X6L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C16 | sing | 1.48Å | 1.46Å | |
| C13 | C11 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | doub | 1.40Å | 1.35Å | Aromatic |
| C5 | C25 | sing | 1.41Å | 1.44Å | |
| C5 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.33Å | |
| C4 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N6 | doub | 1.31Å | 1.31Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | S9 | sing | 1.76Å | 1.75Å | |
| C25 | N27 | sing | 1.35Å | 1.39Å | |
| C25 | O26 | doub | 1.22Å | 1.21Å | |
| C2 | N3 | doub | 1.31Å | 1.30Å | |
| C2 | N27 | sing | 1.36Å | 1.37Å | |
| C2 | N1 | sing | 1.37Å | 1.35Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C11 | O12 | doub | 1.21Å | 1.21Å | |
| C10 | S9 | sing | 1.81Å | 1.78Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| N1 | H11N | sing | 0.97Å | 1.00Å | |
| N1 | H12N | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 118.4° | 120.3° |
| C22 | C21 | C20 | 120.3° | 120.1° |
| C21 | C22 | H22 | 120.8° | 119.8° |
| C22 | C21 | H21 | 119.9° | 119.9° |
| C22 | C23 | C24 | 121.2° | 120.2° |
| C23 | C22 | H22 | 120.8° | 119.9° |
| C22 | C23 | H23 | 119.4° | 119.9° |
| C21 | C20 | C19 | 122.1° | 119.9° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C21 | C20 | H20 | 119.0° | 120.0° |
| C23 | C24 | C19 | 121.1° | 119.9° |
| C24 | C23 | H23 | 119.4° | 119.9° |
| C23 | C24 | H24 | 119.5° | 120.1° |
| C20 | C19 | C24 | 117.0° | 119.7° |
| C20 | C19 | C16 | 124.5° | 120.1° |
| C19 | C20 | H20 | 119.0° | 120.1° |
| C24 | C19 | C16 | 118.5° | 120.1° |
| C19 | C24 | H24 | 119.4° | 120.0° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C14 | C15 | H15 | 119.4° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C15 | C16 | C17 | 117.1° | 120.1° |
| C15 | C16 | C19 | 122.1° | 120.0° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C18 | C17 | C16 | 122.1° | 120.0° |
| C17 | C18 | C13 | 119.8° | 119.9° |
| C18 | C17 | H17 | 119.0° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C17 | C16 | C19 | 120.7° | 119.9° |
| C16 | C17 | H17 | 119.0° | 120.0° |
| C14 | C13 | C18 | 119.1° | 119.9° |
| C14 | C13 | C11 | 121.5° | 120.1° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| C18 | C13 | C11 | 119.4° | 120.0° |
| C13 | C18 | H18 | 120.1° | 120.1° |
| C13 | C11 | C10 | 122.8° | 120.1° |
| C13 | C11 | O12 | 119.8° | 120.0° |
| C4 | C5 | C25 | 118.2° | 118.6° |
| C4 | C5 | N6 | 111.6° | 107.4° |
| C5 | C4 | N3 | 129.8° | 119.7° |
| C5 | C4 | N8 | 105.7° | 106.3° |
| C25 | C5 | N6 | 130.1° | 134.0° |
| C5 | C25 | N27 | 111.1° | 118.4° |
| C5 | C25 | O26 | 125.7° | 120.8° |
| C5 | N6 | C7 | 103.3° | 109.3° |
| N3 | C4 | N8 | 124.4° | 134.0° |
| C4 | N3 | C2 | 111.8° | 121.1° |
| C4 | N8 | C7 | 105.9° | 107.5° |
| C4 | N8 | H8 | 127.1° | 126.3° |
| N6 | C7 | N8 | 113.4° | 109.6° |
| N6 | C7 | S9 | 126.9° | 125.2° |
