Y12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | N9 | sing | 1.46Å | 1.48Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| N9 | C10 | sing | 1.35Å | 1.36Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | O27 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | sing | 1.46Å | 1.50Å | |
| C11 | C12 | doub | 1.35Å | 1.37Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.47Å | 1.55Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C18 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | O23 | sing | 1.36Å | 1.43Å | |
| C17 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| O23 | C24 | sing | 1.34Å | 1.38Å | |
| C24 | O26 | doub | 1.21Å | 1.25Å | |
| C24 | C25 | sing | 1.51Å | 1.49Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C16 | O19 | sing | 1.36Å | 1.43Å | |
| C16 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| O19 | C20 | sing | 1.34Å | 1.35Å | |
| C20 | O22 | doub | 1.21Å | 1.22Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.5° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C7 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C7 | C5 | C6 | 120.9° | 120.0° |
| C5 | C7 | C8 | 108.6° | 109.5° |
| C5 | C7 | H71 | 110.0° | 109.5° |
| C5 | C7 | H72 | 109.8° | 109.5° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C8 | C7 | H71 | 110.0° | 109.4° |
| C8 | C7 | H72 | 109.8° | 109.5° |
| C7 | C8 | N9 | 113.5° | 109.5° |
| C7 | C8 | H81 | 107.3° | 109.4° |
| C7 | C8 | H82 | 108.1° | 109.5° |
| H71 | C7 | H72 | 108.8° | 109.4° |
| N9 | C8 | H81 | 107.3° | 109.5° |
| N9 | C8 | H82 | 108.2° | 109.5° |
| C8 | N9 | C10 | 118.0° | 120.0° |
| C8 | N9 | HN9 | 121.0° | 120.0° |
| H81 | C8 | H82 | 112.6° | 109.5° |
| C10 | N9 | HN9 | 121.0° | 120.0° |
| N9 | C10 | O27 | 119.6° | 120.0° |
| N9 | C10 | C11 | 121.1° | 120.0° |
| O27 | C10 | C11 | 119.4° | 120.0° |
| C10 | C11 | C12 | 123.4° | 120.0° |
| C10 | C11 | H11 | 118.3° | 120.0° |
| C12 | C11 | H11 | 118.3° | 120.0° |
| C11 | C12 | C13 | 127.2° | 120.0° |
| C11 | C12 | H12 | 116.4° | 120.0° |
| C13 | C12 | H12 | 116.4° | 119.9° |
| C12 | C13 | C18 | 120.7° | 120.2° |
| C12 | C13 | C14 | 120.9° | 120.1° |
| C18 | C13 | C14 | 118.4° | 119.8° |
| C13 | C18 | C17 | 122.0° | 119.9° |
| C13 | C18 | H18 | 119.0° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C17 | C18 | H18 | 119.0° | 120.1° |
| C18 | C17 | O23 | 119.2° | 120.0° |
| C18 | C17 | C16 | 119.6° | 120.0° |
| O23 | C17 | C16 | 121.2° | 120.0° |
| C17 | O23 | C24 | 122.2° | 120.0° |
| C17 | C16 | O19 | 120.1° | 119.9° |
| C17 | C16 | C15 | 119.4° | 120.2° |
| O23 | C24 | O26 | 126.1° | 120.0° |
| O23 | C24 | C25 | 113.6° | 120.0° |
| O26 | C24 | C25 | 120.3° | 120.1° |
| C24 | C25 | H251 | 109.4° | 109.4° |
| C24 | C25 | H252 | 109.4° | 109.5° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| O19 | C16 | C15 | 120.5° | 119.9° |
| C16 | O19 | C20 | 121.8° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.2° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| O19 | C20 | O22 | 124.7° | 120.0° |
| O19 | C20 | C21 | 114.4° | 120.0° |
| O22 | C20 | C21 | 120.8° | 120.0° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.4° | 109.5° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C6 | C1 | H1 | 119.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H2 | C2 | C1 | C6 | 180.0° | 179.8° |
| H2 | C2 | C1 | H1 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C7 | C6 | 179.7° | 179.7° |
| C4 | C5 | C7 | C8 | 62.5° | 90.0° |
| C4 | C5 | C7 | H71 | 177.2° | 30.0° |
| C4 | C5 | C7 | H72 | 57.6° | 150.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.5° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| H4 | C4 | C5 | C7 | 0.4° | 0.1° |
| H4 | C4 | C5 | C6 | 179.9° | 179.8° |
| C5 | C7 | C8 | H71 | 120.4° | 120.0° |
| C5 | C7 | C8 | H72 | 120.0° | 120.0° |
| C5 | C7 | H71 | H72 | 120.2° | 120.0° |
| C5 | C7 | C8 | N9 | 77.6° | 180.0° |
| C5 | C7 | C8 | H81 | 164.1° | 60.0° |
| C5 | C7 | C8 | H82 | 42.4° | 60.0° |
