MAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.54Å | 1.45Å | |
| C7 | C6 | sing | 1.51Å | 1.48Å | |
| C8 | C9 | sing | 1.55Å | 1.49Å | |
| C6 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C5 | sing | 1.51Å | 1.47Å | |
| C5 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.79Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.57Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 107.3° | 105.2° |
| C7 | C8 | C9 | 107.1° | 102.3° |
| C8 | C7 | H71 | 110.2° | 110.3° |
| C8 | C7 | H72 | 110.7° | 110.3° |
| C7 | C8 | H81 | 110.2° | 110.8° |
| C7 | C8 | H82 | 110.8° | 110.9° |
| C7 | C6 | C4 | 130.6° | 130.4° |
| C7 | C6 | C5 | 107.5° | 109.7° |
| C6 | C7 | H71 | 110.2° | 110.1° |
| C6 | C7 | H72 | 110.7° | 110.5° |
| C8 | C9 | C5 | 105.0° | 105.1° |
| C9 | C8 | H81 | 110.3° | 111.1° |
| C9 | C8 | H82 | 110.8° | 110.6° |
| C8 | C9 | H91 | 111.0° | 110.3° |
| C8 | C9 | H92 | 112.0° | 110.3° |
| C4 | C6 | C5 | 121.9° | 119.9° |
| C6 | C4 | C3 | 119.5° | 120.2° |
| C6 | C4 | H4 | 120.2° | 119.9° |
| C6 | C5 | C9 | 109.9° | 109.8° |
| C6 | C5 | C1 | 119.0° | 119.8° |
| C4 | C3 | C2 | 119.0° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.1° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C9 | C5 | C1 | 131.1° | 130.4° |
| C5 | C9 | H91 | 111.0° | 110.5° |
| C5 | C9 | H92 | 112.0° | 110.2° |
| C5 | C1 | C2 | 119.3° | 120.3° |
| C5 | C1 | H1 | 120.4° | 119.9° |
| C3 | C2 | C1 | 121.4° | 119.9° |
| C3 | C2 | S1 | 119.7° | 120.1° |
| C2 | C3 | H3 | 120.5° | 119.9° |
| C1 | C2 | S1 | 118.9° | 120.0° |
| C2 | C1 | H1 | 120.3° | 119.8° |
| C2 | S1 | O2 | 107.1° | 106.4° |
| C2 | S1 | O1 | 106.1° | 106.4° |
| C2 | S1 | N1 | 108.6° | 107.2° |
| O2 | S1 | O1 | 119.5° | 123.1° |
| O2 | S1 | N1 | 107.4° | 106.4° |
| O1 | S1 | N1 | 107.7° | 106.4° |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 120.0° |
| H71 | C7 | H72 | 107.8° | 110.3° |
| H81 | C8 | H82 | 107.7° | 110.9° |
| H91 | C9 | H92 | 106.0° | 110.4° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H71 | 120.0° | 118.9° |
| C8 | C7 | C6 | H72 | 120.9° | 119.0° |
| C7 | C8 | C9 | H81 | 120.0° | 118.3° |
| C7 | C8 | C9 | H82 | 120.9° | 118.1° |
| C8 | C7 | C6 | C4 | 169.0° | 162.8° |
| C8 | C7 | C6 | C5 | 11.3° | 17.5° |
| C7 | C8 | C9 | C5 | 17.3° | 26.5° |
| C8 | C7 | H71 | H72 | 120.9° | 122.1° |
| C7 | C8 | H81 | H82 | 120.9° | 123.6° |
| C7 | C8 | C9 | H91 | 137.3° | 92.6° |
| C7 | C8 | C9 | H92 | 104.4° | 145.2° |
| C6 | C7 | C8 | C9 | 17.8° | 26.6° |
| C7 | C6 | C4 | C5 | 179.7° | 179.7° |
| C7 | C6 | C4 | C3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C9 | 0.2° | 0.1° |
| C7 | C6 | C5 | C1 | 179.9° | 179.6° |
| C7 | C6 | C4 | H4 | 0.0° | 0.0° |
| C6 | C7 | H71 | H72 | 120.9° | 122.2° |
| C6 | C7 | C8 | H81 | 102.2° | 91.8° |
