IXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | N24 | sing | 1.46Å | 1.46Å | |
| C53 | C51 | sing | 1.53Å | 1.53Å | |
| C64 | C65 | doub | 1.38Å | 1.40Å | Aromatic |
| C64 | C63 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | S1 | sing | 1.81Å | 1.68Å | |
| O4 | C34 | doub | 1.22Å | 1.22Å | |
| N24 | C19 | sing | 1.40Å | 1.42Å | |
| N24 | S1 | sing | 1.66Å | 1.55Å | |
| O3 | C1 | doub | 1.21Å | 1.23Å | |
| C65 | C58 | sing | 1.38Å | 1.40Å | Aromatic |
| C63 | C62 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C51 | sing | 1.53Å | 1.53Å | |
| C10 | N9 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| C20 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C34 | sing | 1.48Å | 1.50Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C34 | N35 | sing | 1.35Å | 1.33Å | |
| O5 | C14 | doub | 1.22Å | 1.23Å | |
| C1 | N9 | sing | 1.35Å | 1.34Å | |
| C1 | C39 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.50Å | |
| C58 | C61 | doub | 1.38Å | 1.39Å | Aromatic |
| C58 | C56 | sing | 1.51Å | 1.53Å | |
| C62 | C61 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | N13 | sing | 1.35Å | 1.34Å | |
| C36 | N35 | sing | 1.47Å | 1.45Å | |
| C36 | C56 | sing | 1.53Å | 1.53Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C8 | C39 | sing | 1.53Å | 1.52Å | |
| C39 | N38 | sing | 1.47Å | 1.46Å | |
| N38 | C37 | sing | 1.47Å | 1.46Å | |
| N13 | C12 | sing | 1.46Å | 1.46Å | |
| C12 | C50 | sing | 1.53Å | 1.53Å | |
| C12 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.34Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C50 | H503 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C56 | H561 | sing | 1.09Å | 1.10Å | |
| C56 | H562 | sing | 1.09Å | 1.10Å | |
| C65 | H65 | sing | 1.08Å | 1.08Å | |
| C64 | H64 | sing | 1.08Å | 1.08Å | |
| C63 | H63 | sing | 1.08Å | 1.08Å | |
| C62 | H62 | sing | 1.08Å | 1.08Å | |
| C61 | H61 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| N38 | HN38 | sing | 1.01Å | 1.00Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C52 | H523 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C53 | H533 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | N24 | C19 | 118.0° | 120.0° |
| C29 | N24 | S1 | 118.7° | 120.0° |
| N24 | C29 | H291 | 109.5° | 109.5° |
| N24 | C29 | H292 | 109.5° | 109.5° |
| N24 | C29 | H293 | 109.5° | 109.5° |
| C53 | C51 | C10 | 111.1° | 109.4° |
| C53 | C51 | C52 | 109.9° | 109.4° |
| C53 | C51 | H51 | 109.2° | 109.5° |
| C51 | C53 | H531 | 109.5° | 109.5° |
| C51 | C53 | H532 | 109.5° | 109.5° |
| C51 | C53 | H533 | 109.5° | 109.5° |
| C65 | C64 | C63 | 120.4° | 120.0° |
