D8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.43Å | 1.45Å | |
| C7 | C8 | trip | 1.17Å | 1.22Å | |
| C8 | C9 | sing | 1.43Å | 1.45Å | |
| C15 | O1 | sing | 1.43Å | 1.50Å | |
| C9 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | O1 | sing | 1.36Å | 1.36Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C3 | C4 | 121.2° | 119.5° |
| C6 | C3 | N1 | 116.2° | 119.6° |
| C3 | C6 | H10 | 109.5° | 109.5° |
| C3 | C6 | H11 | 109.5° | 109.5° |
| C3 | C6 | H12 | 109.5° | 109.5° |
| C4 | C3 | N1 | 122.6° | 120.9° |
| C3 | C4 | C5 | 118.7° | 119.4° |
| C3 | C4 | H8 | 120.6° | 120.3° |
| C3 | N1 | C2 | 118.7° | 121.6° |
| C4 | C5 | C1 | 118.8° | 118.6° |
| C5 | C4 | H8 | 120.6° | 120.3° |
| C4 | C5 | H9 | 120.6° | 120.8° |
| N1 | C2 | C1 | 123.0° | 120.5° |
| N1 | C2 | C7 | 116.8° | 119.7° |
| C5 | C1 | C2 | 118.2° | 119.0° |
| C5 | C1 | H1 | 120.9° | 120.5° |
| C1 | C5 | H9 | 120.6° | 120.7° |
| C1 | C2 | C7 | 120.2° | 119.8° |
| C2 | C1 | H1 | 120.9° | 120.5° |
| C2 | C7 | C8 | 178.3° | 180.0° |
| C7 | C8 | C9 | 179.5° | 180.0° |
| C8 | C9 | C14 | 119.7° | 120.1° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C15 | O1 | C13 | 108.8° | 117.0° |
| O1 | C15 | H5 | 109.5° | 109.5° |
| O1 | C15 | H6 | 109.4° | 109.5° |
| O1 | C15 | H7 | 109.5° | 109.5° |
| C14 | C9 | C10 | 120.2° | 119.8° |
| C9 | C14 | C13 | 119.5° | 119.8° |
| C9 | C14 | H4 | 120.2° | 120.1° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| C9 | C10 | H13 | 119.9° | 120.1° |
| C14 | C13 | O1 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C13 | C14 | H4 | 120.2° | 120.1° |
| C10 | C11 | C12 | 119.6° | 120.2° |
| C10 | C11 | H2 | 120.2° | 119.9° |
| C11 | C10 | H13 | 119.9° | 120.0° |
| O1 | C13 | C12 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.3° |
| C13 | C12 | H3 | 120.0° | 119.9° |
| C12 | C11 | H2 | 120.2° | 119.9° |
| C11 | C12 | H3 | 119.9° | 119.9° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H10 | C6 | H12 | 109.4° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C3 | C4 | N1 | 180.0° | 179.7° |
| C6 | C3 | C4 | C5 | 180.0° | 180.0° |
| C6 | C3 | N1 | C2 | 179.9° | 180.0° |
| C6 | C3 | C4 | H8 | 0.0° | 0.3° |
| C3 | C6 | H10 | H11 | 120.0° | 120.0° |
| C3 | C6 | H10 | H12 | 120.0° | 120.0° |
| C3 | C6 | H11 | H12 | 120.0° | 120.0° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C4 | C3 | N1 | C2 | 0.1° | 0.4° |
| C3 | C4 | C5 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H9 | 179.9° | 180.0° |
| C4 | C3 | C6 | H10 | 180.0° | 90.1° |
| C4 | C3 | C6 | H11 | 60.0° | 150.0° |
| C4 | C3 | C6 | H12 | 60.0° | 30.0° |
| N1 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | N1 | C2 | C1 | 0.1° | 0.1° |
| C3 | N1 | C2 | C7 | 179.9° | 179.9° |
| N1 | C3 | C4 | H8 | 180.0° | 180.0° |
| N1 | C3 | C6 | H10 | 0.0° | 90.3° |
| N1 | C3 | C6 | H11 | 120.0° | 29.7° |
| N1 | C3 | C6 | H12 | 120.0° | 149.7° |
| C4 | C5 | C1 | H9 | 180.0° | 180.0° |
| C4 | C5 | C1 | C2 | 0.1° | 0.3° |
| C4 | C5 | C1 | H1 | 179.9° | 180.0° |
| N1 | C2 | C1 | C5 | 0.0° | 0.3° |
| N1 | C2 | C1 | C7 | 180.0° | 180.0° |
| N1 | C2 | C7 | C8 | 17.2° | 126.7° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| C5 | C1 | C2 | H1 | 180.0° | 179.7° |
| C5 | C1 | C2 | C7 | 180.0° | 179.7° |
| C1 | C5 | C4 | H8 | 180.0° | 179.7° |
| C1 | C2 | C7 | C8 | 162.8° | 53.3° |
| C2 | C1 | C5 | H9 | 179.9° | 179.7° |
| C2 | C7 | C8 | C9 | 44.6° | 180.0° |
| C7 | C2 | C1 | H1 | 0.0° | 0.0° |
| C7 | C8 | C9 | C14 | 104.3° | 126.7° |
| C7 | C8 | C9 | C10 | 75.4° | 53.6° |
| C8 | C9 | C14 | C10 | 179.7° | 179.7° |
| C8 | C9 | C14 | C13 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 180.0° | 179.8° |
| C8 | C9 | C14 | H4 | 0.1° | 0.1° |
| C8 | C9 | C10 | H13 | 0.0° | 0.1° |
| C15 | O1 | C13 | C14 | 45.1° | 180.0° |
| C15 | O1 | C13 | C12 | 134.8° | 0.0° |
| O1 | C15 | H5 | H6 | 120.0° | 120.0° |
| O1 | C15 | H5 | H7 | 120.0° | 120.0° |
| O1 | C15 | H6 | H7 | 120.0° | 120.0° |
| C9 | C14 | C13 | H4 | 180.0° | 179.9° |
| C14 | C9 | C10 | C11 | 0.3° | 0.6° |
| C9 | C14 | C13 | O1 | 179.9° | 180.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C9 | C10 | H13 | 179.7° | 179.7° |
| C10 | C9 | C14 | C13 | 0.4° | 0.3° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.5° |
| C9 | C10 | C11 | H2 | 179.9° | 179.7° |
| C10 | C9 | C14 | H4 | 179.7° | 179.8° |
| C14 | C13 | O1 | C12 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.2° |
| C10 | C11 | C12 | H2 | 180.0° | 179.8° |
| C10 | C11 | C12 | H3 | 180.0° | 179.7° |
| O1 | C13 | C12 | C11 | 179.9° | 180.0° |
| O1 | C13 | C12 | H3 | 0.1° | 0.0° |
| O1 | C13 | C14 | H4 | 0.1° | 0.0° |
| C13 | O1 | C15 | H5 | 180.0° | 60.0° |
| C13 | O1 | C15 | H6 | 60.0° | 60.0° |
| C13 | O1 | C15 | H7 | 60.0° | 180.0° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | H4 | 179.8° | 180.0° |
| C12 | C11 | C10 | H13 | 179.9° | 179.8° |
| H1 | C1 | C5 | H9 | 0.1° | 0.0° |
| H2 | C11 | C12 | H3 | 0.0° | 0.1° |
| H2 | C11 | C10 | H13 | 0.1° | 0.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 0.1° | 0.3° |
| H10 | C6 | H11 | H12 | 119.9° | 120.0° |
