J1H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | N20 | sing | 1.47Å | 1.48Å | |
| C16 | N15 | sing | 1.47Å | 1.47Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C24 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| O28 | C27 | doub | 1.22Å | 1.30Å | |
| N15 | C14 | sing | 1.47Å | 1.53Å | |
| N15 | C18 | sing | 1.47Å | 1.52Å | |
| C27 | C26 | sing | 1.47Å | 1.53Å | |
| C27 | N29 | sing | 1.35Å | 1.35Å | |
| C26 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | N20 | sing | 1.39Å | 1.43Å | |
| C21 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| N20 | C19 | sing | 1.47Å | 1.43Å | |
| C14 | C13 | sing | 1.51Å | 1.47Å | |
| O32 | S30 | doub | 1.42Å | 1.48Å | |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| N29 | S30 | sing | 1.66Å | 1.58Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C39 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C33 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| S30 | C33 | sing | 1.76Å | 1.75Å | |
| S30 | O31 | doub | 1.42Å | 1.46Å | |
| C54 | C53 | doub | 1.38Å | 1.37Å | Aromatic |
| C54 | C55 | sing | 1.38Å | 1.39Å | Aromatic |
| C53 | C52 | sing | 1.39Å | 1.37Å | Aromatic |
| C40 | C41 | sing | 1.39Å | 1.41Å | Aromatic |
| C50 | S51 | sing | 1.81Å | 1.84Å | |
| C50 | C43 | sing | 1.53Å | 1.55Å | |
| C33 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C55 | C56 | doub | 1.38Å | 1.35Å | Aromatic |
| C52 | S51 | sing | 1.76Å | 1.80Å | |
| C52 | C57 | doub | 1.39Å | 1.37Å | Aromatic |
| O59 | C58 | doub | 1.21Å | 1.24Å | |
| C43 | N42 | sing | 1.46Å | 1.39Å | |
| C43 | C44 | sing | 1.53Å | 1.58Å | |
| C7 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | N42 | sing | 1.40Å | 1.43Å | |
| C41 | C35 | doub | 1.39Å | 1.38Å | Aromatic |
| C45 | C44 | sing | 1.53Å | 1.52Å | |
| C45 | N46 | sing | 1.47Å | 1.52Å | |
| C34 | C35 | sing | 1.38Å | 1.37Å | Aromatic |
| C49 | N46 | sing | 1.47Å | 1.48Å | |
| O60 | C58 | sing | 1.34Å | 1.23Å | |
| C58 | C48 | sing | 1.51Å | 1.52Å | |
| C56 | C57 | sing | 1.38Å | 1.33Å | Aromatic |
| C35 | N36 | sing | 1.48Å | 1.46Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | CL4 | sing | 1.74Å | 1.77Å | |
| N46 | C48 | sing | 1.47Å | 1.44Å | |
| N46 | C47 | sing | 1.47Å | 1.48Å | |
| N36 | O37 | doub | 1.22Å | 1.28Å | |
| N36 | O38 | sing | 1.22Å | 1.21Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N29 | H24 | sing | 0.97Å | 1.00Å | |
| C34 | H25 | sing | 1.08Å | 1.08Å | |
| C39 | H26 | sing | 1.08Å | 1.08Å | |
| C40 | H27 | sing | 1.08Å | 1.08Å | |
| N42 | H28 | sing | 0.97Å | 1.00Å | |
| C43 | H29 | sing | 1.09Å | 1.10Å | |
| C44 | H30 | sing | 1.09Å | 1.10Å | |
| C44 | H31 | sing | 1.09Å | 1.10Å | |
| C45 | H32 | sing | 1.09Å | 1.10Å | |
| C45 | H33 | sing | 1.09Å | 1.10Å | |
| C47 | H34 | sing | 1.09Å | 1.10Å | |
| C47 | H35 | sing | 1.09Å | 1.10Å | |
| C47 | H36 | sing | 1.09Å | 1.10Å | |
| C49 | H37 | sing | 1.09Å | 1.10Å | |
| C49 | H38 | sing | 1.09Å | 1.10Å | |
| C49 | H39 | sing | 1.09Å | 1.10Å | |
| C48 | H40 | sing | 1.09Å | 1.10Å | |
| C48 | H41 | sing | 1.09Å | 1.10Å | |
| O60 | H42 | sing | 0.97Å | 0.95Å | |
| C50 | H43 | sing | 1.09Å | 1.10Å | |
| C50 | H44 | sing | 1.09Å | 1.10Å | |
| C53 | H45 | sing | 1.08Å | 1.08Å | |
| C54 | H46 | sing | 1.08Å | 1.08Å | |
| C55 | H47 | sing | 1.08Å | 1.08Å | |
| C56 | H48 | sing | 1.08Å | 1.08Å | |