| C64 | C65 | C58 | 120.6° | 120.0° |
| C64 | C65 | H65 | 119.7° | 120.0° |
| C65 | C64 | H64 | 119.8° | 120.0° |
| C64 | C63 | C62 | 119.6° | 120.0° |
| C63 | C64 | H64 | 119.8° | 120.0° |
| C64 | C63 | H63 | 120.2° | 120.0° |
| C22 | S1 | N24 | 109.1° | 104.5° |
| C22 | S1 | O1 | 108.1° | 110.5° |
| C22 | S1 | O2 | 105.8° | 110.5° |
| S1 | C22 | H221 | 109.5° | 109.4° |
| S1 | C22 | H222 | 109.4° | 109.4° |
| S1 | C22 | H223 | 109.5° | 109.4° |
| O4 | C34 | C17 | 121.0° | 120.0° |
| O4 | C34 | N35 | 122.6° | 120.0° |
| C19 | N24 | S1 | 123.3° | 120.0° |
| N24 | C19 | C18 | 119.4° | 119.9° |
| N24 | C19 | C20 | 121.7° | 120.0° |
| N24 | S1 | O1 | 110.8° | 104.3° |
| N24 | S1 | O2 | 111.1° | 104.3° |
| O3 | C1 | N9 | 122.0° | 120.0° |
| O3 | C1 | C39 | 119.1° | 120.0° |
| C65 | C58 | C61 | 118.6° | 120.0° |
| C65 | C58 | C56 | 122.4° | 120.0° |
| C58 | C65 | H65 | 119.7° | 120.0° |
| C63 | C62 | C61 | 119.8° | 120.0° |
| C62 | C63 | H63 | 120.2° | 120.0° |
| C63 | C62 | H62 | 120.1° | 120.0° |
| C51 | C10 | N9 | 114.5° | 109.4° |
| C10 | C51 | C52 | 112.7° | 109.5° |
| C51 | C10 | H101 | 107.8° | 109.5° |
| C51 | C10 | H102 | 106.7° | 109.5° |
| C10 | C51 | H51 | 106.3° | 109.5° |
| C10 | N9 | C1 | 120.2° | 120.0° |
| C10 | N9 | HN9 | 119.9° | 120.0° |
| N9 | C10 | H101 | 107.9° | 109.4° |
| N9 | C10 | H102 | 106.7° | 109.5° |
| C18 | C19 | C20 | 118.9° | 120.1° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C19 | C20 | C15 | 121.2° | 120.1° |
| C19 | C20 | H20 | 119.4° | 119.9° |
| C18 | C17 | C34 | 120.9° | 120.0° |
| C18 | C17 | C16 | 120.0° | 119.9° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C52 | C51 | H51 | 107.5° | 109.5° |
| C51 | C52 | H521 | 109.5° | 109.5° |
| C51 | C52 | H522 | 109.5° | 109.4° |
| C51 | C52 | H523 | 109.5° | 109.5° |
| O1 | S1 | O2 | 111.8° | 121.0° |
| C20 | C15 | C16 | 118.9° | 119.9° |
| C20 | C15 | C14 | 122.2° | 120.1° |
| C15 | C20 | H20 | 119.4° | 119.9° |
| C34 | C17 | C16 | 119.1° | 120.0° |
| C17 | C34 | N35 | 116.5° | 120.0° |
| C17 | C16 | C15 | 120.7° | 119.9° |
| C17 | C16 | H16 | 119.7° | 120.1° |
| C34 | N35 | C36 | 123.0° | 120.0° |
| C34 | N35 | HN35 | 118.5° | 120.0° |
| O5 | C14 | C15 | 121.7° | 120.0° |
| O5 | C14 | N13 | 122.6° | 120.0° |
| N9 | C1 | C39 | 118.9° | 120.0° |
| C1 | N9 | HN9 | 119.9° | 120.0° |
| C1 | C39 | C8 | 109.9° | 109.5° |
| C1 | C39 | N38 | 111.8° | 109.5° |
| C1 | C39 | H39 | 107.8° | 109.5° |
| C16 | C15 | C14 | 118.9° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C15 | C14 | N13 | 115.7° | 120.0° |
| C61 | C58 | C56 | 119.0° | 120.0° |
