C4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C44 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C44 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.41Å | Aromatic |
| C43 | C42 | doub | 1.38Å | 1.42Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | C47 | sing | 1.38Å | 1.41Å | Aromatic |
| C42 | C26 | sing | 1.51Å | 1.49Å | |
| C26 | C27 | sing | 1.54Å | 1.53Å | |
| C26 | N25 | sing | 1.47Å | 1.49Å | |
| C27 | C28 | sing | 1.55Å | 1.52Å | |
| C19 | N18 | sing | 1.47Å | 1.44Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C28 | C29 | sing | 1.55Å | 1.53Å | |
| N25 | C20 | sing | 1.35Å | 1.36Å | |
| N25 | C29 | sing | 1.47Å | 1.47Å | |
| O17 | C2 | doub | 1.22Å | 1.22Å | |
| N18 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| C20 | O23 | doub | 1.21Å | 1.23Å | |
| N1 | C3 | sing | 1.46Å | 1.44Å | |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N16 | sing | 1.40Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C43 | H20 | sing | 1.08Å | 1.08Å | |
| C44 | H21 | sing | 1.08Å | 1.08Å | |
| C45 | H22 | sing | 1.08Å | 1.08Å | |
| C46 | H23 | sing | 1.08Å | 1.08Å | |
| C47 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C45 | C44 | C43 | 119.1° | 120.0° |
| C44 | C45 | C46 | 121.7° | 120.0° |
| C45 | C44 | H21 | 120.5° | 120.0° |
| C44 | C45 | H22 | 119.1° | 120.0° |
| C44 | C43 | C42 | 119.6° | 120.0° |
| C44 | C43 | H20 | 120.2° | 120.0° |
| C43 | C44 | H21 | 120.5° | 120.0° |
| C45 | C46 | C47 | 120.2° | 120.0° |
| C46 | C45 | H22 | 119.1° | 120.0° |
| C45 | C46 | H23 | 119.9° | 120.0° |
| C43 | C42 | C47 | 121.4° | 120.0° |
| C43 | C42 | C26 | 117.0° | 120.0° |
| C42 | C43 | H20 | 120.2° | 120.0° |
| C46 | C47 | C42 | 117.9° | 120.0° |
| C47 | C46 | H23 | 119.9° | 120.0° |
| C46 | C47 | H24 | 121.0° | 120.0° |
| C47 | C42 | C26 | 121.6° | 120.1° |
| C42 | C47 | H24 | 121.0° | 120.0° |
| C42 | C26 | C27 | 106.5° | 109.9° |
| C42 | C26 | N25 | 112.9° | 109.9° |
| C42 | C26 | H13 | 111.1° | 109.9° |
| C27 | C26 | N25 | 104.5° | 107.3° |
| C26 | C27 | C28 | 104.0° | 103.0° |
| C27 | C26 | H13 | 110.5° | 109.9° |
| C26 | C27 | H14 | 110.8° | 110.7° |
| C26 | C27 | H15 | 110.8° | 110.7° |
| C26 | N25 | C20 | 124.6° | 125.6° |
| C26 | N25 | C29 | 108.2° | 108.7° |
| N25 | C26 | H13 | 111.1° | 109.9° |
| C27 | C28 | C29 | 102.3° | 101.5° |
| C28 | C27 | H14 | 110.8° | 110.7° |
| C28 | C27 | H15 | 110.8° | 110.7° |
| C27 | C28 | H16 | 111.2° | 111.0° |
| C27 | C28 | H17 | 111.2° | 111.0° |
| N18 | C19 | C20 | 112.4° | 109.5° |
| C19 | N18 | C2 | 124.2° | 120.0° |
| C19 | N18 | H10 | 117.9° | 120.0° |
| N18 | C19 | H11 | 108.7° | 109.5° |
| N18 | C19 | H12 | 108.7° | 109.5° |
| C19 | C20 | N25 | 118.0° | 120.0° |
| C19 | C20 | O23 | 118.7° | 119.9° |
| C20 | C19 | H11 | 108.7° | 109.5° |
| C20 | C19 | H12 | 108.7° | 109.4° |
| C28 | C29 | N25 | 107.7° | 104.7° |
| C29 | C28 | H16 | 111.2° | 111.2° |
| C29 | C28 | H17 | 111.2° | 110.9° |
| C28 | C29 | H18 | 109.9° | 110.4° |