| C57 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | N20 | 112.1° | 109.4° |
| C17 | C16 | N15 | 111.6° | 109.4° |
| C17 | C16 | H16 | 108.9° | 109.5° |
| C17 | C16 | H17 | 109.0° | 109.5° |
| C16 | C17 | H18 | 108.8° | 109.5° |
| C16 | C17 | H19 | 108.8° | 109.5° |
| C17 | N20 | C21 | 118.0° | 111.0° |
| C17 | N20 | C19 | 118.6° | 110.9° |
| N20 | C17 | H18 | 108.8° | 109.4° |
| N20 | C17 | H19 | 108.8° | 109.5° |
| C16 | N15 | C14 | 107.6° | 111.0° |
| C16 | N15 | C18 | 107.9° | 110.9° |
| N15 | C16 | H16 | 108.9° | 109.5° |
| N15 | C16 | H17 | 108.9° | 109.5° |
| C24 | C25 | C26 | 119.5° | 120.0° |
| C25 | C24 | C21 | 120.7° | 120.1° |
| C25 | C24 | H20 | 119.7° | 120.0° |
| C24 | C25 | H21 | 120.3° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.1° |
| C25 | C26 | C23 | 119.7° | 119.8° |
| C26 | C25 | H21 | 120.2° | 120.0° |
| C24 | C21 | N20 | 120.6° | 119.9° |
| C24 | C21 | C22 | 118.6° | 120.1° |
| C21 | C24 | H20 | 119.7° | 120.0° |
| O28 | C27 | C26 | 119.1° | 120.0° |
| O28 | C27 | N29 | 122.7° | 120.0° |
| C14 | N15 | C18 | 110.9° | 111.0° |
| N15 | C14 | C13 | 108.4° | 109.5° |
| N15 | C14 | H9 | 109.7° | 109.4° |
| N15 | C14 | H10 | 109.8° | 109.5° |
| N15 | C18 | C19 | 111.4° | 109.4° |
| N15 | C18 | H12 | 109.0° | 109.5° |
| N15 | C18 | H13 | 109.0° | 109.5° |
| C26 | C27 | N29 | 117.3° | 120.0° |
| C27 | C26 | C23 | 120.4° | 120.1° |
| C27 | N29 | S30 | 124.0° | 120.0° |
| C27 | N29 | H24 | 118.0° | 120.0° |
| C26 | C23 | C22 | 120.0° | 120.0° |
| C26 | C23 | H23 | 120.0° | 120.0° |
| N20 | C21 | C22 | 120.8° | 120.0° |
| C21 | N20 | C19 | 117.4° | 111.0° |
| C21 | C22 | C23 | 121.6° | 120.1° |
| C21 | C22 | H22 | 119.2° | 120.0° |
| N20 | C19 | C18 | 110.9° | 109.3° |
| N20 | C19 | H14 | 109.1° | 109.5° |
| N20 | C19 | H15 | 109.1° | 109.5° |
| C14 | C13 | C12 | 119.8° | 120.1° |
| C14 | C13 | C8 | 121.7° | 120.0° |
| C13 | C14 | H9 | 109.7° | 109.5° |
| C13 | C14 | H10 | 109.7° | 109.5° |
| O32 | S30 | N29 | 112.7° | 106.4° |
| O32 | S30 | C33 | 107.9° | 106.4° |
| O32 | S30 | O31 | 114.9° | 123.1° |
| C13 | C12 | C11 | 120.7° | 120.2° |
| C12 | C13 | C8 | 118.5° | 119.9° |
| C13 | C12 | H8 | 119.7° | 119.9° |
| C12 | C11 | C10 | 120.9° | 120.2° |
| C12 | C11 | H7 | 119.5° | 119.9° |
| C11 | C12 | H8 | 119.6° | 119.9° |
| C13 | C8 | C7 | 127.9° | 120.1° |
| C13 | C8 | C9 | 119.5° | 119.7° |
| C23 | C22 | H22 | 119.2° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| N29 | S30 | C33 | 107.2° | 107.2° |
| N29 | S30 | O31 | 105.7° | 106.4° |
| S30 | N29 | H24 | 118.0° | 120.0° |
| C19 | C18 | H12 | 109.0° | 109.5° |
| C19 | C18 | H13 | 109.0° | 109.5° |
| C18 | C19 | H14 | 109.1° | 109.5° |
| C18 | C19 | H15 | 109.1° | 109.5° |
| C40 | C39 | C33 | 118.8° | 120.1° |
| C39 | C40 | C41 | 119.5° | 120.0° |
| C40 | C39 | H26 | 120.6° | 120.0° |
| C39 | C40 | H27 | 120.2° | 120.0° |
| C39 | C33 | S30 | 121.6° | 119.9° |
| C39 | C33 | C34 | 120.2° | 120.1° |
| C33 | C39 | H26 | 120.6° | 120.0° |
| C11 | C10 | C9 | 118.6° | 120.1° |
| C11 | C10 | H6 | 120.7° | 120.0° |
| C10 | C11 | H7 | 119.5° | 119.9° |
| C33 | S30 | O31 | 108.2° | 106.4° |
| S30 | C33 | C34 | 118.2° | 120.0° |
| C53 | C54 | C55 | 120.1° | 120.1° |
| C54 | C53 | C52 | 119.3° | 119.9° |
| C54 | C53 | H45 | 120.4° | 120.0° |
| C53 | C54 | H46 | 120.0° | 120.0° |
| C54 | C55 | C56 | 118.9° | 120.1° |
| C55 | C54 | H46 | 119.9° | 119.9° |
