6N6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | doub | 1.34Å | 1.32Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | S4 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | C6 | sing | 1.47Å | 1.45Å | |
| S4 | C5 | sing | 1.76Å | 1.67Å | Aromatic |
| C6 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | S10 | sing | 1.76Å | 1.71Å | Aromatic |
| N7 | N8 | sing | 1.26Å | 1.32Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.29Å | Aromatic |
| C9 | S10 | sing | 1.77Å | 1.71Å | Aromatic |
| C9 | N11 | sing | 1.39Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 111.2° | 115.1° |
| C1 | C2 | C3 | 116.2° | 114.6° |
| C2 | C1 | H1 | 124.4° | 122.4° |
| C1 | C2 | H2 | 121.9° | 122.7° |
| C1 | C5 | S4 | 111.9° | 109.8° |
| C5 | C1 | H1 | 124.4° | 122.5° |
| C1 | C5 | H5 | 124.0° | 125.1° |
| C2 | C3 | S4 | 106.8° | 109.5° |
| C2 | C3 | C6 | 130.6° | 125.2° |
| C3 | C2 | H2 | 121.9° | 122.7° |
| S4 | C3 | C6 | 122.5° | 125.3° |
| C3 | S4 | C5 | 93.9° | 91.0° |
| C3 | C6 | N7 | 126.2° | 126.1° |
| C3 | C6 | S10 | 120.8° | 126.1° |
| S4 | C5 | H5 | 124.0° | 125.1° |
| N7 | C6 | S10 | 113.0° | 107.8° |
| C6 | N7 | N8 | 112.3° | 117.6° |
| C6 | S10 | C9 | 87.2° | 88.9° |
| N7 | N8 | C9 | 115.0° | 117.7° |
| N8 | C9 | S10 | 112.6° | 107.9° |
| N8 | C9 | N11 | 124.2° | 126.1° |
| S10 | C9 | N11 | 123.2° | 126.1° |
| C9 | N11 | HN11 | 109.5° | 120.0° |
| C9 | N11 | HN1A | 109.4° | 120.0° |
| HN11 | N11 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | S4 | 0.6° | 0.0° |
| C1 | C2 | C3 | C6 | 179.2° | 180.0° |
| C2 | C1 | C5 | S4 | 0.4° | 0.0° |
| C2 | C1 | C5 | H5 | 179.6° | 180.0° |
| C5 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C5 | S4 | C3 | 0.0° | 0.0° |
| C1 | C5 | S4 | H5 | 180.0° | 179.9° |
| C5 | C1 | C2 | H2 | 179.4° | 180.0° |
| C2 | C3 | S4 | C6 | 178.8° | 179.9° |
| C2 | C3 | S4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C6 | N7 | 163.5° | 0.1° |
| C2 | C3 | C6 | S10 | 15.2° | 179.7° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| S4 | C3 | C6 | N7 | 14.9° | 180.0° |
| S4 | C3 | C6 | S10 | 166.4° | 0.3° |
| S4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | S4 | C5 | H5 | 180.0° | 180.0° |
| C6 | C3 | S4 | C5 | 179.1° | 179.9° |
| C3 | C6 | N7 | S10 | 178.8° | 179.7° |
| C3 | C6 | N7 | N8 | 179.0° | 180.0° |
| C3 | C6 | S10 | C9 | 179.0° | 180.0° |
| C6 | C3 | C2 | H2 | 0.8° | 0.1° |
| S4 | C5 | C1 | H1 | 179.6° | 179.7° |
| C6 | N7 | N8 | C9 | 0.2° | 0.0° |
| N7 | C6 | S10 | C9 | 0.2° | 0.3° |
| S10 | C6 | N7 | N8 | 0.2° | 0.3° |
| C6 | S10 | C9 | N8 | 0.0° | 0.3° |
| C6 | S10 | C9 | N11 | 179.9° | 179.9° |
| N7 | N8 | C9 | S10 | 0.1° | 0.2° |
| N7 | N8 | C9 | N11 | 179.8° | 180.0° |
| N8 | C9 | S10 | N11 | 179.9° | 179.8° |
| N8 | C9 | N11 | HN11 | 0.0° | 0.0° |
| N8 | C9 | N11 | HN1A | 120.0° | 180.0° |
| S10 | C9 | N11 | HN11 | 179.9° | 179.7° |
| S10 | C9 | N11 | HN1A | 59.9° | 0.3° |
| C9 | N11 | HN11 | HN1A | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.3° |
| H1 | C1 | C5 | H5 | 0.4° | 0.2° |