| C58 | C61 | C62 | 121.1° | 120.0° |
| C58 | C61 | H61 | 119.5° | 120.0° |
| C58 | C56 | C36 | 114.3° | 109.5° |
| C58 | C56 | H561 | 107.9° | 109.5° |
| C58 | C56 | H562 | 106.8° | 109.5° |
| C61 | C62 | H62 | 120.1° | 120.1° |
| C62 | C61 | H61 | 119.5° | 120.0° |
| C14 | N13 | C12 | 124.4° | 120.0° |
| C14 | N13 | HN13 | 117.8° | 119.9° |
| N35 | C36 | C56 | 110.7° | 109.5° |
| N35 | C36 | C37 | 107.9° | 109.4° |
| C36 | N35 | HN35 | 118.5° | 120.0° |
| N35 | C36 | H36 | 109.5° | 109.5° |
| C56 | C36 | C37 | 108.9° | 109.5° |
| C56 | C36 | H36 | 108.5° | 109.5° |
| C36 | C56 | H561 | 107.9° | 109.5° |
| C36 | C56 | H562 | 106.8° | 109.5° |
| C36 | C37 | N38 | 110.0° | 109.5° |
| C37 | C36 | H36 | 111.3° | 109.5° |
| C36 | C37 | H371 | 109.3° | 109.5° |
| C36 | C37 | H372 | 109.2° | 109.4° |
| C8 | C39 | N38 | 110.0° | 109.5° |
| C8 | C39 | H39 | 109.7° | 109.5° |
| C39 | C8 | H81 | 109.5° | 109.5° |
| C39 | C8 | H82 | 109.5° | 109.5° |
| C39 | C8 | H83 | 109.5° | 109.5° |
| C39 | N38 | C37 | 118.5° | 111.0° |
| C39 | N38 | HN38 | 106.6° | 111.0° |
| N38 | C39 | H39 | 107.7° | 109.4° |
| N38 | C37 | H371 | 109.3° | 109.5° |
| N38 | C37 | H372 | 109.1° | 109.5° |
| C37 | N38 | HN38 | 106.6° | 111.0° |
| N13 | C12 | C50 | 110.1° | 109.5° |
| N13 | C12 | C5 | 111.9° | 109.5° |
| C12 | N13 | HN13 | 117.8° | 120.1° |
| N13 | C12 | H12 | 108.3° | 109.5° |
| C50 | C12 | C5 | 112.0° | 109.5° |
| C50 | C12 | H12 | 108.1° | 109.5° |
| C12 | C50 | H501 | 109.5° | 109.5° |
| C12 | C50 | H502 | 109.5° | 109.5° |
| C12 | C50 | H503 | 109.5° | 109.5° |
| C12 | C5 | C4 | 118.7° | 120.0° |
| C12 | C5 | C6 | 121.9° | 120.0° |
| C5 | C12 | H12 | 106.2° | 109.4° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.1° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.6° | 119.9° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| C6 | C7 | C2 | 119.8° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| C3 | C2 | C7 | 120.5° | 120.0° |
| C3 | C2 | F1 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C7 | C2 | F1 | 119.8° | 120.0° |
| C2 | C7 | H7 | 120.1° | 120.0° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.6° |
| H291 | C29 | H292 | 109.4° | 109.4° |
| H291 | C29 | H293 | 109.4° | 109.4° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H501 | C50 | H502 | 109.4° | 109.5° |
| H501 | C50 | H503 | 109.4° | 109.4° |
| H502 | C50 | H503 | 109.5° | 109.4° |
| H561 | C56 | H562 | 113.4° | 109.5° |
| H371 | C37 | H372 | 109.9° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| H101 | C10 | H102 | 113.5° | 109.5° |
| H521 | C52 | H522 | 109.5° | 109.5° |
