9YY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C9 | sing | 1.35Å | 1.33Å | |
| N8 | C4 | sing | 1.39Å | 1.38Å | |
| N8 | C19 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C1 | sing | 1.47Å | 1.49Å | |
| C9 | O11 | doub | 1.22Å | 1.24Å | |
| C1 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.40Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N7 | C12 | sing | 1.47Å | 1.46Å | |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | N27 | sing | 1.40Å | 1.39Å | |
| C21 | C25 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| N27 | C26 | sing | 1.34Å | 1.37Å | |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | O28 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| N27 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C4 | 117.7° | 122.0° |
| N3 | C2 | C1 | 124.5° | 120.8° |
| N3 | C2 | H10 | 117.7° | 119.6° |
| N3 | C4 | N8 | 114.6° | 119.5° |
| N3 | C4 | C5 | 123.1° | 121.0° |
| C2 | C1 | C9 | 120.3° | 120.6° |
| C2 | C1 | C6 | 117.8° | 118.8° |
| C1 | C2 | H10 | 117.7° | 119.6° |
| N10 | C9 | C1 | 118.1° | 120.0° |
| N10 | C9 | O11 | 122.3° | 120.0° |
| C9 | N10 | H14 | 120.0° | 120.0° |
| C9 | N10 | H15 | 120.0° | 120.0° |
| C4 | N8 | C19 | 130.4° | 120.0° |
| N8 | C4 | C5 | 122.3° | 119.5° |
| C4 | N8 | H13 | 114.8° | 120.0° |
| N8 | C19 | C24 | 119.3° | 120.2° |
| N8 | C19 | C20 | 120.9° | 120.2° |
| C19 | N8 | H13 | 114.8° | 120.0° |
| C4 | C5 | C6 | 118.9° | 119.2° |
| C4 | C5 | H11 | 120.6° | 120.4° |
| C1 | C9 | O11 | 119.6° | 120.0° |
| C9 | C1 | C6 | 121.9° | 120.6° |
| C1 | C6 | C5 | 117.9° | 118.2° |
| C1 | C6 | N7 | 120.9° | 120.9° |
| C19 | C24 | C23 | 120.9° | 120.3° |
| C24 | C19 | C20 | 119.9° | 119.7° |
| C19 | C24 | H7 | 119.5° | 119.8° |
| C24 | C23 | C22 | 118.7° | 120.2° |
| C24 | C23 | H6 | 120.6° | 120.0° |
| C23 | C24 | H7 | 119.6° | 119.8° |
| C19 | C20 | C21 | 119.3° | 119.9° |
| C19 | C20 | H5 | 120.4° | 120.0° |
| C5 | C6 | N7 | 121.2° | 120.9° |
| C6 | C5 | H11 | 120.6° | 120.4° |
| C6 | N7 | C12 | 121.4° | 120.0° |
| C6 | N7 | H12 | 106.4° | 120.0° |
| C23 | C22 | C21 | 121.1° | 119.1° |
| C23 | C22 | N27 | 129.5° | 130.8° |
| C22 | C23 | H6 | 120.6° | 119.8° |
| C20 | C21 | C22 | 120.1° | 120.9° |
| C20 | C21 | C25 | 131.8° | 132.8° |
| C21 | C20 | H5 | 120.3° | 120.1° |
| N7 | C12 | C13 | 113.9° | 109.5° |
| N7 | C12 | H8 | 108.4° | 109.4° |
| N7 | C12 | H9 | 108.4° | 109.4° |
| C12 | N7 | H12 | 106.4° | 120.0° |
| C21 | C22 | N27 | 109.4° | 110.2° |
| C22 | C21 | C25 | 108.1° | 106.4° |
| C22 | N27 | C26 | 111.6° | 112.2° |
| C22 | N27 | H19 | 124.2° | 123.9° |
| C21 | C25 | C26 | 103.3° | 104.1° |
| C21 | C25 | H17 | 111.0° | 110.5° |
| C21 | C25 | H18 | 111.0° | 110.5° |
| C12 | C13 | C18 | 121.5° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C13 | C12 | H8 | 108.3° | 109.5° |
| C13 | C12 | H9 | 108.3° | 109.5° |
| N27 | C26 | C25 | 107.6° | 107.1° |
| N27 | C26 | O28 | 125.5° | 126.4° |
| C26 | N27 | H19 | 124.2° | 123.9° |
| C13 | C18 | C17 | 120.7° | 120.0° |
| C18 | C13 | C14 | 118.6° | 120.0° |
| C13 | C18 | H1 | 119.7° | 119.9° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C17 | C18 | H1 | 119.7° | 120.0° |
| C18 | C17 | H2 | 119.9° | 120.0° |
| C25 | C26 | O28 | 126.9° | 126.5° |
