Y2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | N21 | sing | 1.46Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | F6 | sing | 1.40Å | 1.32Å | |
| C5 | F7 | sing | 1.40Å | 1.34Å | |
| C5 | F8 | sing | 1.40Å | 1.32Å | |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.35Å | |
| O12 | C13 | sing | 1.43Å | 1.40Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | N15 | sing | 1.37Å | 1.43Å | |
| C14 | N18 | doub | 1.29Å | 1.35Å | |
| N15 | C16 | sing | 1.35Å | 1.41Å | |
| N15 | C20 | sing | 1.46Å | 1.46Å | |
| C16 | N17 | sing | 1.35Å | 1.40Å | |
| C16 | O19 | doub | 1.22Å | 1.22Å | |
| N17 | N18 | sing | 1.40Å | 1.36Å | |
| N21 | N22 | sing | 1.29Å | 1.41Å | Aromatic |
| N21 | N25 | sing | 1.29Å | 1.37Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.37Å | Aromatic |
| C23 | N24 | sing | 1.33Å | 1.44Å | Aromatic |
| C23 | C26 | sing | 1.51Å | 1.46Å | |
| N24 | N25 | doub | 1.29Å | 1.28Å | Aromatic |
| C10 | H31 | sing | 1.08Å | 1.08Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å | |
| N17 | H34 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N21 | 103.5° | 109.5° |
| C1 | C2 | C3 | 117.4° | 120.1° |
| C1 | C2 | C11 | 122.9° | 120.1° |
| C2 | C1 | H28 | 110.9° | 109.5° |
| C2 | C1 | H27 | 110.9° | 109.5° |
| C1 | N21 | N22 | 122.1° | 125.5° |
| C1 | N21 | N25 | 124.0° | 125.5° |
| N21 | C1 | H28 | 110.9° | 109.5° |
| N21 | C1 | H27 | 110.9° | 109.5° |
| C3 | C2 | C11 | 119.3° | 119.9° |
| C2 | C3 | C4 | 118.9° | 120.1° |
| C2 | C3 | H29 | 120.5° | 120.0° |
| C2 | C11 | C10 | 121.5° | 119.9° |
| C2 | C11 | O12 | 112.9° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C3 | C4 | C9 | 122.9° | 120.1° |
| C4 | C3 | H29 | 120.6° | 119.9° |
| C5 | C4 | C9 | 118.0° | 119.9° |
| C4 | C5 | F6 | 112.9° | 109.5° |
| C4 | C5 | F7 | 113.9° | 109.5° |
| C4 | C5 | F8 | 114.3° | 109.5° |
| C4 | C9 | C10 | 118.8° | 120.1° |
| C4 | C9 | H30 | 120.6° | 119.9° |
| F6 | C5 | F7 | 106.5° | 109.4° |
| F6 | C5 | F8 | 102.5° | 109.4° |
| F7 | C5 | F8 | 105.8° | 109.5° |
| C9 | C10 | C11 | 118.6° | 119.9° |
| C9 | C10 | H31 | 120.7° | 120.0° |
| C10 | C9 | H30 | 120.6° | 120.0° |
| C10 | C11 | O12 | 125.6° | 120.1° |
| C11 | C10 | H31 | 120.7° | 120.0° |
| C11 | O12 | C13 | 115.9° | 116.9° |
| O12 | C13 | C14 | 109.9° | 109.4° |
| O12 | C13 | H33 | 109.4° | 109.5° |
| O12 | C13 | H32 | 109.4° | 109.5° |
| C13 | C14 | N15 | 124.8° | 125.6° |
| C13 | C14 | N18 | 124.0° | 125.6° |
| C14 | C13 | H33 | 109.4° | 109.5° |
| C14 | C13 | H32 | 109.3° | 109.4° |
| N15 | C14 | N18 | 111.1° | 108.8° |
| C14 | N15 | C16 | 106.4° | 108.3° |
| C14 | N15 | C20 | 130.8° | 125.8° |
| C14 | N18 | N17 | 104.6° | 108.1° |
| C16 | N15 | C20 | 122.8° | 125.8° |
| N15 | C16 | N17 | 103.6° | 107.4° |
| N15 | C16 | O19 | 126.4° | 126.3° |
| N15 | C20 | H35 | 109.5° | 109.5° |
| N15 | C20 | H37 | 109.5° | 109.5° |
| N15 | C20 | H36 | 109.5° | 109.5° |
| N17 | C16 | O19 | 130.0° | 126.3° |
