A1JIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O5 | sing | 1.43Å | 1.41Å | |
| C2 | S6 | sing | 1.81Å | 1.87Å | |
| S6 | C7 | sing | 1.81Å | 1.80Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | N10 | sing | 1.46Å | 1.45Å | |
| N10 | N11 | sing | 1.29Å | 1.35Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.31Å | Aromatic |
| N12 | C13 | sing | 1.34Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.46Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.35Å | |
| C14 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.35Å | |
| C19 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.34Å | |
| C13 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | O24 | sing | 1.43Å | 1.43Å | |
| C7 | O25 | sing | 1.43Å | 1.42Å | |
| O25 | C26 | sing | 1.43Å | 1.44Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C27 | O28 | sing | 1.43Å | 1.42Å | |
| C26 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | O30 | sing | 1.43Å | 1.43Å | |
| C29 | C9 | sing | 1.53Å | 1.53Å | |
| C23 | N10 | sing | 1.35Å | 1.34Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3C | sing | 1.09Å | 1.10Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C1 | C2 | C4 | 111.1° | 109.5° |
| C1 | C2 | S6 | 105.0° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C3 | C2 | C4 | 107.4° | 109.5° |
| C3 | C2 | S6 | 113.0° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| C2 | C3 | H3C | 109.5° | 109.5° |
| C2 | C4 | O5 | 110.5° | 109.4° |
| C4 | C2 | S6 | 109.6° | 109.4° |
| C2 | C4 | H4A | 109.2° | 109.4° |
| C2 | C4 | H4B | 109.2° | 109.5° |
| O5 | C4 | H4A | 109.2° | 109.5° |
| O5 | C4 | H4B | 109.2° | 109.4° |
| C4 | O5 | H5 | 109.5° | 114.0° |
| C2 | S6 | C7 | 103.2° | 103.0° |
| S6 | C7 | C8 | 112.0° | 109.5° |
| S6 | C7 | O25 | 107.9° | 109.5° |
| S6 | C7 | H7 | 106.2° | 109.5° |
| C7 | C8 | C9 | 106.9° | 109.2° |
| C7 | C8 | O24 | 110.0° | 109.5° |
| C8 | C7 | O25 | 110.8° | 109.4° |
| C8 | C7 | H7 | 109.2° | 109.5° |
| C7 | C8 | H8 | 109.4° | 109.6° |
| C8 | C9 | N10 | 111.9° | 109.6° |
| C9 | C8 | O24 | 110.3° | 109.5° |
| C8 | C9 | C29 | 113.0° | 109.0° |
| C9 | C8 | H8 | 109.3° | 109.5° |
| C8 | C9 | H9 | 106.4° | 109.5° |
| C9 | N10 | N11 | 120.2° | 125.7° |
| N10 | C9 | C29 | 111.2° | 109.6° |
| C9 | N10 | C23 | 128.9° | 125.8° |
| N10 | C9 | H9 | 107.4° | 109.6° |
| N10 | N11 | N12 | 107.0° | 110.5° |
| N11 | N10 | C23 | 110.9° | 108.5° |
| N11 | N12 | C13 | 109.1° | 108.8° |
| N12 | C13 | C14 | 122.1° | 126.9° |