| H521 | C52 | H523 | 109.5° | 109.5° |
| H522 | C52 | H523 | 109.5° | 109.4° |
| H531 | C53 | H532 | 109.5° | 109.4° |
| H531 | C53 | H533 | 109.4° | 109.4° |
| H532 | C53 | H533 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | N24 | S1 | C22 | 84.6° | 90.0° |
| C29 | N24 | C19 | S1 | 179.2° | 179.9° |
| C29 | N24 | C19 | C18 | 37.4° | 25.0° |
| C29 | N24 | C19 | C20 | 142.6° | 155.2° |
| C29 | N24 | S1 | O1 | 34.2° | 26.1° |
| C29 | N24 | S1 | O2 | 159.1° | 154.0° |
| N24 | C29 | H291 | H292 | 120.0° | 120.0° |
| N24 | C29 | H291 | H293 | 120.0° | 120.1° |
| N24 | C29 | H292 | H293 | 120.0° | 120.1° |
| C53 | C51 | C10 | C52 | 123.8° | 120.0° |
| C53 | C51 | C10 | H51 | 118.7° | 120.0° |
| C53 | C51 | C10 | N9 | 179.1° | 175.0° |
| C53 | C51 | C52 | H51 | 118.8° | 120.0° |
| C53 | C51 | C10 | H101 | 59.1° | 65.0° |
| C53 | C51 | C10 | H102 | 63.2° | 55.0° |
| C53 | C51 | C52 | H521 | 8.6° | 60.0° |
| C53 | C51 | C52 | H522 | 111.4° | 180.0° |
| C53 | C51 | C52 | H523 | 128.6° | 60.0° |
| C51 | C53 | H531 | H532 | 120.0° | 120.0° |
| C51 | C53 | H531 | H533 | 120.0° | 120.1° |
| C51 | C53 | H532 | H533 | 120.0° | 120.1° |
| C65 | C64 | C63 | H64 | 180.0° | 179.8° |
| C64 | C65 | C58 | H65 | 180.0° | 179.9° |
| C65 | C64 | C63 | C62 | 0.1° | 0.1° |
| C64 | C65 | C58 | C61 | 0.1° | 0.0° |
| C64 | C65 | C58 | C56 | 179.9° | 179.7° |
| C65 | C64 | C63 | H63 | 179.9° | 179.9° |
| C63 | C64 | C65 | C58 | 0.1° | 0.1° |
| C64 | C63 | C62 | H63 | 180.0° | 179.9° |
| C64 | C63 | C62 | C61 | 0.2° | 0.1° |
| C63 | C64 | C65 | H65 | 179.9° | 180.0° |
| C64 | C63 | C62 | H62 | 179.8° | 180.0° |
| C22 | S1 | N24 | C19 | 94.6° | 90.0° |
| C22 | S1 | N24 | O1 | 118.8° | 116.1° |
| C22 | S1 | N24 | O2 | 116.3° | 116.1° |
| C22 | S1 | O1 | O2 | 116.1° | 131.5° |
| S1 | C22 | H221 | H222 | 120.0° | 119.9° |
| S1 | C22 | H221 | H223 | 120.0° | 120.0° |
| S1 | C22 | H222 | H223 | 120.0° | 120.0° |
| O4 | C34 | C17 | C18 | 37.8° | 0.0° |
| O4 | C34 | C17 | N35 | 179.5° | 180.0° |
| O4 | C34 | C17 | C16 | 142.4° | 180.0° |
| O4 | C34 | N35 | C36 | 16.3° | 0.0° |
| O4 | C34 | N35 | HN35 | 163.7° | 180.0° |
| N24 | C19 | C18 | C20 | 180.0° | 179.8° |
| N24 | C19 | C18 | C17 | 179.9° | 180.0° |
| C19 | N24 | S1 | O1 | 146.6° | 154.0° |
| C19 | N24 | S1 | O2 | 21.7° | 26.1° |
| N24 | C19 | C20 | C15 | 179.9° | 180.0° |
| C19 | N24 | C29 | H291 | 117.5° | 90.0° |
| C19 | N24 | C29 | H292 | 2.5° | 150.0° |
| C19 | N24 | C29 | H293 | 122.5° | 29.9° |
| N24 | C19 | C20 | H20 | 0.1° | 0.0° |
| N24 | C19 | C18 | H18 | 0.1° | 0.1° |
| S1 | N24 | C19 | C18 | 143.4° | 155.1° |
| S1 | N24 | C19 | C20 | 36.6° | 24.7° |
