A1CDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C3 | N4 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C2 | sing | 1.55Å | 1.53Å | |
| C6 | C5 | sing | 1.55Å | 1.51Å | |
| C6 | O7 | sing | 1.43Å | 1.44Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C8 | O7 | sing | 1.36Å | 1.38Å | |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | C5 | sing | 1.49Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 1.01Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C10 | C9 | C8 | 119.3° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C11 | H11 | 120.0° | 119.9° |
| C9 | C8 | O7 | 130.1° | 120.1° |
| C9 | C8 | C13 | 120.4° | 119.9° |
| C8 | C9 | H9 | 120.4° | 120.0° |
| C2 | C3 | N4 | 103.0° | 107.1° |
| C3 | C2 | C6 | 102.9° | 105.1° |
| C3 | C2 | O1 | 106.2° | 110.3° |
| C3 | C2 | H2 | 111.6° | 110.4° |
| C2 | C3 | H3A | 111.0° | 109.9° |
| C2 | C3 | H3B | 111.1° | 109.9° |
| C3 | N4 | C5 | 108.3° | 105.8° |
| N4 | C3 | H3A | 111.1° | 109.8° |
| N4 | C3 | H3B | 111.0° | 110.0° |
| C3 | N4 | H4 | 109.7° | 111.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C2 | C6 | C5 | 103.5° | 103.0° |
| C2 | C6 | O7 | 107.1° | 110.7° |
| C6 | C2 | O1 | 111.5° | 110.3° |
| C2 | C6 | H6 | 111.9° | 110.7° |
| C6 | C2 | H2 | 111.3° | 110.3° |
| C5 | C6 | O7 | 108.6° | 110.7° |
| C6 | C5 | N4 | 105.4° | 103.3° |
| C6 | C5 | H5B | 110.5° | 110.7° |
| C6 | C5 | H5A | 110.5° | 110.7° |
| C5 | C6 | H6 | 112.0° | 110.7° |
| C6 | O7 | C8 | 120.3° | 117.0° |
| O7 | C6 | H6 | 113.2° | 110.7° |
| O1 | C2 | H2 | 112.8° | 110.3° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O7 | C8 | C13 | 109.5° | 120.1° |
| C8 | C13 | C12 | 119.6° | 120.0° |
| C8 | C13 | H13 | 120.2° | 120.0° |
| N4 | C5 | H5B | 110.5° | 110.7° |
| N4 | C5 | H5A | 110.5° | 110.7° |
| C5 | N4 | H4 | 109.8° | 111.3° |
| C12 | C13 | H13 | 120.2° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| H5B | C5 | H5A | 109.5° | 110.6° |
| H3A | C3 | H3B | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C9 | C8 | O7 | 179.5° | 180.0° |
| C10 | C9 | C8 | C13 | 0.1° | 0.3° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.2° | 0.4° |
| C10 | C11 | C12 | H12 | 179.8° | 179.8° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C9 | C8 | O7 | C6 | 3.1° | 174.1° |
| C9 | C8 | O7 | C13 | 179.6° | 179.6° |
| C9 | C8 | C13 | C12 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C8 | C13 | H13 | 180.0° | 179.7° |
| C2 | C3 | N4 | H3A | 118.9° | 119.3° |
| C2 | C3 | N4 | H3B | 119.0° | 119.4° |
| C3 | C2 | C6 | O1 | 113.5° | 118.9° |
| C3 | C2 | C6 | H2 | 119.6° | 119.0° |
| C3 | C2 | C6 | C5 | 39.8° | 22.0° |
| C3 | C2 | C6 | O7 | 154.3° | 140.3° |
| C3 | C2 | O1 | H2 | 122.5° | 122.2° |
| C2 | C3 | N4 | C5 | 24.1° | 25.1° |