| N12 | C13 | C23 | 107.9° | 106.2° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C13 | C14 | C18 | 119.8° | 120.1° |
| C14 | C13 | C23 | 130.1° | 126.9° |
| C14 | C15 | C16 | 118.9° | 119.9° |
| C15 | C14 | C18 | 119.9° | 119.9° |
| C14 | C15 | H15 | 120.6° | 120.1° |
| C15 | C16 | F17 | 120.1° | 120.0° |
| C15 | C16 | C21 | 121.7° | 120.1° |
| C16 | C15 | H15 | 120.5° | 120.0° |
| F17 | C16 | C21 | 118.2° | 119.9° |
| C14 | C18 | C19 | 119.0° | 119.9° |
| C14 | C18 | H18 | 120.5° | 120.0° |
| C18 | C19 | F20 | 120.1° | 120.0° |
| C18 | C19 | C21 | 121.7° | 120.1° |
| C19 | C18 | H18 | 120.5° | 120.0° |
| F20 | C19 | C21 | 118.2° | 119.9° |
| C19 | C21 | F22 | 119.4° | 120.0° |
| C19 | C21 | C16 | 118.8° | 120.1° |
| F22 | C21 | C16 | 121.8° | 120.0° |
| C13 | C23 | N10 | 105.1° | 106.0° |
| C13 | C23 | H23 | 127.4° | 127.0° |
| O24 | C8 | H8 | 110.8° | 109.6° |
| C8 | O24 | H24 | 109.5° | 114.0° |
| C7 | O25 | C26 | 112.7° | 114.1° |
| O25 | C7 | H7 | 110.6° | 109.4° |
| O25 | C26 | C27 | 108.1° | 109.5° |
| O25 | C26 | C29 | 110.3° | 109.4° |
| O25 | C26 | H26 | 109.2° | 109.5° |
| C26 | C27 | O28 | 111.8° | 109.4° |
| C27 | C26 | C29 | 112.6° | 109.4° |
| C27 | C26 | H26 | 108.4° | 109.5° |
| C26 | C27 | H27A | 108.9° | 109.5° |
| C26 | C27 | H27B | 108.9° | 109.5° |
| O28 | C27 | H27A | 108.9° | 109.5° |
| O28 | C27 | H27B | 108.9° | 109.5° |
| C27 | O28 | H28 | 109.5° | 114.0° |
| C26 | C29 | O30 | 109.1° | 109.5° |
| C26 | C29 | C9 | 108.3° | 109.2° |
| C29 | C26 | H26 | 108.2° | 109.5° |
| C26 | C29 | H29 | 109.4° | 109.5° |
| O30 | C29 | C9 | 109.8° | 109.6° |
| O30 | C29 | H29 | 110.7° | 109.5° |
| C29 | O30 | H30 | 109.5° | 114.0° |
| C29 | C9 | H9 | 106.5° | 109.7° |
| C9 | C29 | H29 | 109.3° | 109.5° |
| N10 | C23 | H23 | 127.5° | 127.0° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.4° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H3A | C3 | H3C | 109.5° | 109.4° |
| H3B | C3 | H3C | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 121.5° | 120.0° |
| C1 | C2 | C3 | S6 | 117.5° | 120.0° |
| C1 | C2 | C4 | S6 | 115.6° | 120.0° |
| C1 | C2 | C4 | O5 | 59.6° | 60.0° |
| C1 | C2 | S6 | C7 | 164.6° | 60.0° |
| C1 | C2 | C4 | H4A | 179.8° | 59.9° |
| C1 | C2 | C4 | H4B | 60.6° | 180.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 119.9° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3A | 180.0° | 60.0° |
| C1 | C2 | C3 | H3B | 60.0° | 180.0° |
| C1 | C2 | C3 | H3C | 60.0° | 60.0° |