| C54 | C55 | H47 | 120.5° | 119.9° |
| C53 | C52 | S51 | 121.2° | 120.1° |
| C53 | C52 | C57 | 119.5° | 119.8° |
| C52 | C53 | H45 | 120.4° | 120.0° |
| C40 | C41 | N42 | 121.6° | 120.1° |
| C40 | C41 | C35 | 120.1° | 119.8° |
| C41 | C40 | H27 | 120.3° | 120.0° |
| S51 | C50 | C43 | 115.1° | 109.4° |
| C50 | S51 | C52 | 100.3° | 103.0° |
| S51 | C50 | H43 | 108.1° | 109.5° |
| S51 | C50 | H44 | 108.1° | 109.5° |
| C50 | C43 | N42 | 112.1° | 109.5° |
| C50 | C43 | C44 | 110.3° | 109.5° |
| C50 | C43 | H29 | 108.8° | 109.5° |
| C43 | C50 | H43 | 108.0° | 109.5° |
| C43 | C50 | H44 | 108.0° | 109.5° |
| C33 | C34 | C35 | 120.7° | 120.1° |
| C33 | C34 | H25 | 119.6° | 119.9° |
| C7 | C8 | C9 | 112.6° | 120.1° |
| C8 | C7 | C6 | 118.9° | 120.1° |
| C8 | C7 | C1 | 122.3° | 120.1° |
| C8 | C9 | C10 | 121.8° | 119.9° |
| C8 | C9 | H5 | 119.1° | 120.1° |
| C7 | C6 | C5 | 121.9° | 119.9° |
| C6 | C7 | C1 | 118.8° | 119.8° |
| C7 | C6 | H4 | 119.0° | 120.0° |
| C6 | C5 | C3 | 119.0° | 120.1° |
| C6 | C5 | H3 | 120.5° | 119.9° |
| C5 | C6 | H4 | 119.1° | 120.1° |
| C10 | C9 | H5 | 119.1° | 120.1° |
| C9 | C10 | H6 | 120.7° | 119.9° |
| C55 | C56 | C57 | 121.0° | 120.1° |
| C56 | C55 | H47 | 120.5° | 120.0° |
| C55 | C56 | H48 | 119.5° | 120.0° |
| S51 | C52 | C57 | 119.3° | 120.1° |
| C52 | C57 | C56 | 121.2° | 119.9° |
| C52 | C57 | H49 | 119.4° | 120.1° |
| O59 | C58 | O60 | 119.9° | 120.0° |
| O59 | C58 | C48 | 120.0° | 120.0° |
| N42 | C43 | C44 | 106.0° | 109.5° |
| C43 | N42 | C41 | 122.8° | 120.0° |
| C43 | N42 | H28 | 106.0° | 120.1° |
| N42 | C43 | H29 | 111.2° | 109.5° |
| C43 | C44 | C45 | 110.5° | 109.5° |
| C44 | C43 | H29 | 108.4° | 109.5° |
| C43 | C44 | H30 | 109.2° | 109.5° |
| C43 | C44 | H31 | 109.2° | 109.4° |
| C7 | C1 | C2 | 119.2° | 119.9° |
| C7 | C1 | H1 | 120.4° | 120.1° |
| C5 | C3 | C2 | 119.8° | 120.2° |
| C5 | C3 | CL4 | 119.1° | 119.9° |
| C3 | C5 | H3 | 120.5° | 120.0° |
| N42 | C41 | C35 | 118.3° | 120.1° |
| C41 | N42 | H28 | 106.1° | 120.0° |
| C41 | C35 | C34 | 120.6° | 119.9° |
| C41 | C35 | N36 | 123.9° | 120.0° |
| C44 | C45 | N46 | 112.6° | 109.5° |
| C45 | C44 | H30 | 109.2° | 109.5° |
| C45 | C44 | H31 | 109.2° | 109.4° |
| C44 | C45 | H32 | 108.7° | 109.4° |
| C44 | C45 | H33 | 108.7° | 109.4° |
| C45 | N46 | C49 | 109.1° | 109.4° |
| C45 | N46 | C48 | 109.4° | 109.5° |
| C45 | N46 | C47 | 109.8° | 109.5° |
| N46 | C45 | H32 | 108.7° | 109.5° |
| N46 | C45 | H33 | 108.7° | 109.5° |
| C34 | C35 | N36 | 115.5° | 120.1° |
| C35 | C34 | H25 | 119.7° | 120.0° |
| C49 | N46 | C48 | 109.4° | 109.5° |
| C49 | N46 | C47 | 109.5° | 109.5° |
| N46 | C49 | H37 | 109.5° | 109.5° |
| N46 | C49 | H38 | 109.5° | 109.5° |
| N46 | C49 | H39 | 109.5° | 109.5° |
| O60 | C58 | C48 | 120.1° | 120.0° |
| C58 | O60 | H42 | 109.5° | 117.0° |
| C58 | C48 | N46 | 107.5° | 109.5° |
| C58 | C48 | H40 | 110.0° | 109.4° |
| C58 | C48 | H41 | 110.0° | 109.4° |
| C57 | C56 | H48 | 119.5° | 119.9° |
| C56 | C57 | H49 | 119.4° | 120.1° |
| C35 | N36 | O37 | 120.7° | 120.0° |
| C35 | N36 | O38 | 118.3° | 120.0° |
| C1 | C2 | C3 | 121.3° | 120.1° |
| C2 | C1 | H1 | 120.4° | 120.1° |
| C1 | C2 | H2 | 119.4° | 119.9° |
| C2 | C3 | CL4 | 121.1° | 119.9° |
| C3 | C2 | H2 | 119.3° | 120.0° |
| C48 | N46 | C47 | 109.7° | 109.5° |
| N46 | C48 | H40 | 110.0° | 109.5° |
| N46 | C48 | H41 | 110.0° | 109.5° |