| N24 | S1 | O1 | O2 | 124.5° | 116.8° |
| N24 | S1 | C22 | H221 | 144.9° | 180.0° |
| N24 | S1 | C22 | H222 | 24.8° | 60.0° |
| N24 | S1 | C22 | H223 | 95.2° | 60.0° |
| S1 | N24 | C29 | H291 | 61.7° | 90.0° |
| S1 | N24 | C29 | H292 | 178.3° | 29.9° |
| S1 | N24 | C29 | H293 | 58.2° | 150.0° |
| O3 | C1 | N9 | C10 | 8.8° | 0.0° |
| O3 | C1 | N9 | C39 | 179.9° | 180.0° |
| O3 | C1 | C39 | C8 | 75.9° | 120.0° |
| O3 | C1 | C39 | N38 | 46.5° | 0.0° |
| O3 | C1 | C39 | H39 | 164.6° | 119.9° |
| O3 | C1 | N9 | HN9 | 171.2° | 179.9° |
| C65 | C58 | C61 | C56 | 179.8° | 179.7° |
| C65 | C58 | C61 | C62 | 0.2° | 0.0° |
| C65 | C58 | C56 | C36 | 37.4° | 89.7° |
| C65 | C58 | C56 | H561 | 82.6° | 150.3° |
| C65 | C58 | C56 | H562 | 155.2° | 30.3° |
| C58 | C65 | C64 | H64 | 179.9° | 179.9° |
| C65 | C58 | C61 | H61 | 179.8° | 179.7° |
| C63 | C62 | C61 | C58 | 0.2° | 0.1° |
| C63 | C62 | C61 | H62 | 180.0° | 179.9° |
| C62 | C63 | C64 | H64 | 179.9° | 179.9° |
| C63 | C62 | C61 | H61 | 179.8° | 179.7° |
| C51 | C10 | N9 | H101 | 120.0° | 119.9° |
| C51 | C10 | N9 | H102 | 117.8° | 120.0° |
| C10 | C51 | C52 | H51 | 116.8° | 120.0° |
| C51 | C10 | N9 | C1 | 167.1° | 180.0° |
| C51 | C10 | N9 | HN9 | 12.9° | 0.1° |
| C51 | C10 | H101 | H102 | 117.9° | 120.0° |
| C10 | C51 | C52 | H521 | 115.8° | 180.0° |
| C10 | C51 | C52 | H522 | 124.2° | 60.0° |
| C10 | C51 | C52 | H523 | 4.2° | 60.0° |
| C10 | C51 | C53 | H531 | 28.3° | 60.0° |
| C10 | C51 | C53 | H532 | 148.3° | 180.0° |
| C10 | C51 | C53 | H533 | 91.7° | 60.0° |
| N9 | C10 | C51 | C52 | 57.1° | 65.0° |
| C10 | N9 | C1 | HN9 | 180.0° | 179.9° |
| C10 | N9 | C1 | C39 | 171.2° | 180.0° |
| N9 | C10 | H101 | H102 | 117.9° | 120.0° |
| N9 | C10 | C51 | H51 | 60.4° | 55.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.0° | 0.2° |
| C19 | C18 | C17 | C34 | 179.5° | 179.9° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.1° | 0.2° |
| C19 | C20 | C15 | H20 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.2° | 0.0° |
| C19 | C20 | C15 | C14 | 178.9° | 180.0° |
| C20 | C19 | C18 | H18 | 179.9° | 179.7° |
| C18 | C17 | C34 | C16 | 179.8° | 180.0° |
| C18 | C17 | C34 | N35 | 141.7° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.3° |
| C18 | C17 | C16 | H16 | 179.5° | 179.9° |
| C52 | C51 | C10 | H101 | 177.1° | 54.9° |
| C52 | C51 | C10 | H102 | 60.6° | 175.0° |
| C51 | C52 | H521 | H522 | 120.0° | 120.0° |
| C51 | C52 | H521 | H523 | 120.0° | 120.0° |
| C51 | C52 | H522 | H523 | 120.0° | 120.0° |
| C52 | C51 | C53 | H531 | 153.7° | 180.0° |
| C52 | C51 | C53 | H532 | 86.3° | 60.0° |
