Y81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.35Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.35Å | Aromatic |
| C19 | N2 | sing | 1.40Å | 1.28Å | |
| C19 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C | sing | 1.35Å | 1.42Å | |
| C13 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.38Å | Aromatic |
| C14 | N | sing | 1.40Å | 1.44Å | |
| C | O | doub | 1.21Å | 1.29Å | |
| C | C1 | sing | 1.51Å | 1.46Å | |
| C3 | C4 | doub | 1.40Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.56Å | |
| N1 | C4 | sing | 1.32Å | 1.30Å | Aromatic |
| N | C2 | sing | 1.35Å | 1.31Å | |
| N | C1 | sing | 1.47Å | 1.52Å | |
| C2 | O1 | doub | 1.22Å | 1.16Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 121.7° | 120.2° |
| C10 | C9 | C8 | 117.6° | 120.1° |
| C9 | C10 | H13 | 119.1° | 120.0° |
| C10 | C9 | H14 | 121.2° | 119.9° |
| C10 | C11 | C12 | 115.8° | 120.2° |
| C10 | C11 | H12 | 122.1° | 119.9° |
| C11 | C10 | H13 | 119.1° | 119.8° |
| C9 | C8 | C7 | 122.3° | 119.9° |
| C8 | C9 | H14 | 121.2° | 119.9° |
| C9 | C8 | H15 | 118.8° | 120.0° |
| C11 | C12 | C7 | 123.4° | 119.9° |
| C11 | C12 | H11 | 118.3° | 120.1° |
| C12 | C11 | H12 | 122.1° | 119.9° |
| C8 | C7 | C12 | 118.9° | 119.7° |
| C8 | C7 | C6 | 119.8° | 120.1° |
| C7 | C8 | H15 | 118.8° | 120.1° |
| C12 | C7 | C6 | 121.1° | 120.2° |
| C7 | C12 | H11 | 118.3° | 120.0° |
| C18 | C17 | C16 | 116.9° | 120.3° |
| C17 | C18 | C19 | 121.1° | 119.9° |
| C17 | C18 | H3 | 119.4° | 120.1° |
| C18 | C17 | H4 | 121.6° | 119.9° |
| C17 | C16 | C15 | 120.6° | 120.2° |
| C16 | C17 | H4 | 121.6° | 119.8° |
| C17 | C16 | H5 | 119.7° | 119.9° |
| C7 | C6 | C13 | 122.2° | 120.5° |
| C7 | C6 | C5 | 123.4° | 120.4° |
| C18 | C19 | N2 | 121.9° | 120.8° |
| C18 | C19 | C14 | 121.4° | 119.6° |
| C19 | C18 | H3 | 119.4° | 120.0° |
| C16 | C15 | C14 | 124.1° | 119.7° |
| C15 | C16 | H5 | 119.7° | 119.9° |
| C16 | C15 | H6 | 118.0° | 120.1° |
| C13 | C6 | C5 | 114.4° | 119.1° |
| C6 | C13 | C3 | 120.0° | 118.2° |
| C6 | C13 | H8 | 120.0° | 120.9° |
| C6 | C5 | N1 | 126.0° | 120.9° |
| C6 | C5 | H9 | 117.0° | 119.6° |
| N2 | C19 | C14 | 116.7° | 119.6° |
| C19 | N2 | C | 124.9° | 120.7° |
| C19 | N2 | H7 | 117.6° | 119.6° |
| C19 | C14 | C15 | 115.7° | 120.2° |
| C19 | C14 | N | 118.8° | 118.7° |
| C15 | C14 | N | 125.3° | 121.1° |
| C14 | C15 | H6 | 117.9° | 120.2° |
| N2 | C | O | 123.6° | 119.6° |
| N2 | C | C1 | 118.6° | 120.7° |
| C | N2 | H7 | 117.6° | 119.7° |
| C13 | C3 | C4 | 122.0° | 119.0° |
| C13 | C3 | C2 | 120.5° | 120.5° |
| C3 | C13 | H8 | 120.0° | 120.9° |
| C5 | N1 | C4 | 117.7° | 122.0° |
| N1 | C5 | H9 | 117.0° | 119.5° |
| C14 | N | C2 | 125.7° | 121.1° |
| C14 | N | C1 | 115.5° | 117.8° |
| O | C | C1 | 117.7° | 119.7° |
| C | C1 | N | 102.6° | 109.0° |
