YD9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C9 | sing | 1.35Å | 1.35Å | |
| N6 | O3 | sing | 1.21Å | 1.41Å | Aromatic |
| N6 | C20 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C4 | doub | 1.33Å | 1.32Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| O3 | C18 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | C3 | sing | 1.39Å | 1.36Å | |
| N5 | C7 | sing | 1.40Å | 1.41Å | |
| C4 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | doub | 1.35Å | 1.34Å | Aromatic |
| C17 | N3 | sing | 1.46Å | 1.47Å | |
| C1 | N3 | sing | 1.40Å | 1.42Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C5 | sing | 1.35Å | 1.37Å | |
| C2 | N4 | sing | 1.38Å | 1.37Å | |
| C11 | F1 | sing | 1.35Å | 1.35Å | |
| C5 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| N4 | C6 | sing | 1.47Å | 1.48Å | |
| N4 | C14 | sing | 1.47Å | 1.46Å | |
| C6 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | trip | 1.17Å | 1.18Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.05Å | 1.06Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C9 | C8 | 119.1° | 120.0° |
| F2 | C9 | C10 | 118.7° | 120.0° |
| O3 | N6 | C20 | 105.3° | 111.6° |
| N6 | O3 | C18 | 107.6° | 111.5° |
| N6 | C20 | C19 | 110.6° | 106.4° |
| N6 | C20 | H16 | 124.7° | 126.8° |
| C9 | C8 | C7 | 118.9° | 120.0° |
| C8 | C9 | C10 | 122.2° | 120.0° |
| C9 | C8 | H5 | 120.5° | 120.0° |
| C8 | C7 | N5 | 119.1° | 120.0° |
| C8 | C7 | C12 | 120.2° | 120.0° |
| C7 | C8 | H5 | 120.6° | 120.0° |
| C4 | N2 | C3 | 117.1° | 121.0° |
| N2 | C4 | C1 | 122.2° | 118.8° |
| N2 | C4 | H1 | 118.9° | 120.6° |
| N2 | C3 | N5 | 116.7° | 119.0° |
| N2 | C3 | N1 | 125.0° | 122.0° |
| O3 | C18 | C17 | 118.2° | 126.8° |
| O3 | C18 | C19 | 108.6° | 106.5° |
| C3 | N5 | C7 | 130.5° | 120.0° |
| N5 | C3 | N1 | 118.3° | 119.0° |
| C3 | N5 | H10 | 114.7° | 120.0° |
| N5 | C7 | C12 | 120.8° | 120.0° |
| C7 | N5 | H10 | 114.8° | 120.0° |
| C4 | C1 | N3 | 123.4° | 121.4° |
| C4 | C1 | C2 | 117.2° | 119.0° |
| C1 | C4 | H1 | 118.9° | 120.6° |
| C9 | C10 | O1 | 121.5° | 120.0° |
| C9 | C10 | C11 | 117.4° | 120.0° |
| C3 | N1 | C2 | 117.9° | 120.4° |
| C7 | C12 | C11 | 119.0° | 120.0° |
| C7 | C12 | H6 | 120.5° | 120.0° |
| C20 | C19 | C18 | 107.8° | 103.9° |
| C20 | C19 | H15 | 126.1° | 128.0° |
| C19 | C20 | H16 | 124.7° | 126.8° |
| C17 | C18 | C19 | 133.1° | 126.7° |
| C18 | C17 | N3 | 111.6° | 109.5° |
| C18 | C17 | H13 | 108.9° | 109.4° |
| C18 | C17 | H14 | 108.9° | 109.4° |
| C18 | C19 | H15 | 126.1° | 128.0° |
