A1IXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | RU1 | doub | 2.19Å | 1.95Å | |
| SE2 | C4 | sing | 1.85Å | 1.94Å | |
| SE2 | C6 | sing | 1.88Å | 1.86Å | |
| N3 | C4 | sing | 1.36Å | 1.35Å | |
| N3 | C5 | sing | 1.40Å | 1.41Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.42Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| C5 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7B | sing | 0.98Å | 1.10Å | |
| C7 | H7A | sing | 0.98Å | 1.10Å | |
| C10 | H10 | sing | 0.94Å | 1.08Å | |
| C11 | H11 | sing | 0.95Å | 1.08Å | |
| C9 | H9 | sing | 0.94Å | 1.08Å | |
| C12 | H12 | sing | 0.95Å | 1.08Å | |
| C13 | H13 | sing | 0.94Å | 1.08Å | |
| C14 | H14 | sing | 0.94Å | 1.08Å | |
| C15 | H15 | sing | 0.94Å | 1.08Å | |
| C16 | H16 | sing | 0.94Å | 1.08Å | |
| C17 | H17 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| RU1 | C4 | SE2 | 123.9° | 120.7° |
| RU1 | C4 | N3 | 129.9° | 120.7° |
| C4 | SE2 | C6 | 88.9° | 81.8° |
| SE2 | C4 | N3 | 106.2° | 118.7° |
| SE2 | C6 | C5 | 110.5° | 115.4° |
| SE2 | C6 | C12 | 128.9° | 123.6° |
| C4 | N3 | C5 | 120.3° | 112.2° |
| C4 | N3 | C7 | 118.9° | 119.8° |
| C5 | N3 | C7 | 120.8° | 128.0° |
| N3 | C5 | C6 | 114.1° | 112.0° |
| N3 | C5 | C9 | 126.1° | 128.6° |
| N3 | C7 | C8 | 114.1° | 112.6° |
| N3 | C7 | H7B | 108.3° | 109.2° |
| N3 | C7 | H7A | 108.3° | 109.0° |
| C6 | C5 | C9 | 119.8° | 119.4° |
| C5 | C6 | C12 | 120.5° | 121.0° |
| C7 | C8 | C13 | 121.0° | 121.1° |
| C7 | C8 | C17 | 121.3° | 120.1° |
| C8 | C7 | H7B | 108.3° | 109.0° |
| C8 | C7 | H7A | 108.3° | 109.4° |
| C5 | C9 | C10 | 119.7° | 118.5° |
| C5 | C9 | H9 | 120.2° | 120.8° |
| C9 | C10 | C11 | 120.3° | 121.7° |
| C9 | C10 | H10 | 119.8° | 119.0° |
| C10 | C9 | H9 | 120.1° | 120.6° |
| C10 | C11 | C12 | 120.4° | 120.9° |
| C11 | C10 | H10 | 119.9° | 119.3° |
| C10 | C11 | H11 | 119.8° | 119.6° |
| C11 | C12 | C6 | 119.2° | 118.5° |
| C12 | C11 | H11 | 119.8° | 119.5° |
| C11 | C12 | H12 | 120.4° | 120.8° |
| C6 | C12 | H12 | 120.3° | 120.6° |
| C8 | C13 | C14 | 121.2° | 120.5° |
| C13 | C8 | C17 | 117.7° | 118.8° |
| C8 | C13 | H13 | 119.4° | 119.8° |
| C13 | C14 | C15 | 120.1° | 120.3° |
| C14 | C13 | H13 | 119.4° | 119.7° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | C16 | 119.7° | 119.8° |
| C15 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | H15 | 120.1° | 120.2° |
| C15 | C16 | C17 | 120.2° | 120.3° |
| C16 | C15 | H15 | 120.1° | 120.1° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | C8 | 121.0° | 120.5° |
| C17 | C16 | H16 | 119.9° | 119.8° |
| C16 | C17 | H17 | 119.5° | 119.7° |
| C8 | C17 | H17 | 119.5° | 119.8° |
| H7B | C7 | H7A | 109.5° | 107.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| RU1 | C4 | SE2 | N3 | 178.8° | 180.0° |
| RU1 | C4 | SE2 | C6 | 179.5° | 179.7° |
| RU1 | C4 | N3 | C5 | 178.8° | 179.6° |
| RU1 | C4 | N3 | C7 | 1.1° | 0.2° |
| SE2 | C4 | N3 | C5 | 2.5° | 0.4° |
| SE2 | C4 | N3 | C7 | 177.6° | 179.8° |
| C4 | SE2 | C6 | C5 | 0.7° | 0.2° |
