A1C9Q
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 | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.38Å | 1.34Å | |
| C4 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.50Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C10 | sing | 1.47Å | 1.46Å | |
| N3 | C11 | sing | 1.46Å | 1.46Å | |
| C4 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C1 | C2 | N1 | 110.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C3 | C2 | N1 | 108.4° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | N1 | C4 | 122.2° | 120.0° |
| N1 | C2 | H4 | 109.3° | 109.4° |
| C2 | N1 | H8 | 106.2° | 119.9° |
| N1 | C4 | N2 | 116.7° | 119.9° |
| N1 | C4 | C8 | 120.7° | 119.8° |
| C4 | N1 | H8 | 106.2° | 120.1° |
| C4 | N2 | C5 | 117.4° | 121.8° |
| N2 | C4 | C8 | 122.6° | 120.4° |
| N2 | C5 | C6 | 123.9° | 121.3° |
| N2 | C5 | H9 | 118.1° | 119.4° |
| C5 | C6 | C7 | 119.0° | 119.5° |
| C6 | C5 | H9 | 118.1° | 119.3° |
| C5 | C6 | H10 | 120.5° | 120.2° |
| C6 | C7 | C8 | 119.1° | 118.4° |
| C7 | C6 | H10 | 120.5° | 120.3° |
| C6 | C7 | H11 | 120.4° | 120.8° |
| C7 | C8 | C9 | 120.4° | 120.6° |
| C7 | C8 | C4 | 117.7° | 118.8° |
| C8 | C7 | H11 | 120.4° | 120.9° |
| C8 | C9 | O1 | 121.2° | 120.0° |
| C8 | C9 | N3 | 117.9° | 120.0° |
| C9 | C8 | C4 | 121.8° | 120.7° |
| O1 | C9 | N3 | 120.8° | 120.1° |
| C9 | N3 | C10 | 125.3° | 120.0° |
| C9 | N3 | C11 | 119.0° | 120.0° |
| C10 | N3 | C11 | 115.6° | 120.0° |
| N3 | C10 | H12 | 109.5° | 109.4° |
| N3 | C10 | H13 | 109.5° | 109.5° |
| N3 | C10 | H14 | 109.5° | 109.4° |
| N3 | C11 | H15 | 109.5° | 109.5° |
| N3 | C11 | H16 | 109.5° | 109.5° |
| N3 | C11 | H17 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.6° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H17 | 109.4° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 121.5° | 120.0° |
| C1 | C2 | C3 | H4 | 119.8° | 120.0° |
| C1 | C2 | N1 | H4 | 119.3° | 120.0° |
| C1 | C2 | N1 | C4 | 162.6° | 85.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | N1 | H8 | 75.6° | 95.0° |
| C3 | C2 | N1 | H4 | 118.3° | 120.0° |
| C3 | C2 | N1 | C4 | 75.0° | 155.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | N1 | H8 | 46.8° | 25.0° |
| C2 | N1 | C4 | H8 | 121.8° | 180.0° |
| C2 | N1 | C4 | N2 | 8.9° | 5.0° |
| C2 | N1 | C4 | C8 | 168.6° | 175.3° |
| N1 | C2 | C1 | H1 | 59.6° | 60.0° |
| N1 | C2 | C1 | H2 | 60.4° | 60.0° |
| N1 | C2 | C1 | H3 | 179.5° | 179.9° |
| N1 | C2 | C3 | H5 | 58.5° | 60.0° |
| N1 | C2 | C3 | H6 | 178.5° | 60.0° |
| N1 | C2 | C3 | H7 | 61.5° | 180.0° |
| N1 | C4 | N2 | C8 | 177.4° | 179.7° |
