54F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | OAK | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| N8 | C9 | sing | 1.40Å | 1.33Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | OAK | sing | 1.36Å | 1.39Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N8 | HN8A | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.5° | 121.6° |
| N1 | C2 | C3 | 119.1° | 120.6° |
| N1 | C2 | OAK | 123.3° | 119.7° |
| N1 | C6 | C5 | 119.5° | 120.8° |
| N1 | C6 | H6 | 120.3° | 119.6° |
| C3 | C2 | OAK | 116.8° | 119.7° |
| C2 | C3 | C4 | 120.4° | 119.1° |
| C2 | C3 | H3 | 119.8° | 120.5° |
| C2 | OAK | C11 | 122.8° | 118.0° |
| C3 | C4 | C5 | 120.2° | 118.5° |
| C4 | C3 | H3 | 119.8° | 120.5° |
| C3 | C4 | H4 | 119.9° | 120.7° |
| C4 | C5 | C6 | 118.7° | 119.3° |
| C5 | C4 | H4 | 119.9° | 120.8° |
| C4 | C5 | H5 | 120.7° | 120.4° |
| C6 | C5 | H5 | 120.6° | 120.4° |
| C5 | C6 | H6 | 120.2° | 119.6° |
| N8 | C9 | C10 | 121.1° | 120.0° |
| N8 | C9 | C14 | 118.5° | 120.0° |
| C9 | N8 | HN8 | 109.5° | 120.0° |
| C9 | N8 | HN8A | 109.5° | 120.0° |
| C10 | C9 | C14 | 120.3° | 119.9° |
| C9 | C10 | C11 | 121.2° | 119.9° |
| C9 | C10 | H10 | 119.4° | 120.1° |
| C9 | C14 | C13 | 118.6° | 120.0° |
| C9 | C14 | H14 | 120.7° | 120.0° |
| C10 | C11 | C12 | 117.6° | 120.0° |
| C10 | C11 | OAK | 121.7° | 120.0° |
| C11 | C10 | H10 | 119.4° | 120.1° |
| C12 | C11 | OAK | 118.5° | 120.0° |
| C11 | C12 | C13 | 121.2° | 120.1° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.7° | 120.0° |
| HN8 | N8 | HN8A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | OAK | 169.8° | 179.9° |
| N1 | C2 | C3 | C4 | 1.8° | 0.0° |
| C2 | N1 | C6 | C5 | 9.8° | 0.1° |
| N1 | C2 | OAK | C11 | 20.6° | 4.8° |
| N1 | C2 | C3 | H3 | 178.2° | 179.9° |
| C2 | N1 | C6 | H6 | 170.2° | 180.0° |
| C6 | N1 | C2 | C3 | 7.8° | 0.1° |
| C6 | N1 | C2 | OAK | 177.0° | 180.0° |
| N1 | C6 | C5 | C4 | 5.6° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 174.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.0° |
| C3 | C2 | OAK | C11 | 170.1° | 175.2° |
| C2 | C3 | C4 | H4 | 177.8° | 180.0° |
| OAK | C2 | C3 | C4 | 171.6° | 180.0° |
| C2 | OAK | C11 | C10 | 110.0° | 76.8° |
| C2 | OAK | C11 | C12 | 87.1° | 103.1° |
| OAK | C2 | C3 | H3 | 8.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 177.8° | 180.0° |
| C4 | C5 | C6 | H6 | 174.4° | 180.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| N8 | C9 | C10 | C14 | 178.2° | 179.7° |
| N8 | C9 | C10 | C11 | 177.9° | 180.0° |
| N8 | C9 | C14 | C13 | 176.0° | 179.8° |
| C9 | N8 | HN8 | HN8A | 120.0° | 179.9° |
| N8 | C9 | C10 | H10 | 2.1° | 0.1° |
| N8 | C9 | C14 | H14 | 4.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 7.3° | 0.1° |
| C9 | C10 | C11 | OAK | 170.3° | 180.0° |
| C10 | C9 | C14 | C13 | 5.8° | 0.5° |
| C10 | C9 | N8 | HN8 | 180.0° | 0.0° |
| C10 | C9 | N8 | HN8A | 60.0° | 180.0° |
| C10 | C9 | C14 | H14 | 174.2° | 179.8° |
| C14 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C14 | C13 | C12 | 4.7° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | N8 | HN8 | 1.8° | 179.8° |
| C14 | C9 | N8 | HN8A | 118.2° | 0.3° |
| C14 | C9 | C10 | H10 | 179.7° | 179.8° |
| C9 | C14 | C13 | H13 | 175.3° | 179.7° |
| C10 | C11 | C12 | OAK | 163.6° | 179.9° |
| C10 | C11 | C12 | C13 | 8.4° | 0.0° |
| C10 | C11 | C12 | H12 | 171.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.5° | 0.3° |
| C12 | C11 | C10 | H10 | 172.7° | 180.0° |
| C11 | C12 | C13 | H13 | 177.6° | 179.9° |
| OAK | C11 | C12 | C13 | 171.9° | 180.0° |
| OAK | C11 | C10 | H10 | 9.7° | 0.1° |
| OAK | C11 | C12 | H12 | 8.0° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 175.3° | 179.8° |
| C14 | C13 | C12 | H12 | 177.5° | 179.7° |
| H3 | C3 | C4 | H4 | 2.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 5.6° | 0.1° |
| H12 | C12 | C13 | H13 | 2.4° | 0.1° |
| H13 | C13 | C14 | H14 | 4.7° | 0.0° |