| N46 | C47 | H34 | 109.5° | 109.5° |
| N46 | C47 | H35 | 109.5° | 109.5° |
| N46 | C47 | H36 | 109.5° | 109.5° |
| O37 | N36 | O38 | 120.9° | 120.0° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H30 | C44 | H31 | 109.4° | 109.5° |
| H32 | C45 | H33 | 109.5° | 109.5° |
| H34 | C47 | H35 | 109.5° | 109.4° |
| H34 | C47 | H36 | 109.5° | 109.5° |
| H35 | C47 | H36 | 109.5° | 109.5° |
| H37 | C49 | H38 | 109.5° | 109.4° |
| H37 | C49 | H39 | 109.5° | 109.5° |
| H38 | C49 | H39 | 109.4° | 109.5° |
| H40 | C48 | H41 | 109.5° | 109.5° |
| H43 | C50 | H44 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | N20 | H18 | 120.4° | 119.9° |
| C16 | C17 | N20 | H19 | 120.4° | 120.0° |
| C17 | C16 | N15 | H16 | 120.3° | 120.0° |
| C17 | C16 | N15 | H17 | 120.3° | 120.0° |
| C17 | C16 | N15 | C14 | 179.7° | 176.8° |
| C17 | C16 | N15 | C18 | 60.0° | 59.3° |
| C16 | C17 | N20 | C21 | 164.5° | 176.8° |
| C16 | C17 | N20 | C19 | 43.2° | 59.3° |
| C17 | C16 | H16 | H17 | 119.1° | 120.0° |
| C16 | C17 | H18 | H19 | 118.8° | 120.1° |
| N20 | C17 | C16 | N15 | 50.5° | 58.3° |
| C17 | N20 | C21 | C24 | 23.5° | 0.3° |
| C17 | N20 | C21 | C19 | 152.6° | 123.9° |
| C17 | N20 | C21 | C22 | 156.6° | 180.0° |
| C17 | N20 | C19 | C18 | 44.2° | 59.3° |
| C17 | N20 | C19 | H14 | 76.0° | 179.2° |
| C17 | N20 | C19 | H15 | 164.4° | 60.7° |
| N20 | C17 | C16 | H16 | 69.8° | 178.4° |
| N20 | C17 | C16 | H17 | 170.8° | 61.6° |
| N20 | C17 | H18 | H19 | 118.8° | 120.0° |
| C16 | N15 | C14 | C18 | 117.8° | 123.8° |
| C16 | N15 | C14 | C13 | 175.7° | 66.2° |
| C16 | N15 | C18 | C19 | 61.5° | 59.3° |
| C16 | N15 | C14 | H9 | 55.9° | 53.8° |
| C16 | N15 | C14 | H10 | 64.5° | 173.8° |
| C16 | N15 | C18 | H12 | 58.8° | 60.7° |
| C16 | N15 | C18 | H13 | 178.2° | 179.3° |
| N15 | C16 | H16 | H17 | 119.0° | 120.0° |
| N15 | C16 | C17 | H18 | 69.9° | 61.6° |
| N15 | C16 | C17 | H19 | 170.8° | 178.4° |
| C24 | C25 | C26 | H21 | 180.0° | 180.0° |
| C25 | C24 | C21 | H20 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 180.0° | 180.0° |
| C24 | C25 | C26 | C23 | 0.1° | 0.3° |
| C25 | C24 | C21 | N20 | 180.0° | 180.0° |
| C25 | C24 | C21 | C22 | 0.1° | 0.3° |
| C26 | C25 | C24 | C21 | 0.1° | 0.0° |
| C25 | C26 | C27 | O28 | 7.7° | 0.0° |
| C25 | C26 | C27 | C23 | 180.0° | 179.7° |
| C25 | C26 | C27 | N29 | 177.1° | 180.0° |
| C25 | C26 | C23 | C22 | 0.0° | 0.4° |
| C26 | C25 | C24 | H20 | 179.9° | 179.9° |
| C25 | C26 | C23 | H23 | 180.0° | 179.8° |
| C24 | C21 | N20 | C22 | 179.9° | 179.7° |
| C24 | C21 | N20 | C19 | 176.1° | 124.1° |
| C24 | C21 | C22 | C23 | 0.0° | 0.2° |
| C21 | C24 | C25 | H21 | 179.9° | 179.9° |
| C24 | C21 | C22 | H22 | 180.0° | 179.7° |
| O28 | C27 | C26 | N29 | 169.4° | 180.0° |
| O28 | C27 | C26 | C23 | 172.3° | 179.7° |
| O28 | C27 | N29 | S30 | 2.6° | 0.0° |
| O28 | C27 | N29 | H24 | 177.4° | 179.9° |
| N15 | C14 | C13 | H9 | 119.8° | 120.0° |
| N15 | C14 | C13 | H10 | 119.9° | 120.0° |
| N15 | C14 | C13 | C12 | 63.4° | 101.5° |
| N15 | C14 | C13 | C8 | 116.5° | 77.9° |
| C14 | N15 | C18 | C19 | 179.1° | 176.8° |
| N15 | C14 | H9 | H10 | 120.5° | 120.0° |
| C14 | N15 | C18 | H12 | 58.8° | 63.2° |
| C14 | N15 | C18 | H13 | 60.6° | 56.8° |
| C14 | N15 | C16 | H16 | 59.4° | 56.8° |
| C14 | N15 | C16 | H17 | 59.9° | 63.2° |
| N15 | C18 | C19 | N20 | 52.7° | 58.4° |
| C18 | N15 | C14 | C13 | 57.9° | 170.0° |
