80G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.49Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | S8 | sing | 1.76Å | 1.78Å | Aromatic |
| C7 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| S8 | C9 | sing | 1.76Å | 1.79Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| N13 | HN1A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 119.7° |
| C2 | C1 | C7 | 120.0° | 120.2° |
| C1 | C2 | C3 | 120.1° | 119.8° |
| C1 | C2 | H2 | 120.0° | 120.1° |
| C6 | C1 | C7 | 120.0° | 120.1° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| C1 | C7 | S8 | 116.5° | 125.3° |
| C1 | C7 | C11 | 134.6° | 125.2° |
| C3 | C2 | H2 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C2 | C3 | H3 | 120.0° | 119.9° |
| C4 | C3 | H3 | 120.0° | 119.9° |
| C3 | C4 | C12 | 120.0° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.3° |
| C12 | C4 | C5 | 120.0° | 119.8° |
| C4 | C12 | N13 | 109.5° | 109.4° |
| C4 | C12 | H12 | 109.5° | 109.5° |
| C4 | C12 | H12A | 109.5° | 109.5° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| S8 | C7 | C11 | 108.9° | 109.5° |
| C7 | S8 | C9 | 93.6° | 91.0° |
| C7 | C11 | C10 | 113.8° | 114.7° |
| C7 | C11 | H11 | 123.1° | 122.6° |
| S8 | C9 | C10 | 106.7° | 109.7° |
| S8 | C9 | H9 | 126.7° | 125.1° |
| C10 | C9 | H9 | 126.6° | 125.2° |
| C9 | C10 | C11 | 117.0° | 115.1° |
| C9 | C10 | H10 | 121.5° | 122.4° |
| C11 | C10 | H10 | 121.5° | 122.5° |
| C10 | C11 | H11 | 123.1° | 122.7° |
| N13 | C12 | H12 | 109.4° | 109.5° |
| N13 | C12 | H12A | 109.5° | 109.5° |
| C12 | N13 | HN13 | 109.5° | 111.0° |
| C12 | N13 | HN1A | 109.5° | 111.0° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| HN13 | N13 | HN1A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C2 | C1 | C7 | S8 | 34.3° | 179.7° |
| C2 | C1 | C7 | C11 | 145.7° | 0.5° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C7 | S8 | 145.7° | 0.0° |
| C6 | C1 | C7 | C11 | 34.3° | 179.7° |
| C7 | C1 | C2 | C3 | 180.0° | 179.7° |
| C7 | C1 | C2 | H2 | 0.0° | 0.3° |
| C7 | C1 | C6 | C5 | 180.0° | 179.8° |
| C7 | C1 | C6 | H6 | 0.1° | 0.1° |
| C1 | C7 | S8 | C11 | 180.0° | 179.8° |
| C1 | C7 | S8 | C9 | 180.0° | 180.0° |
| C1 | C7 | C11 | C10 | 180.0° | 179.9° |
| C1 | C7 | C11 | H11 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C12 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C12 | C5 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C12 | N13 | 107.6° | 90.0° |
| C3 | C4 | C12 | H12 | 132.4° | 150.0° |
| C3 | C4 | C12 | H12A | 12.4° | 30.0° |
| H3 | C3 | C4 | C12 | 0.0° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| C12 | C4 | C5 | C6 | 180.0° | 180.0° |
| C12 | C4 | C5 | H5 | 0.0° | 0.0° |
| C4 | C12 | N13 | H12 | 120.0° | 120.0° |
| C4 | C12 | N13 | H12A | 120.0° | 120.0° |
| C4 | C12 | H12 | H12A | 120.0° | 120.0° |
| C4 | C12 | N13 | HN13 | 158.9° | 56.1° |
| C4 | C12 | N13 | HN1A | 38.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C5 | C4 | C12 | N13 | 72.3° | 90.0° |
| C5 | C4 | C12 | H12 | 47.7° | 30.0° |
| C5 | C4 | C12 | H12A | 167.7° | 150.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
| C7 | S8 | C9 | C10 | 0.0° | 0.2° |
| C7 | S8 | C9 | H9 | 180.0° | 179.9° |
| S8 | C7 | C11 | C10 | 0.0° | 0.3° |
| S8 | C7 | C11 | H11 | 179.9° | 179.8° |
| C11 | C7 | S8 | C9 | 0.0° | 0.3° |
| C7 | C11 | C10 | C9 | 0.0° | 0.2° |
| C7 | C11 | C10 | H11 | 180.0° | 179.9° |
| C7 | C11 | C10 | H10 | 180.0° | 179.9° |
| S8 | C9 | C10 | H9 | 180.0° | 179.9° |
| S8 | C9 | C10 | C11 | 0.0° | 0.1° |
| S8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| N13 | C12 | H12 | H12A | 120.0° | 120.0° |
| C12 | N13 | HN13 | HN1A | 120.0° | 123.9° |
| H12 | C12 | N13 | HN13 | 81.1° | 63.9° |
| H12 | C12 | N13 | HN1A | 158.9° | 60.1° |
| H12A | C12 | N13 | HN13 | 38.9° | 176.1° |
| H12A | C12 | N13 | HN1A | 81.1° | 60.0° |