| C16 | N17 | N18 | 114.2° | 107.3° |
| C16 | N17 | H34 | 122.8° | 126.3° |
| N18 | N17 | H34 | 122.9° | 126.4° |
| N22 | N21 | N25 | 113.9° | 109.1° |
| N21 | N22 | C23 | 100.7° | 107.9° |
| N21 | N25 | N24 | 106.2° | 108.7° |
| N22 | C23 | N24 | 109.9° | 106.9° |
| N22 | C23 | C26 | 127.9° | 126.5° |
| N24 | C23 | C26 | 122.2° | 126.6° |
| C23 | N24 | N25 | 109.3° | 107.4° |
| C23 | C26 | H40 | 109.5° | 109.5° |
| C23 | C26 | H38 | 109.5° | 109.5° |
| C23 | C26 | H39 | 109.5° | 109.5° |
| H33 | C13 | H32 | 109.4° | 109.5° |
| H35 | C20 | H37 | 109.4° | 109.5° |
| H35 | C20 | H36 | 109.5° | 109.5° |
| H37 | C20 | H36 | 109.5° | 109.5° |
| H40 | C26 | H38 | 109.4° | 109.5° |
| H40 | C26 | H39 | 109.5° | 109.5° |
| H38 | C26 | H39 | 109.5° | 109.4° |
| H28 | C1 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N21 | H28 | 119.0° | 120.0° |
| C2 | C1 | N21 | H27 | 119.0° | 120.0° |
| C1 | C2 | C3 | C11 | 173.4° | 180.0° |
| C1 | C2 | C3 | C4 | 171.8° | 180.0° |
| C1 | C2 | C11 | C10 | 171.4° | 180.0° |
| C1 | C2 | C11 | O12 | 8.7° | 0.0° |
| C2 | C1 | N21 | N22 | 81.7° | 90.0° |
| C2 | C1 | N21 | N25 | 99.3° | 90.3° |
| C2 | C1 | H28 | H27 | 122.8° | 120.0° |
| C1 | C2 | C3 | H29 | 8.2° | 0.1° |
| N21 | C1 | C2 | C3 | 85.6° | 95.0° |
| N21 | C1 | C2 | C11 | 101.3° | 85.0° |
| C1 | N21 | N22 | N25 | 179.0° | 179.7° |
| C1 | N21 | N22 | C23 | 178.6° | 180.0° |
| C1 | N21 | N25 | N24 | 178.5° | 179.8° |
| N21 | C1 | H28 | H27 | 122.8° | 120.0° |
| C2 | C3 | C4 | H29 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C2 | C3 | C4 | C9 | 0.5° | 0.3° |
| C3 | C2 | C11 | C10 | 1.6° | 0.0° |
| C3 | C2 | C11 | O12 | 178.3° | 180.0° |
| C3 | C2 | C1 | H28 | 33.4° | 25.0° |
| C3 | C2 | C1 | H27 | 155.3° | 145.0° |
| C11 | C2 | C3 | C4 | 1.5° | 0.0° |
| C2 | C11 | C10 | C9 | 0.5° | 0.3° |
| C2 | C11 | C10 | O12 | 179.9° | 180.0° |
| C2 | C11 | O12 | C13 | 178.3° | 180.0° |
| C2 | C11 | C10 | H31 | 179.5° | 180.0° |
| C11 | C2 | C1 | H28 | 139.7° | 155.0° |
| C11 | C2 | C1 | H27 | 17.8° | 35.0° |
| C11 | C2 | C3 | H29 | 178.4° | 180.0° |
| C3 | C4 | C5 | C9 | 179.9° | 179.8° |
| C3 | C4 | C5 | F6 | 116.3° | 90.0° |
| C3 | C4 | C5 | F7 | 5.3° | 150.0° |
| C3 | C4 | C5 | F8 | 127.1° | 30.0° |
| C3 | C4 | C9 | C10 | 0.6° | 0.5° |
| C3 | C4 | C9 | H30 | 179.4° | 180.0° |
| C4 | C5 | F6 | F7 | 125.7° | 120.0° |
| C4 | C5 | F6 | F8 | 123.4° | 120.0° |
| C4 | C5 | F7 | F8 | 126.4° | 120.1° |
| C5 | C4 | C9 | C10 | 179.3° | 179.7° |
| C5 | C4 | C3 | H29 | 0.4° | 0.0° |
| C5 | C4 | C9 | H30 | 0.7° | 0.2° |
| C9 | C4 | C5 | F6 | 63.8° | 89.8° |
| C9 | C4 | C5 | F7 | 174.6° | 30.2° |
| C9 | C4 | C5 | F8 | 52.8° | 150.3° |
| C4 | C9 | C10 | H30 | 180.0° | 179.5° |
| C4 | C9 | C10 | C11 | 0.6° | 0.5° |
| C4 | C9 | C10 | H31 | 179.4° | 179.8° |
| C9 | C4 | C3 | H29 | 179.5° | 179.8° |
| F6 | C5 | F7 | F8 | 108.5° | 120.0° |
| C9 | C10 | C11 | H31 | 180.0° | 179.7° |
| C9 | C10 | C11 | O12 | 179.4° | 179.7° |