| N15 | C18 | C19 | H12 | 120.3° | 120.0° |
| N15 | C18 | C19 | H13 | 120.3° | 120.0° |
| C18 | N15 | C14 | H9 | 61.9° | 70.0° |
| C18 | N15 | C14 | H10 | 177.8° | 50.0° |
| N15 | C18 | H12 | H13 | 119.1° | 120.0° |
| N15 | C18 | C19 | H14 | 67.5° | 178.4° |
| N15 | C18 | C19 | H15 | 172.9° | 61.6° |
| C18 | N15 | C16 | H16 | 60.3° | 179.3° |
| C18 | N15 | C16 | H17 | 179.7° | 60.7° |
| C27 | C26 | C23 | C22 | 180.0° | 179.9° |
| C26 | C27 | N29 | S30 | 166.4° | 180.0° |
| C27 | C26 | C25 | H21 | 0.0° | 0.0° |
| C27 | C26 | C23 | H23 | 0.0° | 0.0° |
| C26 | C27 | N29 | H24 | 13.6° | 0.0° |
| N29 | C27 | C26 | C23 | 2.9° | 0.3° |
| C27 | N29 | S30 | O32 | 56.3° | 48.6° |
| C27 | N29 | S30 | H24 | 180.0° | 179.9° |
| C27 | N29 | S30 | C33 | 62.3° | 65.0° |
| C27 | N29 | S30 | O31 | 177.5° | 178.5° |
| C26 | C23 | C22 | C21 | 0.0° | 0.1° |
| C26 | C23 | C22 | H23 | 180.0° | 179.9° |
| C23 | C26 | C25 | H21 | 179.9° | 179.7° |
| C26 | C23 | C22 | H22 | 180.0° | 179.9° |
| N20 | C21 | C22 | C23 | 180.0° | 179.9° |
| C21 | N20 | C19 | C18 | 163.4° | 176.8° |
| C21 | N20 | C19 | H14 | 76.4° | 56.8° |
| C21 | N20 | C19 | H15 | 43.2° | 63.2° |
| C21 | N20 | C17 | H18 | 75.1° | 63.2° |
| C21 | N20 | C17 | H19 | 44.1° | 56.8° |
| N20 | C21 | C24 | H20 | 0.0° | 0.1° |
| N20 | C21 | C22 | H22 | 0.1° | 0.0° |
| C22 | C21 | N20 | C19 | 4.0° | 56.2° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C22 | C21 | C24 | H20 | 179.9° | 179.8° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| N20 | C19 | C18 | H14 | 120.2° | 120.0° |
| N20 | C19 | C18 | H15 | 120.2° | 120.0° |
| N20 | C19 | C18 | H12 | 67.6° | 61.6° |
| N20 | C19 | C18 | H13 | 173.0° | 178.3° |
| N20 | C19 | H14 | H15 | 119.4° | 120.1° |
| C19 | N20 | C17 | H18 | 77.1° | 60.7° |
| C19 | N20 | C17 | H19 | 163.6° | 179.3° |
| C14 | C13 | C12 | C8 | 179.9° | 179.4° |
| C14 | C13 | C12 | C11 | 180.0° | 180.0° |
| C14 | C13 | C8 | C7 | 0.1° | 0.3° |
| C14 | C13 | C8 | C9 | 180.0° | 179.9° |
| C14 | C13 | C12 | H8 | 0.0° | 0.6° |
| C13 | C14 | H9 | H10 | 120.4° | 120.0° |
| O32 | S30 | N29 | C33 | 118.5° | 113.6° |
| O32 | S30 | N29 | O31 | 126.2° | 132.9° |
| O32 | S30 | C33 | C39 | 24.1° | 23.3° |
| O32 | S30 | C33 | O31 | 124.8° | 132.9° |
| O32 | S30 | C33 | C34 | 155.9° | 156.4° |
| O32 | S30 | N29 | H24 | 123.8° | 131.5° |
| C13 | C12 | C11 | H8 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 0.0° | 0.3° |
| C12 | C13 | C8 | C7 | 179.9° | 179.7° |
| C12 | C13 | C8 | C9 | 0.1° | 0.7° |
| C13 | C12 | C11 | H7 | 180.0° | 179.7° |
| C12 | C13 | C14 | H9 | 176.8° | 18.5° |
| C12 | C13 | C14 | H10 | 56.5° | 138.5° |
| C11 | C12 | C13 | C8 | 0.0° | 0.6° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C13 | C8 | C7 | C9 | 179.9° | 179.6° |
| C13 | C8 | C7 | C6 | 61.8° | 56.5° |
| C13 | C8 | C9 | C10 | 0.1° | 0.4° |
| C13 | C8 | C7 | C1 | 118.4° | 124.0° |
| C13 | C8 | C9 | H5 | 179.9° | 179.8° |
| C8 | C13 | C12 | H8 | 180.0° | 180.0° |
| C8 | C13 | C14 | H9 | 3.3° | 162.1° |
| C8 | C13 | C14 | H10 | 123.6° | 42.1° |
| N29 | S30 | C33 | C39 | 97.5° | 90.3° |
| N29 | S30 | C33 | O31 | 113.6° | 113.5° |
| N29 | S30 | C33 | C34 | 82.5° | 90.0° |
| C19 | C18 | H12 | H13 | 119.1° | 120.1° |
| C18 | C19 | H14 | H15 | 119.4° | 120.1° |
| C40 | C39 | C33 | H26 | 180.0° | 180.0° |
| C40 | C39 | C33 | S30 | 180.0° | 180.0° |
