A1ANE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.35Å | 1.32Å | |
| C | N | doub | 1.31Å | 1.31Å | Aromatic |
| N | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.29Å | Aromatic |
| C1 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| O1 | C | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.46Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 131.5° | 126.3° |
| O | C | O1 | 117.7° | 126.2° |
| C | O | H | 109.5° | 114.0° |
| C | N | N1 | 107.0° | 109.4° |
| N | C | O1 | 110.7° | 107.5° |
| N | N1 | C1 | 106.3° | 109.4° |
| N1 | C1 | O1 | 112.1° | 107.3° |
| N1 | C1 | C2 | 129.0° | 126.3° |
| C1 | O1 | C | 103.8° | 106.3° |
| O1 | C1 | C2 | 118.7° | 126.3° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | C7 | 120.6° | 120.1° |
| C2 | C3 | C4 | 120.3° | 119.8° |
| C3 | C2 | C7 | 118.7° | 119.7° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C3 | C4 | H2 | 119.8° | 119.9° |
| C4 | C3 | H1 | 119.8° | 120.1° |
| C4 | C5 | C6 | 119.9° | 120.3° |
| C5 | C4 | H2 | 119.8° | 119.9° |
| C4 | C5 | H3 | 120.1° | 119.8° |
| C5 | C6 | C7 | 120.2° | 120.1° |
| C6 | C5 | H3 | 120.0° | 119.9° |
| C5 | C6 | H4 | 119.9° | 119.9° |
| C6 | C7 | C2 | 120.5° | 119.8° |
| C7 | C6 | H4 | 119.9° | 120.0° |
| C6 | C7 | H5 | 119.8° | 120.0° |
| C2 | C7 | H5 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | O1 | 176.7° | 180.0° |
| O | C | N | N1 | 175.9° | 180.0° |
| O | C | O1 | C1 | 175.9° | 180.0° |
| C | N | N1 | C1 | 0.1° | 0.0° |
| N | C | O1 | C1 | 1.4° | 0.0° |
| N | C | O | H | 0.0° | 90.0° |
| N | N1 | C1 | O1 | 1.0° | 0.0° |
| N1 | N | C | O1 | 0.8° | 0.0° |
| N | N1 | C1 | C2 | 174.3° | 180.0° |
| N1 | C1 | O1 | C2 | 175.9° | 179.9° |
| N1 | C1 | O1 | C | 1.5° | 0.0° |
| N1 | C1 | C2 | C3 | 170.1° | 179.8° |
| N1 | C1 | C2 | C7 | 10.8° | 0.1° |
| O1 | C1 | C2 | C3 | 5.0° | 0.3° |
| O1 | C1 | C2 | C7 | 174.1° | 180.0° |
| C | O1 | C1 | C2 | 174.4° | 180.0° |
| O1 | C | O | H | 176.5° | 90.0° |
| C1 | C2 | C3 | C7 | 179.1° | 179.8° |
| C1 | C2 | C3 | C4 | 179.0° | 179.8° |
| C1 | C2 | C7 | C6 | 178.6° | 180.0° |
| C1 | C2 | C7 | H5 | 1.4° | 0.1° |
| C1 | C2 | C3 | H1 | 1.0° | 0.3° |
| C2 | C3 | C4 | H1 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C7 | C6 | 0.5° | 0.2° |
| C2 | C3 | C4 | H2 | 179.7° | 179.8° |
| C3 | C2 | C7 | H5 | 179.5° | 179.8° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | C7 | 0.0° | 0.5° |
| C3 | C4 | C5 | H3 | 179.9° | 179.8° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 179.7° | 180.0° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.6° | 0.0° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | C7 | H5 | 179.4° | 180.0° |
| C6 | C7 | C2 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 179.7° | 180.0° |
| C2 | C7 | C6 | H4 | 179.4° | 180.0° |
| C7 | C2 | C3 | H1 | 179.9° | 180.0° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H2 | C4 | C3 | H1 | 0.2° | 0.3° |
| H3 | C5 | C6 | H4 | 0.3° | 0.0° |
| H4 | C6 | C7 | H5 | 0.6° | 0.1° |
