Y2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N5 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.47Å | |
| C12 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.55Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | C10 | sing | 1.55Å | 1.52Å | |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C21 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| O2 | C18 | doub | 1.22Å | 1.23Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | N4 | sing | 1.29Å | 1.36Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| C22 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C18 | sing | 1.35Å | 1.34Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C18 | C19 | sing | 1.47Å | 1.35Å | |
| F1 | C1 | sing | 1.40Å | 1.33Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | doub | 1.33Å | 1.32Å | |
| C1 | F2 | sing | 1.40Å | 1.32Å | |
| C1 | F3 | sing | 1.40Å | 1.33Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C16 | C15 | 123.4° | 121.0° |
| C16 | N5 | C17 | 116.8° | 121.8° |
| N5 | C16 | H14 | 118.3° | 119.5° |
| C16 | C15 | C14 | 119.2° | 119.3° |
| C16 | C15 | H13 | 120.4° | 120.4° |
| C15 | C16 | H14 | 118.3° | 119.5° |
| N5 | C17 | C13 | 124.4° | 120.6° |
| N5 | C17 | H15 | 117.8° | 119.7° |
| C15 | C14 | C13 | 119.1° | 118.3° |
| C15 | C14 | H12 | 120.4° | 120.8° |
| C14 | C15 | H13 | 120.4° | 120.3° |
| C17 | C13 | C14 | 117.0° | 118.9° |
| C17 | C13 | C12 | 121.7° | 120.5° |
| C13 | C17 | H15 | 117.8° | 119.7° |
| C14 | C13 | C12 | 121.2° | 120.6° |
| C13 | C14 | H12 | 120.5° | 120.9° |
| C13 | C12 | C11 | 130.2° | 126.9° |
| C13 | C12 | N3 | 123.2° | 126.9° |
| C11 | C12 | N3 | 106.5° | 106.2° |
| C12 | C11 | N2 | 107.9° | 106.0° |
| C12 | C11 | H11 | 126.0° | 127.0° |
| C12 | N3 | N4 | 109.3° | 108.8° |
| C11 | N2 | N4 | 108.3° | 108.5° |
| C11 | N2 | C10 | 126.0° | 125.7° |
| N2 | C11 | H11 | 126.1° | 127.0° |
| C7 | C8 | N1 | 103.9° | 104.8° |
| C8 | C7 | O1 | 105.9° | 111.0° |
| C8 | C7 | C10 | 107.2° | 101.5° |
| C8 | C7 | H5 | 109.2° | 111.1° |
| C7 | C8 | H7 | 110.9° | 110.4° |
| C7 | C8 | H6 | 110.8° | 110.3° |
| C8 | N1 | C18 | 122.2° | 125.6° |
| C8 | N1 | C9 | 112.0° | 108.7° |
| N1 | C8 | H7 | 110.8° | 110.4° |
| N1 | C8 | H6 | 110.8° | 110.4° |
| O1 | C7 | C10 | 114.5° | 111.0° |
| C7 | O1 | C6 | 114.9° | 114.0° |
| O1 | C7 | H5 | 110.6° | 110.9° |
| C7 | C10 | N2 | 108.6° | 110.7° |
| C7 | C10 | C9 | 105.7° | 102.9° |
| C10 | C7 | H5 | 109.2° | 111.0° |
| C7 | C10 | H10 | 109.5° | 110.7° |
| O1 | C6 | C5 | 108.0° | 109.5° |
| O1 | C6 | H4 | 109.8° | 109.5° |
| O1 | C6 | H3 | 109.8° | 109.4° |
| C6 | C5 | C21 | 121.0° | 119.9° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C5 | C6 | H4 | 109.8° | 109.5° |
| C5 | C6 | H3 | 109.8° | 109.4° |
| C5 | C21 | C22 | 121.0° | 120.0° |
| C21 | C5 | C4 | 118.8° | 120.0° |
| C5 | C21 | H19 | 119.5° | 120.0° |
