YD6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.41Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C2 | C5 | sing | 1.49Å | 1.50Å | |
| C2 | N6 | doub | 1.31Å | 1.32Å | |
| C3 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | C10 | sing | 1.49Å | 1.46Å | |
| C5 | C11 | doub | 1.36Å | 1.35Å | |
| N6 | C12 | sing | 1.34Å | 1.42Å | |
| C7 | C12 | sing | 1.47Å | 1.48Å | |
| C7 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C17 | sing | 1.47Å | 1.46Å | |
| C12 | O18 | doub | 1.22Å | 1.25Å | |
| C13 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | BR27 | sing | 1.89Å | 1.89Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| C11 | H31 | sing | 1.08Å | 1.08Å | |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H39 | sing | 1.08Å | 1.08Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C25 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 117.7° | 119.9° |
| C2 | N1 | C4 | 122.2° | 120.4° |
| N1 | C2 | C5 | 117.2° | 117.4° |
| N1 | C2 | N6 | 125.2° | 123.0° |
| C3 | N1 | C4 | 120.1° | 119.7° |
| N1 | C3 | C7 | 119.8° | 118.7° |
| N1 | C3 | C8 | 121.9° | 121.6° |
| N1 | C4 | C9 | 113.6° | 110.6° |
| N1 | C4 | H29 | 108.4° | 109.3° |
| N1 | C4 | H28 | 108.4° | 109.3° |
| C5 | C2 | N6 | 117.6° | 119.6° |
| C2 | C5 | C10 | 115.5° | 114.5° |
| C2 | C5 | C11 | 117.3° | 122.8° |
| C2 | N6 | C12 | 120.5° | 121.8° |
| C7 | C3 | C8 | 118.2° | 119.7° |
| C3 | C7 | C12 | 119.9° | 118.2° |
| C3 | C7 | C13 | 120.4° | 120.0° |
| C3 | C8 | C14 | 119.9° | 119.7° |
| C3 | C8 | H30 | 120.1° | 120.1° |
| C4 | C9 | C10 | 120.1° | 118.9° |
| C4 | C9 | C15 | 119.8° | 121.7° |
| C9 | C4 | H29 | 108.4° | 109.3° |
| C9 | C4 | H28 | 108.4° | 109.3° |
| C10 | C5 | C11 | 127.2° | 122.7° |
| C5 | C10 | C9 | 118.7° | 116.8° |
| C5 | C10 | C16 | 121.4° | 122.5° |
| C5 | C11 | C17 | 129.4° | 120.1° |
| C5 | C11 | H31 | 115.3° | 120.0° |
| N6 | C12 | C7 | 116.8° | 118.3° |
| N6 | C12 | O18 | 121.5° | 120.8° |
| C12 | C7 | C13 | 119.6° | 121.8° |
| C7 | C12 | O18 | 121.6° | 120.9° |
| C7 | C13 | C19 | 120.6° | 119.5° |
| C7 | C13 | H32 | 119.7° | 120.3° |
| C8 | C14 | C19 | 121.6° | 120.7° |
| C14 | C8 | H30 | 120.1° | 120.2° |
| C8 | C14 | H33 | 119.2° | 119.6° |
| C10 | C9 | C15 | 120.1° | 119.4° |
| C9 | C10 | C16 | 119.9° | 120.7° |
| C9 | C15 | C20 | 119.4° | 119.8° |
| C9 | C15 | H34 | 120.3° | 120.1° |
| C10 | C16 | C21 | 119.2° | 119.3° |
