A1L0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| C2 | C7 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | N3 | sing | 1.35Å | 1.34Å | |
| C3 | O1 | sing | 1.36Å | 1.36Å | |
| N3 | C8 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | O4 | doub | 1.21Å | 1.25Å | |
| C9 | O3 | sing | 1.34Å | 1.25Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | N2 | 117.6° | 118.9° |
| C6 | C1 | N1 | 117.5° | 118.9° |
| C1 | C6 | H4 | 109.5° | 109.5° |
| C1 | C6 | H5 | 109.5° | 109.5° |
| C1 | C6 | H6 | 109.5° | 109.5° |
| N2 | C1 | N1 | 124.9° | 122.1° |
| C1 | N2 | C2 | 115.8° | 120.8° |
| C1 | N1 | C4 | 118.5° | 121.2° |
| N2 | C2 | C7 | 115.0° | 120.6° |
| N2 | C2 | C3 | 121.6° | 118.8° |
| N1 | C4 | C3 | 120.5° | 119.0° |
| N1 | C4 | C5 | 117.7° | 120.5° |
| O2 | C7 | C2 | 118.1° | 120.0° |
| O2 | C7 | N3 | 124.9° | 120.0° |
| C7 | C2 | C3 | 123.3° | 120.6° |
| C2 | C7 | N3 | 116.8° | 120.0° |
| C2 | C3 | C4 | 118.6° | 118.1° |
| C2 | C3 | O1 | 124.4° | 120.9° |
| C3 | C4 | C5 | 121.8° | 120.4° |
| C4 | C3 | O1 | 117.0° | 121.0° |
| C4 | C5 | H1 | 109.5° | 109.4° |
| C4 | C5 | H2 | 109.4° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C7 | N3 | C8 | 121.6° | 120.0° |
| C7 | N3 | H10 | 119.2° | 120.0° |
| C3 | O1 | H8 | 109.5° | 114.0° |
| N3 | C8 | C9 | 115.8° | 109.4° |
| N3 | C8 | H9 | 107.9° | 109.4° |
| C8 | N3 | H10 | 119.2° | 120.0° |
| N3 | C8 | H11 | 107.9° | 109.5° |
| C8 | C9 | O4 | 116.4° | 120.0° |
| C8 | C9 | O3 | 118.2° | 120.0° |
| C9 | C8 | H9 | 107.9° | 109.5° |
| C9 | C8 | H11 | 107.9° | 109.5° |
| O4 | C9 | O3 | 125.4° | 120.0° |
| C9 | O3 | H7 | 109.5° | 117.1° |
| H1 | C5 | H2 | 109.4° | 109.4° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| H4 | C6 | H6 | 109.4° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H9 | C8 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | N2 | N1 | 179.9° | 179.6° |
| C6 | C1 | N2 | C2 | 179.3° | 179.7° |
| C6 | C1 | N1 | C4 | 179.8° | 179.7° |
| C1 | C6 | H4 | H5 | 120.0° | 120.1° |
| C1 | C6 | H4 | H6 | 120.0° | 120.0° |
| C1 | C6 | H5 | H6 | 120.0° | 120.0° |
| N2 | C1 | N1 | C4 | 0.2° | 0.1° |
| C1 | N2 | C2 | C7 | 179.9° | 179.9° |
| C1 | N2 | C2 | C3 | 1.6° | 0.0° |
| N2 | C1 | C6 | H4 | 0.0° | 89.9° |
| N2 | C1 | C6 | H5 | 120.0° | 150.0° |
| N2 | C1 | C6 | H6 | 120.0° | 30.0° |
| N1 | C1 | N2 | C2 | 0.6° | 0.1° |
| C1 | N1 | C4 | C3 | 0.6° | 0.0° |
| C1 | N1 | C4 | C5 | 179.9° | 180.0° |
| N1 | C1 | C6 | H4 | 179.9° | 89.7° |
| N1 | C1 | C6 | H5 | 59.9° | 30.4° |
| N1 | C1 | C6 | H6 | 60.1° | 150.3° |
| N2 | C2 | C7 | O2 | 12.1° | 179.7° |
| N2 | C2 | C7 | C3 | 178.3° | 180.0° |
| N2 | C2 | C3 | C4 | 2.1° | 0.0° |
| N2 | C2 | C7 | N3 | 163.8° | 0.0° |
| N2 | C2 | C3 | O1 | 179.8° | 180.0° |
| N1 | C4 | C3 | C2 | 1.6° | 0.0° |
| N1 | C4 | C3 | C5 | 179.4° | 180.0° |
| N1 | C4 | C3 | O1 | 179.9° | 180.0° |
| N1 | C4 | C5 | H1 | 0.0° | 90.0° |
| N1 | C4 | C5 | H2 | 120.0° | 30.0° |
| N1 | C4 | C5 | H3 | 120.0° | 150.0° |
| O2 | C7 | C2 | N3 | 175.8° | 179.7° |
| O2 | C7 | C2 | C3 | 169.6° | 0.3° |
| O2 | C7 | N3 | C8 | 3.5° | 0.3° |
| O2 | C7 | N3 | H10 | 176.5° | 179.6° |
| C7 | C2 | C3 | C4 | 179.8° | 180.0° |
| C7 | C2 | C3 | O1 | 1.6° | 0.1° |
| C2 | C7 | N3 | C8 | 172.0° | 180.0° |
| C2 | C7 | N3 | H10 | 8.0° | 0.1° |
| C2 | C3 | C4 | O1 | 178.3° | 180.0° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C3 | C2 | C7 | N3 | 14.5° | 180.0° |
| C2 | C3 | O1 | H8 | 180.0° | 90.0° |
| C3 | C4 | C5 | H1 | 179.5° | 90.1° |
| C3 | C4 | C5 | H2 | 60.6° | 150.0° |
| C3 | C4 | C5 | H3 | 59.5° | 30.0° |
| C4 | C3 | O1 | H8 | 1.8° | 90.0° |
| C5 | C4 | C3 | O1 | 0.7° | 0.0° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.1° |
| C7 | N3 | C8 | H10 | 180.0° | 179.9° |
| C7 | N3 | C8 | C9 | 178.3° | 180.0° |
| C7 | N3 | C8 | H9 | 57.4° | 60.0° |
| C7 | N3 | C8 | H11 | 60.7° | 60.0° |
| N3 | C8 | C9 | H9 | 120.9° | 119.9° |
| N3 | C8 | C9 | H11 | 120.9° | 120.0° |
| N3 | C8 | C9 | O4 | 170.6° | 0.1° |
| N3 | C8 | C9 | O3 | 9.0° | 180.0° |
| N3 | C8 | H9 | H11 | 117.2° | 120.0° |
| C8 | C9 | O4 | O3 | 179.6° | 179.9° |
| C8 | C9 | O3 | H7 | 179.6° | 180.0° |
| C9 | C8 | H9 | H11 | 117.1° | 120.0° |
| C9 | C8 | N3 | H10 | 1.7° | 0.1° |
| O4 | C9 | O3 | H7 | 0.0° | 0.0° |
| O4 | C9 | C8 | H9 | 49.7° | 120.0° |
| O4 | C9 | C8 | H11 | 68.4° | 119.9° |
| O3 | C9 | C8 | H9 | 129.9° | 60.1° |
| O3 | C9 | C8 | H11 | 111.9° | 60.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | H5 | H6 | 119.9° | 119.9° |
| H9 | C8 | N3 | H10 | 122.6° | 120.1° |
| H10 | N3 | C8 | H11 | 119.3° | 119.9° |
