02D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | S5 | sing | 1.76Å | 1.70Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.34Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | S5 | sing | 1.71Å | 1.70Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.34Å | |
| C6 | N7 | doub | 1.31Å | 1.34Å | |
| C6 | N8 | sing | 1.38Å | 1.34Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N8 | HN81 | sing | 0.97Å | 1.00Å | |
| N8 | HN82 | sing | 0.97Å | 1.00Å | |
| C9 | N10 | sing | 1.47Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 1.01Å | 1.00Å | |
| N10 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S5 | 111.5° | 109.1° |
| C2 | C1 | C6 | 124.8° | 125.5° |
| C1 | C2 | C3 | 112.1° | 113.4° |
| C1 | C2 | H2 | 124.0° | 123.3° |
| S5 | C1 | C6 | 123.7° | 125.5° |
| C1 | S5 | C4 | 93.1° | 91.6° |
| C1 | C6 | N7 | 120.3° | 120.1° |
| C1 | C6 | N8 | 119.9° | 120.0° |
| C3 | C2 | H2 | 123.9° | 123.3° |
| C2 | C3 | C4 | 112.0° | 115.1° |
| C2 | C3 | H3 | 124.0° | 122.5° |
| C4 | C3 | H3 | 124.0° | 122.4° |
| C3 | C4 | S5 | 111.3° | 110.9° |
| C3 | C4 | C9 | 124.6° | 124.6° |
| S5 | C4 | C9 | 124.1° | 124.5° |
| C4 | C9 | N10 | 110.4° | 109.4° |
| C4 | C9 | H91 | 109.2° | 109.5° |
| C4 | C9 | H92 | 109.1° | 109.5° |
| N7 | C6 | N8 | 119.8° | 119.9° |
| C6 | N7 | HN7 | 112.0° | 120.1° |
| C6 | N8 | HN81 | 120.0° | 120.0° |
| C6 | N8 | HN82 | 120.0° | 120.0° |
| HN81 | N8 | HN82 | 120.0° | 120.0° |
| N10 | C9 | H91 | 109.2° | 109.5° |
| N10 | C9 | H92 | 109.1° | 109.5° |
| C9 | N10 | HN10 | 109.5° | 111.0° |
| C9 | N10 | H1 | 109.5° | 111.0° |
| H91 | C9 | H92 | 109.8° | 109.5° |
| HN10 | N10 | H1 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S5 | C6 | 179.5° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | S5 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | N7 | 1.3° | 0.1° |
| C2 | C1 | C6 | N8 | 179.1° | 180.0° |
| S5 | C1 | C2 | C3 | 0.1° | 0.0° |
| S5 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | S5 | C4 | C3 | 0.1° | 0.0° |
| C1 | S5 | C4 | C9 | 179.0° | 180.0° |
| S5 | C1 | C6 | N7 | 178.2° | 179.7° |
| S5 | C1 | C6 | N8 | 1.5° | 0.3° |
| C6 | C1 | C2 | C3 | 179.4° | 179.7° |
| C6 | C1 | C2 | H2 | 0.5° | 0.3° |
| C6 | C1 | S5 | C4 | 179.4° | 179.7° |
| C1 | C6 | N7 | N8 | 179.6° | 180.0° |
| C1 | C6 | N7 | HN7 | 179.6° | 180.0° |
| C1 | C6 | N8 | HN81 | 179.6° | 0.0° |
| C1 | C6 | N8 | HN82 | 0.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | S5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C9 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | S5 | C9 | 179.2° | 180.0° |
| C3 | C4 | C9 | N10 | 83.2° | 90.0° |
| C3 | C4 | C9 | H91 | 36.8° | 150.0° |
| C3 | C4 | C9 | H92 | 156.9° | 30.0° |
| H3 | C3 | C4 | S5 | 179.9° | 179.9° |
| H3 | C3 | C4 | C9 | 0.9° | 0.0° |
| S5 | C4 | C9 | N10 | 97.8° | 90.0° |
| S5 | C4 | C9 | H91 | 142.2° | 30.0° |
| S5 | C4 | C9 | H92 | 22.2° | 150.0° |
| C4 | C9 | N10 | H91 | 120.0° | 120.0° |
| C4 | C9 | N10 | H92 | 120.0° | 120.0° |
| C4 | C9 | H91 | H92 | 119.6° | 120.0° |
| C4 | C9 | N10 | HN10 | 180.0° | 56.1° |
| C4 | C9 | N10 | H1 | 60.0° | 179.9° |
| N7 | C6 | N8 | HN81 | 0.0° | 180.0° |
| N7 | C6 | N8 | HN82 | 180.0° | 0.0° |
| N8 | C6 | N7 | HN7 | 0.0° | 0.0° |
| C6 | N8 | HN81 | HN82 | 180.0° | 180.0° |
| N10 | C9 | H91 | H92 | 119.6° | 120.0° |
| C9 | N10 | HN10 | H1 | 120.0° | 123.9° |
| H91 | C9 | N10 | HN10 | 60.0° | 63.9° |
| H91 | C9 | N10 | H1 | 179.9° | 59.9° |
| H92 | C9 | N10 | HN10 | 60.0° | 176.0° |
| H92 | C9 | N10 | H1 | 59.9° | 60.1° |
