A1CWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| O12 | C9 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N7 | sing | 1.40Å | 1.33Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | N11 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| O12 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | H14 | 119.8° | 119.9° |
| C2 | C3 | H15 | 119.9° | 120.0° |
| C2 | C1 | C6 | 119.8° | 120.2° |
| C2 | C1 | H13 | 120.1° | 119.9° |
| C1 | C2 | H14 | 119.8° | 120.0° |
| O12 | C9 | C8 | 125.9° | 126.1° |
| O12 | C9 | C10 | 127.5° | 126.0° |
| C9 | O12 | H20 | 109.5° | 114.0° |
| C3 | C4 | N7 | 119.8° | 120.1° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C4 | C3 | H15 | 119.9° | 120.1° |
| C9 | C8 | N7 | 107.6° | 107.6° |
| C8 | C9 | C10 | 106.7° | 107.9° |
| C9 | C8 | H18 | 126.2° | 126.2° |
| C8 | N7 | C4 | 124.5° | 126.1° |
| C8 | N7 | N11 | 109.1° | 107.8° |
| N7 | C8 | H18 | 126.2° | 126.2° |
| C9 | C10 | N11 | 107.9° | 108.4° |
| C9 | C10 | H19 | 126.1° | 125.8° |
| C1 | C6 | C5 | 119.7° | 120.1° |
| C1 | C6 | H17 | 120.2° | 120.0° |
| C6 | C1 | H13 | 120.1° | 119.9° |
| N7 | C4 | C5 | 120.8° | 120.1° |
| C4 | N7 | N11 | 126.2° | 126.1° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | H16 | 119.8° | 120.0° |
| N7 | N11 | C10 | 108.7° | 108.4° |
| N11 | C10 | H19 | 126.1° | 125.8° |
| C6 | C5 | H16 | 119.8° | 120.1° |
| C5 | C6 | H17 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H14 | 180.0° | 179.4° |
| C2 | C3 | C4 | H15 | 180.0° | 179.4° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C2 | C3 | C4 | N7 | 178.2° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C1 | H13 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 0.6° | 0.6° |
| C2 | C1 | C6 | H13 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H17 | 179.7° | 180.0° |
| C1 | C2 | C3 | H15 | 179.4° | 180.0° |
| O12 | C9 | C8 | C10 | 179.3° | 180.0° |
| O12 | C9 | C8 | N7 | 178.1° | 180.0° |
| O12 | C9 | C10 | N11 | 179.4° | 180.0° |
| O12 | C9 | C8 | H18 | 1.9° | 0.3° |
| O12 | C9 | C10 | H19 | 0.6° | 0.1° |
| C3 | C4 | N7 | C8 | 29.4° | 0.3° |
| C3 | C4 | N7 | C5 | 178.6° | 179.7° |
| C3 | C4 | N7 | N11 | 155.6° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H16 | 179.9° | 179.8° |
| C4 | C3 | C2 | H14 | 179.4° | 180.0° |
| C9 | C8 | N7 | H18 | 180.0° | 179.7° |
| C9 | C8 | N7 | C4 | 177.7° | 180.0° |
| C9 | C8 | N7 | N11 | 2.0° | 0.0° |
| C8 | C9 | C10 | N11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H19 | 179.9° | 179.9° |
| C8 | C9 | O12 | H20 | 180.0° | 90.0° |
| N7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C8 | N7 | C4 | N11 | 174.9° | 180.0° |
| C8 | N7 | C4 | C5 | 149.2° | 180.0° |
| C8 | N7 | N11 | C10 | 2.1° | 0.0° |
| C9 | C10 | N11 | N7 | 1.3° | 0.0° |
| C9 | C10 | N11 | H19 | 180.0° | 179.9° |
| C10 | C9 | C8 | H18 | 178.8° | 179.7° |
| C10 | C9 | O12 | H20 | 0.8° | 90.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H17 | 180.0° | 179.9° |
| C1 | C6 | C5 | H16 | 179.5° | 180.0° |
| C6 | C1 | C2 | H14 | 179.8° | 179.7° |
| C4 | N7 | N11 | C10 | 177.7° | 180.0° |
| N7 | C4 | C5 | C6 | 178.7° | 180.0° |
| N7 | C4 | C5 | H16 | 1.3° | 0.1° |
| C4 | N7 | C8 | H18 | 2.3° | 0.3° |
| N7 | C4 | C3 | H15 | 1.8° | 0.4° |
| C5 | C4 | N7 | N11 | 25.7° | 0.0° |
| C4 | C5 | C6 | H16 | 180.0° | 179.9° |
| C4 | C5 | C6 | H17 | 179.5° | 180.0° |
| C5 | C4 | C3 | H15 | 179.6° | 180.0° |
| N11 | N7 | C8 | H18 | 178.0° | 179.7° |
| N7 | N11 | C10 | H19 | 178.6° | 179.9° |
| C5 | C6 | C1 | H13 | 179.7° | 180.0° |
| H16 | C5 | C6 | H17 | 0.5° | 0.1° |
| H17 | C6 | C1 | H13 | 0.3° | 0.1° |
| H13 | C1 | C2 | H14 | 0.2° | 0.3° |
| H14 | C2 | C3 | H15 | 0.6° | 0.6° |