| C10 | C16 | H35 | 120.4° | 120.4° |
| C11 | C17 | C22 | 122.0° | 120.2° |
| C11 | C17 | C23 | 119.0° | 120.1° |
| C17 | C11 | H31 | 115.3° | 119.9° |
| C13 | C19 | C14 | 119.3° | 120.4° |
| C19 | C13 | H32 | 119.7° | 120.2° |
| C13 | C19 | H36 | 120.4° | 119.8° |
| C19 | C14 | H33 | 119.2° | 119.7° |
| C14 | C19 | H36 | 120.3° | 119.8° |
| C15 | C20 | C21 | 120.6° | 120.7° |
| C15 | C20 | H37 | 119.7° | 119.7° |
| C20 | C15 | H34 | 120.3° | 120.1° |
| C16 | C21 | C20 | 120.7° | 120.0° |
| C21 | C16 | H35 | 120.4° | 120.3° |
| C16 | C21 | H38 | 119.6° | 120.0° |
| C22 | C17 | C23 | 119.0° | 119.7° |
| C17 | C22 | C24 | 119.8° | 119.8° |
| C17 | C22 | H39 | 120.1° | 120.1° |
| C17 | C23 | C25 | 121.5° | 119.8° |
| C17 | C23 | H40 | 119.3° | 120.1° |
| C21 | C20 | H37 | 119.7° | 119.6° |
| C20 | C21 | H38 | 119.6° | 120.0° |
| C22 | C24 | C26 | 120.4° | 120.2° |
| C24 | C22 | H39 | 120.1° | 120.1° |
| C22 | C24 | H41 | 119.8° | 119.9° |
| C23 | C25 | C26 | 120.0° | 120.1° |
| C25 | C23 | H40 | 119.3° | 120.0° |
| C23 | C25 | H42 | 120.0° | 119.9° |
| C24 | C26 | C25 | 119.3° | 120.4° |
| C24 | C26 | BR27 | 122.9° | 119.8° |
| C26 | C24 | H41 | 119.8° | 119.9° |
| C25 | C26 | BR27 | 117.9° | 119.8° |
| C26 | C25 | H42 | 120.0° | 120.0° |
| H29 | C4 | H28 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C4 | 178.8° | 178.8° |
| N1 | C2 | C5 | N6 | 179.7° | 179.5° |
| C2 | N1 | C3 | C7 | 2.9° | 2.4° |
| C2 | N1 | C3 | C8 | 177.2° | 177.6° |
| C2 | N1 | C4 | C9 | 24.5° | 39.5° |
| N1 | C2 | C5 | C10 | 31.3° | 32.6° |
| N1 | C2 | C5 | C11 | 147.5° | 147.4° |
| N1 | C2 | N6 | C12 | 0.8° | 1.4° |
| C2 | N1 | C4 | H29 | 145.1° | 159.8° |
| C2 | N1 | C4 | H28 | 96.1° | 80.8° |
| C3 | N1 | C2 | C5 | 177.6° | 176.4° |
| C3 | N1 | C2 | N6 | 2.7° | 3.1° |
| N1 | C3 | C7 | C8 | 179.9° | 179.9° |
| C3 | N1 | C4 | C9 | 154.2° | 141.7° |
| N1 | C3 | C7 | C12 | 1.4° | 0.1° |
| N1 | C3 | C7 | C13 | 179.4° | 179.8° |
| N1 | C3 | C8 | C14 | 179.8° | 179.9° |
| N1 | C3 | C8 | H30 | 0.2° | 0.1° |
| C3 | N1 | C4 | H29 | 33.6° | 21.4° |
| C3 | N1 | C4 | H28 | 85.2° | 98.0° |
| C4 | N1 | C2 | C5 | 3.6° | 4.8° |
| C4 | N1 | C2 | N6 | 176.0° | 175.7° |
| C4 | N1 | C3 | C7 | 175.8° | 176.5° |
| C4 | N1 | C3 | C8 | 4.0° | 3.6° |
| N1 | C4 | C9 | H29 | 120.6° | 120.3° |
| N1 | C4 | C9 | H28 | 120.6° | 120.3° |
| N1 | C4 | C9 | C10 | 26.2° | 38.2° |
| N1 | C4 | C9 | C15 | 153.6° | 142.8° |
