A1JAB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N6 | sing | 1.46Å | 1.44Å | |
| N6 | C7 | sing | 1.39Å | 1.35Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4C | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H3C | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.8° | 109.4° |
| C1 | C2 | C4 | 109.5° | 109.5° |
| C1 | C2 | C5 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.4° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.7° | 109.4° |
| C3 | C2 | C5 | 109.3° | 109.5° |
| C2 | C3 | H3C | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.4° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C4 | C2 | C5 | 109.2° | 109.5° |
| C2 | C4 | H4A | 109.5° | 109.4° |
| C2 | C4 | H4C | 109.5° | 109.5° |
| C2 | C4 | H4B | 109.5° | 109.5° |
| C2 | C5 | N6 | 112.6° | 109.5° |
| C2 | C5 | H5A | 108.7° | 109.5° |
| C2 | C5 | H5B | 108.7° | 109.5° |
| C5 | N6 | C7 | 123.4° | 120.0° |
| N6 | C5 | H5A | 108.7° | 109.5° |
| N6 | C5 | H5B | 108.7° | 109.4° |
| C5 | N6 | H6 | 105.9° | 120.0° |
| N6 | C7 | C8 | 121.0° | 119.7° |
| N6 | C7 | N12 | 116.1° | 119.7° |
| C7 | N6 | H6 | 105.9° | 120.0° |
| C7 | C8 | C9 | 117.8° | 119.1° |
| C8 | C7 | N12 | 122.9° | 120.6° |
| C7 | C8 | H8 | 121.1° | 120.4° |
| C8 | C9 | C10 | 119.9° | 118.5° |
| C9 | C8 | H8 | 121.1° | 120.4° |
| C8 | C9 | H9 | 120.0° | 120.8° |
| C9 | C10 | C11 | 118.2° | 119.3° |
| C9 | C10 | H10 | 120.9° | 120.4° |
| C10 | C9 | H9 | 120.0° | 120.7° |
| C10 | C11 | N12 | 123.7° | 120.9° |
| C11 | C10 | H10 | 120.9° | 120.3° |
| C10 | C11 | H11 | 118.1° | 119.6° |
| C11 | N12 | C7 | 117.6° | 121.6° |
| N12 | C11 | H11 | 118.2° | 119.5° |
| H4A | C4 | H4C | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.4° | 109.5° |
| H4C | C4 | H4B | 109.4° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H3C | C3 | H3B | 109.5° | 109.5° |
| H3C | C3 | H3A | 109.5° | 109.5° |
| H3B | C3 | H3A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 120.3° | 120.0° |
| C1 | C2 | C3 | C5 | 120.1° | 120.0° |
| C1 | C2 | C4 | C5 | 119.8° | 120.0° |
| C1 | C2 | C5 | N6 | 57.2° | 60.0° |
| C1 | C2 | C4 | H4A | 180.0° | 60.0° |
| C1 | C2 | C4 | H4C | 60.0° | 180.0° |
| C1 | C2 | C4 | H4B | 60.0° | 60.0° |
| C1 | C2 | C5 | H5A | 177.7° | 180.0° |
| C1 | C2 | C5 | H5B | 63.3° | 60.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3C | 180.0° | 60.0° |
| C1 | C2 | C3 | H3B | 60.0° | 180.0° |
| C1 | C2 | C3 | H3A | 60.0° | 60.1° |
| C3 | C2 | C4 | C5 | 119.7° | 120.0° |
| C3 | C2 | C5 | N6 | 177.4° | 60.0° |
| C3 | C2 | C4 | H4A | 59.5° | 180.0° |
| C3 | C2 | C4 | H4C | 179.6° | 60.0° |
| C3 | C2 | C4 | H4B | 60.5° | 60.0° |
