A1BQ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C5 | sing | 1.40Å | 1.43Å | |
| C6 | N | sing | 1.40Å | 1.38Å | |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | N1 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C10 | O | sing | 1.43Å | 1.45Å | |
| O | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C9 | sing | 1.53Å | 1.57Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.2° | 119.9° |
| C | C1 | C14 | 120.7° | 119.9° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 122.2° | 120.1° |
| C2 | C1 | C14 | 118.1° | 120.1° |
| C1 | C2 | H3 | 119.0° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | C5 | 118.0° | 119.9° |
| C3 | C2 | H3 | 118.9° | 119.9° |
| C4 | C3 | C5 | 121.9° | 120.0° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | C5 | N | 119.3° | 120.1° |
| C3 | C5 | C12 | 121.3° | 119.8° |
| C5 | N | C6 | 130.1° | 120.0° |
| N | C5 | C12 | 119.3° | 120.1° |
| C5 | N | H7 | 115.0° | 120.0° |
| N | C6 | C7 | 125.5° | 126.0° |
| N | C6 | N2 | 120.3° | 126.0° |
| C6 | N | H7 | 115.0° | 120.1° |
| C6 | C7 | C8 | 103.6° | 107.9° |
| C7 | C6 | N2 | 112.5° | 108.0° |
| C6 | C7 | H8 | 128.2° | 126.1° |
| C7 | C8 | N1 | 107.3° | 107.9° |
| C8 | C7 | H8 | 128.2° | 126.1° |
| C7 | C8 | H9 | 126.4° | 126.1° |
| C8 | N1 | C9 | 127.9° | 126.0° |
| C8 | N1 | N2 | 112.2° | 108.1° |
| N1 | C8 | H9 | 126.3° | 126.1° |
| N1 | C9 | C10 | 117.8° | 114.6° |
| N1 | C9 | C11 | 116.8° | 114.6° |
| C9 | N1 | N2 | 119.9° | 126.0° |
| N1 | C9 | H10 | 113.2° | 113.6° |
| C9 | C10 | O | 92.0° | 88.5° |
| C10 | C9 | C11 | 82.3° | 81.3° |
| C9 | C10 | H12 | 113.7° | 113.4° |
| C9 | C10 | H11 | 113.7° | 113.4° |
| C10 | C9 | H10 | 111.6° | 114.5° |
| C10 | O | C11 | 90.9° | 88.3° |
| O | C10 | H12 | 113.7° | 113.4° |
| O | C10 | H11 | 113.6° | 113.4° |
| O | C11 | C9 | 92.0° | 88.5° |
| O | C11 | H14 | 113.7° | 113.4° |
| O | C11 | H13 | 113.7° | 113.4° |
| C9 | C11 | H14 | 113.7° | 113.4° |
| C9 | C11 | H13 | 113.6° | 113.4° |
| C11 | C9 | H10 | 111.6° | 114.6° |
| N1 | N2 | C6 | 104.4° | 108.2° |
| C5 | C12 | C13 | 122.3° | 120.0° |
| C5 | C12 | C14 | 118.2° | 120.0° |
| C13 | C12 | C14 | 119.3° | 120.0° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C12 | C14 | C1 | 122.2° | 120.1° |
| C12 | C14 | H18 | 118.9° | 120.0° |
| C1 | C14 | H18 | 118.9° | 119.9° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H12 | C10 | H11 | 109.4° | 112.7° |
| H16 | C13 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| H15 | C13 | H17 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.4° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C14 | 179.1° | 179.2° |