| N1 | C4 | H29 | H28 | 118.1° | 119.5° |
| C2 | C5 | C10 | C11 | 178.7° | 180.0° |
| C5 | C2 | N6 | C12 | 179.6° | 178.1° |
| C2 | C5 | C10 | C9 | 29.6° | 32.9° |
| C2 | C5 | C10 | C16 | 151.9° | 146.1° |
| C2 | C5 | C11 | C17 | 179.5° | 171.0° |
| C2 | C5 | C11 | H31 | 0.5° | 8.9° |
| N6 | C2 | C5 | C10 | 148.3° | 146.9° |
| N6 | C2 | C5 | C11 | 32.9° | 33.1° |
| C2 | N6 | C12 | C7 | 0.8° | 1.0° |
| C2 | N6 | C12 | O18 | 177.6° | 179.1° |
| C3 | C7 | C12 | N6 | 0.5° | 1.5° |
| C3 | C7 | C12 | C13 | 178.0° | 179.9° |
| C7 | C3 | C8 | C14 | 0.4° | 0.2° |
| C3 | C7 | C12 | O18 | 177.3° | 178.6° |
| C3 | C7 | C13 | C19 | 1.1° | 0.2° |
| C7 | C3 | C8 | H30 | 179.6° | 179.8° |
| C3 | C7 | C13 | H32 | 178.9° | 179.9° |
| C8 | C3 | C7 | C12 | 178.7° | 179.8° |
| C8 | C3 | C7 | C13 | 0.7° | 0.3° |
| C3 | C8 | C14 | H30 | 180.0° | 180.0° |
| C3 | C8 | C14 | C19 | 0.4° | 0.1° |
| C3 | C8 | C14 | H33 | 179.6° | 179.9° |
| C4 | C9 | C10 | C5 | 0.7° | 3.0° |
| C4 | C9 | C10 | C15 | 179.8° | 179.0° |
| C4 | C9 | C10 | C16 | 179.2° | 177.9° |
| C4 | C9 | C15 | C20 | 179.8° | 178.2° |
| C4 | C9 | C15 | H34 | 0.2° | 1.8° |
| C9 | C4 | H29 | H28 | 118.1° | 119.4° |
| C5 | C10 | C9 | C16 | 178.6° | 179.1° |
| C5 | C10 | C9 | C15 | 179.5° | 178.0° |
| C10 | C5 | C11 | C17 | 1.8° | 8.9° |
| C5 | C10 | C16 | C21 | 179.3° | 178.3° |
| C10 | C5 | C11 | H31 | 178.2° | 171.1° |
| C5 | C10 | C16 | H35 | 0.8° | 1.7° |
| C11 | C5 | C10 | C9 | 149.1° | 147.0° |
| C11 | C5 | C10 | C16 | 29.5° | 33.9° |
| C5 | C11 | C17 | H31 | 180.0° | 180.0° |
| C5 | C11 | C17 | C22 | 59.3° | 145.2° |
| C5 | C11 | C17 | C23 | 120.2° | 35.0° |
| N6 | C12 | C7 | O18 | 176.8° | 179.9° |
| N6 | C12 | C7 | C13 | 177.5° | 178.5° |
| C12 | C7 | C13 | C19 | 179.1° | 179.9° |
| C12 | C7 | C13 | H32 | 1.0° | 0.0° |
| C13 | C7 | C12 | O18 | 0.7° | 1.4° |
| C7 | C13 | C19 | H32 | 180.0° | 179.9° |
| C7 | C13 | C19 | C14 | 1.1° | 0.1° |
| C7 | C13 | C19 | H36 | 179.0° | 180.0° |
| C8 | C14 | C19 | C13 | 0.7° | 0.0° |
| C8 | C14 | C19 | H33 | 180.0° | 180.0° |
| C8 | C14 | C19 | H36 | 179.3° | 179.9° |
| C10 | C9 | C15 | C20 | 0.4° | 0.8° |
| C9 | C10 | C16 | C21 | 0.7° | 0.7° |
| C9 | C10 | C16 | H35 | 179.3° | 179.3° |
| C10 | C9 | C15 | H34 | 179.6° | 179.2° |
| C10 | C9 | C4 | H29 | 146.8° | 158.5° |
| C10 | C9 | C4 | H28 | 94.4° | 82.1° |
| C15 | C9 | C10 | C16 | 1.0° | 1.1° |
