D26
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.47Å | Aromatic |
| C2 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | S3 | sing | 1.78Å | 1.78Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| C6 | N10 | sing | 1.36Å | 1.36Å | Aromatic |
| N11 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| N11 | C4 | sing | 1.31Å | 1.31Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.48Å | Aromatic |
| C12 | S3 | sing | 1.78Å | 1.78Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | N10 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 1.00Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 106.3° | 106.3° |
| C1 | C2 | C3 | 127.3° | 127.3° |
| C1 | C2 | N6 | 109.7° | 109.7° |
| C2 | C1 | H1 | 126.8° | 126.8° |
| C1 | C6 | N10 | 108.4° | 108.4° |
| C6 | C1 | H1 | 126.8° | 126.8° |
| C1 | C6 | H6 | 125.8° | 125.8° |
| C3 | C2 | N6 | 122.9° | 122.9° |
| C2 | C3 | S3 | 124.2° | 124.2° |
| C2 | C3 | C4 | 133.3° | 133.3° |
| C2 | N6 | N10 | 107.1° | 107.1° |
| S3 | C3 | C4 | 102.5° | 102.5° |
| C3 | S3 | C12 | 96.2° | 96.2° |
| C3 | C4 | N11 | 117.6° | 117.6° |
| C3 | C4 | H4 | 121.2° | 121.2° |
| C6 | N10 | N6 | 108.4° | 108.4° |
| N10 | C6 | H6 | 125.8° | 125.8° |
| C6 | N10 | H10 | 125.8° | 125.8° |
| C12 | N11 | C4 | 121.7° | 121.7° |
| N11 | C12 | C13 | 132.2° | 132.2° |
| N11 | C12 | S3 | 102.0° | 102.0° |
| N11 | C4 | H4 | 121.2° | 121.2° |
| C13 | C12 | S3 | 125.7° | 125.7° |
| C12 | C13 | C14 | 120.7° | 120.7° |
| C12 | C13 | C18 | 119.0° | 119.0° |
| C14 | C13 | C18 | 120.2° | 120.2° |
| C13 | C14 | C15 | 119.4° | 119.4° |
| C13 | C14 | H14 | 120.3° | 120.3° |
| C13 | C18 | C17 | 119.8° | 119.8° |
| C13 | C18 | H18 | 120.1° | 120.1° |
| C14 | C15 | C16 | 120.4° | 120.4° |
| C15 | C14 | H14 | 120.3° | 120.3° |
| C14 | C15 | H15 | 119.8° | 119.8° |
| C15 | C16 | C17 | 120.7° | 120.7° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | H16 | 119.6° | 119.6° |
| C16 | C17 | C18 | 119.5° | 119.5° |
| C17 | C16 | H16 | 119.6° | 119.6° |
| C16 | C17 | H17 | 120.3° | 120.3° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C18 | C17 | H17 | 120.2° | 120.2° |
| N6 | N10 | H10 | 125.8° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N6 | 177.4° | 177.4° |
| C1 | C2 | C3 | S3 | 158.6° | 158.6° |
| C1 | C2 | C3 | C4 | 20.2° | 20.2° |
| C2 | C1 | C6 | N10 | 0.8° | 0.8° |
| C1 | C2 | N6 | N10 | 1.0° | 1.0° |
| C2 | C1 | C6 | H6 | 179.1° | 179.1° |
| C6 | C1 | C2 | C3 | 178.8° | 178.8° |
| C6 | C1 | C2 | N6 | 1.2° | 1.2° |
| C1 | C6 | N10 | H6 | 180.0° | 180.0° |
| C1 | C6 | N10 | N6 | 0.2° | 0.2° |
| C1 | C6 | N10 | H10 | 179.8° | 179.7° |
| C2 | C3 | S3 | C4 | 179.1° | 179.1° |
| C2 | C3 | C4 | N11 | 179.2° | 179.2° |
| C2 | C3 | S3 | C12 | 179.0° | 179.0° |
| C3 | C2 | N6 | N10 | 178.8° | 178.8° |
| C3 | C2 | C1 | H1 | 1.2° | 1.2° |
| C2 | C3 | C4 | H4 | 0.8° | 0.8° |
| N6 | C2 | C3 | S3 | 18.8° | 18.8° |
| N6 | C2 | C3 | C4 | 162.4° | 162.4° |
| C2 | N6 | N10 | C6 | 0.5° | 0.5° |
| N6 | C2 | C1 | H1 | 178.8° | 178.8° |
| C2 | N6 | N10 | H10 | 179.5° | 179.5° |
| C3 | S3 | C12 | N11 | 0.4° | 0.4° |
| S3 | C3 | C4 | N11 | 0.2° | 0.2° |
| C3 | S3 | C12 | C13 | 178.0° | 178.0° |
| S3 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C4 | N11 | C12 | 0.6° | 0.6° |
| C3 | C4 | N11 | H4 | 180.0° | 180.0° |
| C4 | C3 | S3 | C12 | 0.1° | 0.1° |
| C6 | N10 | N6 | H10 | 180.0° | 180.0° |
| N10 | C6 | C1 | H1 | 179.2° | 179.2° |
| N11 | C12 | C13 | S3 | 176.9° | 176.9° |
| N11 | C12 | C13 | C14 | 14.2° | 14.2° |
| N11 | C12 | C13 | C18 | 169.2° | 169.2° |
| C12 | N11 | C4 | H4 | 179.4° | 179.4° |
| C4 | N11 | C12 | C13 | 178.0° | 178.0° |
| C4 | N11 | C12 | S3 | 0.6° | 0.6° |
| C12 | C13 | C14 | C18 | 176.6° | 176.6° |
| C12 | C13 | C14 | C15 | 177.6° | 177.6° |
| C12 | C13 | C18 | C17 | 177.4° | 177.4° |
| C12 | C13 | C14 | H14 | 2.4° | 2.4° |
| C12 | C13 | C18 | H18 | 2.6° | 2.6° |
| S3 | C12 | C13 | C14 | 162.8° | 162.8° |
| S3 | C12 | C13 | C18 | 13.8° | 13.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.5° |
| C14 | C13 | C18 | C17 | 0.8° | 0.8° |
| C14 | C13 | C18 | H18 | 179.2° | 179.2° |
| C13 | C14 | C15 | H15 | 179.5° | 179.5° |
| C18 | C13 | C14 | C15 | 1.1° | 1.1° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C13 | C14 | H14 | 178.9° | 178.9° |
| C13 | C18 | C17 | H17 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C14 | C15 | C16 | H16 | 179.8° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.4° |
| C16 | C15 | C14 | H14 | 179.5° | 179.5° |
| C15 | C16 | C17 | H17 | 179.5° | 179.5° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C17 | C16 | C15 | H15 | 179.8° | 179.8° |
| C18 | C17 | C16 | H16 | 179.6° | 179.6° |
| N6 | N10 | C6 | H6 | 179.8° | 179.8° |
| H1 | C1 | C6 | H6 | 0.9° | 0.9° |
| H6 | C6 | N10 | H10 | 0.2° | 0.3° |
| H14 | C14 | C15 | H15 | 0.5° | 0.5° |
| H18 | C18 | C17 | H17 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.2° | 0.2° |
| H16 | C16 | C17 | H17 | 0.5° | 0.5° |