| C39 | C40 | C41 | H27 | 180.0° | 180.0° |
| C40 | C39 | C33 | C34 | 0.0° | 0.3° |
| C39 | C40 | C41 | N42 | 180.0° | 180.0° |
| C39 | C40 | C41 | C35 | 0.0° | 0.3° |
| C39 | C33 | S30 | C34 | 179.9° | 179.7° |
| C39 | C33 | S30 | O31 | 149.0° | 156.1° |
| C33 | C39 | C40 | C41 | 0.0° | 0.0° |
| C39 | C33 | C34 | C35 | 0.0° | 0.3° |
| C39 | C33 | C34 | H25 | 180.0° | 179.7° |
| C33 | C39 | C40 | H27 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.9° | 179.9° |
| C10 | C11 | C12 | H8 | 180.0° | 179.7° |
| S30 | C33 | C34 | C35 | 179.9° | 180.0° |
| C33 | S30 | N29 | H24 | 117.7° | 114.9° |
| S30 | C33 | C34 | H25 | 0.1° | 0.1° |
| S30 | C33 | C39 | H26 | 0.0° | 0.0° |
| O31 | S30 | C33 | C34 | 31.1° | 23.5° |
| O31 | S30 | N29 | H24 | 2.4° | 1.4° |
| C53 | C54 | C55 | H46 | 180.0° | 179.9° |
| C54 | C53 | C52 | H45 | 180.0° | 180.0° |
| C53 | C54 | C55 | C56 | 0.0° | 0.0° |
| C54 | C53 | C52 | S51 | 180.0° | 180.0° |
| C54 | C53 | C52 | C57 | 0.0° | 0.2° |
| C53 | C54 | C55 | H47 | 179.9° | 180.0° |
| C55 | C54 | C53 | C52 | 0.0° | 0.0° |
| C54 | C55 | C56 | H47 | 180.0° | 180.0° |
| C54 | C55 | C56 | C57 | 0.0° | 0.3° |
| C55 | C54 | C53 | H45 | 180.0° | 180.0° |
| C54 | C55 | C56 | H48 | 180.0° | 180.0° |
| C53 | C52 | S51 | C50 | 58.0° | 0.3° |
| C53 | C52 | S51 | C57 | 180.0° | 179.8° |
| C53 | C52 | C57 | C56 | 0.0° | 0.5° |
| C52 | C53 | C54 | H46 | 179.9° | 180.0° |
| C53 | C52 | C57 | H49 | 180.0° | 179.7° |
| C40 | C41 | N42 | C43 | 3.6° | 7.8° |
| C40 | C41 | N42 | C35 | 180.0° | 179.7° |
| C40 | C41 | C35 | C34 | 0.1° | 0.2° |
| C40 | C41 | C35 | N36 | 179.9° | 179.7° |
| C41 | C40 | C39 | H26 | 180.0° | 180.0° |
| C40 | C41 | N42 | H28 | 118.2° | 172.2° |
| S51 | C50 | C43 | H43 | 120.8° | 120.0° |
| S51 | C50 | C43 | H44 | 120.8° | 120.0° |
| C50 | S51 | C52 | C57 | 121.9° | 180.0° |
| S51 | C50 | C43 | N42 | 55.9° | 60.0° |
| S51 | C50 | C43 | C44 | 61.9° | 180.0° |
| S51 | C50 | C43 | H29 | 179.3° | 60.0° |
| S51 | C50 | H43 | H44 | 117.5° | 120.0° |
| C43 | C50 | S51 | C52 | 89.8° | 180.0° |
| C50 | C43 | N42 | C44 | 120.4° | 120.0° |
| C50 | C43 | N42 | H29 | 122.0° | 120.0° |
| C50 | C43 | C44 | H29 | 119.0° | 120.0° |
| C50 | C43 | N42 | C41 | 71.4° | 85.0° |
| C50 | C43 | C44 | C45 | 65.1° | 175.0° |
| C50 | C43 | N42 | H28 | 166.8° | 95.0° |
| C50 | C43 | C44 | H30 | 55.1° | 54.9° |
| C50 | C43 | C44 | H31 | 174.7° | 65.0° |
| C43 | C50 | H43 | H44 | 117.4° | 120.0° |
| C33 | C34 | C35 | C41 | 0.1° | 0.1° |
| C33 | C34 | C35 | H25 | 180.0° | 179.9° |
| C33 | C34 | C35 | N36 | 180.0° | 180.0° |
| C34 | C33 | C39 | H26 | 180.0° | 179.7° |
| C8 | C7 | C6 | C1 | 179.8° | 179.5° |
| C8 | C7 | C6 | C5 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 180.0° | 180.0° |
| C8 | C7 | C1 | C2 | 179.8° | 180.0° |
| C8 | C7 | C1 | H1 | 0.2° | 0.2° |
| C8 | C7 | C6 | H4 | 0.1° | 0.5° |
| C7 | C8 | C9 | H5 | 0.0° | 0.2° |
| C9 | C8 | C7 | C6 | 118.1° | 123.1° |
| C8 | C9 | C10 | H5 | 180.0° | 179.8° |
| C9 | C8 | C7 | C1 | 61.7° | 56.4° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 180.0° | 179.5° |
| C7 | C6 | C5 | C3 | 0.1° | 0.3° |
| C6 | C7 | C1 | C2 | 0.1° | 0.5° |
| C6 | C7 | C1 | H1 | 180.0° | 179.8° |
| C7 | C6 | C5 | H3 | 180.0° | 179.8° |
| C5 | C6 | C7 | C1 | 0.1° | 0.5° |
| C6 | C5 | C3 | H3 | 180.0° | 179.9° |
| C6 | C5 | C3 | C2 | 0.0° | 0.0° |