| C3 | C2 | C6 | H6 | 81.0° | 96.4° |
| C2 | C3 | H3A | H3B | 123.0° | 121.2° |
| C2 | C3 | N4 | H4 | 95.7° | 145.9° |
| C3 | C2 | O1 | H1 | 180.0° | 64.3° |
| N4 | C3 | C2 | C6 | 39.1° | 1.1° |
| C3 | N4 | C5 | C6 | 0.6° | 39.0° |
| N4 | C3 | C2 | O1 | 78.3° | 120.0° |
| C3 | N4 | C5 | H4 | 119.8° | 120.6° |
| C3 | N4 | C5 | H5B | 119.9° | 157.5° |
| C3 | N4 | C5 | H5A | 118.8° | 79.5° |
| N4 | C3 | C2 | H2 | 158.4° | 117.9° |
| N4 | C3 | H3A | H3B | 123.0° | 121.3° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 179.7° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C2 | C6 | C5 | O7 | 113.5° | 118.4° |
| C2 | C6 | C5 | H6 | 120.7° | 118.4° |
| C2 | C6 | O7 | H6 | 123.8° | 123.2° |
| C6 | C2 | O1 | H2 | 126.1° | 122.1° |
| C2 | C6 | O7 | C8 | 143.6° | 156.2° |
| C2 | C6 | C5 | N4 | 24.7° | 37.3° |
| C2 | C6 | C5 | H5B | 144.1° | 155.8° |
| C2 | C6 | C5 | H5A | 94.6° | 81.2° |
| C6 | C2 | C3 | H3A | 158.0° | 118.1° |
| C6 | C2 | C3 | H3B | 79.9° | 120.6° |
| C6 | C2 | O1 | H1 | 68.6° | 180.0° |
| C5 | C6 | O7 | H6 | 125.1° | 123.2° |
| C5 | C6 | C2 | O1 | 73.7° | 96.9° |
| C5 | C6 | O7 | C8 | 105.3° | 90.2° |
| C6 | C5 | N4 | H5B | 119.4° | 118.5° |
| C6 | C5 | N4 | H5A | 119.3° | 118.5° |
| C6 | C5 | H5B | H5A | 121.9° | 123.0° |
| C5 | C6 | C2 | H2 | 159.3° | 141.0° |
| C6 | C5 | N4 | H4 | 120.3° | 159.6° |
| O7 | C6 | C2 | O1 | 40.9° | 21.4° |
| C6 | O7 | C8 | C13 | 176.4° | 5.6° |
| O7 | C6 | C5 | N4 | 138.2° | 155.7° |
| O7 | C6 | C5 | H5B | 102.4° | 85.8° |
| O7 | C6 | C5 | H5A | 18.9° | 37.2° |
| O7 | C6 | C2 | H2 | 86.1° | 100.7° |
| O1 | C2 | C6 | H6 | 165.5° | 144.7° |
| O1 | C2 | C3 | H3A | 40.7° | 0.8° |
| O1 | C2 | C3 | H3B | 162.8° | 120.5° |
| O7 | C8 | C13 | C12 | 179.6° | 179.9° |
| C8 | O7 | C6 | H6 | 19.8° | 33.0° |
| O7 | C8 | C13 | H13 | 0.4° | 0.1° |
| O7 | C8 | C9 | H9 | 0.5° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | H12 | 180.0° | 179.9° |
| C13 | C8 | C9 | H9 | 179.9° | 179.7° |
| N4 | C5 | H5B | H5A | 121.9° | 123.0° |
| N4 | C5 | C6 | H6 | 96.0° | 81.1° |
| C5 | N4 | C3 | H3A | 143.1° | 94.2° |
| C5 | N4 | C3 | H3B | 94.9° | 144.5° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| H5B | C5 | C6 | H6 | 23.4° | 37.4° |
| H5B | C5 | N4 | H4 | 120.3° | 81.9° |
| H5A | C5 | C6 | H6 | 144.7° | 160.4° |
| H5A | C5 | N4 | H4 | 1.0° | 41.1° |
| H6 | C6 | C2 | H2 | 38.5° | 22.6° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| H10 | C10 | C9 | H9 | 0.2° | 0.0° |
| H13 | C13 | C12 | H12 | 0.0° | 0.1° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| H2 | C2 | C3 | H3A | 82.6° | 122.9° |
| H2 | C2 | C3 | H3B | 39.5° | 1.6° |
| H2 | C2 | O1 | H1 | 57.5° | 57.9° |
| H3A | C3 | N4 | H4 | 23.2° | 26.6° |
| H3B | C3 | N4 | H4 | 145.3° | 94.7° |
