AQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C4A | doub | 1.39Å | 1.40Å | Aromatic |
| C4A | C10 | sing | 1.48Å | 1.49Å | |
| C4A | C1A | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C1A | doub | 1.39Å | 1.40Å | Aromatic |
| C1A | C9 | sing | 1.48Å | 1.50Å | |
| C9 | C8A | sing | 1.48Å | 1.50Å | |
| C9 | O9 | doub | 1.21Å | 1.22Å | |
| C5A | C8A | doub | 1.41Å | 1.41Å | Aromatic |
| C8A | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C5A | sing | 1.48Å | 1.49Å | |
| C5A | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| O10 | C10 | doub | 1.21Å | 1.22Å | |
| H4 | C4 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| H3 | C3 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1L | C2 | sing | 1.48Å | 1.51Å | |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N2' | C1L | sing | 1.35Å | 1.36Å | |
| C1L | O1L | doub | 1.22Å | 1.22Å | |
| HN2' | N2' | sing | 0.97Å | 1.00Å | |
| N2' | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C4A | C10 | 118.8° | 120.5° |
| C4 | C4A | C1A | 119.6° | 119.9° |
| C4A | C4 | H4 | 119.9° | 120.0° |
| C4A | C4 | C3 | 120.2° | 120.1° |
| C10 | C4A | C1A | 121.6° | 119.6° |
| C4A | C10 | C5A | 117.3° | 119.2° |
| C4A | C10 | O10 | 121.1° | 120.4° |
| C4A | C1A | C1 | 119.8° | 119.9° |
| C4A | C1A | C9 | 121.1° | 119.6° |
| C1 | C1A | C9 | 119.1° | 120.5° |
| C1A | C1 | C2 | 120.8° | 119.7° |
| C1A | C1 | H1 | 119.6° | 120.2° |
| C1A | C9 | C8A | 117.2° | 119.3° |
| C1A | C9 | O9 | 121.4° | 120.4° |
| C8A | C9 | O9 | 121.4° | 120.4° |
| C9 | C8A | C5A | 121.4° | 119.7° |
| C9 | C8A | C8 | 119.2° | 120.6° |
| C5A | C8A | C8 | 119.4° | 119.8° |
| C8A | C5A | C10 | 121.4° | 119.7° |
| C8A | C5A | C5 | 119.6° | 119.7° |
| C8A | C8 | C7 | 120.2° | 119.8° |
| C8A | C8 | H8 | 119.9° | 120.1° |
| C10 | C5A | C5 | 119.0° | 120.6° |
| C5A | C10 | O10 | 121.6° | 120.4° |
| C5A | C5 | H5 | 119.7° | 120.0° |
| C5A | C5 | C6 | 120.5° | 119.8° |
| H4 | C4 | C3 | 119.9° | 119.9° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C4 | C3 | C2 | 120.6° | 120.3° |
| H3 | C3 | C2 | 119.7° | 119.8° |
| C3 | C2 | C1L | 124.6° | 119.9° |
| C3 | C2 | C1 | 119.0° | 120.1° |
| C1L | C2 | C1 | 116.3° | 119.9° |
| C2 | C1L | N2' | 117.5° | 120.0° |
| C2 | C1L | O1L | 121.1° | 120.0° |
| C2 | C1 | H1 | 119.6° | 120.1° |
| C7 | C8 | H8 | 119.9° | 120.1° |
| C8 | C7 | C6 | 120.2° | 120.5° |
| C8 | C7 | H7 | 119.9° | 119.8° |
| H5 | C5 | C6 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.4° |
| C5 | C6 | H6 | 120.0° | 119.8° |
| C6 | C7 | H7 | 119.9° | 119.7° |
| C7 | C6 | H6 | 120.0° | 119.8° |
| N2' | C1L | O1L | 121.4° | 120.0° |
| C1L | N2' | HN2' | 107.6° | 120.1° |
| C1L | N2' | HN2A | 126.2° | 120.0° |
| HN2' | N2' | HN2A | 126.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C4A | C10 | C1A | 179.9° | 179.7° |
| C4 | C4A | C1A | C1 | 0.0° | 0.3° |
| C4 | C4A | C1A | C9 | 179.9° | 179.6° |
| C4 | C4A | C10 | C5A | 179.8° | 165.9° |
| C4 | C4A | C10 | O10 | 0.1° | 14.1° |
| C4A | C4 | H4 | C3 | 180.0° | 179.9° |
| C4A | C4 | C3 | H3 | 179.9° | 180.0° |
| C4A | C4 | C3 | C2 | 0.1° | 0.0° |