| C21 | C22 | C2 | 119.6° | 120.0° |
| C22 | C21 | H19 | 119.5° | 120.0° |
| C21 | C22 | H20 | 120.2° | 120.0° |
| N3 | N4 | N2 | 107.9° | 110.5° |
| O2 | C18 | N1 | 117.8° | 120.0° |
| O2 | C18 | C19 | 120.2° | 120.1° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C5 | C4 | H2 | 119.6° | 120.0° |
| N4 | N2 | C10 | 125.5° | 125.8° |
| N2 | C10 | C9 | 113.0° | 110.8° |
| N2 | C10 | H10 | 110.3° | 110.7° |
| C22 | C2 | C3 | 120.2° | 120.0° |
| C22 | C2 | C1 | 119.8° | 120.0° |
| C2 | C22 | H20 | 120.2° | 120.0° |
| C18 | N1 | C9 | 125.5° | 125.6° |
| N1 | C18 | C19 | 122.0° | 120.0° |
| N1 | C9 | C10 | 102.3° | 107.3° |
| N1 | C9 | H8 | 111.2° | 109.9° |
| N1 | C9 | H9 | 111.2° | 110.0° |
| C10 | C9 | H8 | 111.2° | 109.9° |
| C10 | C9 | H9 | 111.2° | 109.9° |
| C9 | C10 | H10 | 109.6° | 110.8° |
| C18 | C19 | C20 | 121.8° | 120.0° |
| C18 | C19 | H16 | 119.1° | 120.1° |
| F1 | C1 | C2 | 112.7° | 109.4° |
| F1 | C1 | F2 | 105.9° | 109.4° |
| F1 | C1 | F3 | 106.2° | 109.5° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C3 | C4 | H2 | 119.6° | 120.0° |
| C4 | C3 | H1 | 120.2° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H1 | 120.2° | 120.0° |
| C2 | C1 | F2 | 112.6° | 109.5° |
| C2 | C1 | F3 | 112.8° | 109.5° |
| C20 | C19 | H16 | 119.1° | 120.0° |
| C19 | C20 | H18 | 120.0° | 120.0° |
| C19 | C20 | H17 | 120.0° | 120.0° |
| F2 | C1 | F3 | 106.0° | 109.5° |
| H4 | C6 | H3 | 109.4° | 109.4° |
| H7 | C8 | H6 | 109.5° | 110.4° |
| H8 | C9 | H9 | 109.5° | 109.9° |
| H18 | C20 | H17 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C16 | C15 | H14 | 180.0° | 179.7° |
| N5 | C16 | C15 | C14 | 0.4° | 0.0° |
| C16 | N5 | C17 | C13 | 0.5° | 0.6° |
| N5 | C16 | C15 | H13 | 179.6° | 179.9° |
| C16 | N5 | C17 | H15 | 179.5° | 179.9° |
| C15 | C16 | N5 | C17 | 0.3° | 0.3° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | H12 | 179.4° | 179.7° |
| N5 | C17 | C13 | H15 | 180.0° | 179.5° |
| N5 | C17 | C13 | C14 | 0.8° | 0.6° |
| N5 | C17 | C13 | C12 | 178.1° | 179.5° |
| C17 | N5 | C16 | H14 | 179.6° | 180.0° |
| C15 | C14 | C13 | C17 | 0.8° | 0.3° |
| C15 | C14 | C13 | H12 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 178.1° | 179.7° |
| C14 | C15 | C16 | H14 | 179.6° | 179.7° |
| C17 | C13 | C14 | C12 | 177.3° | 180.0° |
| C17 | C13 | C12 | C11 | 2.7° | 0.0° |
| C17 | C13 | C12 | N3 | 178.9° | 179.9° |
| C17 | C13 | C14 | H12 | 179.2° | 180.0° |
| C14 | C13 | C12 | C11 | 174.5° | 180.0° |
| C14 | C13 | C12 | N3 | 1.7° | 0.1° |
| C13 | C14 | C15 | H13 | 179.4° | 179.9° |
| C14 | C13 | C17 | H15 | 179.3° | 179.9° |
| C13 | C12 | C11 | N3 | 176.6° | 180.0° |
| C13 | C12 | C11 | N2 | 178.8° | 179.9° |
| C13 | C12 | N3 | N4 | 178.0° | 179.8° |
| C12 | C13 | C14 | H12 | 1.9° | 0.1° |
| C13 | C12 | C11 | H11 | 1.2° | 0.3° |
| C12 | C13 | C17 | H15 | 1.9° | 0.0° |
| C12 | C11 | N2 | H11 | 180.0° | 179.7° |
| C11 | C12 | N3 | N4 | 1.1° | 0.3° |