| C52 | C51 | C53 | H533 | 33.7° | 60.0° |
| O1 | S1 | C22 | H221 | 94.6° | 68.4° |
| O1 | S1 | C22 | H222 | 145.3° | 171.7° |
| O1 | S1 | C22 | H223 | 25.3° | 51.6° |
| O2 | S1 | C22 | H221 | 25.3° | 68.3° |
| O2 | S1 | C22 | H222 | 94.8° | 51.6° |
| O2 | S1 | C22 | H223 | 145.2° | 171.7° |
| C20 | C15 | C16 | C17 | 0.5° | 0.3° |
| C20 | C15 | C14 | O5 | 40.0° | 0.0° |
| C20 | C15 | C16 | C14 | 179.2° | 180.0° |
| C20 | C15 | C14 | N13 | 139.5° | 180.0° |
| C20 | C15 | C16 | H16 | 179.5° | 179.9° |
| C34 | C17 | C16 | C15 | 179.3° | 179.7° |
| C17 | C34 | N35 | C36 | 164.2° | 179.9° |
| C34 | C17 | C18 | H18 | 0.5° | 0.1° |
| C34 | C17 | C16 | H16 | 0.7° | 0.1° |
| C17 | C34 | N35 | HN35 | 15.8° | 0.0° |
| C16 | C17 | C34 | N35 | 38.1° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 178.7° | 179.7° |
| C16 | C17 | C18 | H18 | 179.7° | 179.9° |
| C34 | N35 | C36 | HN35 | 180.0° | 180.0° |
| C34 | N35 | C36 | C56 | 132.2° | 85.0° |
| C34 | N35 | C36 | C37 | 108.8° | 155.0° |
| C34 | N35 | C36 | H36 | 12.6° | 35.0° |
| O5 | C14 | C15 | C16 | 140.8° | 180.0° |
| O5 | C14 | C15 | N13 | 179.5° | 179.9° |
| O5 | C14 | N13 | C12 | 4.5° | 0.1° |
| O5 | C14 | N13 | HN13 | 175.5° | 180.0° |
| N9 | C1 | C39 | C8 | 104.0° | 60.0° |
| N9 | C1 | C39 | N38 | 133.6° | 180.0° |
| N9 | C1 | C39 | H39 | 15.4° | 60.0° |
| C1 | N9 | C10 | H101 | 47.1° | 60.0° |
| C1 | N9 | C10 | H102 | 75.1° | 60.0° |
| C1 | C39 | C8 | N38 | 123.5° | 120.0° |
| C1 | C39 | C8 | H39 | 118.3° | 120.0° |
| C1 | C39 | N38 | H39 | 118.2° | 120.0° |
| C1 | C39 | N38 | C37 | 69.5° | 155.0° |
| C1 | C39 | N38 | HN38 | 50.4° | 31.0° |
| C1 | C39 | C8 | H81 | 149.6° | 60.0° |
| C1 | C39 | C8 | H82 | 90.5° | 180.0° |
| C1 | C39 | C8 | H83 | 29.5° | 60.0° |
| C39 | C1 | N9 | HN9 | 8.8° | 0.0° |
| C16 | C15 | C14 | N13 | 39.7° | 0.1° |
| C16 | C15 | C20 | H20 | 179.7° | 179.9° |
| C15 | C14 | N13 | C12 | 175.0° | 180.0° |
| C14 | C15 | C20 | H20 | 1.1° | 0.1° |
| C15 | C14 | N13 | HN13 | 5.0° | 0.1° |
| C14 | C15 | C16 | H16 | 1.3° | 0.1° |
| C58 | C61 | C62 | H61 | 180.0° | 179.7° |
| C61 | C58 | C56 | C36 | 142.9° | 90.0° |
| C61 | C58 | C56 | H561 | 97.1° | 30.0° |
| C61 | C58 | C56 | H562 | 25.0° | 150.0° |
| C61 | C58 | C65 | H65 | 179.9° | 180.0° |
| C58 | C61 | C62 | H62 | 179.8° | 180.0° |
| C56 | C58 | C61 | C62 | 179.9° | 179.7° |
| C58 | C56 | C36 | N35 | 50.2° | 65.0° |
| C58 | C56 | C36 | H561 | 120.0° | 120.0° |
| C58 | C56 | C36 | H562 | 117.8° | 120.0° |
| C58 | C56 | C36 | C37 | 168.6° | 175.0° |
| C58 | C56 | C36 | H36 | 70.0° | 55.0° |
| C58 | C56 | H561 | H562 | 118.0° | 120.0° |