| C17 | N3 | C1 | 119.9° | 120.6° |
| C17 | N3 | C5 | 117.3° | 120.9° |
| N3 | C17 | H13 | 109.0° | 109.5° |
| N3 | C17 | H14 | 109.0° | 109.5° |
| N3 | C1 | C2 | 119.4° | 119.7° |
| C1 | N3 | C5 | 122.8° | 118.5° |
| C1 | C2 | N1 | 120.7° | 118.8° |
| C1 | C2 | N4 | 121.0° | 120.3° |
| O1 | C10 | C11 | 121.1° | 120.0° |
| C10 | O1 | H11 | 109.5° | 114.1° |
| C10 | C11 | C12 | 122.2° | 120.0° |
| C10 | C11 | F1 | 118.8° | 120.0° |
| N1 | C2 | N4 | 118.3° | 120.9° |
| C12 | C11 | F1 | 119.0° | 120.0° |
| C11 | C12 | H6 | 120.5° | 120.0° |
| N3 | C5 | O2 | 120.9° | 120.5° |
| N3 | C5 | C6 | 117.4° | 119.2° |
| C2 | N4 | C6 | 121.4° | 112.1° |
| C2 | N4 | C14 | 120.4° | 111.0° |
| O2 | C5 | C6 | 121.6° | 120.3° |
| C5 | C6 | N4 | 115.6° | 110.3° |
| C5 | C6 | C13 | 110.6° | 109.3° |
| C5 | C6 | H4 | 106.5° | 109.4° |
| C6 | N4 | C14 | 118.1° | 111.0° |
| N4 | C6 | C13 | 110.5° | 110.1° |
| N4 | C6 | H4 | 106.8° | 108.4° |
| N4 | C14 | C15 | 112.8° | 109.5° |
| N4 | C14 | H2 | 108.6° | 109.5° |
| N4 | C14 | H3 | 108.6° | 109.5° |
| C13 | C6 | H4 | 106.4° | 109.3° |
| C6 | C13 | H7 | 109.5° | 109.5° |
| C6 | C13 | H8 | 109.4° | 109.5° |
| C6 | C13 | H9 | 109.5° | 109.5° |
| C14 | C15 | C16 | 179.0° | 180.0° |
| C15 | C14 | H2 | 108.6° | 109.4° |
| C15 | C14 | H3 | 108.6° | 109.5° |
| C15 | C16 | H12 | 180.0° | 180.0° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H7 | C13 | H9 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C9 | C8 | C10 | 180.0° | 179.9° |
| F2 | C9 | C8 | C7 | 179.9° | 180.0° |
| F2 | C9 | C10 | O1 | 0.0° | 0.1° |
| F2 | C9 | C10 | C11 | 180.0° | 179.8° |
| F2 | C9 | C8 | H5 | 0.1° | 0.1° |
| O3 | N6 | C20 | C19 | 0.0° | 0.3° |
| N6 | O3 | C18 | C17 | 179.5° | 179.7° |
| N6 | O3 | C18 | C19 | 0.8° | 0.4° |
| O3 | N6 | C20 | H16 | 180.0° | 179.7° |
| C20 | N6 | O3 | C18 | 0.5° | 0.5° |
| N6 | C20 | C19 | H16 | 180.0° | 180.0° |
| N6 | C20 | C19 | C18 | 0.5° | 0.0° |
| N6 | C20 | C19 | H15 | 179.5° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | N5 | 179.9° | 179.8° |
| C9 | C8 | C7 | C12 | 0.3° | 0.1° |
| C8 | C9 | C10 | O1 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C8 | C7 | N5 | C3 | 151.8° | 146.3° |
| C8 | C7 | N5 | C12 | 179.6° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C7 | C12 | C11 | 0.3° | 0.1° |
| C8 | C7 | C12 | H6 | 179.7° | 179.9° |
| C8 | C7 | N5 | H10 | 28.2° | 33.7° |
| C4 | N2 | C3 | N5 | 179.5° | 179.8° |
| N2 | C4 | C1 | H1 | 180.0° | 179.7° |
| C4 | N2 | C3 | N1 | 0.3° | 0.1° |