| C6 | C5 | C3 | CL4 | 179.9° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C55 | C56 | C57 | C52 | 0.0° | 0.6° |
| C55 | C56 | C57 | H48 | 180.0° | 179.8° |
| C56 | C55 | C54 | H46 | 179.9° | 180.0° |
| C55 | C56 | C57 | H49 | 180.0° | 179.7° |
| S51 | C52 | C57 | C56 | 179.9° | 179.7° |
| C52 | S51 | C50 | H43 | 31.0° | 60.0° |
| C52 | S51 | C50 | H44 | 149.4° | 60.0° |
| S51 | C52 | C53 | H45 | 0.1° | 0.0° |
| S51 | C52 | C57 | H49 | 0.0° | 0.0° |
| C52 | C57 | C56 | H49 | 180.0° | 179.7° |
| C57 | C52 | C53 | H45 | 180.0° | 179.8° |
| C52 | C57 | C56 | H48 | 180.0° | 179.7° |
| O59 | C58 | O60 | C48 | 179.9° | 179.9° |
| O59 | C58 | C48 | N46 | 70.4° | 3.7° |
| O59 | C58 | C48 | H40 | 169.9° | 116.3° |
| O59 | C58 | C48 | H41 | 49.2° | 123.7° |
| O59 | C58 | O60 | H42 | 0.0° | 0.0° |
| N42 | C43 | C44 | H29 | 119.5° | 120.0° |
| C43 | N42 | C41 | H28 | 121.8° | 180.0° |
| C43 | N42 | C41 | C35 | 176.4° | 172.4° |
| N42 | C43 | C44 | C45 | 173.4° | 65.0° |
| N42 | C43 | C44 | H30 | 66.4° | 174.9° |
| N42 | C43 | C44 | H31 | 53.2° | 55.0° |
| N42 | C43 | C50 | H43 | 64.9° | 60.0° |
| N42 | C43 | C50 | H44 | 176.7° | 180.0° |
| C44 | C43 | N42 | C41 | 168.3° | 155.0° |
| C43 | C44 | C45 | H30 | 120.2° | 120.0° |
| C43 | C44 | C45 | H31 | 120.2° | 120.0° |
| C43 | C44 | C45 | N46 | 172.8° | 180.0° |
| C44 | C43 | N42 | H28 | 46.4° | 25.0° |
| C43 | C44 | H30 | H31 | 119.5° | 120.0° |
| C43 | C44 | C45 | H32 | 52.3° | 60.0° |
| C43 | C44 | C45 | H33 | 66.7° | 60.0° |
| C44 | C43 | C50 | H43 | 177.3° | 60.0° |
| C44 | C43 | C50 | H44 | 58.9° | 60.0° |
| C7 | C1 | C2 | H1 | 180.0° | 179.7° |
| C7 | C1 | C2 | C3 | 0.0° | 0.2° |
| C7 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C7 | C6 | H4 | 179.9° | 180.0° |
| C5 | C3 | C2 | C1 | 0.0° | 0.0° |
| C5 | C3 | C2 | CL4 | 179.9° | 180.0° |
| C5 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C5 | C6 | H4 | 179.9° | 179.8° |
| N42 | C41 | C35 | C34 | 179.9° | 180.0° |
| N42 | C41 | C35 | N36 | 0.1° | 0.1° |
| N42 | C41 | C40 | H27 | 0.1° | 0.0° |
| C41 | N42 | C43 | H29 | 50.7° | 35.0° |
| C41 | C35 | C34 | N36 | 179.9° | 179.9° |
| C41 | C35 | N36 | O37 | 1.9° | 142.7° |
| C41 | C35 | N36 | O38 | 178.0° | 37.4° |
| C41 | C35 | C34 | H25 | 179.9° | 180.0° |
| C35 | C41 | C40 | H27 | 179.9° | 179.8° |
| C35 | C41 | N42 | H28 | 61.8° | 7.6° |
| C44 | C45 | N46 | H32 | 120.5° | 120.0° |
| C44 | C45 | N46 | H33 | 120.5° | 120.0° |
| C44 | C45 | N46 | C49 | 166.1° | 60.0° |
| C44 | C45 | N46 | C48 | 74.2° | 180.0° |
| C44 | C45 | N46 | C47 | 46.1° | 60.0° |
| C45 | C44 | C43 | H29 | 53.9° | 55.0° |
| C45 | C44 | H30 | H31 | 119.5° | 120.0° |
| C44 | C45 | H32 | H33 | 118.6° | 120.0° |
| C45 | N46 | C49 | C48 | 119.6° | 120.0° |
| C45 | N46 | C49 | C47 | 120.2° | 120.0° |
| C45 | N46 | C48 | C58 | 43.9° | 179.6° |
| C45 | N46 | C48 | C47 | 120.5° | 120.0° |
| N46 | C45 | C44 | H30 | 67.0° | 60.0° |
| N46 | C45 | C44 | H31 | 52.7° | 60.0° |
| N46 | C45 | H32 | H33 | 118.6° | 120.0° |
| C45 | N46 | C47 | H34 | 180.0° | 65.1° |
| C45 | N46 | C47 | H35 | 60.0° | 174.9° |
| C45 | N46 | C47 | H36 | 60.0° | 54.9° |
| C45 | N46 | C49 | H37 | 180.0° | 67.2° |
| C45 | N46 | C49 | H38 | 60.0° | 172.9° |
| C45 | N46 | C49 | H39 | 60.0° | 52.9° |
| C45 | N46 | C48 | H40 | 75.8° | 60.4° |
| C45 | N46 | C48 | H41 | 163.6° | 59.6° |
| C34 | C35 | N36 | O37 | 178.2° | 37.3° |
