YTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.35Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.33Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.55Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C26 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C11 | sing | 1.46Å | 1.47Å | |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.39Å | |
| C11 | C20 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | N3 | sing | 1.35Å | 1.37Å | |
| CL | C17 | sing | 1.74Å | 1.72Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.40Å | 1.31Å | |
| C13 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C14 | sing | 1.46Å | 1.49Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C1 | C2 | C3 | 117.4° | 120.6° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | H2 | 121.3° | 119.7° |
| C1 | C6 | N1 | 130.9° | 133.4° |
| C1 | C6 | C5 | 121.5° | 119.5° |
| C6 | C1 | H1 | 119.5° | 120.0° |
| C2 | C3 | O3 | 119.7° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.3° |
| C3 | C2 | H2 | 121.3° | 119.6° |
| N1 | C6 | C5 | 107.6° | 107.1° |
| C6 | N1 | C8 | 109.0° | 109.9° |
| C6 | N1 | H5 | 125.5° | 125.0° |
| C6 | C5 | C4 | 120.7° | 120.0° |
| C6 | C5 | C7 | 106.6° | 106.1° |
| N1 | C8 | C7 | 107.3° | 109.9° |
| C8 | N1 | H5 | 125.5° | 125.1° |
| N1 | C8 | H6 | 126.3° | 125.0° |
| O3 | C3 | C4 | 120.3° | 119.9° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.4° | 119.6° |
| C3 | C4 | H4 | 120.3° | 120.2° |
| C4 | C5 | C7 | 132.7° | 134.0° |
| C5 | C4 | H4 | 120.3° | 120.2° |
| C5 | C7 | C8 | 109.5° | 107.1° |
| C5 | C7 | C9 | 126.2° | 126.5° |
| C8 | C7 | C9 | 124.3° | 126.4° |
| C7 | C8 | H6 | 126.4° | 125.1° |
| C7 | C9 | C10 | 112.9° | 109.5° |
| C7 | C9 | H7 | 108.6° | 109.5° |
| C7 | C9 | H8 | 108.6° | 109.5° |
| C24 | C25 | C26 | 122.1° | 120.0° |
| C25 | C24 | C23 | 118.2° | 120.0° |
| C25 | C24 | H15 | 120.9° | 119.9° |
| C24 | C25 | H16 | 118.9° | 120.0° |
| C25 | C26 | C21 | 119.0° | 120.0° |
| C26 | C25 | H16 | 118.9° | 120.0° |
| C25 | C26 | H17 | 120.5° | 120.0° |
| C24 | C23 | C22 | 120.6° | 120.0° |
| C24 | C23 | H14 | 119.7° | 120.0° |
| C23 | C24 | H15 | 120.9° | 120.0° |
| C9 | C10 | O1 | 119.7° | 120.0° |
| C9 | C10 | N2 | 115.4° | 120.0° |
| C10 | C9 | H7 | 108.6° | 109.5° |
| C10 | C9 | H8 | 108.6° | 109.4° |
| C26 | C21 | C22 | 119.8° | 120.0° |
| C26 | C21 | C20 | 120.2° | 120.0° |
| C21 | C26 | H17 | 120.5° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C23 | C22 | H13 | 119.9° | 120.0° |
| C22 | C23 | H14 | 119.7° | 120.0° |
| O1 | C10 | N2 | 124.8° | 120.0° |
| C10 | N2 | C11 | 123.0° | 120.0° |
| C10 | N2 | H9 | 118.5° | 120.0° |
| N2 | C11 | C20 | 112.5° | 109.5° |
| N2 | C11 | C12 | 106.9° | 109.5° |
| C11 | N2 | H9 | 118.5° | 120.0° |
| N2 | C11 | H10 | 111.4° | 109.5° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C21 | C22 | H13 | 120.0° | 120.0° |
| C21 | C20 | C11 | 110.3° | 109.5° |
| C21 | C20 | H11 | 109.3° | 109.5° |