| C10 | C4A | C1A | C1 | 179.9° | 180.0° |
| C10 | C4A | C1A | C9 | 0.0° | 0.1° |
| C4A | C10 | C5A | C8A | 0.2° | 13.8° |
| C4A | C10 | C5A | O10 | 180.0° | 180.0° |
| C4A | C10 | C5A | C5 | 179.9° | 166.2° |
| C10 | C4A | C4 | H4 | 0.2° | 0.1° |
| C10 | C4A | C4 | C3 | 179.8° | 180.0° |
| C4A | C1A | C1 | C9 | 179.9° | 180.0° |
| C4A | C1A | C9 | C8A | 0.1° | 13.7° |
| C4A | C1A | C9 | O9 | 180.0° | 166.2° |
| C1A | C4A | C10 | C5A | 0.1° | 13.8° |
| C1A | C4A | C10 | O10 | 179.9° | 166.2° |
| C1A | C4A | C4 | H4 | 179.9° | 179.6° |
| C1A | C4A | C4 | C3 | 0.1° | 0.3° |
| C4A | C1A | C1 | C2 | 0.0° | 0.1° |
| C4A | C1A | C1 | H1 | 180.0° | 179.7° |
| C1 | C1A | C9 | C8A | 179.9° | 166.2° |
| C1 | C1A | C9 | O9 | 0.1° | 13.8° |
| C1A | C1 | C2 | C3 | 0.0° | 0.2° |
| C1A | C1 | C2 | C1L | 179.9° | 180.0° |
| C1A | C1 | C2 | H1 | 180.0° | 179.7° |
| C1A | C9 | C8A | O9 | 180.0° | 180.0° |
| C1A | C9 | C8A | C5A | 0.0° | 13.8° |
| C1A | C9 | C8A | C8 | 179.9° | 166.1° |
| C9 | C1A | C1 | C2 | 179.9° | 179.9° |
| C9 | C1A | C1 | H1 | 0.1° | 0.4° |
| C9 | C8A | C5A | C8 | 179.9° | 179.9° |
| C9 | C8A | C5A | C10 | 0.2° | 0.0° |
| C9 | C8A | C5A | C5 | 179.9° | 180.0° |
| C9 | C8A | C8 | C7 | 179.9° | 180.0° |
| C9 | C8A | C8 | H8 | 0.1° | 0.0° |
| O9 | C9 | C8A | C5A | 179.9° | 166.2° |
| O9 | C9 | C8A | C8 | 0.1° | 13.9° |
| C8A | C5A | C10 | C5 | 179.9° | 180.0° |
| C8A | C5A | C10 | O10 | 179.8° | 166.2° |
| C5A | C8A | C8 | C7 | 0.0° | 0.1° |
| C5A | C8A | C8 | H8 | 180.0° | 179.9° |
| C8A | C5A | C5 | H5 | 179.8° | 179.9° |
| C8A | C5A | C5 | C6 | 0.1° | 0.1° |
| C8 | C8A | C5A | C10 | 180.0° | 179.9° |
| C8 | C8A | C5A | C5 | 0.0° | 0.1° |
| C8A | C8 | C7 | H8 | 180.0° | 180.0° |
| C8A | C8 | C7 | C6 | 0.0° | 0.0° |
| C8A | C8 | C7 | H7 | 180.0° | 179.9° |
| C10 | C5A | C5 | H5 | 0.1° | 0.1° |
| C10 | C5A | C5 | C6 | 179.9° | 179.9° |
| C5 | C5A | C10 | O10 | 0.1° | 13.8° |
| C5A | C5 | H5 | C6 | 180.0° | 180.0° |
| C5A | C5 | C6 | C7 | 0.2° | 0.0° |
| C5A | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
| H4 | C4 | C3 | C2 | 179.9° | 179.9° |
| C4 | C3 | H3 | C2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1L | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.3° |
| H3 | C3 | C2 | C1L | 0.1° | 0.0° |
| H3 | C3 | C2 | C1 | 180.0° | 179.7° |
| C3 | C2 | C1L | C1 | 179.9° | 179.8° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1L | N2' | 0.0° | 0.0° |
| C3 | C2 | C1L | O1L | 179.9° | 180.0° |
| C1L | C2 | C1 | H1 | 0.1° | 0.3° |
| C2 | C1L | N2' | O1L | 179.9° | 180.0° |
| C2 | C1L | N2' | HN2' | 180.0° | 180.0° |
| C2 | C1L | N2' | HN2A | 0.0° | 0.0° |
| C1 | C2 | C1L | N2' | 179.9° | 179.7° |
| C1 | C2 | C1L | O1L | 0.0° | 0.3° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.8° | 179.9° |
| H8 | C8 | C7 | C6 | 179.9° | 180.0° |
| H8 | C8 | C7 | H7 | 0.1° | 0.1° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| H7 | C7 | C6 | H6 | 0.2° | 0.0° |
| C1L | N2' | HN2' | HN2A | 180.0° | 180.0° |
| O1L | C1L | N2' | HN2' | 0.1° | 0.0° |
| O1L | C1L | N2' | HN2A | 179.9° | 180.0° |