| N2 | C4 | C1 | N3 | 179.8° | 179.6° |
| N2 | C4 | C1 | C2 | 0.1° | 0.4° |
| N2 | C3 | N5 | N1 | 179.2° | 179.9° |
| N2 | C3 | N5 | C7 | 142.0° | 5.5° |
| C3 | N2 | C4 | C1 | 0.2° | 0.1° |
| N2 | C3 | N1 | C2 | 0.2° | 0.3° |
| C3 | N2 | C4 | H1 | 179.8° | 179.7° |
| N2 | C3 | N5 | H10 | 38.0° | 174.4° |
| O3 | C18 | C19 | C20 | 0.8° | 0.2° |
| O3 | C18 | C17 | C19 | 178.3° | 179.8° |
| O3 | C18 | C17 | N3 | 97.6° | 90.3° |
| O3 | C18 | C17 | H13 | 142.1° | 149.7° |
| O3 | C18 | C17 | H14 | 22.7° | 29.7° |
| O3 | C18 | C19 | H15 | 179.3° | 179.7° |
| C3 | N5 | C7 | H10 | 180.0° | 179.9° |
| C3 | N5 | C7 | C12 | 28.6° | 33.8° |
| N5 | C3 | N1 | C2 | 179.4° | 179.8° |
| C7 | N5 | C3 | N1 | 37.2° | 174.4° |
| N5 | C7 | C12 | C11 | 179.9° | 180.0° |
| N5 | C7 | C8 | H5 | 0.1° | 0.1° |
| N5 | C7 | C12 | H6 | 0.1° | 0.0° |
| C4 | C1 | N3 | C17 | 12.4° | 18.0° |
| C4 | C1 | N3 | C2 | 179.8° | 179.9° |
| C4 | C1 | C2 | N1 | 0.2° | 0.7° |
| C4 | C1 | N3 | C5 | 167.2° | 163.4° |
| C4 | C1 | C2 | N4 | 180.0° | 179.5° |
| C9 | C10 | O1 | C11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | F1 | 179.9° | 180.0° |
| C10 | C9 | C8 | H5 | 179.8° | 180.0° |
| C9 | C10 | O1 | H11 | 180.0° | 90.0° |
| C3 | N1 | C2 | C1 | 0.0° | 0.7° |
| C3 | N1 | C2 | N4 | 179.9° | 179.5° |
| N1 | C3 | N5 | H10 | 142.8° | 5.6° |
| C7 | C12 | C11 | C10 | 0.2° | 0.4° |
| C7 | C12 | C11 | H6 | 180.0° | 179.9° |
| C7 | C12 | C11 | F1 | 180.0° | 180.0° |
| C12 | C7 | C8 | H5 | 179.7° | 180.0° |
| C12 | C7 | N5 | H10 | 151.4° | 146.2° |
| C20 | C19 | C18 | C17 | 179.2° | 179.9° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C18 | C17 | N3 | H13 | 120.3° | 120.0° |
| C18 | C17 | N3 | H14 | 120.3° | 120.0° |
| C18 | C17 | N3 | C1 | 89.1° | 91.5° |
| C18 | C17 | N3 | C5 | 91.3° | 90.0° |
| C18 | C17 | H13 | H14 | 119.0° | 119.9° |
| C17 | C18 | C19 | H15 | 0.8° | 0.1° |
| C19 | C18 | C17 | N3 | 84.1° | 90.0° |
| C19 | C18 | C17 | H13 | 36.3° | 30.1° |
| C19 | C18 | C17 | H14 | 155.6° | 150.0° |
| C18 | C19 | C20 | H16 | 179.5° | 180.0° |
| C17 | N3 | C1 | C5 | 179.7° | 178.6° |
| C17 | N3 | C1 | C2 | 167.8° | 162.1° |
| C17 | N3 | C5 | O2 | 17.2° | 1.4° |
| C17 | N3 | C5 | C6 | 161.2° | 178.7° |
| N3 | C17 | H13 | H14 | 119.1° | 120.0° |
| N3 | C1 | C2 | N1 | 179.9° | 179.2° |
| N3 | C1 | C2 | N4 | 0.2° | 0.5° |
| C1 | N3 | C5 | O2 | 162.5° | 177.2° |
| C1 | N3 | C5 | C6 | 19.2° | 2.7° |
| N3 | C1 | C4 | H1 | 0.2° | 0.1° |
| C1 | N3 | C17 | H13 | 150.6° | 28.6° |
