52C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | N8 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | N11 | sing | 1.36Å | 1.34Å | Aromatic |
| N8 | N9 | sing | 1.28Å | 1.36Å | Aromatic |
| N9 | N10 | doub | 1.29Å | 1.29Å | Aromatic |
| N10 | N11 | sing | 1.41Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.6° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.3° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C2 | H2 | 120.0° | 119.8° |
| C1 | C6 | C5 | 120.1° | 119.9° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C2 | C3 | H3 | 120.3° | 119.9° |
| C3 | C4 | C5 | 121.8° | 119.8° |
| C3 | C4 | CL1 | 117.6° | 120.1° |
| C4 | C3 | H3 | 120.3° | 119.9° |
| C5 | C4 | CL1 | 120.6° | 120.1° |
| C4 | C5 | C6 | 118.1° | 119.7° |
| C4 | C5 | C7 | 122.6° | 120.2° |
| C6 | C5 | C7 | 119.2° | 120.2° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C5 | C7 | N8 | 127.0° | 126.5° |
| C5 | C7 | N11 | 125.1° | 126.5° |
| N8 | C7 | N11 | 107.9° | 107.1° |
| C7 | N8 | N9 | 106.2° | 110.5° |
| C7 | N11 | N10 | 108.9° | 105.1° |
| C7 | N11 | H11 | 125.6° | 127.4° |
| N8 | N9 | N10 | 110.7° | 110.3° |
| N9 | N10 | N11 | 106.3° | 106.9° |
| N10 | N11 | H11 | 125.6° | 127.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | CL1 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C3 | C4 | C5 | CL1 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C7 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.8° | 179.9° |
| C4 | C5 | C7 | N8 | 33.6° | 0.1° |
| C4 | C5 | C7 | N11 | 146.2° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| CL1 | C4 | C5 | C6 | 179.8° | 180.0° |
| CL1 | C4 | C5 | C7 | 0.1° | 0.1° |
| CL1 | C4 | C3 | H3 | 0.3° | 0.0° |
| C6 | C5 | C7 | N8 | 146.6° | 180.0° |
| C6 | C5 | C7 | N11 | 33.6° | 0.4° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C5 | C7 | N8 | N11 | 179.8° | 179.7° |
| C5 | C7 | N8 | N9 | 179.7° | 180.0° |
| C5 | C7 | N11 | N10 | 179.7° | 179.9° |
| C7 | C5 | C6 | H6 | 0.3° | 0.1° |
| C5 | C7 | N11 | H11 | 0.3° | 0.1° |
| C7 | N8 | N9 | N10 | 0.1° | 0.0° |
| N8 | C7 | N11 | N10 | 0.1° | 0.4° |
| N8 | C7 | N11 | H11 | 179.8° | 179.8° |
| N11 | C7 | N8 | N9 | 0.2° | 0.3° |
| C7 | N11 | N10 | N9 | 0.1° | 0.4° |
| C7 | N11 | N10 | H11 | 180.0° | 179.8° |
| N8 | N9 | N10 | N11 | 0.0° | 0.2° |
| N9 | N10 | N11 | H11 | 179.9° | 179.8° |
| H1 | C1 | C2 | H2 | 0.1° | 0.4° |
| H1 | C1 | C6 | H6 | 0.2° | 0.2° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
