A1AYT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| N2 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 117.9° | 119.7° |
| C1 | C2 | C8 | 120.8° | 119.7° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| N1 | C2 | C8 | 121.3° | 120.6° |
| C2 | N1 | C3 | 117.9° | 119.7° |
| C2 | C8 | N3 | 121.7° | 120.8° |
| C2 | C8 | C9 | 121.5° | 119.6° |
| N1 | C3 | C4 | 120.7° | 121.2° |
| N1 | C3 | C7 | 120.7° | 119.9° |
| C4 | C3 | C7 | 118.5° | 119.0° |
| C3 | C4 | C5 | 118.3° | 118.2° |
| C3 | C4 | H4 | 120.9° | 120.9° |
| C3 | C7 | N2 | 122.5° | 119.8° |
| C3 | C7 | N3 | 120.7° | 119.3° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C5 | C4 | H4 | 120.8° | 120.9° |
| C4 | C5 | H5 | 120.3° | 120.1° |
| C5 | C6 | N2 | 124.4° | 121.7° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | H6 | 117.8° | 119.2° |
| C6 | N2 | C7 | 117.0° | 121.4° |
| N2 | C6 | H6 | 117.8° | 119.1° |
| N2 | C7 | N3 | 116.8° | 120.9° |
| C7 | N3 | C8 | 117.7° | 119.7° |
| N3 | C8 | C9 | 116.8° | 119.6° |
| C8 | C9 | H93 | 109.5° | 109.5° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | C9 | H92 | 109.5° | 109.4° |
| H13 | C1 | H11 | 109.5° | 109.4° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H93 | C9 | H91 | 109.4° | 109.5° |
| H93 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C8 | 179.9° | 179.8° |
| C1 | C2 | N1 | C3 | 179.9° | 180.0° |
| C1 | C2 | C8 | N3 | 179.9° | 180.0° |
| C1 | C2 | C8 | C9 | 0.0° | 0.1° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | N1 | C3 | C4 | 180.0° | 179.7° |
| C2 | N1 | C3 | C7 | 0.0° | 0.0° |
| N1 | C2 | C8 | N3 | 0.0° | 0.2° |
| N1 | C2 | C8 | C9 | 180.0° | 179.7° |
| N1 | C2 | C1 | H13 | 0.0° | 90.0° |
| N1 | C2 | C1 | H11 | 120.0° | 150.0° |
| N1 | C2 | C1 | H12 | 120.0° | 30.0° |
| C8 | C2 | N1 | C3 | 0.0° | 0.2° |
| C2 | C8 | N3 | C7 | 0.0° | 0.1° |
| C2 | C8 | N3 | C9 | 179.9° | 179.9° |
| C8 | C2 | C1 | H13 | 179.9° | 89.7° |
| C8 | C2 | C1 | H11 | 60.1° | 30.2° |
| C8 | C2 | C1 | H12 | 59.9° | 150.2° |
| C2 | C8 | C9 | H93 | 179.9° | 89.9° |
| C2 | C8 | C9 | H91 | 59.9° | 150.0° |
| C2 | C8 | C9 | H92 | 60.0° | 30.1° |
| N1 | C3 | C4 | C7 | 180.0° | 179.7° |
| N1 | C3 | C4 | C5 | 180.0° | 179.7° |
| N1 | C3 | C7 | N2 | 180.0° | 179.8° |
| N1 | C3 | C7 | N3 | 0.0° | 0.3° |
| N1 | C3 | C4 | H4 | 0.1° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C7 | N2 | 0.0° | 0.0° |
| C4 | C3 | C7 | N3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C7 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C7 | N2 | C6 | 0.0° | 0.0° |
| C3 | C7 | N2 | N3 | 180.0° | 180.0° |
| C3 | C7 | N3 | C8 | 0.0° | 0.3° |
| C7 | C3 | C4 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C6 | N2 | H6 | 180.0° | 180.0° |
| C5 | C6 | N2 | C7 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | N2 | C7 | N3 | 179.9° | 180.0° |
| N2 | C6 | C5 | H5 | 180.0° | 179.9° |
| N2 | C7 | N3 | C8 | 180.0° | 179.8° |
| C7 | N2 | C6 | H6 | 180.0° | 180.0° |
| C7 | N3 | C8 | C9 | 180.0° | 180.0° |
| N3 | C8 | C9 | H93 | 0.0° | 90.0° |
| N3 | C8 | C9 | H91 | 120.0° | 30.1° |
| N3 | C8 | C9 | H92 | 120.0° | 150.0° |
| C8 | C9 | H93 | H91 | 120.0° | 120.0° |
| C8 | C9 | H93 | H92 | 120.0° | 119.9° |
| C8 | C9 | H91 | H92 | 120.0° | 119.9° |
| H13 | C1 | H11 | H12 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H93 | C9 | H91 | H92 | 120.0° | 120.0° |