| C | C1 | H1 | 111.1° | 109.5° |
| C | C1 | H2 | 111.1° | 109.6° |
| C4 | C3 | C2 | 117.4° | 120.5° |
| C3 | C4 | N1 | 119.4° | 120.8° |
| C3 | C4 | H10 | 120.3° | 119.6° |
| C3 | C2 | N | 123.4° | 120.0° |
| C3 | C2 | O1 | 119.4° | 120.0° |
| N1 | C4 | H10 | 120.3° | 119.5° |
| C2 | N | C1 | 118.5° | 121.1° |
| N | C2 | O1 | 116.5° | 120.0° |
| N | C1 | H1 | 111.2° | 109.5° |
| N | C1 | H2 | 111.2° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C10 | C9 | C8 | H14 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 5.0° | 0.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.6° |
| C9 | C10 | C11 | H12 | 175.0° | 180.0° |
| C10 | C9 | C8 | H15 | 179.2° | 179.9° |
| C11 | C10 | C9 | C8 | 2.3° | 0.3° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 5.1° | 0.0° |
| C10 | C11 | C12 | H11 | 174.9° | 180.0° |
| C11 | C10 | C9 | H14 | 177.7° | 179.9° |
| C9 | C8 | C7 | H15 | 180.0° | 179.5° |
| C9 | C8 | C7 | C12 | 0.9° | 0.5° |
| C9 | C8 | C7 | C6 | 175.4° | 179.8° |
| C8 | C9 | C10 | H13 | 177.7° | 180.0° |
| C11 | C12 | C7 | C8 | 2.2° | 0.2° |
| C11 | C12 | C7 | H11 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 172.3° | 179.9° |
| C12 | C11 | C10 | H13 | 175.0° | 179.7° |
| C8 | C7 | C12 | C6 | 174.5° | 179.7° |
| C8 | C7 | C6 | C13 | 41.6° | 0.3° |
| C8 | C7 | C6 | C5 | 138.6° | 179.7° |
| C8 | C7 | C12 | H11 | 177.8° | 179.7° |
| C7 | C8 | C9 | H14 | 179.2° | 179.7° |
| C12 | C7 | C6 | C13 | 144.0° | 180.0° |
| C12 | C7 | C6 | C5 | 35.8° | 0.0° |
| C7 | C12 | C11 | H12 | 175.0° | 180.0° |
| C12 | C7 | C8 | H15 | 179.1° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C17 | C18 | C19 | H3 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 4.0° | 0.2° |
| C17 | C18 | C19 | N2 | 178.9° | 179.8° |
| C17 | C18 | C19 | C14 | 3.3° | 0.0° |
| C18 | C17 | C16 | H5 | 176.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| C17 | C16 | C15 | H5 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 4.6° | 0.3° |
| C16 | C17 | C18 | H3 | 179.7° | 180.0° |
| C17 | C16 | C15 | H6 | 175.4° | 180.0° |
| C7 | C6 | C13 | C5 | 179.9° | 180.0° |
| C7 | C6 | C13 | C3 | 179.8° | 180.0° |
| C7 | C6 | C5 | N1 | 175.9° | 180.0° |
| C7 | C6 | C13 | H8 | 0.2° | 0.0° |
| C7 | C6 | C5 | H9 | 4.1° | 0.0° |
| C6 | C7 | C12 | H11 | 7.8° | 0.0° |
| C6 | C7 | C8 | H15 | 4.6° | 0.3° |
| C18 | C19 | N2 | C14 | 177.9° | 179.8° |
| C18 | C19 | C14 | C15 | 2.9° | 0.1° |
| C18 | C19 | N2 | C | 164.7° | 166.0° |
| C18 | C19 | C14 | N | 178.3° | 179.9° |
| C19 | C18 | C17 | H4 | 179.7° | 180.0° |
| C18 | C19 | N2 | H7 | 15.3° | 13.8° |
| C16 | C15 | C14 | C19 | 0.9° | 0.2° |
| C16 | C15 | C14 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | N | 174.1° | 179.7° |
| C15 | C16 | C17 | H4 | 176.0° | 179.9° |
| C6 | C13 | C3 | H8 | 180.0° | 180.0° |