| C28 | C29 | H19 | 109.9° | 110.4° |
| C20 | N25 | C29 | 127.2° | 125.6° |
| N25 | C20 | O23 | 123.2° | 120.1° |
| N25 | C29 | H18 | 109.9° | 110.3° |
| N25 | C29 | H19 | 109.9° | 110.4° |
| O17 | C2 | N18 | 122.9° | 120.1° |
| O17 | C2 | N1 | 121.3° | 120.0° |
| N18 | C2 | N1 | 115.6° | 120.0° |
| C2 | N18 | H10 | 117.9° | 120.0° |
| C2 | N1 | C3 | 123.4° | 120.0° |
| C2 | N1 | H1 | 118.3° | 120.0° |
| N1 | C3 | C4 | 112.3° | 109.5° |
| C3 | N1 | H1 | 118.3° | 120.0° |
| N1 | C3 | H2 | 108.8° | 109.5° |
| N1 | C3 | H3 | 108.8° | 109.5° |
| C3 | C4 | C9 | 119.8° | 119.9° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C4 | C3 | H2 | 108.8° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.4° |
| C9 | C4 | C5 | 121.1° | 120.1° |
| C4 | C9 | C8 | 118.3° | 120.0° |
| C4 | C9 | H7 | 120.9° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | H4 | 119.5° | 120.0° |
| C9 | C8 | C7 | 120.3° | 120.0° |
| C9 | C8 | H6 | 119.8° | 120.0° |
| C8 | C9 | H7 | 120.9° | 120.0° |
| C5 | C6 | C7 | 118.4° | 119.9° |
| C6 | C5 | H4 | 119.5° | 119.9° |
| C5 | C6 | H5 | 120.8° | 120.1° |
| C8 | C7 | C6 | 121.0° | 119.8° |
| C8 | C7 | N16 | 121.4° | 120.1° |
| C7 | C8 | H6 | 119.9° | 120.0° |
| C6 | C7 | N16 | 117.5° | 120.1° |
| C7 | C6 | H5 | 120.8° | 120.1° |
| C7 | N16 | H8 | 109.5° | 120.0° |
| C7 | N16 | H9 | 109.5° | 120.0° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H8 | N16 | H9 | 109.5° | 120.0° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 110.8° |
| H16 | C28 | H17 | 109.5° | 111.0° |
| H18 | C29 | H19 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C45 | C44 | C43 | H21 | 180.0° | 180.0° |
| C44 | C45 | C46 | H22 | 180.0° | 180.0° |
| C45 | C44 | C43 | C42 | 0.4° | 0.0° |
| C44 | C45 | C46 | C47 | 2.8° | 0.1° |
| C45 | C44 | C43 | H20 | 179.6° | 180.0° |
| C44 | C45 | C46 | H23 | 177.2° | 180.0° |
| C43 | C44 | C45 | C46 | 2.0° | 0.0° |
| C44 | C43 | C42 | H20 | 180.0° | 180.0° |
| C44 | C43 | C42 | C47 | 0.5° | 0.0° |
| C44 | C43 | C42 | C26 | 177.7° | 179.7° |
| C43 | C44 | C45 | H22 | 177.9° | 179.9° |
| C45 | C46 | C47 | H23 | 180.0° | 179.9° |
| C45 | C46 | C47 | C42 | 1.7° | 0.1° |
| C46 | C45 | C44 | H21 | 177.9° | 180.0° |
| C45 | C46 | C47 | H24 | 178.3° | 179.8° |
| C43 | C42 | C47 | C46 | 0.2° | 0.0° |
| C43 | C42 | C47 | C26 | 177.1° | 179.7° |
| C43 | C42 | C26 | C27 | 83.4° | 78.3° |
| C43 | C42 | C26 | N25 | 162.5° | 39.6° |
| C43 | C42 | C26 | H13 | 37.0° | 160.7° |
| C42 | C43 | C44 | H21 | 179.6° | 180.0° |
| C43 | C42 | C47 | H24 | 179.9° | 179.7° |
| C46 | C47 | C42 | H24 | 180.0° | 179.7° |
| C46 | C47 | C42 | C26 | 176.9° | 179.7° |
| C47 | C46 | C45 | H22 | 177.2° | 179.9° |
| C47 | C42 | C26 | C27 | 93.8° | 101.4° |
| C47 | C42 | C26 | N25 | 20.3° | 140.7° |
| C47 | C42 | C26 | H13 | 145.8° | 19.6° |
| C47 | C42 | C43 | H20 | 179.5° | 180.0° |
| C42 | C47 | C46 | H23 | 178.3° | 180.0° |
| C42 | C26 | C27 | N25 | 119.7° | 119.5° |