| C3 | C2 | C5 | H5A | 62.1° | 60.0° |
| C3 | C2 | C5 | H5B | 57.0° | 180.0° |
| C3 | C2 | C1 | H1A | 180.0° | 60.0° |
| C3 | C2 | C1 | H1C | 60.0° | 180.0° |
| C3 | C2 | C1 | H1B | 60.0° | 60.0° |
| C2 | C3 | H3C | H3B | 120.0° | 120.0° |
| C2 | C3 | H3C | H3A | 120.0° | 120.1° |
| C2 | C3 | H3B | H3A | 120.0° | 119.9° |
| C4 | C2 | C5 | N6 | 62.6° | 180.0° |
| C2 | C4 | H4A | H4C | 120.0° | 120.0° |
| C2 | C4 | H4A | H4B | 120.0° | 120.0° |
| C2 | C4 | H4C | H4B | 120.0° | 120.0° |
| C4 | C2 | C5 | H5A | 57.9° | 60.0° |
| C4 | C2 | C5 | H5B | 176.9° | 60.0° |
| C4 | C2 | C1 | H1A | 59.6° | 180.0° |
| C4 | C2 | C1 | H1C | 179.6° | 60.0° |
| C4 | C2 | C1 | H1B | 60.4° | 59.9° |
| C4 | C2 | C3 | H3C | 59.7° | 60.0° |
| C4 | C2 | C3 | H3B | 60.3° | 60.1° |
| C4 | C2 | C3 | H3A | 179.7° | 180.0° |
| C2 | C5 | N6 | H5A | 120.5° | 120.0° |
| C2 | C5 | N6 | H5B | 120.5° | 120.0° |
| C2 | C5 | N6 | C7 | 154.7° | 180.0° |
| C5 | C2 | C4 | H4A | 60.2° | 60.0° |
| C5 | C2 | C4 | H4C | 59.8° | 60.0° |
| C5 | C2 | C4 | H4B | 179.8° | 180.0° |
| C2 | C5 | H5A | H5B | 118.5° | 120.0° |
| C5 | C2 | C1 | H1A | 60.0° | 60.0° |
| C5 | C2 | C1 | H1C | 60.0° | 60.0° |
| C5 | C2 | C1 | H1B | 180.0° | 180.0° |
| C5 | C2 | C3 | H3C | 59.9° | 180.0° |
| C5 | C2 | C3 | H3B | 179.9° | 60.0° |
| C5 | C2 | C3 | H3A | 60.1° | 59.9° |
| C2 | C5 | N6 | H6 | 32.8° | 0.0° |
| C5 | N6 | C7 | H6 | 121.9° | 180.0° |
| C5 | N6 | C7 | C8 | 0.7° | 0.1° |
| C5 | N6 | C7 | N12 | 179.2° | 179.7° |
| N6 | C5 | H5A | H5B | 118.6° | 120.0° |
| N6 | C7 | C8 | N12 | 179.9° | 179.7° |
| N6 | C7 | C8 | C9 | 180.0° | 179.7° |
| N6 | C7 | N12 | C11 | 179.9° | 179.7° |
| C7 | N6 | C5 | H5A | 84.8° | 60.0° |
| C7 | N6 | C5 | H5B | 34.3° | 60.0° |
| N6 | C7 | C8 | H8 | 0.0° | 0.4° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C8 | C7 | N12 | C11 | 0.2° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | N6 | H6 | 121.2° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C7 | N12 | 0.1° | 0.1° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 0.1° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | N12 | H11 | 180.0° | 180.0° |
| C10 | C11 | N12 | C7 | 0.2° | 0.0° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| N12 | C11 | C10 | H10 | 179.8° | 180.0° |
| N12 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | N12 | C11 | H11 | 179.8° | 180.0° |
| N12 | C7 | N6 | H6 | 58.9° | 0.3° |
| H4A | C4 | H4C | H4B | 119.9° | 120.0° |
| H5A | C5 | N6 | H6 | 153.3° | 120.0° |
| H5B | C5 | N6 | H6 | 87.6° | 120.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.0° |
| H1A | C1 | H1C | H1B | 120.0° | 120.0° |
| H3C | C3 | H3B | H3A | 120.0° | 120.1° |