| C4 | SE2 | C6 | C12 | 176.4° | 179.8° |
| C6 | SE2 | C4 | N3 | 1.7° | 0.3° |
| SE2 | C6 | C5 | N3 | 0.5° | 0.0° |
| SE2 | C6 | C5 | C12 | 177.4° | 180.0° |
| SE2 | C6 | C5 | C9 | 176.3° | 180.0° |
| SE2 | C6 | C12 | C11 | 176.7° | 180.0° |
| SE2 | C6 | C12 | H12 | 3.3° | 0.1° |
| C4 | N3 | C5 | C7 | 179.9° | 179.8° |
| C4 | N3 | C5 | C6 | 2.1° | 0.2° |
| C4 | N3 | C7 | C8 | 108.4° | 101.5° |
| C4 | N3 | C5 | C9 | 174.4° | 179.7° |
| C4 | N3 | C7 | H7B | 12.3° | 19.7° |
| C4 | N3 | C7 | H7A | 131.0° | 137.0° |
| N3 | C5 | C6 | C9 | 176.7° | 179.9° |
| C5 | N3 | C7 | C8 | 71.6° | 78.3° |
| N3 | C5 | C9 | C10 | 178.6° | 180.0° |
| N3 | C5 | C6 | C12 | 177.8° | 179.9° |
| C5 | N3 | C7 | H7B | 167.8° | 160.5° |
| C5 | N3 | C7 | H7A | 49.1° | 43.2° |
| N3 | C5 | C9 | H9 | 1.4° | 0.1° |
| C7 | N3 | C5 | C6 | 178.0° | 180.0° |
| N3 | C7 | C8 | H7B | 120.7° | 121.3° |
| N3 | C7 | C8 | H7A | 120.7° | 121.3° |
| C7 | N3 | C5 | C9 | 5.5° | 0.1° |
| N3 | C7 | C8 | C13 | 12.0° | 103.7° |
| N3 | C7 | C8 | C17 | 166.6° | 75.9° |
| N3 | C7 | H7B | H7A | 117.9° | 118.1° |
| C6 | C5 | C9 | C10 | 2.3° | 0.1° |
| C5 | C6 | C12 | C11 | 0.2° | 0.0° |
| C6 | C5 | C9 | H9 | 177.7° | 180.0° |
| C5 | C6 | C12 | H12 | 179.8° | 179.9° |
| C7 | C8 | C13 | C17 | 178.7° | 179.6° |
| C7 | C8 | C13 | C14 | 178.9° | 179.9° |
| C7 | C8 | C17 | C16 | 178.8° | 179.9° |
| C8 | C7 | H7B | H7A | 117.9° | 118.5° |
| C7 | C8 | C13 | H13 | 1.1° | 0.3° |
| C7 | C8 | C17 | H17 | 1.2° | 0.3° |
| C5 | C9 | C10 | H9 | 180.0° | 179.9° |
| C5 | C9 | C10 | C11 | 2.6° | 0.1° |
| C9 | C5 | C6 | C12 | 1.1° | 0.0° |
| C5 | C9 | C10 | H10 | 177.4° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.7° | 0.1° |
| C9 | C10 | C11 | H11 | 178.3° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C6 | 0.5° | 0.0° |
| C11 | C10 | C9 | H9 | 177.4° | 180.0° |
| C10 | C11 | C12 | H12 | 179.5° | 179.9° |
| C11 | C12 | C6 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 178.3° | 180.0° |
| C6 | C12 | C11 | H11 | 179.5° | 179.9° |
| C8 | C13 | C14 | H13 | 180.0° | 179.8° |
| C8 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C8 | C17 | C16 | 0.1° | 0.3° |
| C13 | C8 | C7 | H7B | 108.7° | 134.9° |
| C13 | C8 | C7 | H7A | 132.7° | 17.6° |
| C8 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C8 | C17 | H17 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C8 | C17 | 0.2° | 0.3° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | H13 | 179.7° | 179.9° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C8 | 0.0° | 0.2° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C16 | C17 | C8 | H17 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C17 | C8 | C7 | H7B | 72.7° | 45.4° |
| C17 | C8 | C7 | H7A | 45.9° | 162.8° |
| C17 | C8 | C13 | H13 | 179.8° | 179.9° |
| C8 | C17 | C16 | H16 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 1.7° | 0.1° |
| H10 | C10 | C9 | H9 | 2.6° | 0.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