| C26 | C25 | H17 | 111.0° | 110.5° |
| C26 | C25 | H18 | 111.0° | 110.5° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C13 | C14 | H16 | 119.6° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.0° |
| C16 | C17 | H2 | 119.9° | 120.0° |
| C17 | C16 | H3 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H4 | 119.9° | 120.0° |
| C15 | C14 | H16 | 119.6° | 120.0° |
| C15 | C16 | H3 | 120.2° | 120.0° |
| C16 | C15 | H4 | 120.0° | 120.0° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H14 | N10 | H15 | 120.0° | 120.0° |
| H17 | C25 | H18 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C2 | N3 | C4 | N8 | 178.4° | 180.0° |
| C2 | N3 | C4 | C5 | 0.6° | 0.1° |
| N3 | C2 | C1 | C9 | 178.6° | 179.7° |
| N3 | C2 | C1 | C6 | 0.5° | 0.0° |
| C4 | N3 | C2 | C1 | 0.1° | 0.1° |
| N3 | C4 | N8 | C5 | 179.0° | 179.9° |
| N3 | C4 | N8 | C19 | 179.8° | 2.5° |
| N3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C4 | N3 | C2 | H10 | 179.9° | 179.9° |
| N3 | C4 | C5 | H11 | 179.5° | 180.0° |
| N3 | C4 | N8 | H13 | 0.2° | 177.5° |
| C2 | C1 | C9 | N10 | 44.0° | 6.3° |
| C2 | C1 | C9 | C6 | 179.1° | 179.7° |
| C2 | C1 | C9 | O11 | 135.8° | 173.6° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | N7 | 179.5° | 180.0° |
| N10 | C9 | C1 | O11 | 179.8° | 180.0° |
| N10 | C9 | C1 | C6 | 137.0° | 173.9° |
| C9 | N10 | H14 | H15 | 180.0° | 180.0° |
| C4 | N8 | C19 | H13 | 180.0° | 180.0° |
| C4 | N8 | C19 | C24 | 131.0° | 36.0° |
| C4 | N8 | C19 | C20 | 50.1° | 144.3° |
| N8 | C4 | C5 | C6 | 178.4° | 180.0° |
| N8 | C4 | C5 | H11 | 1.6° | 0.0° |
| C19 | N8 | C4 | C5 | 0.8° | 177.4° |
| N8 | C19 | C24 | C20 | 179.0° | 179.7° |
| N8 | C19 | C24 | C23 | 178.7° | 179.7° |
| N8 | C19 | C20 | C21 | 178.7° | 179.7° |
| N8 | C19 | C20 | H5 | 1.3° | 0.3° |
| N8 | C19 | C24 | H7 | 1.3° | 0.2° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H11 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C5 | C4 | N8 | H13 | 179.2° | 2.6° |
| C9 | C1 | C6 | C5 | 178.6° | 179.7° |
| C9 | C1 | C6 | N7 | 1.4° | 0.3° |
| C9 | C1 | C2 | H10 | 1.4° | 0.3° |
| C1 | C9 | N10 | H14 | 179.7° | 0.0° |
| C1 | C9 | N10 | H15 | 0.3° | 180.0° |
| O11 | C9 | C1 | C6 | 43.3° | 6.1° |
| O11 | C9 | N10 | H14 | 0.0° | 180.0° |
| O11 | C9 | N10 | H15 | 180.0° | 0.0° |
| C1 | C6 | C5 | N7 | 180.0° | 180.0° |
| C1 | C6 | N7 | C12 | 179.8° | 174.2° |
| C6 | C1 | C2 | H10 | 179.5° | 180.0° |
| C1 | C6 | C5 | H11 | 179.9° | 180.0° |
| C1 | C6 | N7 | H12 | 58.6° | 5.8° |
| C19 | C24 | C23 | H7 | 180.0° | 179.9° |
| C19 | C24 | C23 | C22 | 0.0° | 0.0° |
| C24 | C19 | C20 | C21 | 0.3° | 0.0° |
| C24 | C19 | C20 | H5 | 179.7° | 180.0° |
| C19 | C24 | C23 | H6 | 180.0° | 179.9° |
| C24 | C19 | N8 | H13 | 49.0° | 144.0° |
| C23 | C24 | C19 | C20 | 0.2° | 0.0° |
| C24 | C23 | C22 | H6 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | N27 | 179.6° | 180.0° |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | C25 | 179.7° | 179.9° |
| C20 | C19 | C24 | H7 | 179.8° | 179.9° |
| C20 | C19 | N8 | H13 | 129.9° | 35.7° |
| C5 | C6 | N7 | C12 | 0.3° | 5.8° |
| C5 | C6 | N7 | H12 | 121.4° | 174.2° |
| C6 | N7 | C12 | H12 | 121.6° | 180.0° |
| C6 | N7 | C12 | C13 | 75.9° | 180.0° |
| C6 | N7 | C12 | H8 | 163.5° | 60.0° |
| C6 | N7 | C12 | H9 | 44.7° | 60.0° |