| C34 | C35 | N36 | O38 | 1.9° | 142.7° |
| C49 | N46 | C48 | C58 | 75.5° | 60.4° |
| C49 | N46 | C48 | C47 | 120.1° | 120.0° |
| C49 | N46 | C45 | H32 | 73.4° | 60.0° |
| C49 | N46 | C45 | H33 | 45.7° | 180.0° |
| C49 | N46 | C47 | H34 | 60.3° | 54.9° |
| C49 | N46 | C47 | H35 | 59.7° | 65.1° |
| C49 | N46 | C47 | H36 | 179.7° | 174.9° |
| N46 | C49 | H37 | H38 | 120.0° | 120.0° |
| N46 | C49 | H37 | H39 | 120.0° | 120.1° |
| N46 | C49 | H38 | H39 | 120.0° | 120.0° |
| C49 | N46 | C48 | H40 | 164.8° | 59.6° |
| C49 | N46 | C48 | H41 | 44.1° | 179.6° |
| O60 | C58 | C48 | N46 | 109.5° | 176.3° |
| O60 | C58 | C48 | H40 | 10.1° | 63.6° |
| O60 | C58 | C48 | H41 | 130.8° | 56.3° |
| C58 | C48 | N46 | H40 | 119.7° | 120.0° |
| C58 | C48 | N46 | H41 | 119.7° | 120.0° |
| C58 | C48 | N46 | C47 | 164.4° | 59.6° |
| C58 | C48 | H40 | H41 | 120.9° | 119.9° |
| C48 | C58 | O60 | H42 | 180.0° | 180.0° |
| C57 | C56 | C55 | H47 | 179.9° | 179.7° |
| C35 | N36 | O37 | O38 | 179.9° | 179.9° |
| N36 | C35 | C34 | H25 | 0.0° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | CL4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C5 | H3 | 180.0° | 180.0° |
| CL4 | C3 | C2 | H2 | 0.0° | 0.1° |
| CL4 | C3 | C5 | H3 | 0.0° | 0.0° |
| C48 | N46 | C45 | H32 | 46.2° | 60.0° |
| C48 | N46 | C45 | H33 | 165.3° | 60.0° |
| C48 | N46 | C47 | H34 | 59.8° | 174.9° |
| C48 | N46 | C47 | H35 | 179.8° | 54.9° |
| C48 | N46 | C47 | H36 | 60.2° | 65.1° |
| C48 | N46 | C49 | H37 | 60.4° | 52.8° |
| C48 | N46 | C49 | H38 | 59.6° | 67.1° |
| C48 | N46 | C49 | H39 | 179.6° | 172.9° |
| N46 | C48 | H40 | H41 | 120.9° | 120.0° |
| C47 | N46 | C45 | H32 | 166.6° | 180.0° |
| C47 | N46 | C45 | H33 | 74.3° | 60.0° |
| N46 | C47 | H34 | H35 | 120.0° | 120.0° |
| N46 | C47 | H34 | H36 | 120.0° | 120.0° |
| N46 | C47 | H35 | H36 | 120.0° | 120.0° |
| C47 | N46 | C49 | H37 | 59.8° | 172.8° |
| C47 | N46 | C49 | H38 | 179.9° | 52.9° |
| C47 | N46 | C49 | H39 | 60.2° | 67.1° |
| C47 | N46 | C48 | H40 | 44.7° | 179.6° |
| C47 | N46 | C48 | H41 | 76.0° | 60.4° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H3 | C5 | C6 | H4 | 0.0° | 0.3° |
| H5 | C9 | C10 | H6 | 0.0° | 0.1° |
| H6 | C10 | C11 | H7 | 0.0° | 0.0° |
| H7 | C11 | C12 | H8 | 0.0° | 0.3° |
| H12 | C18 | C19 | H14 | 172.2° | 58.4° |
| H12 | C18 | C19 | H15 | 52.6° | 178.4° |
| H13 | C18 | C19 | H14 | 52.8° | 61.7° |
| H13 | C18 | C19 | H15 | 66.8° | 58.4° |
| H16 | C16 | C17 | H18 | 169.8° | 58.5° |
| H16 | C16 | C17 | H19 | 50.5° | 61.6° |
| H17 | C16 | C17 | H18 | 50.4° | 178.5° |
| H17 | C16 | C17 | H19 | 68.8° | 58.4° |
| H20 | C24 | C25 | H21 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
| H26 | C39 | C40 | H27 | 0.0° | 0.0° |
| H28 | N42 | C43 | H29 | 71.2° | 145.0° |
| H29 | C43 | C44 | H30 | 174.1° | 65.0° |
| H29 | C43 | C44 | H31 | 66.3° | 175.0° |
| H29 | C43 | C50 | H43 | 58.5° | 180.0° |
| H29 | C43 | C50 | H44 | 59.9° | 60.0° |
| H30 | C44 | C45 | H32 | 172.5° | 180.0° |
| H30 | C44 | C45 | H33 | 53.5° | 60.0° |
| H31 | C44 | C45 | H32 | 67.8° | 60.0° |
| H31 | C44 | C45 | H33 | 173.1° | 180.0° |
| H34 | C47 | H35 | H36 | 120.0° | 120.0° |
| H37 | C49 | H38 | H39 | 120.0° | 120.0° |
| H45 | C53 | C54 | H46 | 0.1° | 0.0° |
| H46 | C54 | C55 | H47 | 0.1° | 0.0° |
| H47 | C55 | C56 | H48 | 0.0° | 0.0° |
| H48 | C56 | C57 | H49 | 0.0° | 0.0° |