| C42 | C26 | C27 | H13 | 120.7° | 121.1° |
| C42 | C26 | N25 | H13 | 125.5° | 121.1° |
| C42 | C26 | C27 | C28 | 86.1° | 141.6° |
| C42 | C26 | N25 | C20 | 80.9° | 61.6° |
| C42 | C26 | N25 | C29 | 97.2° | 118.2° |
| C42 | C26 | C27 | H14 | 154.8° | 100.0° |
| C42 | C26 | C27 | H15 | 33.1° | 23.3° |
| C26 | C42 | C43 | H20 | 2.3° | 0.3° |
| C26 | C42 | C47 | H24 | 3.1° | 0.0° |
| C27 | C26 | N25 | H13 | 119.2° | 119.4° |
| C26 | C27 | C28 | H14 | 119.1° | 118.4° |
| C26 | C27 | C28 | H15 | 119.1° | 118.4° |
| C26 | C27 | C28 | C29 | 35.6° | 35.6° |
| C27 | C26 | N25 | C20 | 163.8° | 178.9° |
| C27 | C26 | N25 | C29 | 18.1° | 1.3° |
| C26 | C27 | H14 | H15 | 122.5° | 123.3° |
| C26 | C27 | C28 | H16 | 154.5° | 82.6° |
| C26 | C27 | C28 | H17 | 83.2° | 153.5° |
| N25 | C26 | C27 | C28 | 33.6° | 22.2° |
| C26 | N25 | C20 | C19 | 7.2° | 179.7° |
| C26 | N25 | C29 | C28 | 4.5° | 24.4° |
| C26 | N25 | C20 | C29 | 177.8° | 179.7° |
| C26 | N25 | C20 | O23 | 174.6° | 0.2° |
| N25 | C26 | C27 | H14 | 85.5° | 140.6° |
| N25 | C26 | C27 | H15 | 152.8° | 96.2° |
| C26 | N25 | C29 | H18 | 115.2° | 94.4° |
| C26 | N25 | C29 | H19 | 124.2° | 143.2° |
| C27 | C28 | C29 | H16 | 118.8° | 118.1° |
| C27 | C28 | C29 | H17 | 118.8° | 118.0° |
| C27 | C28 | C29 | N25 | 25.1° | 37.3° |
| C28 | C27 | C26 | H13 | 153.2° | 97.3° |
| C28 | C27 | H14 | H15 | 122.5° | 123.2° |
| C27 | C28 | H16 | H17 | 123.3° | 123.9° |
| C27 | C28 | C29 | H18 | 94.6° | 81.5° |
| C27 | C28 | C29 | H19 | 144.8° | 156.1° |
| N18 | C19 | C20 | H11 | 120.5° | 120.0° |
| N18 | C19 | C20 | H12 | 120.4° | 120.0° |
| N18 | C19 | C20 | N25 | 164.0° | 180.0° |
| C19 | N18 | C2 | O17 | 2.3° | 0.0° |
| C19 | N18 | C2 | H10 | 180.0° | 179.9° |
| C19 | N18 | C2 | N1 | 173.9° | 180.0° |
| N18 | C19 | C20 | O23 | 17.7° | 0.0° |
| N18 | C19 | H11 | H12 | 118.6° | 120.1° |
| C19 | C20 | N25 | O23 | 178.2° | 180.0° |
| C19 | C20 | N25 | C29 | 170.6° | 0.0° |
| C20 | C19 | N18 | C2 | 85.7° | 180.0° |
| C20 | C19 | N18 | H10 | 94.3° | 0.1° |
| C20 | C19 | H11 | H12 | 118.7° | 119.9° |
| C28 | C29 | N25 | C20 | 173.6° | 155.8° |
| C28 | C29 | N25 | H18 | 119.7° | 118.9° |
| C28 | C29 | N25 | H19 | 119.7° | 118.8° |
| C29 | C28 | C27 | H14 | 83.5° | 154.0° |
| C29 | C28 | C27 | H15 | 154.8° | 82.7° |
| C29 | C28 | H16 | H17 | 123.3° | 123.9° |
| C28 | C29 | H18 | H19 | 120.8° | 122.4° |
| N25 | C20 | C19 | H11 | 43.6° | 59.9° |
| N25 | C20 | C19 | H12 | 75.5° | 60.0° |
| C20 | N25 | C26 | H13 | 44.6° | 59.5° |
| C20 | N25 | C29 | H18 | 66.7° | 85.3° |
| C20 | N25 | C29 | H19 | 53.9° | 37.0° |
| C29 | N25 | C20 | O23 | 7.6° | 180.0° |
| C29 | N25 | C26 | H13 | 137.3° | 120.7° |
| N25 | C29 | C28 | H16 | 143.9° | 80.8° |
| N25 | C29 | C28 | H17 | 93.7° | 155.2° |
| N25 | C29 | H18 | H19 | 120.8° | 122.3° |
| O17 | C2 | N18 | N1 | 176.2° | 180.0° |
| O17 | C2 | N1 | C3 | 3.7° | 0.0° |
| O17 | C2 | N1 | H1 | 176.3° | 179.7° |
| O17 | C2 | N18 | H10 | 177.6° | 179.9° |
