A1BC3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O1 | sing | 1.43Å | 1.36Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.37Å | 1.36Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.46Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | C11 | sing | 1.42Å | 1.47Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.32Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C4 | 113.4° | 109.5° |
| O1 | C5 | H6 | 108.5° | 109.5° |
| O1 | C5 | H5 | 108.5° | 109.5° |
| C5 | O1 | H7 | 109.5° | 114.0° |
| C5 | C4 | C3 | 121.8° | 121.0° |
| C5 | C4 | C6 | 115.9° | 120.9° |
| C4 | C5 | H6 | 108.5° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| C3 | C4 | C6 | 122.3° | 118.1° |
| C4 | C3 | C2 | 119.2° | 120.0° |
| C4 | C3 | H4 | 120.4° | 120.0° |
| C4 | C6 | C7 | 129.2° | 121.4° |
| C4 | C6 | C11 | 115.3° | 119.0° |
| C3 | C2 | C1 | 119.3° | 119.2° |
| C3 | C2 | N1 | 120.4° | 121.8° |
| C2 | C3 | H4 | 120.4° | 120.0° |
| C6 | C7 | C8 | 126.2° | 119.6° |
| C7 | C6 | C11 | 115.5° | 119.6° |
| C6 | C7 | H8 | 116.9° | 120.2° |
| C7 | C8 | C9 | 117.4° | 120.9° |
| C8 | C7 | H8 | 116.9° | 120.2° |
| C7 | C8 | H9 | 121.3° | 119.5° |
| C6 | C11 | N1 | 119.9° | 119.9° |
| C6 | C11 | C10 | 115.6° | 119.1° |
| C8 | C9 | C10 | 119.9° | 121.1° |
| C8 | C9 | H10 | 120.0° | 119.5° |
| C9 | C8 | H9 | 121.3° | 119.6° |
| C1 | C2 | N1 | 120.3° | 119.1° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | N1 | C11 | 122.9° | 121.3° |
| N1 | C11 | C10 | 124.5° | 121.1° |
| C11 | C10 | C9 | 125.3° | 119.7° |
| C11 | C10 | H11 | 117.3° | 120.1° |
| C10 | C9 | H10 | 120.0° | 119.4° |
| C9 | C10 | H11 | 117.3° | 120.1° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H6 | C5 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C4 | H6 | 120.6° | 120.0° |
| O1 | C5 | C4 | H5 | 120.6° | 120.0° |
| O1 | C5 | C4 | C3 | 29.0° | 0.0° |
| O1 | C5 | C4 | C6 | 151.1° | 179.9° |
| O1 | C5 | H6 | H5 | 118.2° | 120.0° |
| C5 | C4 | C3 | C6 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C5 | C4 | C6 | C7 | 0.7° | 0.3° |
| C5 | C4 | C6 | C11 | 179.3° | 179.6° |
| C5 | C4 | C3 | H4 | 0.2° | 0.2° |
| C4 | C5 | H6 | H5 | 118.2° | 120.0° |
| C4 | C5 | O1 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C3 | C4 | C6 | C7 | 179.1° | 179.7° |
| C3 | C4 | C6 | C11 | 0.5° | 0.5° |
| C4 | C3 | C2 | C1 | 179.8° | 179.8° |
| C4 | C3 | C2 | N1 | 0.3° | 0.2° |
| C3 | C4 | C5 | H6 | 91.5° | 120.0° |
| C3 | C4 | C5 | H5 | 149.6° | 120.0° |
| C6 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C6 | C7 | C11 | 178.6° | 179.2° |
| C4 | C6 | C7 | C8 | 179.4° | 179.2° |
| C4 | C6 | C11 | N1 | 1.5° | 0.7° |
| C4 | C6 | C11 | C10 | 179.6° | 180.0° |
| C6 | C4 | C3 | H4 | 179.6° | 179.7° |
| C6 | C4 | C5 | H6 | 88.3° | 60.0° |
| C6 | C4 | C5 | H5 | 30.5° | 60.0° |
| C4 | C6 | C7 | H8 | 0.6° | 0.8° |
| C3 | C2 | C1 | N1 | 179.5° | 180.0° |
| C3 | C2 | N1 | C11 | 0.7° | 0.1° |
| C3 | C2 | C1 | H2 | 179.5° | 90.0° |
| C3 | C2 | C1 | H3 | 60.5° | 150.0° |
| C3 | C2 | C1 | H1 | 59.5° | 30.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C11 | N1 | 179.6° | 180.0° |
| C7 | C6 | C11 | C10 | 1.6° | 0.7° |
| C6 | C7 | C8 | H9 | 179.9° | 180.0° |
| C8 | C7 | C6 | C11 | 0.8° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.8° |
| C7 | C8 | C9 | H10 | 179.8° | 179.2° |
| C6 | C11 | N1 | C2 | 1.7° | 0.5° |
| C6 | C11 | N1 | C10 | 177.8° | 179.2° |
| C6 | C11 | C10 | C9 | 1.7° | 1.5° |
| C6 | C11 | C10 | H11 | 178.2° | 178.5° |
| C11 | C6 | C7 | H8 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 1.6° |
| C8 | C9 | C10 | H10 | 180.0° | 178.4° |
| C8 | C9 | C10 | H11 | 179.2° | 178.4° |
| C9 | C8 | C7 | H8 | 179.8° | 180.0° |
| C1 | C2 | N1 | C11 | 178.7° | 180.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | N1 | C11 | C10 | 179.5° | 179.8° |
| N1 | C2 | C3 | H4 | 179.7° | 180.0° |
| N1 | C2 | C1 | H2 | 0.0° | 90.0° |
| N1 | C2 | C1 | H3 | 120.0° | 30.0° |
| N1 | C2 | C1 | H1 | 120.0° | 150.1° |
| N1 | C11 | C10 | C9 | 179.7° | 179.2° |
| N1 | C11 | C10 | H11 | 0.3° | 0.8° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 179.2° | 180.0° |
| C10 | C9 | C8 | H9 | 179.8° | 179.2° |
| H10 | C9 | C10 | H11 | 0.8° | 0.0° |
| H10 | C9 | C8 | H9 | 0.2° | 0.8° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H6 | C5 | O1 | H7 | 59.5° | 60.0° |
| H5 | C5 | O1 | H7 | 59.4° | 60.0° |
| H8 | C7 | C8 | H9 | 0.1° | 0.0° |