| N1 | C4 | N2 | C5 | 179.5° | 179.7° |
| N1 | C4 | C8 | C7 | 179.2° | 179.7° |
| N1 | C4 | C8 | C9 | 3.3° | 0.2° |
| C4 | N1 | C2 | H4 | 43.3° | 35.0° |
| C4 | N2 | C5 | C6 | 4.5° | 0.0° |
| N2 | C4 | C8 | C7 | 1.9° | 0.0° |
| N2 | C4 | C8 | C9 | 179.4° | 179.9° |
| C4 | N2 | C5 | H9 | 175.5° | 180.0° |
| N2 | C4 | N1 | H8 | 130.7° | 175.0° |
| N2 | C5 | C6 | H9 | 180.0° | 180.0° |
| N2 | C5 | C6 | C7 | 4.6° | 0.0° |
| C5 | N2 | C4 | C8 | 3.1° | 0.0° |
| N2 | C5 | C6 | H10 | 175.5° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.1° | 0.0° |
| C5 | C6 | C7 | H11 | 176.9° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.3° | 179.9° |
| C6 | C7 | C8 | C4 | 1.9° | 0.0° |
| C7 | C6 | C5 | H9 | 175.5° | 180.0° |
| C7 | C8 | C9 | C4 | 177.4° | 179.9° |
| C7 | C8 | C9 | O1 | 81.8° | 132.9° |
| C7 | C8 | C9 | N3 | 101.1° | 47.2° |
| C8 | C7 | C6 | H10 | 176.9° | 180.0° |
| C8 | C9 | O1 | N3 | 177.0° | 180.0° |
| C8 | C9 | N3 | C10 | 5.5° | 175.0° |
| C8 | C9 | N3 | C11 | 176.5° | 5.1° |
| C9 | C8 | C7 | H11 | 0.7° | 0.1° |
| O1 | C9 | N3 | C10 | 171.6° | 5.1° |
| O1 | C9 | N3 | C11 | 6.4° | 174.9° |
| O1 | C9 | C8 | C4 | 100.9° | 47.1° |
| C9 | N3 | C10 | C11 | 178.0° | 179.9° |
| N3 | C9 | C8 | C4 | 76.2° | 132.9° |
| C9 | N3 | C10 | H12 | 180.0° | 0.0° |
| C9 | N3 | C10 | H13 | 60.0° | 119.9° |
| C9 | N3 | C10 | H14 | 60.0° | 120.0° |
| C9 | N3 | C11 | H15 | 180.0° | 84.7° |
| C9 | N3 | C11 | H16 | 60.0° | 155.3° |
| C9 | N3 | C11 | H17 | 60.0° | 35.3° |
| N3 | C10 | H12 | H13 | 120.0° | 120.0° |
| N3 | C10 | H12 | H14 | 120.0° | 119.9° |
| N3 | C10 | H13 | H14 | 120.0° | 120.0° |
| C10 | N3 | C11 | H15 | 1.8° | 95.4° |
| C10 | N3 | C11 | H16 | 121.9° | 24.6° |
| C10 | N3 | C11 | H17 | 118.1° | 144.6° |
| C11 | N3 | C10 | H12 | 2.0° | 180.0° |
| C11 | N3 | C10 | H13 | 118.1° | 60.0° |
| C11 | N3 | C10 | H14 | 122.0° | 60.1° |
| N3 | C11 | H15 | H16 | 120.0° | 120.0° |
| N3 | C11 | H15 | H17 | 120.0° | 120.0° |
| N3 | C11 | H16 | H17 | 120.0° | 120.1° |
| C4 | C8 | C7 | H11 | 178.1° | 180.0° |
| C8 | C4 | N1 | H8 | 46.8° | 4.7° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | C2 | H4 | 60.2° | 60.0° |
| H2 | C1 | C2 | H4 | 179.8° | 180.0° |
| H3 | C1 | C2 | H4 | 59.8° | 60.0° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H15 | C11 | H16 | H17 | 119.9° | 119.9° |
| H4 | C2 | C3 | H5 | 60.2° | 180.0° |
| H4 | C2 | C3 | H6 | 59.8° | 60.0° |
| H4 | C2 | C3 | H7 | 179.8° | 60.1° |
| H4 | C2 | N1 | H8 | 165.1° | 145.0° |
| H5 | C3 | H6 | H7 | 119.9° | 120.0° |
| H9 | C5 | C6 | H10 | 4.5° | 0.0° |
| H10 | C6 | C7 | H11 | 3.1° | 0.0° |