| C12 | C11 | N2 | N4 | 2.5° | 0.3° |
| C12 | C11 | N2 | C10 | 178.3° | 179.8° |
| N3 | C12 | C11 | N2 | 2.2° | 0.0° |
| C12 | N3 | N4 | N2 | 0.5° | 0.5° |
| N3 | C12 | C11 | H11 | 177.8° | 179.7° |
| C11 | N2 | C10 | C7 | 77.3° | 85.1° |
| C11 | N2 | N4 | N3 | 1.8° | 0.5° |
| C11 | N2 | N4 | C10 | 175.8° | 179.9° |
| C11 | N2 | C10 | C9 | 39.6° | 28.4° |
| C11 | N2 | C10 | H10 | 162.7° | 151.8° |
| C7 | C8 | N1 | H7 | 119.1° | 118.9° |
| C7 | C8 | N1 | H6 | 119.1° | 118.8° |
| C8 | C7 | O1 | C10 | 117.9° | 112.1° |
| C8 | C7 | O1 | H5 | 118.2° | 124.0° |
| C8 | C7 | C10 | H5 | 118.2° | 118.1° |
| C8 | C7 | O1 | C6 | 163.6° | 97.8° |
| C8 | C7 | C10 | N2 | 142.3° | 153.9° |
| C7 | C8 | N1 | C18 | 170.4° | 155.9° |
| C7 | C8 | N1 | C9 | 15.8° | 24.2° |
| C8 | C7 | C10 | C9 | 20.7° | 35.6° |
| C7 | C8 | H7 | H6 | 122.6° | 122.3° |
| C8 | C7 | C10 | H10 | 97.2° | 82.9° |
| N1 | C8 | C7 | O1 | 126.3° | 155.1° |
| N1 | C8 | C7 | C10 | 3.7° | 37.1° |
| C8 | N1 | C18 | O2 | 1.7° | 179.9° |
| C8 | N1 | C18 | C9 | 172.9° | 179.9° |
| C8 | N1 | C9 | C10 | 28.5° | 1.1° |
| C8 | N1 | C18 | C19 | 178.7° | 0.1° |
| N1 | C8 | C7 | H5 | 114.6° | 81.0° |
| N1 | C8 | H7 | H6 | 122.6° | 122.3° |
| C8 | N1 | C9 | H8 | 147.3° | 120.5° |
| C8 | N1 | C9 | H9 | 90.4° | 118.4° |
| O1 | C7 | C10 | H5 | 124.6° | 123.8° |
| C7 | O1 | C6 | C5 | 165.6° | 180.0° |
| O1 | C7 | C10 | N2 | 100.6° | 88.1° |
| O1 | C7 | C10 | C9 | 137.8° | 153.6° |
| C7 | O1 | C6 | H4 | 45.8° | 59.9° |
| C7 | O1 | C6 | H3 | 74.6° | 60.0° |
| O1 | C7 | C8 | H7 | 7.2° | 36.2° |
| O1 | C7 | C8 | H6 | 114.6° | 86.1° |
| O1 | C7 | C10 | H10 | 19.9° | 35.1° |
| C10 | C7 | O1 | C6 | 78.5° | 150.1° |
| C7 | C10 | N2 | N4 | 97.8° | 95.1° |
| C7 | C10 | N2 | C9 | 116.9° | 113.5° |
| C7 | C10 | N2 | H10 | 120.0° | 123.2° |
| C7 | C10 | C9 | N1 | 29.0° | 22.2° |
| C7 | C10 | C9 | H10 | 117.9° | 118.4° |
| C10 | C7 | C8 | H7 | 115.5° | 81.8° |
| C10 | C7 | C8 | H6 | 122.8° | 155.9° |
| C7 | C10 | C9 | H8 | 147.9° | 97.2° |
| C7 | C10 | C9 | H9 | 89.8° | 141.8° |
| O1 | C6 | C5 | H4 | 119.8° | 120.1° |
| O1 | C6 | C5 | H3 | 119.8° | 120.0° |
| O1 | C6 | C5 | C21 | 73.5° | 90.0° |
| O1 | C6 | C5 | C4 | 104.7° | 90.0° |
| O1 | C6 | H4 | H3 | 120.7° | 120.0° |
| C6 | O1 | C7 | H5 | 45.4° | 26.2° |
| C6 | C5 | C21 | C4 | 178.2° | 180.0° |
| C6 | C5 | C21 | C22 | 179.6° | 179.4° |
| C6 | C5 | C4 | C3 | 179.5° | 180.0° |
| C6 | C5 | C4 | H2 | 0.5° | 0.3° |
| C5 | C6 | H4 | H3 | 120.7° | 120.0° |
| C6 | C5 | C21 | H19 | 0.4° | 0.0° |
| C5 | C21 | C22 | H19 | 180.0° | 179.5° |
| C5 | C21 | C22 | C2 | 0.4° | 0.9° |
| C21 | C5 | C4 | C3 | 1.2° | 0.0° |
| C21 | C5 | C4 | H2 | 178.8° | 179.7° |
| C21 | C5 | C6 | H4 | 166.7° | 30.0° |
| C21 | C5 | C6 | H3 | 46.3° | 150.0° |
| C5 | C21 | C22 | H20 | 179.6° | 180.0° |
| C22 | C21 | C5 | C4 | 1.4° | 0.6° |
| C21 | C22 | C2 | H20 | 180.0° | 179.1° |