| N18 | C2 | N1 | C3 | 172.6° | 180.0° |
| N18 | C2 | N1 | H1 | 7.4° | 0.3° |
| C2 | N18 | C19 | H11 | 34.7° | 60.0° |
| C2 | N18 | C19 | H12 | 153.8° | 60.0° |
| C2 | N1 | C3 | H1 | 180.0° | 179.7° |
| C2 | N1 | C3 | C4 | 122.7° | 179.7° |
| C2 | N1 | C3 | H2 | 116.9° | 60.2° |
| C2 | N1 | C3 | H3 | 2.3° | 59.8° |
| N1 | C2 | N18 | H10 | 6.1° | 0.1° |
| O23 | C20 | C19 | H11 | 138.2° | 120.0° |
| O23 | C20 | C19 | H12 | 102.7° | 120.0° |
| N1 | C3 | C4 | H2 | 120.4° | 120.1° |
| N1 | C3 | C4 | H3 | 120.4° | 120.0° |
| N1 | C3 | C4 | C9 | 134.3° | 90.0° |
| N1 | C3 | C4 | C5 | 47.5° | 89.7° |
| N1 | C3 | H2 | H3 | 118.7° | 120.1° |
| C3 | C4 | C9 | C5 | 178.1° | 179.7° |
| C3 | C4 | C9 | C8 | 178.1° | 179.7° |
| C3 | C4 | C5 | C6 | 178.4° | 180.0° |
| C4 | C3 | N1 | H1 | 57.3° | 0.0° |
| C4 | C3 | H2 | H3 | 118.7° | 119.9° |
| C3 | C4 | C5 | H4 | 1.6° | 0.0° |
| C3 | C4 | C9 | H7 | 1.9° | 0.1° |
| C4 | C9 | C8 | H7 | 180.0° | 179.7° |
| C9 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C9 | C8 | C7 | 0.7° | 0.6° |
| C9 | C4 | C3 | H2 | 13.9° | 30.1° |
| C9 | C4 | C3 | H3 | 105.3° | 150.0° |
| C9 | C4 | C5 | H4 | 179.8° | 179.7° |
| C4 | C9 | C8 | H6 | 179.3° | 179.7° |
| C5 | C4 | C9 | C8 | 0.0° | 0.6° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C3 | H2 | 168.0° | 150.2° |
| C5 | C4 | C3 | H3 | 72.9° | 30.3° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| C5 | C4 | C9 | H7 | 180.0° | 179.8° |
| C9 | C8 | C7 | H6 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 1.3° | 0.3° |
| C9 | C8 | C7 | N16 | 179.9° | 179.7° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | N16 | 179.9° | 179.9° |
| C8 | C7 | C6 | N16 | 178.9° | 179.9° |
| C8 | C7 | C6 | H5 | 179.0° | 179.9° |
| C7 | C8 | C9 | H7 | 179.2° | 179.7° |
| C8 | C7 | N16 | H8 | 180.0° | 179.9° |
| C8 | C7 | N16 | H9 | 60.0° | 0.1° |
| C7 | C6 | C5 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | H6 | 178.7° | 180.0° |
| C6 | C7 | N16 | H8 | 1.1° | 0.0° |
| C6 | C7 | N16 | H9 | 121.1° | 180.0° |
| N16 | C7 | C6 | H5 | 0.1° | 0.0° |
| N16 | C7 | C8 | H6 | 0.1° | 0.1° |
| C7 | N16 | H8 | H9 | 120.0° | 180.0° |
| H1 | N1 | C3 | H2 | 63.1° | 120.0° |
| H1 | N1 | C3 | H3 | 177.7° | 119.9° |
| H4 | C5 | C6 | H5 | 0.3° | 0.1° |
| H6 | C8 | C9 | H7 | 0.8° | 0.1° |
| H10 | N18 | C19 | H11 | 145.3° | 120.1° |
| H10 | N18 | C19 | H12 | 26.1° | 119.9° |
| H13 | C26 | C27 | H14 | 34.1° | 21.1° |
| H13 | C26 | C27 | H15 | 87.7° | 144.4° |
| H14 | C27 | C28 | H16 | 35.4° | 35.8° |
| H14 | C27 | C28 | H17 | 157.7° | 88.1° |
| H15 | C27 | C28 | H16 | 86.4° | 159.1° |
| H15 | C27 | C28 | H17 | 36.0° | 35.2° |
| H16 | C28 | C29 | H18 | 24.2° | 160.4° |
| H16 | C28 | C29 | H19 | 96.3° | 38.0° |
| H17 | C28 | C29 | H18 | 146.6° | 36.4° |
| H17 | C28 | C29 | H19 | 26.0° | 86.0° |
| H20 | C43 | C44 | H21 | 0.5° | 0.0° |
| H21 | C44 | C45 | H22 | 2.1° | 0.0° |
| H22 | C45 | C46 | H23 | 2.8° | 0.0° |
| H23 | C46 | C47 | H24 | 1.7° | 0.4° |