| C6 | C7 | C8 | H82 | 138.8° | 144.6° |
| C8 | C9 | C5 | C6 | 10.6° | 17.2° |
| C8 | C9 | C5 | H91 | 120.0° | 119.0° |
| C8 | C9 | C5 | H92 | 121.7° | 118.8° |
| C8 | C9 | C5 | C1 | 169.1° | 162.2° |
| C9 | C8 | C7 | H71 | 102.2° | 145.3° |
| C9 | C8 | C7 | H72 | 138.7° | 92.6° |
| C9 | C8 | H81 | H82 | 121.0° | 123.5° |
| C8 | C9 | H91 | H92 | 121.9° | 122.1° |
| C6 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C6 | C5 | C9 | 180.0° | 179.9° |
| C4 | C6 | C5 | C1 | 0.3° | 0.7° |
| C6 | C4 | C3 | C2 | 0.2° | 0.1° |
| C6 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C6 | C7 | H71 | 71.0° | 44.0° |
| C4 | C6 | C7 | H72 | 48.1° | 78.1° |
| C5 | C6 | C4 | C3 | 0.3° | 0.4° |
| C6 | C5 | C9 | C1 | 179.7° | 179.4° |
| C6 | C5 | C1 | C2 | 0.3° | 0.7° |
| C6 | C5 | C1 | H1 | 179.7° | 179.7° |
| C5 | C6 | C4 | H4 | 179.7° | 179.7° |
| C5 | C6 | C7 | H71 | 108.7° | 136.3° |
| C5 | C6 | C7 | H72 | 132.1° | 101.6° |
| C6 | C5 | C9 | H91 | 130.6° | 101.8° |
| C6 | C5 | C9 | H92 | 111.2° | 136.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | S1 | 179.9° | 180.0° |
| C9 | C5 | C1 | C2 | 179.9° | 180.0° |
| C9 | C5 | C1 | H1 | 0.0° | 0.3° |
| C5 | C9 | C8 | H81 | 102.6° | 91.8° |
| C5 | C9 | C8 | H82 | 138.3° | 144.7° |
| C5 | C9 | H91 | H92 | 121.8° | 122.1° |
| C5 | C1 | C2 | C3 | 0.2° | 0.4° |
| C5 | C1 | C2 | H1 | 180.0° | 179.7° |
| C5 | C1 | C2 | S1 | 179.9° | 179.7° |
| C1 | C5 | C9 | H91 | 49.1° | 78.8° |
| C1 | C5 | C9 | H92 | 69.1° | 43.4° |
| C3 | C2 | C1 | S1 | 179.9° | 179.9° |
| C3 | C2 | S1 | O2 | 7.6° | 156.4° |
| C3 | C2 | S1 | O1 | 136.3° | 23.5° |
| C3 | C2 | S1 | N1 | 108.1° | 90.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C1 | C2 | S1 | O2 | 172.3° | 23.5° |
| C1 | C2 | S1 | O1 | 43.6° | 156.4° |
| C1 | C2 | S1 | N1 | 72.0° | 90.1° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | S1 | O2 | O1 | 120.5° | 122.9° |
| C2 | S1 | O2 | N1 | 116.5° | 114.1° |
| C2 | S1 | O1 | N1 | 116.2° | 114.1° |
| S1 | C2 | C1 | H1 | 0.2° | 0.1° |
| S1 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | S1 | N1 | HN11 | 5.2° | 0.1° |
| C2 | S1 | N1 | HN12 | 125.2° | 180.0° |
| O2 | S1 | O1 | N1 | 122.8° | 123.0° |
| O2 | S1 | N1 | HN11 | 110.3° | 113.5° |
| O2 | S1 | N1 | HN12 | 9.7° | 66.4° |
| O1 | S1 | N1 | HN11 | 119.7° | 113.6° |
| O1 | S1 | N1 | HN12 | 120.2° | 66.5° |
| S1 | N1 | HN11 | HN12 | 120.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| H71 | C7 | C8 | H81 | 137.8° | 26.9° |
| H71 | C7 | C8 | H82 | 18.8° | 96.7° |
| H72 | C7 | C8 | H81 | 18.7° | 149.0° |
| H72 | C7 | C8 | H82 | 100.4° | 25.4° |
| H81 | C8 | C9 | H91 | 17.3° | 149.1° |
| H81 | C8 | C9 | H92 | 135.6° | 27.0° |
| H82 | C8 | C9 | H91 | 101.7° | 25.5° |
| H82 | C8 | C9 | H92 | 16.6° | 96.6° |