| C9 | C15 | C20 | H34 | 180.0° | 180.0° |
| C9 | C15 | C20 | C21 | 0.5° | 0.1° |
| C9 | C15 | C20 | H37 | 179.6° | 180.0° |
| C15 | C9 | C4 | H29 | 33.0° | 22.5° |
| C15 | C9 | C4 | H28 | 85.8° | 96.9° |
| C10 | C16 | C21 | H35 | 180.0° | 180.0° |
| C10 | C16 | C21 | C20 | 0.1° | 0.0° |
| C10 | C16 | C21 | H38 | 179.8° | 180.0° |
| C11 | C17 | C22 | C23 | 179.5° | 179.8° |
| C11 | C17 | C22 | C24 | 179.7° | 180.0° |
| C11 | C17 | C23 | C25 | 179.9° | 180.0° |
| C11 | C17 | C22 | H39 | 0.3° | 0.0° |
| C11 | C17 | C23 | H40 | 0.1° | 0.0° |
| C13 | C19 | C14 | H36 | 180.0° | 179.9° |
| C13 | C19 | C14 | H33 | 179.3° | 180.0° |
| C19 | C14 | C8 | H30 | 179.6° | 179.9° |
| C14 | C19 | C13 | H32 | 179.0° | 180.0° |
| C15 | C20 | C21 | C16 | 0.7° | 0.3° |
| C15 | C20 | C21 | H37 | 180.0° | 179.9° |
| C15 | C20 | C21 | H38 | 179.3° | 179.7° |
| C16 | C21 | C20 | H38 | 180.0° | 180.0° |
| C16 | C21 | C20 | H37 | 179.3° | 179.6° |
| C17 | C22 | C24 | H39 | 180.0° | 180.0° |
| C22 | C17 | C23 | C25 | 0.4° | 0.2° |
| C17 | C22 | C24 | C26 | 0.0° | 0.1° |
| C22 | C17 | C11 | H31 | 120.7° | 34.9° |
| C22 | C17 | C23 | H40 | 179.6° | 179.8° |
| C17 | C22 | C24 | H41 | 180.0° | 180.0° |
| C23 | C17 | C22 | C24 | 0.2° | 0.2° |
| C17 | C23 | C25 | H40 | 180.0° | 180.0° |
| C17 | C23 | C25 | C26 | 0.3° | 0.0° |
| C23 | C17 | C11 | H31 | 59.8° | 144.9° |
| C23 | C17 | C22 | H39 | 179.7° | 179.7° |
| C17 | C23 | C25 | H42 | 179.7° | 180.0° |
| C20 | C21 | C16 | H35 | 179.9° | 180.0° |
| C21 | C20 | C15 | H34 | 179.5° | 179.9° |
| C22 | C24 | C26 | H41 | 180.0° | 180.0° |
| C22 | C24 | C26 | C25 | 0.1° | 0.3° |
| C22 | C24 | C26 | BR27 | 180.0° | 180.0° |
| C23 | C25 | C26 | C24 | 0.0° | 0.3° |
| C23 | C25 | C26 | H42 | 180.0° | 180.0° |
| C23 | C25 | C26 | BR27 | 179.9° | 180.0° |
| C24 | C26 | C25 | BR27 | 179.9° | 179.7° |
| C26 | C24 | C22 | H39 | 180.0° | 180.0° |
| C24 | C26 | C25 | H42 | 179.9° | 179.7° |
| C26 | C25 | C23 | H40 | 179.7° | 180.0° |
| C25 | C26 | C24 | H41 | 179.9° | 179.7° |
| BR27 | C26 | C24 | H41 | 0.0° | 0.0° |
| BR27 | C26 | C25 | H42 | 0.1° | 0.0° |
| H30 | C8 | C14 | H33 | 0.4° | 0.1° |
| H32 | C13 | C19 | H36 | 1.0° | 0.1° |
| H33 | C14 | C19 | H36 | 0.7° | 0.1° |
| H35 | C16 | C21 | H38 | 0.2° | 0.0° |
| H37 | C20 | C15 | H34 | 0.4° | 0.0° |
| H37 | C20 | C21 | H38 | 0.7° | 0.4° |
| H39 | C22 | C24 | H41 | 0.0° | 0.0° |
| H40 | C23 | C25 | H42 | 0.3° | 0.0° |
