MKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C4 | sing | 1.76Å | 1.70Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.41Å | Aromatic |
| S2 | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.45Å | |
| N2 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C11 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S1 | C3 | 91.4° | 91.1° |
| S1 | C4 | C1 | 111.5° | 109.8° |
| S1 | C4 | H2 | 124.2° | 125.1° |
| S1 | C3 | C2 | 111.0° | 109.4° |
| S1 | C3 | C5 | 120.9° | 125.3° |
| C4 | C1 | C2 | 113.1° | 115.1° |
| C1 | C4 | H2 | 124.3° | 125.1° |
| C4 | C1 | H7 | 123.4° | 122.5° |
| C1 | C2 | C3 | 110.4° | 114.6° |
| C2 | C1 | H7 | 123.5° | 122.5° |
| C1 | C2 | H9 | 124.8° | 122.7° |
| C2 | C3 | C5 | 128.0° | 125.3° |
| C3 | C2 | H9 | 124.8° | 122.7° |
| C3 | C5 | C6 | 130.0° | 125.3° |
| C3 | C5 | S2 | 118.9° | 125.3° |
| C6 | C5 | S2 | 111.1° | 109.5° |
| C5 | C6 | C7 | 113.5° | 114.6° |
| C5 | C6 | H4 | 123.3° | 122.7° |
| C5 | S2 | C8 | 92.0° | 91.1° |
| C6 | C7 | C8 | 112.4° | 114.9° |
| C7 | C6 | H4 | 123.3° | 122.7° |
| C6 | C7 | H5 | 123.8° | 122.5° |
| S2 | C8 | C7 | 110.4° | 109.9° |
| S2 | C8 | C9 | 117.6° | 125.1° |
| C7 | C8 | C9 | 131.9° | 125.0° |
| C8 | C7 | H5 | 123.8° | 122.6° |
| C8 | C9 | N2 | 124.9° | 126.1° |
| C8 | C9 | C10 | 128.7° | 126.0° |
| C9 | N2 | N1 | 111.1° | 108.1° |
| N2 | C9 | C10 | 106.3° | 107.9° |
| N2 | N1 | C11 | 106.5° | 108.2° |
| N2 | N1 | H1 | 126.8° | 125.9° |
| C9 | C10 | C11 | 105.6° | 107.8° |
| C9 | C10 | H6 | 127.2° | 126.1° |
| N1 | C11 | C10 | 110.5° | 108.0° |
| C11 | N1 | H1 | 126.7° | 125.9° |
| N1 | C11 | H12 | 124.8° | 126.0° |
| C11 | C10 | H6 | 127.2° | 126.1° |
| C10 | C11 | H12 | 124.7° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C4 | C1 | H2 | 180.0° | 179.7° |
| S1 | C4 | C1 | C2 | 3.7° | 0.3° |
| C4 | S1 | C3 | C2 | 15.2° | 0.3° |
| C4 | S1 | C3 | C5 | 163.6° | 179.9° |
| S1 | C4 | C1 | H7 | 176.3° | 179.8° |
| C3 | S1 | C4 | C1 | 10.7° | 0.3° |
| S1 | C3 | C2 | C1 | 15.6° | 0.2° |
| S1 | C3 | C2 | C5 | 178.7° | 179.8° |
| S1 | C3 | C5 | C6 | 4.5° | 0.2° |
| S1 | C3 | C5 | S2 | 178.2° | 179.4° |
| C3 | S1 | C4 | H2 | 169.4° | 180.0° |
| S1 | C3 | C2 | H9 | 164.5° | 179.8° |
| C4 | C1 | C2 | H7 | 180.0° | 179.9° |
| C4 | C1 | C2 | C3 | 7.8° | 0.0° |
| C4 | C1 | C2 | H9 | 172.2° | 180.0° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | C5 | 163.2° | 180.0° |
| C2 | C1 | C4 | H2 | 176.3° | 179.9° |
| C2 | C3 | C5 | C6 | 174.2° | 180.0° |
| C2 | C3 | C5 | S2 | 3.2° | 0.4° |
| C3 | C2 | C1 | H7 | 172.2° | 179.9° |
| C3 | C5 | C6 | S2 | 177.5° | 179.7° |
| C3 | C5 | C6 | C7 | 177.2° | 179.7° |
| C3 | C5 | S2 | C8 | 178.4° | 179.7° |
| C3 | C5 | C6 | H4 | 2.9° | 0.3° |
| C5 | C3 | C2 | H9 | 16.8° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | S2 | C8 | 3.7° | 0.0° |
| C5 | C6 | C7 | C8 | 5.7° | 0.0° |
| C5 | C6 | C7 | H5 | 174.3° | 180.0° |
| S2 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | S2 | C8 | C7 | 6.9° | 0.0° |
| C5 | S2 | C8 | C9 | 170.4° | 180.0° |
| S2 | C5 | C6 | H4 | 179.6° | 179.9° |
| C6 | C7 | C8 | S2 | 8.3° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 168.4° | 180.0° |
| S2 | C8 | C7 | C9 | 176.7° | 179.9° |
| S2 | C8 | C9 | N2 | 158.6° | 179.6° |
| S2 | C8 | C9 | C10 | 18.2° | 0.1° |
| S2 | C8 | C7 | H5 | 171.7° | 180.0° |
| C7 | C8 | C9 | N2 | 18.0° | 0.5° |
| C7 | C8 | C9 | C10 | 165.2° | 180.0° |
| C8 | C7 | C6 | H4 | 174.3° | 179.9° |
| C8 | C9 | N2 | C10 | 177.4° | 179.6° |
| C8 | C9 | N2 | N1 | 178.8° | 179.8° |
| C8 | C9 | C10 | C11 | 178.6° | 180.0° |
| C9 | C8 | C7 | H5 | 11.6° | 0.1° |
| C8 | C9 | C10 | H6 | 1.4° | 0.5° |
| C9 | N2 | N1 | C11 | 0.9° | 0.1° |
| N2 | C9 | C10 | C11 | 1.4° | 0.4° |
| C9 | N2 | N1 | H1 | 179.1° | 179.7° |
| N2 | C9 | C10 | H6 | 178.7° | 179.9° |
| N1 | N2 | C9 | C10 | 1.4° | 0.2° |
| N2 | N1 | C11 | H1 | 180.0° | 179.6° |
| N2 | N1 | C11 | C10 | 0.0° | 0.3° |
| N2 | N1 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | N1 | 0.9° | 0.4° |
| C9 | C10 | C11 | H6 | 180.0° | 179.5° |
| C9 | C10 | C11 | H12 | 179.1° | 179.6° |
| N1 | C11 | C10 | H12 | 180.0° | 180.0° |
| N1 | C11 | C10 | H6 | 179.2° | 180.0° |
| C10 | C11 | N1 | H1 | 180.0° | 179.9° |
| H1 | N1 | C11 | H12 | 0.0° | 0.1° |
| H2 | C4 | C1 | H7 | 3.7° | 0.1° |
| H4 | C6 | C7 | H5 | 5.7° | 0.0° |
| H6 | C10 | C11 | H12 | 0.8° | 0.1° |
| H7 | C1 | C2 | H9 | 7.8° | 0.0° |