| C21 | C20 | H12 | 109.3° | 109.5° |
| C20 | C11 | C12 | 104.6° | 109.5° |
| C20 | C11 | H10 | 110.5° | 109.5° |
| C11 | C20 | H11 | 109.3° | 109.5° |
| C11 | C20 | H12 | 109.3° | 109.5° |
| C11 | C12 | O2 | 116.8° | 120.0° |
| C11 | C12 | N3 | 117.8° | 120.0° |
| C12 | C11 | H10 | 110.7° | 109.4° |
| C15 | C16 | C17 | 117.5° | 120.1° |
| C16 | C15 | C13 | 120.8° | 119.9° |
| C16 | C15 | H21 | 119.6° | 120.1° |
| C15 | C16 | H22 | 121.2° | 119.9° |
| C16 | C17 | CL | 121.1° | 119.9° |
| C16 | C17 | C18 | 121.7° | 120.1° |
| C17 | C16 | H22 | 121.2° | 120.0° |
| C15 | C13 | N3 | 120.0° | 120.1° |
| C15 | C13 | C19 | 121.3° | 119.9° |
| C13 | C15 | H21 | 119.6° | 120.0° |
| O2 | C12 | N3 | 125.3° | 120.0° |
| C12 | N3 | C13 | 120.7° | 120.0° |
| C12 | N3 | C14 | 122.8° | 120.0° |
| CL | C17 | C18 | 117.2° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C17 | C18 | H23 | 120.0° | 119.9° |
| N3 | C13 | C19 | 118.7° | 120.0° |
| C13 | N3 | C14 | 116.5° | 120.0° |
| C13 | C19 | C18 | 118.6° | 119.9° |
| C13 | C19 | H24 | 120.7° | 120.1° |
| N3 | C14 | H18 | 109.5° | 109.5° |
| N3 | C14 | H19 | 109.5° | 109.4° |
| N3 | C14 | H20 | 109.5° | 109.5° |
| C19 | C18 | H23 | 120.0° | 120.0° |
| C18 | C19 | H24 | 120.7° | 120.0° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H20 | 109.4° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | N1 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | C3 | O3 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | N1 | C5 | 179.6° | 180.0° |
| C1 | C6 | N1 | C8 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C1 | C6 | C5 | C7 | 179.2° | 179.9° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | N1 | H5 | 1.1° | 0.0° |
| C2 | C3 | O3 | C4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.9° | 0.1° |
| C3 | C2 | C1 | H1 | 179.6° | 179.8° |
| C2 | C3 | O3 | H3 | 180.0° | 90.0° |
| C2 | C3 | C4 | H4 | 178.1° | 180.0° |
| C6 | N1 | C8 | H5 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 178.3° | 180.0° |
| N1 | C6 | C5 | C7 | 1.1° | 0.1° |
| C6 | N1 | C8 | C7 | 1.3° | 0.1° |
| N1 | C6 | C1 | H1 | 0.9° | 0.2° |
| C6 | N1 | C8 | H6 | 178.7° | 180.0° |
| C5 | C6 | N1 | C8 | 1.5° | 0.0° |
| C6 | C5 | C4 | C3 | 2.0° | 0.1° |
| C6 | C5 | C4 | C7 | 179.3° | 179.8° |
| C6 | C5 | C7 | C8 | 0.4° | 0.2° |
| C6 | C5 | C7 | C9 | 179.9° | 179.9° |
| C5 | C6 | C1 | H1 | 179.4° | 179.8° |
| C6 | C5 | C4 | H4 | 178.0° | 180.0° |
| C5 | C6 | N1 | H5 | 178.5° | 180.0° |
| N1 | C8 | C7 | C5 | 0.5° | 0.2° |
| N1 | C8 | C7 | H6 | 180.0° | 179.8° |
| N1 | C8 | C7 | C9 | 179.2° | 180.0° |
| O3 | C3 | C4 | C5 | 178.1° | 180.0° |
| O3 | C3 | C2 | H2 | 1.1° | 0.1° |
| O3 | C3 | C4 | H4 | 1.9° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 178.7° | 179.9° |
| C4 | C3 | C2 | H2 | 178.9° | 180.0° |
| C4 | C3 | O3 | H3 | 0.0° | 89.9° |
| C4 | C5 | C7 | C8 | 179.0° | 180.0° |
| C4 | C5 | C7 | C9 | 0.7° | 0.2° |
| C5 | C7 | C8 | C9 | 179.8° | 179.8° |
| C5 | C7 | C9 | C10 | 99.7° | 85.0° |