| N7 | C6 | C5 | H11 | 0.1° | 0.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | N27 | 179.8° | 180.0° |
| C23 | C22 | C21 | C25 | 180.0° | 179.9° |
| C23 | C22 | N27 | C26 | 179.8° | 179.9° |
| C22 | C23 | C24 | H7 | 180.0° | 179.9° |
| C23 | C22 | N27 | H19 | 0.2° | 0.1° |
| C20 | C21 | C22 | C25 | 179.9° | 180.0° |
| C20 | C21 | C22 | N27 | 179.6° | 180.0° |
| C20 | C21 | C25 | C26 | 179.5° | 180.0° |
| C20 | C21 | C25 | H17 | 60.6° | 61.3° |
| C20 | C21 | C25 | H18 | 61.4° | 61.4° |
| N7 | C12 | C13 | H8 | 120.7° | 120.0° |
| N7 | C12 | C13 | H9 | 120.6° | 120.0° |
| N7 | C12 | C13 | C18 | 23.8° | 90.2° |
| N7 | C12 | C13 | C14 | 156.4° | 90.0° |
| N7 | C12 | H8 | H9 | 118.0° | 119.9° |
| C21 | C22 | N27 | C26 | 0.1° | 0.0° |
| C22 | C21 | C25 | C26 | 0.3° | 0.0° |
| C22 | C21 | C20 | H5 | 179.9° | 180.0° |
| C21 | C22 | C23 | H6 | 179.8° | 179.9° |
| C22 | C21 | C25 | H17 | 119.3° | 118.7° |
| C22 | C21 | C25 | H18 | 118.7° | 118.7° |
| C21 | C22 | N27 | H19 | 179.9° | 180.0° |
| N27 | C22 | C21 | C25 | 0.2° | 0.0° |
| C22 | N27 | C26 | H19 | 180.0° | 180.0° |
| C22 | N27 | C26 | C25 | 0.1° | 0.0° |
| C22 | N27 | C26 | O28 | 179.7° | 180.0° |
| N27 | C22 | C23 | H6 | 0.5° | 0.1° |
| C21 | C25 | C26 | N27 | 0.2° | 0.0° |
| C21 | C25 | C26 | H17 | 119.0° | 118.7° |
| C21 | C25 | C26 | H18 | 119.0° | 118.6° |
| C21 | C25 | C26 | O28 | 179.6° | 180.0° |
| C25 | C21 | C20 | H5 | 0.3° | 0.0° |
| C21 | C25 | H17 | H18 | 122.9° | 122.7° |
| C12 | C13 | C18 | C14 | 179.8° | 179.7° |
| C12 | C13 | C18 | C17 | 179.8° | 179.7° |
| C12 | C13 | C14 | C15 | 179.7° | 179.8° |
| C12 | C13 | C18 | H1 | 0.2° | 0.2° |
| C13 | C12 | H8 | H9 | 118.0° | 120.1° |
| C13 | C12 | N7 | H12 | 45.7° | 0.0° |
| C12 | C13 | C14 | H16 | 0.3° | 0.3° |
| N27 | C26 | C25 | O28 | 179.8° | 180.0° |
| N27 | C26 | C25 | H17 | 119.2° | 118.7° |
| N27 | C26 | C25 | H18 | 118.8° | 118.6° |
| C13 | C18 | C17 | H1 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C18 | C17 | H2 | 179.9° | 179.9° |
| C18 | C13 | C12 | H8 | 96.9° | 29.7° |
| C18 | C13 | C12 | H9 | 144.4° | 149.7° |
| C18 | C13 | C14 | H16 | 179.9° | 180.0° |
| C17 | C18 | C13 | C14 | 0.0° | 0.1° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H3 | 179.9° | 180.0° |
| C26 | C25 | H17 | H18 | 122.8° | 122.6° |
| C25 | C26 | N27 | H19 | 179.9° | 180.0° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C18 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C12 | H8 | 83.0° | 150.0° |
| C14 | C13 | C12 | H9 | 35.7° | 30.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.1° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H1 | 179.9° | 180.0° |
| C17 | C16 | C15 | H4 | 180.0° | 180.0° |
| O28 | C26 | C25 | H17 | 60.6° | 61.3° |
| O28 | C26 | C25 | H18 | 61.4° | 61.4° |
| O28 | C26 | N27 | H19 | 0.3° | 0.1° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | H3 | 180.0° | 179.9° |
| C15 | C16 | C17 | H2 | 179.9° | 180.0° |
| C16 | C15 | C14 | H16 | 179.9° | 179.9° |
| H1 | C18 | C17 | H2 | 0.1° | 0.0° |
| H2 | C17 | C16 | H3 | 0.1° | 0.0° |
| H3 | C16 | C15 | H4 | 0.0° | 0.0° |
| H4 | C15 | C14 | H16 | 0.1° | 0.0° |
| H6 | C23 | C24 | H7 | 0.0° | 0.0° |
| H8 | C12 | N7 | H12 | 74.9° | 120.0° |
| H9 | C12 | N7 | H12 | 166.4° | 120.1° |
