02C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C1 | S5 | sing | 1.71Å | 1.72Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | N3 | sing | 1.33Å | 1.45Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.43Å | |
| N3 | C4 | doub | 1.29Å | 1.35Å | Aromatic |
| C4 | S5 | sing | 1.71Å | 1.75Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | N28 | doub | 1.31Å | 1.32Å | |
| C6 | N29 | sing | 1.38Å | 1.32Å | |
| C7 | N8 | sing | 1.47Å | 1.47Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| N29 | H292 | sing | 0.97Å | 1.00Å | |
| N8 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S5 | 112.7° | 108.8° |
| C2 | C1 | H1 | 123.7° | 125.6° |
| C1 | C2 | N3 | 113.5° | 113.9° |
| C1 | C2 | C6 | 124.4° | 123.0° |
| S5 | C1 | H1 | 123.7° | 125.6° |
| C1 | S5 | C4 | 90.3° | 91.0° |
| N3 | C2 | C6 | 122.1° | 123.1° |
| C2 | N3 | C4 | 110.6° | 115.9° |
| C2 | C6 | N28 | 120.0° | 120.0° |
| C2 | C6 | N29 | 118.4° | 120.0° |
| N3 | C4 | S5 | 112.9° | 110.4° |
| N3 | C4 | C7 | 127.4° | 124.8° |
| S5 | C4 | C7 | 119.7° | 124.8° |
| C4 | C7 | N8 | 109.8° | 109.5° |
| C4 | C7 | H71 | 109.4° | 109.5° |
| C4 | C7 | H72 | 109.4° | 109.5° |
| N28 | C6 | N29 | 121.7° | 120.0° |
| C6 | N28 | HN28 | 112.0° | 120.0° |
| C6 | N29 | H291 | 120.0° | 120.0° |
| C6 | N29 | H292 | 120.0° | 120.0° |
| N8 | C7 | H71 | 109.4° | 109.5° |
| N8 | C7 | H72 | 109.4° | 109.4° |
| C7 | N8 | HN8 | 109.5° | 111.0° |
| C7 | N8 | H2 | 109.5° | 111.0° |
| H71 | C7 | H72 | 109.6° | 109.4° |
| HN8 | N8 | H2 | 109.5° | 111.0° |
| H291 | N29 | H292 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S5 | H1 | 180.0° | 179.8° |
| C1 | C2 | N3 | C6 | 178.9° | 180.0° |
| C1 | C2 | N3 | C4 | 3.0° | 0.0° |
| C2 | C1 | S5 | C4 | 2.0° | 0.0° |
| C1 | C2 | C6 | N28 | 8.8° | 0.0° |
| C1 | C2 | C6 | N29 | 172.4° | 180.0° |
| S5 | C1 | C2 | N3 | 3.2° | 0.0° |
| S5 | C1 | C2 | C6 | 175.7° | 180.0° |
| C1 | S5 | C4 | N3 | 0.3° | 0.1° |
| C1 | S5 | C4 | C7 | 178.3° | 180.0° |
| H1 | C1 | C2 | N3 | 176.8° | 179.8° |
| H1 | C1 | C2 | C6 | 4.3° | 0.2° |
| H1 | C1 | S5 | C4 | 178.0° | 179.8° |
| C2 | N3 | C4 | S5 | 1.4° | 0.0° |
| C2 | N3 | C4 | C7 | 179.8° | 180.0° |
| N3 | C2 | C6 | N28 | 170.0° | 180.0° |
| N3 | C2 | C6 | N29 | 8.7° | 0.0° |
| C6 | C2 | N3 | C4 | 175.9° | 180.0° |
| C2 | C6 | N28 | N29 | 178.7° | 180.0° |
| C2 | C6 | N28 | HN28 | 178.6° | 180.0° |
| C2 | C6 | N29 | H291 | 178.7° | 0.1° |
| C2 | C6 | N29 | H292 | 1.3° | 180.0° |
| N3 | C4 | S5 | C7 | 178.6° | 179.9° |
| N3 | C4 | C7 | N8 | 111.1° | 90.0° |
| N3 | C4 | C7 | H71 | 128.9° | 149.9° |
| N3 | C4 | C7 | H72 | 8.9° | 30.0° |
| S5 | C4 | C7 | N8 | 67.2° | 90.0° |
| S5 | C4 | C7 | H71 | 52.8° | 30.0° |
| S5 | C4 | C7 | H72 | 172.8° | 150.0° |
| C4 | C7 | N8 | H71 | 120.0° | 120.0° |
| C4 | C7 | N8 | H72 | 120.0° | 120.0° |
| C4 | C7 | H71 | H72 | 119.9° | 120.0° |
| C4 | C7 | N8 | HN8 | 180.0° | 56.0° |
| C4 | C7 | N8 | H2 | 60.0° | 180.0° |
| N28 | C6 | N29 | H291 | 0.0° | 180.0° |
| N28 | C6 | N29 | H292 | 180.0° | 0.0° |
| N29 | C6 | N28 | HN28 | 0.0° | 0.0° |
| C6 | N29 | H291 | H292 | 180.0° | 180.0° |
| N8 | C7 | H71 | H72 | 119.9° | 119.9° |
| C7 | N8 | HN8 | H2 | 120.0° | 124.0° |
| H71 | C7 | N8 | HN8 | 60.0° | 64.0° |
| H71 | C7 | N8 | H2 | 180.0° | 60.0° |
| H72 | C7 | N8 | HN8 | 60.0° | 176.1° |
| H72 | C7 | N8 | H2 | 60.0° | 59.9° |