| C | C1 | C2 | C3 | 178.7° | 180.0° |
| C | C1 | C14 | C12 | 178.9° | 179.7° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C | C1 | C14 | H18 | 1.1° | 0.2° |
| C | C1 | C2 | H3 | 1.3° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 176.6° | 179.5° |
| C1 | C2 | C3 | C5 | 1.3° | 0.5° |
| C2 | C1 | C14 | C12 | 0.2° | 0.5° |
| C2 | C1 | C | H1 | 90.5° | 90.0° |
| C2 | C1 | C | H2 | 149.5° | 150.0° |
| C2 | C1 | C | H | 29.5° | 30.0° |
| C2 | C1 | C14 | H18 | 179.8° | 179.4° |
| C2 | C3 | C4 | C5 | 177.9° | 180.0° |
| C2 | C3 | C5 | N | 176.9° | 179.7° |
| C2 | C3 | C5 | C12 | 2.1° | 0.1° |
| C3 | C2 | C1 | C14 | 0.4° | 0.8° |
| C2 | C3 | C4 | H4 | 89.0° | 95.3° |
| C2 | C3 | C4 | H5 | 151.0° | 144.7° |
| C2 | C3 | C4 | H6 | 31.0° | 24.7° |
| C4 | C3 | C5 | N | 5.1° | 0.3° |
| C4 | C3 | C5 | C12 | 175.9° | 179.9° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | H6 | 120.0° | 120.0° |
| C3 | C4 | H5 | H6 | 120.0° | 119.9° |
| C4 | C3 | C2 | H3 | 3.4° | 0.5° |
| C3 | C5 | N | C12 | 179.0° | 179.6° |
| C3 | C5 | N | C6 | 114.7° | 106.1° |
| C3 | C5 | C12 | C13 | 173.0° | 179.7° |
| C3 | C5 | C12 | C14 | 1.9° | 0.4° |
| C5 | C3 | C4 | H4 | 88.9° | 84.7° |
| C5 | C3 | C4 | H5 | 31.1° | 35.3° |
| C5 | C3 | C4 | H6 | 151.0° | 155.3° |
| C3 | C5 | N | H7 | 65.3° | 73.9° |
| C5 | C3 | C2 | H3 | 178.7° | 179.5° |
| C5 | N | C6 | H7 | 180.0° | 179.9° |
| C5 | N | C6 | C7 | 0.3° | 6.0° |
| C5 | N | C6 | N2 | 164.7° | 173.9° |
| N | C5 | C12 | C13 | 8.0° | 0.0° |
| N | C5 | C12 | C14 | 177.1° | 180.0° |
| N | C6 | C7 | N2 | 165.5° | 179.9° |
| N | C6 | C7 | C8 | 165.9° | 180.0° |
| N | C6 | N2 | N1 | 166.5° | 180.0° |
| C6 | N | C5 | C12 | 64.3° | 74.2° |
| N | C6 | C7 | H8 | 14.1° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | N1 | 0.5° | 0.0° |
| C7 | C6 | N2 | N1 | 0.2° | 0.0° |
| C6 | C7 | C8 | H9 | 179.5° | 180.0° |
| C7 | C6 | N | H7 | 179.7° | 174.0° |
| C7 | C8 | N1 | H9 | 180.0° | 180.0° |
| C7 | C8 | N1 | C9 | 177.3° | 179.7° |
| C7 | C8 | N1 | N2 | 0.4° | 0.0° |
| C8 | C7 | C6 | N2 | 0.4° | 0.0° |
| C8 | N1 | C9 | N2 | 177.6° | 179.6° |
| C8 | N1 | C9 | C10 | 148.1° | 6.2° |
| C8 | N1 | C9 | C11 | 116.3° | 85.3° |
| C8 | N1 | N2 | C6 | 0.1° | 0.1° |
| N1 | C8 | C7 | H8 | 179.5° | 180.0° |
| C8 | N1 | C9 | H10 | 15.4° | 140.4° |
| N1 | C9 | C10 | C11 | 116.3° | 113.1° |
| N1 | C9 | C10 | H10 | 133.4° | 133.8° |
| N1 | C9 | C10 | O | 104.1° | 139.5° |
| N1 | C9 | C11 | O | 105.1° | 139.6° |
