AS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C1 | sing | 1.39Å | 1.35Å | |
| N8 | HN81 | sing | 0.97Å | 1.00Å | |
| N8 | HN82 | sing | 0.97Å | 1.00Å | |
| C1 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N8 | HN81 | 125.0° | 120.0° |
| C1 | N8 | HN82 | 110.0° | 120.0° |
| N8 | C1 | N6 | 120.2° | 119.7° |
| N8 | C1 | C2 | 119.6° | 119.7° |
| HN81 | N8 | HN82 | 125.0° | 120.0° |
| N6 | C1 | C2 | 120.2° | 120.6° |
| C1 | N6 | C5 | 121.6° | 121.6° |
| C1 | C2 | C3 | 119.3° | 119.1° |
| C1 | C2 | H2 | 120.4° | 120.4° |
| N6 | C5 | C9 | 118.1° | 119.6° |
| N6 | C5 | C4 | 119.3° | 120.9° |
| C9 | C5 | C4 | 122.6° | 119.6° |
| C5 | C9 | C10 | 113.7° | 109.5° |
| C5 | C9 | H91 | 107.1° | 109.5° |
| C5 | C9 | H92 | 108.1° | 109.5° |
| C5 | C4 | C3 | 120.0° | 119.3° |
| C5 | C4 | H4 | 120.0° | 120.3° |
| C10 | C9 | H91 | 107.1° | 109.4° |
| C10 | C9 | H92 | 108.1° | 109.5° |
| C9 | C10 | C11 | 111.6° | 109.5° |
| C9 | C10 | H101 | 108.3° | 109.5° |
| C9 | C10 | H102 | 108.8° | 109.5° |
| H91 | C9 | H92 | 112.8° | 109.5° |
| C11 | C10 | H101 | 108.3° | 109.5° |
| C11 | C10 | H102 | 108.8° | 109.5° |
| C10 | C11 | H111 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.4° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 111.2° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.4° | 109.4° |
| C3 | C4 | H4 | 120.0° | 120.4° |
| C4 | C3 | C7 | 120.0° | 120.7° |
| C4 | C3 | C2 | 119.6° | 118.5° |
| C7 | C3 | C2 | 120.4° | 120.8° |
| C3 | C7 | H71 | 109.4° | 109.4° |
| C3 | C7 | H72 | 109.5° | 109.5° |
| C3 | C7 | H73 | 109.5° | 109.5° |
| C3 | C2 | H2 | 120.3° | 120.5° |
| H71 | C7 | H72 | 109.5° | 109.4° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N8 | HN81 | HN82 | 180.0° | 179.9° |
| N8 | C1 | N6 | C2 | 179.9° | 179.8° |
| N8 | C1 | N6 | C5 | 179.8° | 179.7° |
| N8 | C1 | C2 | C3 | 179.8° | 180.0° |
| N8 | C1 | C2 | H2 | 0.2° | 0.0° |
| HN81 | N8 | C1 | N6 | 180.0° | 179.7° |
| HN81 | N8 | C1 | C2 | 0.1° | 0.1° |
| HN82 | N8 | C1 | N6 | 0.0° | 0.2° |
| HN82 | N8 | C1 | C2 | 179.9° | 180.0° |
| C1 | N6 | C5 | C9 | 179.7° | 179.7° |
| C1 | N6 | C5 | C4 | 0.0° | 0.6° |
| N6 | C1 | C2 | C3 | 0.1° | 0.2° |
| N6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C2 | C1 | N6 | C5 | 0.1° | 0.6° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | C7 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N6 | C5 | C9 | C4 | 179.7° | 179.7° |
| N6 | C5 | C9 | C10 | 72.1° | 55.3° |
| N6 | C5 | C9 | H91 | 169.7° | 175.3° |
| N6 | C5 | C9 | H92 | 47.9° | 64.7° |
| N6 | C5 | C4 | C3 | 0.1° | 0.3° |
| N6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C5 | C9 | C10 | H91 | 118.1° | 120.0° |
| C5 | C9 | C10 | H92 | 120.0° | 120.0° |
| C5 | C9 | H91 | H92 | 118.9° | 120.0° |
| C5 | C9 | C10 | C11 | 62.6° | 180.0° |
| C5 | C9 | C10 | H101 | 178.4° | 60.0° |
| C5 | C9 | C10 | H102 | 57.5° | 60.0° |
| C9 | C5 | C4 | C3 | 179.6° | 179.9° |
| C9 | C5 | C4 | H4 | 0.4° | 0.0° |
| C4 | C5 | C9 | C10 | 107.5° | 125.0° |
| C4 | C5 | C9 | H91 | 10.6° | 5.1° |
| C4 | C5 | C9 | H92 | 132.4° | 115.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C7 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C10 | C9 | H91 | H92 | 118.8° | 120.0° |
| C9 | C10 | C11 | H101 | 119.1° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 119.4° | 119.9° |
| C9 | C10 | C11 | H111 | 65.2° | 60.0° |
| C9 | C10 | C11 | H112 | 174.8° | 180.0° |
| C9 | C10 | C11 | H113 | 54.8° | 60.0° |
| H91 | C9 | C10 | C11 | 55.6° | 60.0° |
| H91 | C9 | C10 | H101 | 63.5° | 179.9° |
| H91 | C9 | C10 | H102 | 175.6° | 60.0° |
| H92 | C9 | C10 | C11 | 177.4° | 60.1° |
| H92 | C9 | C10 | H101 | 58.4° | 60.0° |
| H92 | C9 | C10 | H102 | 62.6° | 180.0° |
| C11 | C10 | H101 | H102 | 119.4° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| H101 | C10 | C11 | H111 | 53.9° | 180.0° |
| H101 | C10 | C11 | H112 | 66.1° | 60.0° |
| H101 | C10 | C11 | H113 | 173.9° | 60.0° |
| H102 | C10 | C11 | H111 | 174.8° | 60.0° |
| H102 | C10 | C11 | H112 | 54.8° | 60.0° |
| H102 | C10 | C11 | H113 | 65.2° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| C4 | C3 | C7 | C2 | 179.8° | 179.9° |
| C4 | C3 | C7 | H71 | 147.4° | 90.1° |
| C4 | C3 | C7 | H72 | 92.6° | 150.0° |
| C4 | C3 | C7 | H73 | 27.5° | 29.9° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| H4 | C4 | C3 | C7 | 0.2° | 0.0° |
| H4 | C4 | C3 | C2 | 179.9° | 180.0° |
| C3 | C7 | H71 | H72 | 120.0° | 120.0° |
| C3 | C7 | H71 | H73 | 120.0° | 120.0° |
| C3 | C7 | H72 | H73 | 120.0° | 120.0° |
| C7 | C3 | C2 | H2 | 0.1° | 0.0° |
| C2 | C3 | C7 | H71 | 32.4° | 90.0° |
| C2 | C3 | C7 | H72 | 87.6° | 29.9° |
| C2 | C3 | C7 | H73 | 152.4° | 150.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
