YO6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | S4 | sing | 1.71Å | 1.77Å | Aromatic |
| C1 | N7 | sing | 1.39Å | 1.39Å | |
| N2 | C3 | sing | 1.32Å | 1.40Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.49Å | |
| C3 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| S4 | C6 | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| N7 | C10 | sing | 1.40Å | 1.44Å | |
| C8 | O9 | doub | 1.21Å | 1.22Å | |
| C8 | O12 | sing | 1.34Å | 1.35Å | |
| C10 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | F13 | sing | 1.35Å | 1.33Å | |
| C11 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O12 | H22 | sing | 0.97Å | 0.95Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| N7 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | S4 | 113.9° | 110.1° |
| N2 | C1 | N7 | 122.7° | 125.0° |
| C1 | N2 | C3 | 110.0° | 116.9° |
| S4 | C1 | N7 | 123.4° | 124.9° |
| C1 | S4 | C6 | 88.9° | 90.3° |
| C1 | N7 | C10 | 126.4° | 120.0° |
| C1 | N7 | H21 | 116.8° | 120.0° |
| N2 | C3 | C5 | 117.3° | 122.7° |
| N2 | C3 | C6 | 115.6° | 114.5° |
| C5 | C3 | C6 | 127.1° | 122.7° |
| C3 | C5 | C8 | 110.8° | 109.5° |
| C3 | C5 | H18 | 109.1° | 109.5° |
| C3 | C5 | H19 | 109.1° | 109.4° |
| C3 | C6 | S4 | 111.6° | 108.1° |
| C3 | C6 | H20 | 124.2° | 125.9° |
| S4 | C6 | H20 | 124.3° | 126.0° |
| C5 | C8 | O9 | 129.3° | 120.0° |
| C5 | C8 | O12 | 112.3° | 120.0° |
| C8 | C5 | H18 | 109.2° | 109.5° |
| C8 | C5 | H19 | 109.1° | 109.5° |
| N7 | C10 | C14 | 121.0° | 120.1° |
| N7 | C10 | C15 | 119.5° | 120.1° |
| C10 | N7 | H21 | 116.8° | 120.0° |
| O9 | C8 | O12 | 118.4° | 120.0° |
| C8 | O12 | H22 | 109.5° | 117.0° |
| C14 | C10 | C15 | 119.5° | 119.8° |
| C10 | C14 | C17 | 120.6° | 120.0° |
| C10 | C14 | H23 | 119.7° | 119.9° |
| C10 | C15 | C16 | 120.4° | 120.0° |
| C10 | C15 | H24 | 119.8° | 120.0° |
| C16 | C11 | F13 | 119.1° | 120.0° |
| C16 | C11 | C17 | 121.5° | 120.1° |
| C11 | C16 | C15 | 119.4° | 120.1° |
| C11 | C16 | H25 | 120.3° | 119.9° |
| F13 | C11 | C17 | 119.5° | 120.0° |
| C11 | C17 | C14 | 118.7° | 120.1° |
| C11 | C17 | H26 | 120.7° | 120.0° |
| C14 | C17 | H26 | 120.7° | 119.9° |
| C17 | C14 | H23 | 119.7° | 120.1° |
| C16 | C15 | H24 | 119.8° | 120.0° |
| C15 | C16 | H25 | 120.3° | 120.0° |
| H18 | C5 | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | S4 | N7 | 179.6° | 179.8° |
| C1 | N2 | C3 | C5 | 179.8° | 180.0° |
| C1 | N2 | C3 | C6 | 0.8° | 0.1° |
| N2 | C1 | S4 | C6 | 0.2° | 0.0° |
| N2 | C1 | N7 | C10 | 12.0° | 173.6° |
| N2 | C1 | N7 | H21 | 168.0° | 6.5° |
| S4 | C1 | N2 | C3 | 0.6° | 0.1° |
| C1 | S4 | C6 | C3 | 0.2° | 0.0° |
| S4 | C1 | N7 | C10 | 168.4° | 6.6° |