| C56 | C58 | C65 | H65 | 0.1° | 0.2° |
| C56 | C58 | C61 | H61 | 0.1° | 0.0° |
| C61 | C62 | C63 | H63 | 179.8° | 179.9° |
| C14 | N13 | C12 | HN13 | 180.0° | 179.9° |
| C14 | N13 | C12 | C50 | 125.0° | 85.0° |
| C14 | N13 | C12 | C5 | 109.7° | 155.0° |
| C14 | N13 | C12 | H12 | 7.0° | 35.0° |
| N35 | C36 | C56 | C37 | 118.5° | 120.0° |
| N35 | C36 | C56 | H36 | 120.2° | 120.0° |
| N35 | C36 | C37 | H36 | 120.2° | 120.0° |
| N35 | C36 | C37 | N38 | 62.7° | 55.0° |
| N35 | C36 | C56 | H561 | 170.1° | 55.0° |
| N35 | C36 | C56 | H562 | 67.7° | 175.0° |
| N35 | C36 | C37 | H371 | 177.3° | 175.0° |
| N35 | C36 | C37 | H372 | 57.1° | 65.0° |
| C56 | C36 | C37 | H36 | 119.6° | 120.0° |
| C56 | C36 | C37 | N38 | 177.1° | 175.0° |
| C56 | C36 | N35 | HN35 | 47.8° | 95.0° |
| C36 | C56 | H561 | H562 | 118.0° | 120.0° |
| C56 | C36 | C37 | H371 | 57.1° | 65.0° |
| C56 | C36 | C37 | H372 | 63.1° | 55.0° |
| C36 | C37 | N38 | C39 | 126.5° | 180.0° |
| C36 | C37 | N38 | H371 | 120.0° | 120.0° |
| C36 | C37 | N38 | H372 | 119.8° | 120.0° |
| C37 | C36 | N35 | HN35 | 71.2° | 25.0° |
| C37 | C36 | C56 | H561 | 71.4° | 65.0° |
| C37 | C36 | C56 | H562 | 50.8° | 55.0° |
| C36 | C37 | H371 | H372 | 119.8° | 120.0° |
| C36 | C37 | N38 | HN38 | 6.5° | 56.0° |
| C8 | C39 | N38 | H39 | 119.5° | 120.0° |
| C8 | C39 | N38 | C37 | 168.1° | 85.0° |
| C8 | C39 | N38 | HN38 | 71.9° | 151.1° |
| C39 | C8 | H81 | H82 | 120.0° | 120.0° |
| C39 | C8 | H81 | H83 | 120.0° | 120.0° |
| C39 | C8 | H82 | H83 | 120.0° | 120.0° |
| C39 | N38 | C37 | HN38 | 120.0° | 124.0° |
| C39 | N38 | C37 | H371 | 6.5° | 60.0° |
| C39 | N38 | C37 | H372 | 113.7° | 60.0° |
| N38 | C39 | C8 | H81 | 87.0° | 180.0° |
| N38 | C39 | C8 | H82 | 33.0° | 59.9° |
| N38 | C39 | C8 | H83 | 153.0° | 60.0° |
| N38 | C37 | C36 | H36 | 57.5° | 65.0° |
| N38 | C37 | H371 | H372 | 119.7° | 120.0° |
| C37 | N38 | C39 | H39 | 48.7° | 35.0° |
| N13 | C12 | C50 | C5 | 125.2° | 120.0° |
| N13 | C12 | C50 | H12 | 118.1° | 120.0° |
| N13 | C12 | C5 | H12 | 117.9° | 120.0° |
| N13 | C12 | C5 | C4 | 121.4° | 140.0° |
| N13 | C12 | C5 | C6 | 58.9° | 40.3° |
| N13 | C12 | C50 | H501 | 62.6° | 60.1° |
| N13 | C12 | C50 | H502 | 177.4° | 60.0° |
| N13 | C12 | C50 | H503 | 57.4° | 180.0° |
| C50 | C12 | C5 | H12 | 117.8° | 120.0° |
| C50 | C12 | C5 | C4 | 114.4° | 100.0° |
| C50 | C12 | C5 | C6 | 65.3° | 79.7° |
| C50 | C12 | N13 | HN13 | 55.0° | 95.0° |
| C12 | C50 | H501 | H502 | 120.0° | 120.1° |
| C12 | C50 | H501 | H503 | 120.0° | 120.0° |
| C12 | C50 | H502 | H503 | 120.0° | 120.0° |
| C12 | C5 | C4 | C6 | 179.7° | 179.7° |
