68B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C10 | sing | 1.48Å | 1.45Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| C10 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.40Å | 1.42Å | |
| C4 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C10 | 118.6° | 120.0° |
| O1 | C2 | N3 | 125.7° | 120.0° |
| C12 | C11 | C10 | 121.2° | 119.9° |
| C11 | C12 | C13 | 118.7° | 120.2° |
| C12 | C11 | H7 | 119.4° | 120.1° |
| C11 | C12 | H8 | 120.6° | 119.9° |
| C11 | C10 | C2 | 119.0° | 120.2° |
| C11 | C10 | C15 | 119.6° | 119.7° |
| C10 | C11 | H7 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.2° |
| C12 | C13 | H4 | 119.7° | 119.9° |
| C13 | C12 | H8 | 120.6° | 119.9° |
| C10 | C2 | N3 | 115.7° | 120.0° |
| C2 | C10 | C15 | 121.5° | 120.1° |
| C2 | N3 | C4 | 123.9° | 120.0° |
| C2 | N3 | H1 | 118.1° | 120.1° |
| C10 | C15 | C14 | 119.9° | 119.8° |
| C10 | C15 | H5 | 120.0° | 120.1° |
| C5 | N6 | C7 | 115.4° | 120.9° |
| N6 | C5 | C4 | 123.1° | 119.0° |
| N6 | C5 | H2 | 118.4° | 120.5° |
| N6 | C7 | N8 | 127.2° | 121.9° |
| N6 | C7 | H3 | 116.4° | 119.0° |
| C5 | C4 | N3 | 123.7° | 120.8° |
| C5 | C4 | C9 | 115.9° | 118.2° |
| C4 | C5 | H2 | 118.4° | 120.5° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C14 | C13 | H4 | 119.7° | 119.9° |
| C13 | C14 | H9 | 120.0° | 119.9° |
| C7 | N8 | C9 | 114.8° | 120.9° |
| N8 | C7 | H3 | 116.4° | 119.0° |
| N3 | C4 | C9 | 120.4° | 120.9° |
| C4 | N3 | H1 | 118.1° | 120.0° |
| C4 | C9 | N8 | 123.6° | 119.0° |
| C4 | C9 | H6 | 118.2° | 120.5° |
| C14 | C15 | H5 | 120.1° | 120.1° |
| C15 | C14 | H9 | 120.0° | 119.9° |
| N8 | C9 | H6 | 118.2° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C10 | C11 | 32.6° | 179.7° |
| O1 | C2 | C10 | N3 | 179.6° | 179.9° |
| O1 | C2 | C10 | C15 | 147.2° | 0.1° |
| O1 | C2 | N3 | C4 | 1.2° | 5.1° |
| O1 | C2 | N3 | H1 | 178.7° | 174.6° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C2 | 179.5° | 179.7° |
| C12 | C11 | C10 | C15 | 0.4° | 0.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.2° |
| C11 | C12 | C13 | H4 | 179.4° | 179.7° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C2 | C15 | 179.9° | 179.7° |
| C11 | C10 | C2 | N3 | 147.7° | 0.3° |
| C11 | C10 | C15 | C14 | 0.1° | 0.2° |
| C11 | C10 | C15 | H5 | 179.9° | 179.7° |
| C10 | C11 | C12 | H8 | 179.4° | 180.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 0.3° | 0.4° |
| C13 | C12 | C11 | H7 | 179.4° | 180.0° |
| C12 | C13 | C14 | H9 | 179.7° | 180.0° |
| C10 | C2 | N3 | C4 | 179.2° | 175.0° |
| C2 | C10 | C15 | C14 | 179.7° | 179.9° |
| C10 | C2 | N3 | H1 | 0.9° | 5.3° |
| C2 | C10 | C15 | H5 | 0.3° | 0.1° |
| C2 | C10 | C11 | H7 | 0.5° | 0.3° |
| N3 | C2 | C10 | C15 | 32.4° | 180.0° |
| C2 | N3 | C4 | C5 | 46.3° | 32.7° |
| C2 | N3 | C4 | H1 | 180.0° | 179.7° |
| C2 | N3 | C4 | C9 | 133.7° | 147.6° |
| C10 | C15 | C14 | C13 | 0.1° | 0.4° |
| C10 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C10 | C11 | H7 | 179.6° | 180.0° |
| C10 | C15 | C14 | H9 | 179.9° | 180.0° |
| N6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | N6 | C7 | N8 | 0.2° | 0.3° |
| N6 | C5 | C4 | N3 | 180.0° | 179.9° |
| N6 | C5 | C4 | C9 | 0.1° | 0.2° |
| C5 | N6 | C7 | H3 | 179.7° | 180.0° |
| C7 | N6 | C5 | C4 | 0.2° | 0.1° |
| N6 | C7 | N8 | H3 | 180.0° | 179.8° |
| N6 | C7 | N8 | C9 | 0.1° | 0.3° |
| C7 | N6 | C5 | H2 | 179.8° | 180.0° |
| C5 | C4 | N3 | C9 | 180.0° | 179.8° |
| C5 | C4 | C9 | N8 | 0.4° | 0.2° |
| C5 | C4 | N3 | H1 | 133.6° | 147.6° |
| C5 | C4 | C9 | H6 | 179.6° | 179.8° |
| C13 | C14 | C15 | H9 | 180.0° | 179.6° |
| C13 | C14 | C15 | H5 | 179.9° | 179.5° |
| C14 | C13 | C12 | H8 | 179.4° | 179.8° |
| C7 | N8 | C9 | C4 | 0.4° | 0.0° |
| C7 | N8 | C9 | H6 | 179.6° | 180.0° |
| N3 | C4 | C9 | N8 | 179.6° | 180.0° |
| N3 | C4 | C5 | H2 | 0.0° | 0.0° |
| N3 | C4 | C9 | H6 | 0.4° | 0.0° |
| C4 | C9 | N8 | H6 | 180.0° | 180.0° |
| C9 | C4 | N3 | H1 | 46.3° | 32.2° |
| C9 | C4 | C5 | H2 | 179.9° | 179.8° |
| C15 | C14 | C13 | H4 | 179.7° | 180.0° |
| C9 | N8 | C7 | H3 | 179.9° | 180.0° |
| H4 | C13 | C12 | H8 | 0.6° | 0.2° |
| H4 | C13 | C14 | H9 | 0.3° | 0.5° |
| H5 | C15 | C14 | H9 | 0.1° | 0.0° |
| H7 | C11 | C12 | H8 | 0.6° | 0.0° |