| N1 | C9 | C11 | H10 | 132.4° | 133.8° |
| C9 | N1 | N2 | C6 | 177.8° | 179.7° |
| C9 | N1 | C8 | H9 | 2.7° | 0.3° |
| N1 | C9 | C10 | H12 | 12.9° | 105.5° |
| N1 | C9 | C10 | H11 | 138.9° | 24.7° |
| N1 | C9 | C11 | H14 | 11.9° | 24.7° |
| N1 | C9 | C11 | H13 | 138.0° | 105.6° |
| C9 | C10 | O | H12 | 117.0° | 115.0° |
| C9 | C10 | O | H11 | 117.0° | 114.9° |
| C10 | C9 | C11 | O | 12.2° | 26.4° |
| C10 | C9 | C11 | H10 | 110.3° | 113.1° |
| C10 | C9 | N1 | N2 | 34.3° | 173.5° |
| C9 | C10 | H12 | H11 | 128.3° | 130.5° |
| C10 | C9 | C11 | H14 | 129.2° | 88.4° |
| C10 | C9 | C11 | H13 | 104.7° | 141.3° |
| O | C10 | H12 | H11 | 128.2° | 130.5° |
| C10 | O | C11 | H14 | 130.1° | 86.8° |
| C10 | O | C11 | H13 | 103.8° | 143.0° |
| O | C10 | C9 | H10 | 122.5° | 86.7° |
| O | C11 | C9 | H14 | 117.0° | 114.9° |
| O | C11 | C9 | H13 | 117.0° | 114.9° |
| C11 | O | C10 | H12 | 130.1° | 143.1° |
| C11 | O | C10 | H11 | 103.8° | 86.8° |
| O | C11 | H14 | H13 | 128.3° | 130.5° |
| O | C11 | C9 | H10 | 122.5° | 86.6° |
| C11 | C9 | N1 | N2 | 61.3° | 95.1° |
| C11 | C9 | C10 | H12 | 129.2° | 141.4° |
| C11 | C9 | C10 | H11 | 104.7° | 88.4° |
| C9 | C11 | H14 | H13 | 128.2° | 130.6° |
| N2 | N1 | C8 | H9 | 179.6° | 179.9° |
| N2 | N1 | C9 | H10 | 167.0° | 39.2° |
| N2 | C6 | C7 | H8 | 179.6° | 179.9° |
| N2 | C6 | N | H7 | 15.3° | 6.1° |
| C5 | C12 | C13 | C14 | 174.8° | 180.0° |
| C5 | C12 | C14 | C1 | 0.9° | 0.1° |
| C5 | C12 | C13 | H16 | 87.2° | 84.8° |
| C5 | C12 | C13 | H15 | 152.8° | 155.2° |
| C5 | C12 | C13 | H17 | 32.8° | 35.2° |
| C12 | C5 | N | H7 | 115.7° | 105.7° |
| C5 | C12 | C14 | H18 | 179.1° | 180.0° |
| C13 | C12 | C14 | C1 | 174.1° | 180.0° |
| C12 | C13 | H16 | H15 | 120.0° | 120.0° |
| C12 | C13 | H16 | H17 | 120.0° | 120.0° |
| C12 | C13 | H15 | H17 | 120.0° | 120.0° |
| C13 | C12 | C14 | H18 | 5.9° | 0.0° |
| C12 | C14 | C1 | H18 | 180.0° | 179.9° |
| C14 | C12 | C13 | H16 | 87.6° | 95.2° |
| C14 | C12 | C13 | H15 | 32.4° | 24.8° |
| C14 | C12 | C13 | H17 | 152.4° | 144.8° |
| C14 | C1 | C | H1 | 90.5° | 90.9° |
| C14 | C1 | C | H2 | 29.6° | 29.2° |
| C14 | C1 | C | H | 149.6° | 149.2° |
| C14 | C1 | C2 | H3 | 179.6° | 179.2° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H8 | C7 | C8 | H9 | 0.5° | 0.0° |
| H12 | C10 | C9 | H10 | 120.5° | 28.3° |
| H11 | C10 | C9 | H10 | 5.5° | 158.5° |
| H16 | C13 | H15 | H17 | 120.0° | 119.9° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H14 | C11 | C9 | H10 | 120.5° | 158.5° |
| H13 | C11 | C9 | H10 | 5.6° | 28.3° |