| N8 | C7 | S9 | 119.7° | 125.2° |
| C7 | N8 | H8 | 127.0° | 126.3° |
| C7 | S9 | C10 | 97.5° | 100.0° |
| N27 | C25 | O26 | 123.2° | 120.8° |
| C25 | N27 | C2 | 124.5° | 120.3° |
| C25 | N27 | H27 | 117.7° | 119.8° |
| N3 | C2 | N27 | 124.6° | 121.8° |
| N3 | C2 | N1 | 122.0° | 119.1° |
| N27 | C2 | N1 | 113.4° | 119.1° |
| C2 | N27 | H27 | 117.7° | 119.9° |
| C2 | N1 | H11N | 120.0° | 120.0° |
| C2 | N1 | H12N | 120.0° | 120.0° |
| C10 | C11 | O12 | 117.3° | 120.0° |
| C11 | C10 | S9 | 111.7° | 109.5° |
| C11 | C10 | H101 | 108.9° | 109.4° |
| C11 | C10 | H102 | 108.9° | 109.5° |
| S9 | C10 | H101 | 108.9° | 109.5° |
| S9 | C10 | H102 | 108.9° | 109.5° |
| H11N | N1 | H12N | 120.0° | 120.0° |
| H101 | C10 | H102 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C21 | C22 | C23 | H23 | 179.7° | 180.0° |
| C22 | C21 | C20 | H20 | 179.3° | 180.0° |
| C23 | C22 | C21 | C20 | 0.5° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.4° | 0.0° |
| C23 | C22 | C21 | H21 | 179.5° | 179.9° |
| C22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.7° | 0.0° |
| C21 | C20 | C19 | C16 | 176.9° | 180.0° |
| C20 | C21 | C22 | H22 | 179.5° | 179.7° |
| C23 | C24 | C19 | C20 | 0.6° | 0.0° |
| C23 | C24 | C19 | H24 | 180.0° | 180.0° |
| C23 | C24 | C19 | C16 | 177.0° | 180.0° |
| C24 | C23 | C22 | H22 | 179.7° | 179.7° |
| C20 | C19 | C24 | C16 | 176.4° | 179.9° |
| C20 | C19 | C16 | C15 | 150.7° | 180.0° |
| C20 | C19 | C16 | C17 | 33.9° | 0.0° |
| C19 | C20 | C21 | H21 | 179.3° | 179.9° |
| C20 | C19 | C24 | H24 | 179.4° | 180.0° |
| C24 | C19 | C16 | C15 | 33.1° | 0.0° |
| C24 | C19 | C16 | C17 | 142.2° | 180.0° |
| C19 | C24 | C23 | H23 | 179.6° | 180.0° |
| C24 | C19 | C20 | H20 | 179.2° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.6° | 0.0° |
| C14 | C15 | C16 | C19 | 175.2° | 180.0° |
| C15 | C14 | C13 | C11 | 177.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | C19 | 175.6° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H14 | 179.6° | 179.9° |
| C15 | C16 | C17 | H17 | 179.1° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.1° | 0.0° |
| C17 | C18 | C13 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | C19 | 174.7° | 180.0° |
| C17 | C18 | C13 | C11 | 178.4° | 180.0° |
| C16 | C17 | C18 | C13 | 0.7° | 0.0° |
| C17 | C16 | C15 | H15 | 179.7° | 179.8° |
| C16 | C17 | C18 | H18 | 179.4° | 180.0° |
| C14 | C13 | C18 | C11 | 178.5° | 180.0° |
| C14 | C13 | C11 | C10 | 17.0° | 180.0° |
| C14 | C13 | C11 | O12 | 160.9° | 0.1° |
| C13 | C14 | C15 | H15 | 179.6° | 179.8° |
| C14 | C13 | C18 | H18 | 179.9° | 180.0° |
| C18 | C13 | C11 | C10 | 164.6° | 0.0° |
| C18 | C13 | C11 | O12 | 17.5° | 179.9° |
| C18 | C13 | C14 | H14 | 179.4° | 179.9° |
| C13 | C18 | C17 | H17 | 179.3° | 180.0° |
| C16 | C19 | C20 | H20 | 3.0° | 0.1° |
| C16 | C19 | C24 | H24 | 3.0° | 0.1° |