| C1 | S4 | C6 | H20 | 179.7° | 179.9° |
| S4 | C1 | N7 | H21 | 11.5° | 173.3° |
| N7 | C1 | N2 | C3 | 179.8° | 179.8° |
| N7 | C1 | S4 | C6 | 179.8° | 179.8° |
| C1 | N7 | C10 | H21 | 180.0° | 179.9° |
| C1 | N7 | C10 | C14 | 17.6° | 36.3° |
| C1 | N7 | C10 | C15 | 162.9° | 143.5° |
| N2 | C3 | C5 | C6 | 179.3° | 179.9° |
| N2 | C3 | C6 | S4 | 0.7° | 0.1° |
| N2 | C3 | C5 | C8 | 21.2° | 55.0° |
| N2 | C3 | C5 | H18 | 141.4° | 65.0° |
| N2 | C3 | C5 | H19 | 99.0° | 175.1° |
| N2 | C3 | C6 | H20 | 179.3° | 179.9° |
| C5 | C3 | C6 | S4 | 180.0° | 180.0° |
| C3 | C5 | C8 | H18 | 120.2° | 120.0° |
| C3 | C5 | C8 | H19 | 120.2° | 120.0° |
| C3 | C5 | C8 | O9 | 29.8° | 0.0° |
| C3 | C5 | C8 | O12 | 150.7° | 180.0° |
| C3 | C5 | H18 | H19 | 119.4° | 119.9° |
| C5 | C3 | C6 | H20 | 0.0° | 0.1° |
| C3 | C6 | S4 | H20 | 180.0° | 179.9° |
| C6 | C3 | C5 | C8 | 159.5° | 125.0° |
| C6 | C3 | C5 | H18 | 39.3° | 114.9° |
| C6 | C3 | C5 | H19 | 80.3° | 5.0° |
| C5 | C8 | O9 | O12 | 179.5° | 180.0° |
| C5 | C8 | O12 | H22 | 179.6° | 180.0° |
| C8 | C5 | H18 | H19 | 119.4° | 120.0° |
| N7 | C10 | C14 | C15 | 179.5° | 179.7° |
| N7 | C10 | C14 | C17 | 179.8° | 179.8° |
| N7 | C10 | C15 | C16 | 179.6° | 179.7° |
| N7 | C10 | C15 | H24 | 0.3° | 0.3° |
| N7 | C10 | C14 | H23 | 0.1° | 0.3° |
| O9 | C8 | O12 | H22 | 0.0° | 0.1° |
| O9 | C8 | C5 | H18 | 90.4° | 120.0° |
| O9 | C8 | C5 | H19 | 150.0° | 120.0° |
| O12 | C8 | C5 | H18 | 89.1° | 59.9° |
| O12 | C8 | C5 | H19 | 30.5° | 60.0° |
| C10 | C14 | C17 | C11 | 0.7° | 0.0° |
| C10 | C14 | C17 | H23 | 180.0° | 180.0° |
| C14 | C10 | C15 | C16 | 0.1° | 0.0° |
| C14 | C10 | C15 | H24 | 179.8° | 180.0° |
| C10 | C14 | C17 | H26 | 179.3° | 180.0° |
| C14 | C10 | N7 | H21 | 162.4° | 143.9° |
| C10 | C15 | C16 | C11 | 0.4° | 0.0° |
| C15 | C10 | C14 | C17 | 0.7° | 0.0° |
| C10 | C15 | C16 | H24 | 180.0° | 180.0° |
| C10 | C15 | C16 | H25 | 179.7° | 180.0° |
| C15 | C10 | C14 | H23 | 179.4° | 180.0° |
| C15 | C10 | N7 | H21 | 17.1° | 36.4° |
| C16 | C11 | F13 | C17 | 180.0° | 179.9° |
| C16 | C11 | C17 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | H25 | 180.0° | 180.0° |
| C11 | C16 | C15 | H24 | 179.7° | 179.9° |
| C16 | C11 | C17 | H26 | 179.9° | 180.0° |
| F13 | C11 | C17 | C14 | 179.8° | 179.9° |
| F13 | C11 | C16 | C15 | 179.7° | 179.9° |
| F13 | C11 | C16 | H25 | 0.3° | 0.1° |
| F13 | C11 | C17 | H26 | 0.2° | 0.1° |
| C11 | C17 | C14 | H26 | 180.0° | 180.0° |
| C17 | C11 | C16 | C15 | 0.4° | 0.0° |
| C17 | C11 | C16 | H25 | 179.7° | 180.0° |
| C11 | C17 | C14 | H23 | 179.4° | 180.0° |
| H24 | C15 | C16 | H25 | 0.3° | 0.0° |
| H26 | C17 | C14 | H23 | 0.6° | 0.0° |