| C12 | C5 | C4 | C3 | 179.7° | 180.0° |
| C12 | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | C12 | N13 | HN13 | 70.3° | 25.0° |
| C5 | C12 | C50 | H501 | 172.2° | 60.0° |
| C5 | C12 | C50 | H502 | 52.2° | 180.0° |
| C5 | C12 | C50 | H503 | 67.9° | 60.0° |
| C12 | C5 | C6 | H6 | 0.3° | 0.0° |
| C12 | C5 | C4 | H4 | 0.3° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C12 | H12 | 3.5° | 20.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.0° |
| C6 | C5 | C12 | H12 | 176.9° | 160.3° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.3° | 0.3° |
| C4 | C3 | C2 | F1 | 179.8° | 180.0° |
| C6 | C7 | C2 | C3 | 0.2° | 0.3° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| C6 | C7 | C2 | F1 | 179.7° | 180.0° |
| C3 | C2 | C7 | F1 | 179.5° | 179.7° |
| C3 | C2 | C7 | H7 | 179.8° | 179.7° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C2 | C3 | H3 | 179.7° | 179.7° |
| F1 | C2 | C7 | H7 | 0.3° | 0.0° |
| F1 | C2 | C3 | H3 | 0.2° | 0.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.1° |
| H291 | C29 | H292 | H293 | 120.0° | 119.9° |
| HN13 | N13 | C12 | H12 | 173.0° | 144.9° |
| H12 | C12 | C50 | H501 | 55.5° | 179.9° |
| H12 | C12 | C50 | H502 | 64.5° | 60.0° |
| H12 | C12 | C50 | H503 | 175.5° | 60.0° |
| H501 | C50 | H502 | H503 | 120.0° | 119.9° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H4 | C4 | C3 | H3 | 0.2° | 0.0° |
| HN35 | N35 | C36 | H36 | 167.4° | 145.0° |
| H36 | C36 | C56 | H561 | 49.9° | 175.0° |
| H36 | C36 | C56 | H562 | 172.1° | 65.0° |
| H36 | C36 | C37 | H371 | 62.5° | 55.0° |
| H36 | C36 | C37 | H372 | 177.3° | 175.0° |
| H65 | C65 | C64 | H64 | 0.1° | 0.1° |
| H64 | C64 | C63 | H63 | 0.2° | 0.0° |
| H63 | C63 | C62 | H62 | 0.2° | 0.1° |
| H62 | C62 | C61 | H61 | 0.2° | 0.4° |
| H371 | C37 | N38 | HN38 | 113.5° | 64.0° |
| H372 | C37 | N38 | HN38 | 126.3° | 176.0° |
| HN38 | N38 | C39 | H39 | 168.6° | 89.0° |
| H39 | C39 | C8 | H81 | 31.3° | 60.0° |
| H39 | C39 | C8 | H82 | 151.3° | 60.0° |
| H39 | C39 | C8 | H83 | 88.7° | 180.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| HN9 | N9 | C10 | H101 | 132.9° | 120.0° |
| HN9 | N9 | C10 | H102 | 104.9° | 119.9° |
| H101 | C10 | C51 | H51 | 59.6° | 175.0° |
| H102 | C10 | C51 | H51 | 178.1° | 65.0° |
| H51 | C51 | C52 | H521 | 127.4° | 60.0° |
| H51 | C51 | C52 | H522 | 7.4° | 60.0° |
| H51 | C51 | C52 | H523 | 112.6° | 180.0° |
| H51 | C51 | C53 | H531 | 88.6° | 60.0° |
| H51 | C51 | C53 | H532 | 31.4° | 60.0° |
| H51 | C51 | C53 | H533 | 151.4° | 180.0° |
| H521 | C52 | H522 | H523 | 120.0° | 120.0° |
| H531 | C53 | H532 | H533 | 120.0° | 119.9° |