| C21 | C22 | C2 | C3 | 0.7° | 0.7° |
| C21 | C22 | C2 | C1 | 179.8° | 179.4° |
| N3 | N4 | N2 | C10 | 177.6° | 179.6° |
| O2 | C18 | N1 | C19 | 179.6° | 180.0° |
| O2 | C18 | N1 | C9 | 171.2° | 0.0° |
| O2 | C18 | C19 | C20 | 1.0° | 0.0° |
| O2 | C18 | C19 | H16 | 179.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C4 | C5 | C6 | H4 | 15.1° | 150.0° |
| C4 | C5 | C6 | H3 | 135.5° | 30.0° |
| C5 | C4 | C3 | H1 | 179.8° | 179.7° |
| C4 | C5 | C21 | H19 | 178.7° | 180.0° |
| N4 | N2 | C10 | C9 | 145.3° | 151.5° |
| N4 | N2 | C11 | H11 | 177.5° | 180.0° |
| N4 | N2 | C10 | H10 | 22.2° | 28.1° |
| N2 | C10 | C9 | N1 | 147.7° | 140.5° |
| N2 | C10 | C9 | H10 | 123.5° | 123.3° |
| C10 | N2 | C11 | H11 | 1.7° | 0.1° |
| N2 | C10 | C7 | H5 | 24.0° | 35.8° |
| N2 | C10 | C9 | H8 | 93.5° | 21.1° |
| N2 | C10 | C9 | H9 | 28.8° | 99.9° |
| C22 | C2 | C1 | F1 | 36.0° | 150.1° |
| C22 | C2 | C3 | C4 | 0.8° | 0.1° |
| C22 | C2 | C3 | C1 | 179.1° | 179.9° |
| C22 | C2 | C1 | F2 | 155.7° | 90.0° |
| C22 | C2 | C1 | F3 | 84.3° | 30.1° |
| C22 | C2 | C3 | H1 | 179.2° | 180.0° |
| C2 | C22 | C21 | H19 | 179.6° | 179.6° |
| C18 | N1 | C9 | C10 | 158.1° | 179.0° |
| N1 | C18 | C19 | C20 | 179.4° | 180.0° |
| C18 | N1 | C8 | H7 | 51.3° | 85.2° |
| C18 | N1 | C8 | H6 | 70.5° | 37.1° |
| C18 | N1 | C9 | H8 | 39.2° | 59.6° |
| C18 | N1 | C9 | H9 | 83.1° | 61.5° |
| N1 | C18 | C19 | H16 | 0.6° | 0.0° |
| N1 | C9 | C10 | H8 | 118.8° | 119.5° |
| N1 | C9 | C10 | H9 | 118.8° | 119.6° |
| C9 | N1 | C18 | C19 | 8.4° | 180.0° |
| C9 | N1 | C8 | H7 | 135.0° | 94.7° |
| C9 | N1 | C8 | H6 | 103.3° | 143.0° |
| N1 | C9 | H8 | H9 | 123.3° | 121.2° |
| N1 | C9 | C10 | H10 | 88.8° | 96.2° |
| C9 | C10 | C7 | H5 | 97.6° | 82.6° |
| C10 | C9 | H8 | H9 | 123.3° | 121.0° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | H18 | 180.0° | 0.0° |
| C18 | C19 | C20 | H17 | 0.0° | 180.0° |
| F1 | C1 | C2 | C3 | 145.0° | 30.0° |
| F1 | C1 | C2 | F2 | 119.7° | 119.9° |
| F1 | C1 | C2 | F3 | 120.3° | 120.0° |
| F1 | C1 | F2 | F3 | 112.6° | 120.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C3 | C2 | C1 | F2 | 25.3° | 89.9° |
| C3 | C2 | C1 | F3 | 94.7° | 150.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C2 | C22 | H20 | 179.3° | 179.7° |
| C2 | C1 | F2 | F3 | 123.9° | 120.0° |
| C1 | C2 | C3 | H1 | 0.1° | 0.0° |
| C1 | C2 | C22 | H20 | 0.2° | 0.3° |
| C19 | C20 | H18 | H17 | 180.0° | 180.0° |
| H2 | C4 | C3 | H1 | 0.2° | 0.0° |
| H12 | C14 | C15 | H13 | 0.6° | 0.2° |
| H5 | C7 | C8 | H7 | 126.3° | 160.1° |
| H5 | C7 | C8 | H6 | 4.5° | 37.8° |
| H5 | C7 | C10 | H10 | 144.5° | 159.0° |
| H8 | C9 | C10 | H10 | 30.0° | 144.4° |
| H9 | C9 | C10 | H10 | 152.3° | 23.4° |
| H13 | C15 | C16 | H14 | 0.4° | 0.2° |
| H16 | C19 | C20 | H18 | 0.0° | 180.0° |
| H16 | C19 | C20 | H17 | 180.0° | 0.0° |
| H19 | C21 | C22 | H20 | 0.4° | 0.6° |