| C10 | C11 | O12 | C13 | 1.8° | 0.0° |
| C11 | C10 | C9 | H30 | 179.4° | 180.0° |
| C11 | O12 | C13 | C14 | 174.1° | 180.0° |
| O12 | C11 | C10 | H31 | 0.6° | 0.0° |
| C11 | O12 | C13 | H33 | 65.8° | 60.0° |
| C11 | O12 | C13 | H32 | 54.0° | 60.0° |
| O12 | C13 | C14 | H33 | 120.1° | 120.0° |
| O12 | C13 | C14 | H32 | 120.1° | 120.0° |
| O12 | C13 | C14 | N15 | 68.5° | 180.0° |
| O12 | C13 | C14 | N18 | 114.6° | 0.3° |
| O12 | C13 | H33 | H32 | 119.8° | 120.1° |
| C13 | C14 | N15 | N18 | 177.2° | 179.7° |
| C13 | C14 | N15 | C16 | 176.9° | 180.0° |
| C13 | C14 | N15 | C20 | 3.2° | 0.1° |
| C13 | C14 | N18 | N17 | 177.0° | 179.9° |
| C14 | C13 | H33 | H32 | 119.8° | 120.0° |
| C14 | N15 | C16 | C20 | 179.9° | 179.9° |
| C14 | N15 | C16 | N17 | 0.2° | 0.0° |
| C14 | N15 | C16 | O19 | 179.4° | 179.7° |
| N15 | C14 | N18 | N17 | 0.2° | 0.5° |
| N15 | C14 | C13 | H33 | 171.4° | 60.1° |
| N15 | C14 | C13 | H32 | 51.5° | 60.0° |
| C14 | N15 | C20 | H35 | 180.0° | 90.0° |
| C14 | N15 | C20 | H37 | 60.0° | 150.0° |
| C14 | N15 | C20 | H36 | 60.0° | 30.0° |
| N18 | C14 | N15 | C16 | 0.3° | 0.3° |
| N18 | C14 | N15 | C20 | 179.6° | 179.7° |
| C14 | N18 | N17 | C16 | 0.1° | 0.4° |
| N18 | C14 | C13 | H33 | 5.5° | 120.3° |
| N18 | C14 | C13 | H32 | 125.3° | 119.7° |
| C14 | N18 | N17 | H34 | 179.9° | 179.5° |
| N15 | C16 | N17 | O19 | 179.6° | 179.7° |
| N15 | C16 | N17 | N18 | 0.1° | 0.2° |
| C16 | N15 | C20 | H35 | 0.1° | 90.1° |
| C16 | N15 | C20 | H37 | 120.1° | 30.0° |
| C16 | N15 | C20 | H36 | 119.9° | 149.9° |
| N15 | C16 | N17 | H34 | 179.9° | 179.7° |
| C20 | N15 | C16 | N17 | 179.7° | 180.0° |
| C20 | N15 | C16 | O19 | 0.7° | 0.2° |
| N15 | C20 | H35 | H37 | 120.0° | 120.0° |
| N15 | C20 | H35 | H36 | 120.0° | 120.0° |
| N15 | C20 | H37 | H36 | 120.0° | 120.0° |
| C16 | N17 | N18 | H34 | 180.0° | 180.0° |
| O19 | C16 | N17 | N18 | 179.5° | 180.0° |
| O19 | C16 | N17 | H34 | 0.5° | 0.0° |
| N21 | N22 | C23 | N24 | 0.1° | 0.0° |
| N21 | N22 | C23 | C26 | 178.1° | 179.7° |
| N22 | N21 | N25 | N24 | 0.5° | 0.5° |
| N22 | N21 | C1 | H28 | 159.2° | 30.0° |
| N22 | N21 | C1 | H27 | 37.3° | 150.0° |
| N25 | N21 | N22 | C23 | 0.4° | 0.3° |
| N21 | N25 | N24 | C23 | 0.4° | 0.5° |
| N25 | N21 | C1 | H28 | 19.7° | 149.6° |
| N25 | N21 | C1 | H27 | 141.6° | 29.7° |
| N22 | C23 | N24 | C26 | 178.1° | 179.7° |
| N22 | C23 | N24 | N25 | 0.1° | 0.3° |
| N22 | C23 | C26 | H40 | 0.0° | 89.7° |
| N22 | C23 | C26 | H38 | 120.0° | 30.3° |
| N22 | C23 | C26 | H39 | 120.0° | 150.3° |
| N24 | C23 | C26 | H40 | 177.7° | 90.0° |
| N24 | C23 | C26 | H38 | 57.8° | 150.0° |
| N24 | C23 | C26 | H39 | 62.3° | 30.1° |
| C26 | C23 | N24 | N25 | 178.0° | 180.0° |
| C23 | C26 | H40 | H38 | 120.0° | 120.0° |
| C23 | C26 | H40 | H39 | 120.0° | 120.1° |
| C23 | C26 | H38 | H39 | 120.0° | 120.0° |
| H31 | C10 | C9 | H30 | 0.6° | 0.3° |
| H35 | C20 | H37 | H36 | 120.0° | 120.0° |
| H40 | C26 | H38 | H39 | 120.0° | 120.0° |