| C7 | C5 | C4 | H4 | 1.3° | 0.2° |
| C5 | C7 | C8 | H6 | 179.4° | 180.0° |
| C5 | C7 | C9 | H7 | 139.7° | 154.9° |
| C5 | C7 | C9 | H8 | 20.8° | 34.9° |
| C8 | C7 | C9 | C10 | 80.0° | 95.2° |
| C7 | C8 | N1 | H5 | 178.7° | 179.9° |
| C8 | C7 | C9 | H7 | 40.5° | 24.8° |
| C8 | C7 | C9 | H8 | 159.5° | 144.8° |
| C7 | C9 | C10 | H7 | 120.5° | 120.1° |
| C7 | C9 | C10 | H8 | 120.5° | 120.0° |
| C7 | C9 | C10 | O1 | 80.1° | 0.1° |
| C7 | C9 | C10 | N2 | 102.8° | 180.0° |
| C9 | C7 | C8 | H6 | 0.8° | 0.2° |
| C7 | C9 | H7 | H8 | 118.4° | 120.0° |
| C24 | C25 | C26 | H16 | 180.0° | 179.7° |
| C25 | C24 | C23 | H15 | 180.0° | 180.0° |
| C24 | C25 | C26 | C21 | 0.9° | 0.6° |
| C25 | C24 | C23 | C22 | 1.2° | 0.0° |
| C25 | C24 | C23 | H14 | 178.7° | 180.0° |
| C24 | C25 | C26 | H17 | 179.1° | 180.0° |
| C26 | C25 | C24 | C23 | 0.8° | 0.3° |
| C25 | C26 | C21 | H17 | 180.0° | 179.5° |
| C25 | C26 | C21 | C22 | 2.1° | 0.6° |
| C25 | C26 | C21 | C20 | 179.5° | 179.7° |
| C26 | C25 | C24 | H15 | 179.2° | 179.7° |
| C24 | C23 | C22 | H14 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C24 | C23 | C22 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | H16 | 179.2° | 180.0° |
| C9 | C10 | O1 | N2 | 176.9° | 179.9° |
| C9 | C10 | N2 | C11 | 177.1° | 180.0° |
| C10 | C9 | H7 | H8 | 118.4° | 119.9° |
| C9 | C10 | N2 | H9 | 2.9° | 0.0° |
| C26 | C21 | C22 | C23 | 1.7° | 0.3° |
| C26 | C21 | C22 | C20 | 178.4° | 179.8° |
| C26 | C21 | C20 | C11 | 82.2° | 90.3° |
| C26 | C21 | C20 | H11 | 157.7° | 149.8° |
| C26 | C21 | C20 | H12 | 37.9° | 29.8° |
| C26 | C21 | C22 | H13 | 178.3° | 179.8° |
| C21 | C26 | C25 | H16 | 179.1° | 179.7° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 179.9° | 179.9° |
| C22 | C23 | C24 | H15 | 178.8° | 180.0° |
| O1 | C10 | N2 | C11 | 0.1° | 0.0° |
| O1 | C10 | C9 | H7 | 159.4° | 120.0° |
| O1 | C10 | C9 | H8 | 40.4° | 120.0° |
| O1 | C10 | N2 | H9 | 179.9° | 180.0° |
| C10 | N2 | C11 | H9 | 180.0° | 180.0° |
| C10 | N2 | C11 | C20 | 154.3° | 85.0° |
| C10 | N2 | C11 | C12 | 91.4° | 155.0° |
| N2 | C10 | C9 | H7 | 17.7° | 59.9° |
| N2 | C10 | C9 | H8 | 136.7° | 60.0° |
| C10 | N2 | C11 | H10 | 29.6° | 35.0° |
| N2 | C11 | C20 | C21 | 75.7° | 65.0° |
| N2 | C11 | C20 | C12 | 115.7° | 120.0° |
| N2 | C11 | C20 | H10 | 125.1° | 120.0° |
| N2 | C11 | C12 | H10 | 121.5° | 120.0° |
| N2 | C11 | C12 | O2 | 42.2° | 0.0° |
| N2 | C11 | C12 | N3 | 140.6° | 180.0° |
| N2 | C11 | C20 | H11 | 164.2° | 55.0° |
| N2 | C11 | C20 | H12 | 44.4° | 175.0° |
| C22 | C21 | C20 | C11 | 96.2° | 90.0° |
| C22 | C21 | C20 | H11 | 23.9° | 30.0° |
| C22 | C21 | C20 | H12 | 143.7° | 150.0° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C22 | C21 | C26 | H17 | 177.9° | 180.0° |
| C21 | C20 | C11 | H11 | 120.1° | 120.0° |
| C21 | C20 | C11 | H12 | 120.1° | 120.0° |
| C21 | C20 | C11 | C12 | 168.6° | 175.0° |
| C21 | C20 | C11 | H10 | 49.4° | 55.0° |
| C21 | C20 | H11 | H12 | 119.6° | 120.0° |