| C1 | N3 | C17 | H14 | 31.2° | 148.6° |
| C1 | C2 | N1 | N4 | 179.9° | 179.7° |
| C2 | C1 | N3 | C5 | 12.5° | 16.6° |
| C1 | C2 | N4 | C6 | 4.7° | 35.0° |
| C1 | C2 | N4 | C14 | 175.8° | 159.8° |
| C2 | C1 | C4 | H1 | 180.0° | 179.9° |
| O1 | C10 | C11 | C12 | 179.9° | 179.8° |
| O1 | C10 | C11 | F1 | 0.1° | 0.1° |
| C10 | C11 | C12 | F1 | 179.8° | 179.7° |
| C10 | C11 | C12 | H6 | 179.8° | 179.7° |
| C11 | C10 | O1 | H11 | 0.0° | 89.9° |
| N1 | C2 | N4 | C6 | 175.4° | 144.7° |
| N1 | C2 | N4 | C14 | 4.1° | 19.9° |
| N3 | C5 | O2 | C6 | 178.3° | 179.9° |
| N3 | C5 | C6 | N4 | 13.6° | 36.0° |
| N3 | C5 | C6 | C13 | 112.9° | 85.3° |
| N3 | C5 | C6 | H4 | 132.0° | 155.1° |
| C5 | N3 | C17 | H13 | 29.1° | 150.0° |
| C5 | N3 | C17 | H14 | 148.4° | 30.0° |
| C2 | N4 | C6 | C5 | 2.1° | 50.5° |
| C2 | N4 | C6 | C14 | 179.5° | 124.7° |
| C2 | N4 | C6 | C13 | 124.4° | 70.3° |
| C2 | N4 | C14 | C15 | 87.2° | 66.1° |
| C2 | N4 | C14 | H2 | 33.3° | 53.9° |
| C2 | N4 | C14 | H3 | 152.3° | 173.9° |
| C2 | N4 | C6 | H4 | 120.3° | 170.2° |
| F1 | C11 | C12 | H6 | 0.0° | 0.1° |
| O2 | C5 | C6 | N4 | 168.1° | 143.9° |
| O2 | C5 | C6 | C13 | 65.5° | 94.8° |
| O2 | C5 | C6 | H4 | 49.7° | 24.8° |
| C5 | C6 | N4 | C13 | 126.5° | 120.8° |
| C5 | C6 | N4 | H4 | 118.2° | 119.7° |
| C5 | C6 | N4 | C14 | 177.4° | 175.3° |
| C5 | C6 | C13 | H4 | 115.2° | 119.7° |
| C5 | C6 | C13 | H7 | 180.0° | 60.0° |
| C5 | C6 | C13 | H8 | 60.0° | 179.9° |
| C5 | C6 | C13 | H9 | 60.0° | 60.0° |
| N4 | C6 | C13 | H4 | 115.6° | 119.0° |
| C6 | N4 | C14 | C15 | 92.3° | 168.6° |
| C6 | N4 | C14 | H2 | 147.2° | 71.4° |
| C6 | N4 | C14 | H3 | 28.2° | 48.6° |
| N4 | C6 | C13 | H7 | 50.8° | 178.7° |
| N4 | C6 | C13 | H8 | 69.3° | 58.7° |
| N4 | C6 | C13 | H9 | 170.8° | 61.4° |
| C14 | N4 | C6 | C13 | 56.1° | 54.5° |
| N4 | C14 | C15 | H2 | 120.5° | 120.0° |
| N4 | C14 | C15 | H3 | 120.5° | 120.0° |
| N4 | C14 | C15 | C16 | 119.6° | 11.3° |
| N4 | C14 | H2 | H3 | 118.5° | 120.0° |
| C14 | N4 | C6 | H4 | 59.2° | 65.0° |
| C6 | C13 | H7 | H8 | 120.0° | 120.0° |
| C6 | C13 | H7 | H9 | 120.0° | 120.0° |
| C6 | C13 | H8 | H9 | 120.0° | 120.1° |
| C15 | C14 | H2 | H3 | 118.5° | 120.0° |
| C14 | C15 | C16 | H12 | 97.9° | 107.5° |
| C16 | C15 | C14 | H2 | 0.8° | 131.4° |
| C16 | C15 | C14 | H3 | 119.8° | 108.7° |
| H4 | C6 | C13 | H7 | 64.8° | 59.7° |
| H4 | C6 | C13 | H8 | 175.2° | 60.3° |
| H4 | C6 | C13 | H9 | 55.2° | 179.7° |
| H7 | C13 | H8 | H9 | 120.0° | 120.0° |
| H15 | C19 | C20 | H16 | 0.4° | 0.0° |