| C3 | C2 | C4 | S6 | 123.1° | 120.0° |
| C3 | C2 | C4 | O5 | 179.0° | 60.0° |
| C3 | C2 | S6 | C7 | 43.7° | 60.0° |
| C3 | C2 | C4 | H4A | 58.9° | 180.0° |
| C3 | C2 | C4 | H4B | 60.8° | 59.9° |
| C3 | C2 | C1 | H1A | 180.0° | 60.0° |
| C3 | C2 | C1 | H1B | 60.0° | 180.0° |
| C3 | C2 | C1 | H1C | 60.0° | 59.9° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3C | 120.0° | 120.0° |
| C2 | C3 | H3B | H3C | 120.0° | 120.0° |
| C2 | C4 | O5 | H4A | 120.2° | 120.0° |
| C2 | C4 | O5 | H4B | 120.2° | 120.0° |
| C4 | C2 | S6 | C7 | 76.1° | 180.0° |
| C2 | C4 | H4A | H4B | 119.5° | 120.1° |
| C4 | C2 | C1 | H1A | 60.7° | 180.0° |
| C4 | C2 | C1 | H1B | 59.3° | 60.0° |
| C4 | C2 | C1 | H1C | 179.3° | 60.1° |
| C4 | C2 | C3 | H3A | 58.5° | 60.0° |
| C4 | C2 | C3 | H3B | 178.5° | 60.0° |
| C4 | C2 | C3 | H3C | 61.5° | 180.0° |
| C2 | C4 | O5 | H5 | 180.0° | 180.0° |
| O5 | C4 | C2 | S6 | 55.9° | 180.0° |
| O5 | C4 | H4A | H4B | 119.5° | 120.0° |
| C2 | S6 | C7 | C8 | 142.4° | 175.0° |
| C2 | S6 | C7 | O25 | 95.4° | 65.1° |
| S6 | C2 | C4 | H4A | 64.2° | 60.0° |
| S6 | C2 | C4 | H4B | 176.1° | 60.0° |
| C2 | S6 | C7 | H7 | 23.3° | 54.9° |
| S6 | C2 | C1 | H1A | 57.7° | 60.1° |
| S6 | C2 | C1 | H1B | 177.7° | 59.9° |
| S6 | C2 | C1 | H1C | 62.3° | 180.0° |
| S6 | C2 | C3 | H3A | 62.5° | 180.0° |
| S6 | C2 | C3 | H3B | 57.5° | 60.0° |
| S6 | C2 | C3 | H3C | 177.5° | 60.1° |
| S6 | C7 | C8 | O25 | 120.6° | 120.0° |
| S6 | C7 | C8 | H7 | 117.3° | 120.1° |
| S6 | C7 | C8 | C9 | 178.0° | 177.6° |
| S6 | C7 | C8 | O24 | 62.2° | 62.5° |
| S6 | C7 | O25 | H7 | 115.7° | 120.1° |
| S6 | C7 | O25 | C26 | 173.5° | 178.8° |
| S6 | C7 | C8 | H8 | 59.7° | 57.7° |
| C7 | C8 | C9 | O24 | 119.6° | 119.9° |
| C7 | C8 | C9 | H8 | 118.3° | 120.0° |
| C7 | C8 | C9 | N10 | 178.9° | 176.8° |
| C7 | C8 | O24 | H8 | 121.1° | 120.2° |
| C8 | C7 | O25 | H7 | 121.3° | 119.9° |
| C8 | C7 | O25 | C26 | 63.5° | 61.2° |
| C7 | C8 | C9 | C29 | 54.6° | 57.0° |
| C7 | C8 | C9 | H9 | 62.0° | 63.0° |
| C7 | C8 | O24 | H24 | 180.0° | 60.0° |
| C8 | C9 | N10 | C29 | 127.4° | 119.5° |
| C8 | C9 | N10 | H9 | 116.4° | 120.2° |
| C8 | C9 | N10 | N11 | 118.0° | 145.0° |
| C9 | C8 | O24 | H8 | 121.2° | 120.1° |
| C9 | C8 | C7 | O25 | 57.4° | 57.6° |
| C8 | C9 | C29 | C26 | 54.1° | 57.0° |
| C8 | C9 | C29 | O30 | 65.0° | 62.9° |
| C8 | C9 | C29 | H9 | 116.5° | 119.9° |
| C8 | C9 | N10 | C23 | 61.9° | 35.0° |
| C9 | C8 | C7 | H7 | 64.7° | 62.3° |
| C9 | C8 | O24 | H24 | 62.3° | 179.7° |