| C19 | C16 | C15 | H15 | 4.8° | 0.2° |
| C19 | C16 | C17 | H17 | 5.3° | 0.0° |
| C13 | C11 | C10 | O12 | 178.0° | 179.9° |
| C13 | C11 | C10 | S9 | 71.1° | 180.0° |
| C11 | C13 | C14 | H14 | 2.2° | 0.1° |
| C11 | C13 | C18 | H18 | 1.6° | 0.0° |
| C13 | C11 | C10 | H101 | 49.2° | 60.0° |
| C13 | C11 | C10 | H102 | 168.5° | 59.9° |
| C4 | C5 | C25 | N6 | 178.7° | 179.8° |
| C5 | C4 | N3 | N8 | 179.5° | 179.9° |
| C4 | C5 | N6 | C7 | 0.4° | 0.0° |
| C5 | C4 | N8 | C7 | 1.6° | 0.3° |
| C4 | C5 | C25 | N27 | 0.3° | 0.1° |
| C4 | C5 | C25 | O26 | 179.9° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.0° |
| C5 | C4 | N8 | H8 | 178.3° | 180.0° |
| C25 | C5 | C4 | N3 | 0.1° | 0.1° |
| C25 | C5 | C4 | N8 | 179.7° | 180.0° |
| C25 | C5 | N6 | C7 | 178.3° | 179.8° |
| C5 | C25 | N27 | O26 | 179.6° | 179.9° |
| C5 | C25 | N27 | C2 | 0.1° | 0.1° |
| C5 | C25 | N27 | H27 | 179.9° | 179.9° |
| N6 | C5 | C4 | N3 | 178.8° | 179.8° |
| N6 | C5 | C4 | N8 | 0.8° | 0.2° |
| C5 | N6 | C7 | N8 | 1.5° | 0.2° |
| C5 | N6 | C7 | S9 | 178.7° | 180.0° |
| N6 | C5 | C25 | N27 | 178.4° | 179.7° |
| N6 | C5 | C25 | O26 | 1.2° | 0.2° |
| N3 | C4 | N8 | C7 | 178.0° | 179.6° |
| C4 | N3 | C2 | N27 | 0.4° | 0.0° |
| C4 | N3 | C2 | N1 | 178.9° | 179.9° |
| N3 | C4 | N8 | H8 | 2.0° | 0.1° |
| C4 | N8 | C7 | N6 | 2.0° | 0.3° |
| C4 | N8 | C7 | H8 | 180.0° | 179.7° |
| C4 | N8 | C7 | S9 | 178.1° | 179.9° |
| N8 | C4 | N3 | C2 | 179.3° | 180.0° |
| N6 | C7 | N8 | S9 | 179.8° | 179.8° |
| N6 | C7 | S9 | C10 | 58.3° | 0.0° |
| N6 | C7 | N8 | H8 | 177.9° | 180.0° |
| N8 | C7 | S9 | C10 | 121.5° | 179.8° |
| C7 | S9 | C10 | C11 | 49.6° | 180.0° |
| S9 | C7 | N8 | H8 | 1.9° | 0.1° |
| C7 | S9 | C10 | H101 | 170.0° | 60.0° |
| C7 | S9 | C10 | H102 | 70.7° | 60.0° |
| C25 | N27 | C2 | N3 | 0.3° | 0.0° |
| C25 | N27 | C2 | H27 | 180.0° | 180.0° |
| C25 | N27 | C2 | N1 | 179.2° | 179.9° |
| O26 | C25 | N27 | C2 | 179.7° | 180.0° |
| O26 | C25 | N27 | H27 | 0.3° | 0.0° |
| N3 | C2 | N27 | N1 | 179.4° | 180.0° |
| N3 | C2 | N27 | H27 | 179.7° | 179.9° |
| N3 | C2 | N1 | H11N | 0.0° | 0.1° |
| N3 | C2 | N1 | H12N | 180.0° | 179.9° |
| N27 | C2 | N1 | H11N | 179.4° | 179.9° |
| N27 | C2 | N1 | H12N | 0.6° | 0.1° |
| N1 | C2 | N27 | H27 | 0.9° | 0.1° |
| C2 | N1 | H11N | H12N | 180.0° | 179.9° |
| C11 | C10 | S9 | H101 | 120.3° | 120.0° |
| C11 | C10 | S9 | H102 | 120.3° | 120.1° |
| C11 | C10 | H101 | H102 | 119.0° | 120.0° |
| O12 | C11 | C10 | S9 | 110.9° | 0.1° |
| O12 | C11 | C10 | H101 | 128.8° | 120.0° |
| O12 | C11 | C10 | H102 | 9.4° | 120.0° |
| S9 | C10 | H101 | H102 | 119.0° | 120.0° |
| H22 | C22 | C21 | H21 | 0.4° | 0.2° |
| H22 | C22 | C23 | H23 | 0.3° | 0.3° |
| H21 | C21 | C20 | H20 | 0.7° | 0.0° |
| H23 | C23 | C24 | H24 | 0.4° | 0.0° |
| H15 | C15 | C14 | H14 | 0.4° | 0.3° |
| H17 | C17 | C18 | H18 | 0.6° | 0.0° |