| C7 | C5 | C6 | C1 | 179.6° | 179.8° |
| C7 | C5 | C6 | H6 | 0.5° | 0.2° |
| C6 | C5 | C7 | C8 | 117.3° | 90.3° |
| C6 | C5 | C7 | H71 | 3.1° | 149.7° |
| C6 | C5 | C7 | H72 | 122.7° | 29.7° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C8 | C7 | H71 | H72 | 120.3° | 120.0° |
| C7 | C8 | N9 | H81 | 118.3° | 119.9° |
| C7 | C8 | N9 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 118.9° | 120.0° |
| C7 | C8 | N9 | C10 | 178.1° | 180.0° |
| C7 | C8 | N9 | HN9 | 2.0° | 0.0° |
| H71 | C7 | C8 | N9 | 42.8° | 60.0° |
| H71 | C7 | C8 | H81 | 75.5° | 180.0° |
| H71 | C7 | C8 | H82 | 162.8° | 60.0° |
| H72 | C7 | C8 | N9 | 162.4° | 60.0° |
| H72 | C7 | C8 | H81 | 44.1° | 60.0° |
| H72 | C7 | C8 | H82 | 77.6° | 180.0° |
| N9 | C8 | H81 | H82 | 118.9° | 120.1° |
| C8 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C10 | O27 | 0.3° | 0.0° |
| C8 | N9 | C10 | C11 | 179.1° | 180.0° |
| H81 | C8 | N9 | C10 | 63.7° | 60.0° |
| H81 | C8 | N9 | HN9 | 116.3° | 119.9° |
| H82 | C8 | N9 | C10 | 58.1° | 60.0° |
| H82 | C8 | N9 | HN9 | 122.0° | 120.0° |
| N9 | C10 | O27 | C11 | 179.5° | 180.0° |
| N9 | C10 | C11 | C12 | 179.5° | 180.0° |
| N9 | C10 | C11 | H11 | 0.6° | 0.0° |
| HN9 | N9 | C10 | O27 | 179.7° | 180.0° |
| HN9 | N9 | C10 | C11 | 0.8° | 0.0° |
| O27 | C10 | C11 | C12 | 1.1° | 0.1° |
| O27 | C10 | C11 | H11 | 178.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 174.7° | 180.0° |
| C10 | C11 | C12 | H12 | 5.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C18 | 164.2° | 179.9° |
| C11 | C12 | C13 | C14 | 13.2° | 0.0° |
| H11 | C11 | C12 | C13 | 5.2° | 0.1° |
| H11 | C11 | C12 | H12 | 174.8° | NaN° |
| C12 | C13 | C18 | C14 | 177.5° | 179.9° |
| C12 | C13 | C18 | C17 | 177.1° | 179.7° |
| C12 | C13 | C18 | H18 | 2.9° | 0.1° |
| C12 | C13 | C14 | C15 | 177.3° | 180.0° |
| C12 | C13 | C14 | H14 | 2.7° | 0.1° |
| H12 | C12 | C13 | C18 | 15.8° | 0.0° |
| H12 | C12 | C13 | C14 | 166.8° | 180.0° |
| C13 | C18 | C17 | H18 | 180.0° | 179.8° |
| C13 | C18 | C17 | O23 | 179.6° | 180.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.5° |
| C18 | C13 | C14 | C15 | 0.2° | 0.1° |
| C18 | C13 | C14 | H14 | 179.9° | 180.0° |
| C14 | C13 | C18 | C17 | 0.4° | 0.2° |
| C14 | C13 | C18 | H18 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C18 | C17 | O23 | C16 | 179.7° | 179.4° |
| C18 | C17 | O23 | C24 | 101.1° | 5.8° |
| C18 | C17 | C16 | O19 | 178.7° | 179.8° |
| C18 | C17 | C16 | C15 | 0.4° | 0.5° |
| H18 | C18 | C17 | O23 | 0.4° | 0.2° |
| H18 | C18 | C17 | C16 | 179.9° | 179.7° |
| C17 | O23 | C24 | O26 | 0.2° | 6.4° |
| C17 | O23 | C24 | C25 | 179.7° | 173.6° |
| O23 | C17 | C16 | O19 | 1.0° | 0.3° |
| O23 | C17 | C16 | C15 | 179.9° | 180.0° |
| C16 | C17 | O23 | C24 | 78.6° | 173.7° |
| C17 | C16 | O19 | C15 | 179.1° | 179.7° |
| C17 | C16 | O19 | C20 | 96.9° | 83.6° |
| C17 | C16 | C15 | C14 | 0.7° | 0.2° |
| C17 | C16 | C15 | H15 | 179.3° | 179.7° |
| O23 | C24 | O26 | C25 | 179.9° | 180.0° |
| O23 | C24 | C25 | H251 | 0.5° | 90.0° |
| O23 | C24 | C25 | H252 | 119.5° | 150.0° |
| O23 | C24 | C25 | H253 | 120.6° | 30.0° |
| O26 | C24 | C25 | H251 | 179.4° | 90.0° |
| O26 | C24 | C25 | H252 | 60.6° | 30.0° |
| O26 | C24 | C25 | H253 | 59.4° | 150.0° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| C16 | O19 | C20 | O22 | 0.2° | 5.6° |
| C16 | O19 | C20 | C21 | 179.7° | 174.3° |
| O19 | C16 | C15 | C14 | 178.4° | 179.9° |
| O19 | C16 | C15 | H15 | 1.6° | 0.0° |
| C15 | C16 | O19 | C20 | 84.0° | 96.1° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| O19 | C20 | O22 | C21 | 179.9° | 179.9° |
| O19 | C20 | C21 | H211 | 77.4° | 180.0° |
| O19 | C20 | C21 | H212 | 162.6° | 59.9° |
| O19 | C20 | C21 | H213 | 42.7° | 60.0° |
| O22 | C20 | C21 | H211 | 102.7° | 0.1° |
| O22 | C20 | C21 | H212 | 17.3° | 120.0° |
| O22 | C20 | C21 | H213 | 137.2° | 120.1° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H15 | C15 | C14 | H14 | 0.4° | 0.1° |
| H6 | C6 | C1 | H1 | 0.2° | 0.1° |