| C20 | C21 | C22 | H13 | 0.1° | 0.0° |
| C20 | C21 | C26 | H17 | 0.5° | 0.2° |
| C20 | C11 | C12 | H10 | 119.0° | 120.0° |
| C20 | C11 | C12 | O2 | 77.3° | 120.0° |
| C20 | C11 | C12 | N3 | 99.9° | 59.9° |
| C20 | C11 | N2 | H9 | 25.7° | 95.0° |
| C11 | C20 | H11 | H12 | 119.7° | 120.0° |
| C11 | C12 | O2 | N3 | 177.0° | 179.9° |
| C11 | C12 | N3 | C13 | 0.7° | 174.5° |
| C11 | C12 | N3 | C14 | 179.3° | 5.5° |
| C12 | C11 | N2 | H9 | 88.6° | 25.0° |
| C12 | C11 | C20 | H11 | 48.5° | 65.0° |
| C12 | C11 | C20 | H12 | 71.3° | 55.0° |
| C15 | C16 | C17 | H22 | 180.0° | 180.0° |
| C16 | C15 | C13 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL | 178.4° | 180.0° |
| C15 | C16 | C17 | C18 | 2.1° | 0.1° |
| C16 | C15 | C13 | N3 | 179.4° | 180.0° |
| C16 | C15 | C13 | C19 | 0.8° | 0.3° |
| C17 | C16 | C15 | C13 | 2.0° | 0.1° |
| C16 | C17 | CL | C18 | 179.5° | 179.9° |
| C16 | C17 | C18 | C19 | 1.0° | 0.2° |
| C17 | C16 | C15 | H21 | 178.0° | 180.0° |
| C16 | C17 | C18 | H23 | 179.0° | 180.0° |
| C15 | C13 | N3 | C12 | 76.7° | 65.4° |
| C15 | C13 | N3 | C19 | 179.8° | 179.7° |
| C15 | C13 | N3 | C14 | 103.3° | 114.6° |
| C15 | C13 | C19 | C18 | 0.4° | 0.6° |
| C13 | C15 | C16 | H22 | 178.0° | 179.9° |
| C15 | C13 | C19 | H24 | 179.6° | 179.7° |
| O2 | C12 | N3 | C13 | 177.7° | 5.4° |
| O2 | C12 | N3 | C14 | 2.4° | 174.5° |
| O2 | C12 | C11 | H10 | 163.7° | 120.0° |
| C12 | N3 | C13 | C14 | 180.0° | 179.9° |
| C12 | N3 | C13 | C19 | 103.5° | 114.9° |
| N3 | C12 | C11 | H10 | 19.1° | 60.1° |
| C12 | N3 | C14 | H18 | 180.0° | 90.0° |
| C12 | N3 | C14 | H19 | 60.0° | 149.9° |
| C12 | N3 | C14 | H20 | 60.0° | 30.0° |
| CL | C17 | C18 | C19 | 179.6° | 179.7° |
| CL | C17 | C16 | H22 | 1.6° | 0.0° |
| CL | C17 | C18 | H23 | 0.4° | 0.1° |
| C17 | C18 | C19 | C13 | 0.3° | 0.5° |
| C17 | C18 | C19 | H23 | 180.0° | 179.8° |
| C18 | C17 | C16 | H22 | 177.9° | 179.9° |
| C17 | C18 | C19 | H24 | 179.7° | 179.7° |
| N3 | C13 | C19 | C18 | 179.4° | 179.7° |
| C13 | N3 | C14 | H18 | 0.0° | 90.0° |
| C13 | N3 | C14 | H19 | 120.0° | 30.0° |
| C13 | N3 | C14 | H20 | 120.0° | 150.0° |
| N3 | C13 | C15 | H21 | 0.6° | 0.0° |
| N3 | C13 | C19 | H24 | 0.6° | 0.0° |
| C19 | C13 | N3 | C14 | 76.5° | 65.1° |
| C13 | C19 | C18 | H24 | 180.0° | 179.7° |
| C19 | C13 | C15 | H21 | 179.2° | 179.7° |
| C13 | C19 | C18 | H23 | 179.7° | 179.7° |
| N3 | C14 | H18 | H19 | 120.0° | 120.0° |
| N3 | C14 | H18 | H20 | 120.0° | 120.0° |
| N3 | C14 | H19 | H20 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H5 | N1 | C8 | H6 | 1.3° | 0.1° |
| H9 | N2 | C11 | H10 | 150.4° | 145.0° |
| H10 | C11 | C20 | H11 | 70.7° | 175.0° |
| H10 | C11 | C20 | H12 | 169.6° | 65.0° |
| H13 | C22 | C23 | H14 | 0.0° | 0.0° |
| H14 | C23 | C24 | H15 | 1.2° | 0.0° |
| H15 | C24 | C25 | H16 | 0.8° | 0.0° |
| H16 | C25 | C26 | H17 | 0.8° | 0.2° |
| H18 | C14 | H19 | H20 | 120.0° | 120.0° |
| H21 | C15 | C16 | H22 | 2.0° | 0.0° |
| H23 | C18 | C19 | H24 | 0.3° | 0.1° |