| C13 | C6 | C5 | N1 | 4.0° | 0.0° |
| C6 | C13 | C3 | C4 | 0.7° | 0.0° |
| C6 | C13 | C3 | C2 | 177.5° | 179.7° |
| C13 | C6 | C5 | H9 | 176.1° | 180.0° |
| C5 | C6 | C13 | C3 | 0.4° | 0.0° |
| C6 | C5 | N1 | H9 | 180.0° | 180.0° |
| C6 | C5 | N1 | C4 | 7.9° | 0.1° |
| C5 | C6 | C13 | H8 | 179.7° | 180.0° |
| N2 | C19 | C14 | C15 | 179.2° | 179.7° |
| C19 | N2 | C | H7 | 180.0° | 179.8° |
| N2 | C19 | C14 | N | 3.7° | 0.3° |
| C19 | N2 | C | O | 174.5° | 177.6° |
| C19 | N2 | C | C1 | 8.7° | 2.2° |
| N2 | C19 | C18 | H3 | 1.1° | 0.1° |
| C19 | C14 | C15 | N | 175.1° | 179.9° |
| C14 | C19 | N2 | C | 17.3° | 14.3° |
| C19 | C14 | N | C2 | 152.5° | 150.5° |
| C19 | C14 | N | C1 | 33.7° | 29.7° |
| C14 | C19 | C18 | H3 | 176.7° | 179.9° |
| C19 | C14 | C15 | H6 | 179.1° | 180.0° |
| C14 | C19 | N2 | H7 | 162.7° | 166.0° |
| C15 | C14 | N | C2 | 32.5° | 29.5° |
| C15 | C14 | N | C1 | 141.2° | 150.2° |
| C14 | C15 | C16 | H5 | 175.4° | 180.0° |
| N2 | C | O | C1 | 176.8° | 179.7° |
| N2 | C | C1 | N | 40.9° | 29.0° |
| N2 | C | C1 | H1 | 78.0° | 148.8° |
| N2 | C | C1 | H2 | 159.8° | 91.0° |
| C13 | C3 | C4 | C2 | 176.9° | 179.7° |
| C13 | C3 | C4 | N1 | 3.3° | 0.1° |
| C13 | C3 | C2 | N | 36.3° | 148.4° |
| C13 | C3 | C2 | O1 | 133.7° | 31.3° |
| C13 | C3 | C4 | H10 | 176.7° | 179.8° |
| C5 | N1 | C4 | C3 | 7.1° | 0.1° |
| C5 | N1 | C4 | H10 | 172.9° | 179.8° |
| C14 | N | C1 | C | 52.5° | 42.3° |
| C14 | N | C2 | C3 | 22.1° | 173.7° |
| C14 | N | C2 | C1 | 173.5° | 179.7° |
| C14 | N | C2 | O1 | 167.7° | 6.6° |
| C14 | N | C1 | H1 | 66.4° | 162.1° |
| C14 | N | C1 | H2 | 171.4° | 77.7° |
| N | C14 | C15 | H6 | 5.9° | 0.0° |
| O | C | C1 | N | 142.1° | 150.7° |
| O | C | C1 | H1 | 99.0° | 30.9° |
| O | C | C1 | H2 | 23.2° | 89.3° |
| O | C | N2 | H7 | 5.4° | 2.6° |
| C | C1 | N | C2 | 133.3° | 138.0° |
| C | C1 | N | H1 | 118.9° | 119.8° |
| C | C1 | N | H2 | 118.9° | 120.0° |
| C | C1 | H1 | H2 | 123.1° | 120.3° |
| C1 | C | N2 | H7 | 171.4° | 177.6° |
| C3 | C4 | N1 | H10 | 180.0° | 179.8° |
| C4 | C3 | C2 | N | 146.7° | 31.9° |
| C4 | C3 | C2 | O1 | 43.3° | 148.4° |
| C4 | C3 | C13 | H8 | 179.4° | 180.0° |
| C2 | C3 | C4 | N1 | 173.6° | 179.7° |
| C3 | C2 | N | O1 | 170.3° | 179.7° |
| C3 | C2 | N | C1 | 164.4° | 6.0° |
| C2 | C3 | C13 | H8 | 2.5° | 0.3° |
| C2 | C3 | C4 | H10 | 6.4° | 0.1° |
| C4 | N1 | C5 | H9 | 172.1° | 180.0° |
| C2 | N | C1 | H1 | 107.8° | 18.2° |
| C2 | N | C1 | H2 | 14.4° | 102.0° |
| C1 | N | C2 | O1 | 5.9° | 173.7° |
| N | C1 | H1 | H2 | 123.2° | 120.2° |
| H3 | C18 | C17 | H4 | 0.3° | 0.1° |
| H4 | C17 | C16 | H5 | 4.0° | 0.1° |
| H5 | C16 | C15 | H6 | 4.6° | 0.2° |
| H11 | C12 | C11 | H12 | 5.0° | 0.0° |
| H12 | C11 | C10 | H13 | 5.0° | 0.3° |
| H13 | C10 | C9 | H14 | 2.3° | 0.3° |
| H14 | C9 | C8 | H15 | 0.8° | 0.2° |
