 | C50 | C52 | H68 | 23.1° | 37.8° |
| H65 | C51 | C54 | H69 | 8.6° | 21.0° |
| H66 | C51 | C54 | H69 | 129.7° | 144.3° |
| H67 | C52 | N7 | C40 | 81.3° | 85.3° |
| H68 | C52 | N7 | C40 | 40.1° | 37.1° |
| H69 | C54 | N7 | C40 | 54.1° | 59.5° |