| C8 | C9 | C29 | H29 | 173.4° | 176.9° |
| C9 | N10 | N11 | C23 | 179.9° | 180.0° |
| C9 | N10 | N11 | N12 | 179.6° | 180.0° |
| C9 | N10 | C23 | C13 | 179.8° | 180.0° |
| N10 | C9 | C8 | O24 | 59.3° | 63.3° |
| N10 | C9 | C29 | C26 | 179.1° | 176.8° |
| N10 | C9 | C29 | O30 | 61.8° | 56.9° |
| N10 | C9 | C29 | H9 | 116.7° | 120.3° |
| N10 | C9 | C8 | H8 | 62.8° | 56.9° |
| C9 | N10 | C23 | H23 | 0.2° | 0.0° |
| N10 | C9 | C29 | H29 | 59.8° | 63.2° |
| N10 | N11 | N12 | C13 | 0.4° | 0.0° |
| N11 | N10 | C23 | C13 | 0.1° | 0.0° |
| N11 | N10 | C9 | C29 | 114.6° | 95.5° |
| N11 | N10 | C9 | H9 | 1.6° | 24.8° |
| N11 | N10 | C23 | H23 | 179.9° | 180.0° |
| N11 | N12 | C13 | C14 | 179.1° | 179.9° |
| N11 | N12 | C13 | C23 | 0.3° | 0.0° |
| N12 | N11 | N10 | C23 | 0.3° | 0.0° |
| N12 | C13 | C14 | C23 | 179.2° | 179.9° |
| N12 | C13 | C14 | C15 | 20.7° | 0.0° |
| N12 | C13 | C14 | C18 | 158.6° | 179.9° |
| N12 | C13 | C23 | N10 | 0.1° | 0.0° |
| N12 | C13 | C23 | H23 | 179.9° | 180.0° |
| C13 | C14 | C15 | C18 | 179.3° | 179.9° |
| C13 | C14 | C15 | C16 | 178.9° | 180.0° |
| C13 | C14 | C18 | C19 | 179.1° | 180.0° |
| C14 | C13 | C23 | N10 | 179.2° | 180.0° |
| C13 | C14 | C15 | H15 | 1.1° | 0.4° |
| C13 | C14 | C18 | H18 | 0.9° | 0.0° |
| C14 | C13 | C23 | H23 | 0.8° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | F17 | 180.0° | 179.7° |
| C15 | C14 | C18 | C19 | 0.2° | 0.1° |
| C15 | C14 | C13 | C23 | 160.0° | 179.9° |
| C14 | C15 | C16 | C21 | 0.8° | 0.3° |
| C15 | C14 | C18 | H18 | 179.8° | 179.9° |
| C15 | C16 | F17 | C21 | 179.3° | 180.0° |
| C16 | C15 | C14 | C18 | 0.4° | 0.1° |
| C15 | C16 | C21 | C19 | 1.1° | 0.5° |
| C15 | C16 | C21 | F22 | 179.7° | 180.0° |
| F17 | C16 | C21 | C19 | 179.7° | 179.5° |
| F17 | C16 | C21 | F22 | 0.4° | 0.0° |
| F17 | C16 | C15 | H15 | 0.1° | 0.1° |
| C14 | C18 | C19 | H18 | 180.0° | 180.0° |
| C14 | C18 | C19 | F20 | 179.7° | 180.0° |
| C14 | C18 | C19 | C21 | 0.5° | 0.3° |
| C18 | C14 | C13 | C23 | 20.7° | 0.0° |
| C18 | C14 | C15 | H15 | 179.6° | 179.7° |
| C18 | C19 | F20 | C21 | 179.2° | 179.7° |
| C18 | C19 | C21 | F22 | 179.8° | 180.0° |
| C18 | C19 | C21 | C16 | 0.9° | 0.5° |
| F20 | C19 | C21 | F22 | 0.6° | 0.3° |
| F20 | C19 | C21 | C16 | 179.9° | 179.7° |
| F20 | C19 | C18 | H18 | 0.3° | 0.0° |
| C19 | C21 | F22 | C16 | 179.3° | 179.5° |
| C21 | C19 | C18 | H18 | 179.5° | 179.7° |
| C13 | C23 | N10 | H23 | 180.0° | 180.0° |
| O24 | C8 | C7 | O25 | 177.2° | 177.5° |
