02T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | S3 | sing | 1.76Å | 1.70Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | doub | 1.33Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C1 | S3 | sing | 1.76Å | 1.68Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | N29 | sing | 1.47Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N29 | HN29 | sing | 1.01Å | 1.00Å | |
| N29 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | S3 | 107.7° | 109.6° |
| C5 | C4 | H4 | 126.2° | 125.2° |
| C4 | C5 | C6 | 114.7° | 114.9° |
| C4 | C5 | H5 | 122.6° | 122.5° |
| S3 | C4 | H4 | 126.2° | 125.2° |
| C4 | S3 | C1 | 96.4° | 91.0° |
| C6 | C5 | H5 | 122.6° | 122.6° |
| C5 | C6 | C7 | 122.2° | 122.5° |
| C5 | C6 | C1 | 115.9° | 114.9° |
| C7 | C6 | C1 | 121.9° | 122.6° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.5° |
| C6 | C7 | H7B | 109.4° | 109.5° |
| C6 | C1 | S3 | 105.3° | 109.6° |
| C6 | C1 | C2 | 130.5° | 125.2° |
| H7 | C7 | H7A | 109.5° | 109.4° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| S3 | C1 | C2 | 124.2° | 125.2° |
| C1 | C2 | N29 | 110.6° | 109.4° |
| C1 | C2 | H2 | 109.1° | 109.4° |
| C1 | C2 | H2A | 109.1° | 109.4° |
| N29 | C2 | H2 | 109.1° | 109.5° |
| N29 | C2 | H2A | 109.1° | 109.5° |
| C2 | N29 | HN29 | 109.5° | 110.9° |
| C2 | N29 | H1 | 109.5° | 111.0° |
| H2 | C2 | H2A | 109.9° | 109.5° |
| HN29 | N29 | H1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | S3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C5 | C4 | S3 | C1 | 0.1° | 0.0° |
| S3 | C4 | C5 | C6 | 0.2° | 0.0° |
| S3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | S3 | C1 | C6 | 0.1° | 0.1° |
| C4 | S3 | C1 | C2 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | H5 | 0.2° | 0.2° |
| H4 | C4 | S3 | C1 | 179.8° | 179.8° |
| C5 | C6 | C7 | C1 | 179.4° | 179.9° |
| C5 | C6 | C7 | H7 | 89.7° | 90.1° |
| C5 | C6 | C7 | H7A | 150.3° | 150.0° |
| C5 | C6 | C7 | H7B | 30.3° | 30.0° |
| C5 | C6 | C1 | S3 | 0.0° | 0.1° |
| C5 | C6 | C1 | C2 | 179.7° | 180.0° |
| H5 | C5 | C6 | C7 | 0.7° | 0.0° |
| H5 | C5 | C6 | C1 | 179.9° | 180.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7B | 120.0° | 120.1° |
| C6 | C7 | H7A | H7B | 120.0° | 120.1° |
| C7 | C6 | C1 | S3 | 179.4° | 180.0° |
| C7 | C6 | C1 | C2 | 0.9° | 0.1° |
| C1 | C6 | C7 | H7 | 89.7° | 90.0° |
| C1 | C6 | C7 | H7A | 30.3° | 29.9° |
| C1 | C6 | C7 | H7B | 150.3° | 150.0° |
| C6 | C1 | S3 | C2 | 179.7° | 179.9° |
| C6 | C1 | C2 | N29 | 87.4° | 89.9° |
| C6 | C1 | C2 | H2 | 152.6° | 150.1° |
| C6 | C1 | C2 | H2A | 32.6° | 30.0° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| S3 | C1 | C2 | N29 | 93.0° | 90.0° |
| S3 | C1 | C2 | H2 | 27.0° | 30.0° |
| S3 | C1 | C2 | H2A | 147.0° | 150.1° |
| C1 | C2 | N29 | H2 | 120.0° | 120.0° |
| C1 | C2 | N29 | H2A | 120.0° | 119.9° |
| C1 | C2 | H2 | H2A | 119.5° | 120.0° |
| C1 | C2 | N29 | HN29 | 180.0° | 180.0° |
| C1 | C2 | N29 | H1 | 60.0° | 56.1° |
| N29 | C2 | H2 | H2A | 119.5° | 120.1° |
| C2 | N29 | HN29 | H1 | 120.0° | 124.0° |
| H2 | C2 | N29 | HN29 | 60.0° | 60.0° |
| H2 | C2 | N29 | H1 | 180.0° | 176.0° |
| H2A | C2 | N29 | HN29 | 60.0° | 60.1° |
| H2A | C2 | N29 | H1 | 60.0° | 63.9° |
