ALE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | O2 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O3 | C7 | sing | 1.43Å | 1.44Å | |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| N1 | HB | sing | 1.01Å | 1.00Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.8° | 120.1° |
| C2 | C1 | C7 | 121.3° | 120.0° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C6 | C1 | C7 | 119.9° | 119.9° |
| C1 | C6 | C5 | 119.9° | 120.2° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| C1 | C7 | O3 | 111.4° | 109.5° |
| C1 | C7 | C8 | 111.3° | 109.5° |
| C1 | C7 | H7 | 108.9° | 109.4° |
| C2 | C3 | C4 | 120.3° | 119.8° |
| C2 | C3 | O1 | 119.4° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C4 | C3 | O1 | 120.1° | 120.1° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | O2 | 117.0° | 120.0° |
| C3 | O1 | H1 | 109.5° | 114.0° |
| C5 | C4 | O2 | 123.8° | 120.1° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C4 | O2 | HA | 109.5° | 114.0° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| O3 | C7 | C8 | 109.3° | 109.5° |
| O3 | C7 | H7 | 108.6° | 109.5° |
| C7 | O3 | H3 | 109.5° | 114.0° |
| C9 | N1 | C8 | 106.5° | 111.0° |
| N1 | C9 | H91C | 109.5° | 109.5° |
| N1 | C9 | H92C | 109.5° | 109.5° |
| N1 | C9 | H93C | 109.5° | 109.5° |
| C9 | N1 | HB | 110.2° | 110.9° |
| N1 | C8 | C7 | 107.0° | 109.4° |
| C8 | N1 | HB | 110.2° | 111.0° |
| N1 | C8 | H81C | 110.1° | 109.5° |
| N1 | C8 | H82C | 110.1° | 109.5° |
| C8 | C7 | H7 | 107.3° | 109.5° |
| C7 | C8 | H81C | 110.1° | 109.5° |
| C7 | C8 | H82C | 110.1° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.5° | 109.4° |
| H92C | C9 | H93C | 109.4° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.5° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.5° | 0.1° |
| C1 | C2 | C3 | O1 | 176.8° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C7 | O3 | 45.7° | 144.9° |
| C2 | C1 | C7 | C8 | 76.5° | 95.0° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C2 | C1 | C7 | H7 | 165.5° | 25.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.1° |
| C1 | C6 | C5 | C4 | 1.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C7 | O3 | 133.8° | 35.3° |
| C6 | C1 | C7 | C8 | 104.0° | 84.7° |
| C6 | C1 | C2 | H2 | 179.0° | 180.0° |
| C6 | C1 | C7 | H7 | 14.1° | 155.3° |
| C1 | C6 | C5 | H5 | 178.6° | 180.0° |
| C7 | C1 | C2 | C3 | 179.4° | 179.7° |
| C7 | C1 | C6 | C5 | 179.5° | 179.7° |
| C1 | C7 | O3 | C8 | 123.3° | 120.0° |
| C1 | C7 | O3 | H7 | 119.9° | 120.0° |
| C1 | C7 | C8 | N1 | 171.2° | 180.0° |
| C1 | C7 | C8 | H7 | 119.0° | 120.0° |
| C7 | C1 | C2 | H2 | 0.6° | 0.3° |
| C7 | C1 | C6 | H6 | 0.5° | 0.2° |
| C1 | C7 | O3 | H3 | 180.0° | 60.0° |
| C1 | C7 | C8 | H81C | 51.6° | 60.0° |
| C1 | C7 | C8 | H82C | 69.2° | 60.0° |
| C2 | C3 | C4 | O1 | 175.2° | 179.9° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C2 | C3 | C4 | O2 | 179.8° | 180.0° |
| C2 | C3 | O1 | H1 | 180.0° | 90.1° |
| C3 | C4 | C5 | O2 | 178.1° | 180.0° |
| C3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C4 | C3 | C2 | H2 | 178.5° | 180.0° |
| C4 | C3 | O1 | H1 | 4.8° | 90.0° |
| C3 | C4 | C5 | H5 | 178.1° | 180.0° |
| C3 | C4 | O2 | HA | 180.0° | 90.0° |
| O1 | C3 | C4 | C5 | 177.1° | 180.0° |
| O1 | C3 | C4 | O2 | 4.7° | 0.0° |
| O1 | C3 | C2 | H2 | 3.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.6° | 180.0° |
| C5 | C4 | O2 | HA | 1.9° | 90.0° |
| O2 | C4 | C5 | C6 | 180.0° | 180.0° |
| O2 | C4 | C5 | H5 | 0.0° | 0.0° |
| O3 | C7 | C8 | N1 | 65.4° | 60.0° |
| O3 | C7 | C8 | H7 | 117.6° | 120.0° |
| O3 | C7 | C8 | H81C | 175.0° | 180.0° |
| O3 | C7 | C8 | H82C | 54.2° | 60.0° |
| C9 | N1 | C8 | HB | 119.5° | 123.9° |
| C9 | N1 | C8 | C7 | 173.9° | 180.0° |
| N1 | C9 | H91C | H92C | 120.0° | 120.1° |
| N1 | C9 | H91C | H93C | 120.0° | 120.0° |
| N1 | C9 | H92C | H93C | 120.0° | 120.0° |
| C9 | N1 | C8 | H81C | 54.3° | 60.0° |
| C9 | N1 | C8 | H82C | 66.5° | 60.0° |
| N1 | C8 | C7 | H81C | 119.6° | 120.0° |
| N1 | C8 | C7 | H82C | 119.6° | 120.0° |
| N1 | C8 | C7 | H7 | 52.2° | 60.0° |
| C8 | N1 | C9 | H91C | 180.0° | 60.0° |
| C8 | N1 | C9 | H92C | 60.0° | 180.0° |
| C8 | N1 | C9 | H93C | 60.0° | 60.0° |
| N1 | C8 | H81C | H82C | 121.1° | 120.1° |
| C8 | C7 | O3 | H3 | 56.6° | 60.0° |
| C7 | C8 | N1 | HB | 66.6° | 56.1° |
| C7 | C8 | H81C | H82C | 121.1° | 120.0° |
| H6 | C6 | C5 | H5 | 1.4° | 0.0° |
| H7 | C7 | O3 | H3 | 60.1° | 180.0° |
| H7 | C7 | C8 | H81C | 67.4° | 60.0° |
| H7 | C7 | C8 | H82C | 171.8° | 180.0° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H91C | C9 | N1 | HB | 60.5° | 176.1° |
| H92C | C9 | N1 | HB | 59.5° | 56.0° |
| H93C | C9 | N1 | HB | 179.5° | 64.0° |
| HB | N1 | C8 | H81C | 173.8° | 176.1° |
| HB | N1 | C8 | H82C | 53.0° | 63.9° |