| O24 | C8 | C9 | C29 | 174.2° | 176.9° |
| O24 | C8 | C7 | H7 | 55.1° | 57.6° |
| O24 | C8 | C9 | H9 | 57.7° | 56.9° |
| C7 | O25 | C26 | C27 | 174.6° | 178.9° |
| C7 | O25 | C26 | C29 | 61.8° | 61.2° |
| O25 | C7 | C8 | H8 | 60.8° | 62.3° |
| C7 | O25 | C26 | H26 | 56.9° | 58.8° |
| O25 | C26 | C27 | C29 | 122.1° | 119.9° |
| O25 | C26 | C27 | H26 | 118.3° | 120.1° |
| O25 | C26 | C27 | O28 | 66.6° | 65.1° |
| O25 | C26 | C29 | H26 | 119.4° | 120.0° |
| O25 | C26 | C29 | O30 | 64.5° | 62.3° |
| O25 | C26 | C29 | C9 | 55.0° | 57.7° |
| C26 | O25 | C7 | H7 | 57.8° | 58.8° |
| O25 | C26 | C27 | H27A | 173.0° | 174.9° |
| O25 | C26 | C27 | H27B | 53.7° | 54.9° |
| O25 | C26 | C29 | H29 | 174.2° | 177.6° |
| C26 | C27 | O28 | H27A | 120.3° | 120.1° |
| C26 | C27 | O28 | H27B | 120.4° | 120.0° |
| C27 | C26 | C29 | H26 | 119.7° | 120.0° |
| C27 | C26 | C29 | O30 | 56.4° | 57.7° |
| C27 | C26 | C29 | C9 | 175.9° | 177.6° |
| C26 | C27 | H27A | H27B | 118.9° | 120.1° |
| C26 | C27 | O28 | H28 | 180.0° | 180.0° |
| C27 | C26 | C29 | H29 | 64.9° | 62.4° |
| O28 | C27 | C26 | C29 | 171.2° | 175.0° |
| O28 | C27 | C26 | H26 | 51.6° | 55.0° |
| O28 | C27 | H27A | H27B | 119.0° | 119.9° |
| C26 | C29 | O30 | C9 | 118.6° | 119.7° |
| C26 | C29 | O30 | H29 | 120.5° | 120.1° |
| C26 | C29 | C9 | H29 | 119.2° | 119.9° |
| C26 | C29 | C9 | H9 | 62.4° | 62.9° |
| C29 | C26 | C27 | H27A | 50.9° | 55.0° |
| C29 | C26 | C27 | H27B | 68.4° | 65.0° |
| C26 | C29 | O30 | H30 | 180.0° | 60.0° |
| O30 | C29 | C9 | H29 | 121.7° | 120.1° |
| O30 | C29 | C26 | H26 | 176.1° | 177.7° |
| O30 | C29 | C9 | H9 | 178.5° | 177.2° |
| C29 | C9 | N10 | C23 | 65.5° | 84.5° |
| C29 | C9 | C8 | H8 | 63.7° | 63.0° |
| C9 | C29 | C26 | H26 | 64.4° | 62.4° |
| C9 | C29 | O30 | H30 | 61.4° | 179.7° |
| C23 | N10 | C9 | H9 | 178.3° | 155.2° |
| C21 | C16 | C15 | H15 | 179.2° | 179.9° |
| H4A | C4 | O5 | H5 | 59.8° | 60.0° |
| H4B | C4 | O5 | H5 | 59.9° | 60.0° |
| H7 | C7 | C8 | H8 | 177.1° | 177.8° |
| H8 | C8 | C9 | H9 | 179.8° | 177.1° |
| H8 | C8 | O24 | H24 | 58.9° | 60.2° |
| H26 | C26 | C27 | H27A | 68.7° | 65.0° |
| H26 | C26 | C27 | H27B | 172.0° | 175.0° |
| H26 | C26 | C29 | H29 | 54.8° | 57.5° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
| H3A | C3 | H3B | H3C | 120.0° | 120.0° |
| H9 | C9 | C29 | H29 | 56.8° | 57.0° |
| H27A | C27 | O28 | H28 | 59.7° | 59.9° |
| H27B | C27 | O28 | H28 | 59.6° | 60.0° |
| H29 | C29 | O30 | H30 | 59.5° | 60.1° |
