S0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | S1 | sing | 1.83Å | 1.77Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C9 | sing | 1.84Å | 1.79Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C10 | C9 | sing | 1.55Å | 1.51Å | |
| C10 | O3 | sing | 1.43Å | 1.41Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C1 | 122.5° | 120.8° |
| C5 | N1 | C4 | 118.0° | 121.8° |
| N1 | C5 | H2 | 118.7° | 119.7° |
| C5 | C1 | C2 | 118.8° | 119.1° |
| C1 | C5 | H2 | 118.8° | 119.6° |
| C5 | C1 | H9 | 120.6° | 120.4° |
| N1 | C4 | C3 | 123.2° | 120.8° |
| N1 | C4 | H1 | 118.4° | 119.7° |
| C1 | C2 | C3 | 119.6° | 118.4° |
| C2 | C1 | H9 | 120.6° | 120.5° |
| C1 | C2 | H10 | 120.2° | 120.8° |
| C4 | C3 | C2 | 117.9° | 119.1° |
| C4 | C3 | C6 | 121.2° | 120.5° |
| C3 | C4 | H1 | 118.4° | 119.5° |
| C2 | C3 | C6 | 120.9° | 120.4° |
| C3 | C2 | H10 | 120.2° | 120.8° |
| C3 | C6 | N2 | 110.8° | 109.4° |
| C3 | C6 | H3 | 109.2° | 109.5° |
| C3 | C6 | H4 | 109.1° | 109.5° |
| C6 | N2 | C7 | 123.1° | 111.0° |
| N2 | C6 | H3 | 109.2° | 109.4° |
| N2 | C6 | H4 | 109.1° | 109.4° |
| C6 | N2 | H13 | 106.0° | 111.0° |
| N2 | C7 | C8 | 109.7° | 108.9° |
| N2 | C7 | C10 | 115.2° | 108.9° |
| N2 | C7 | H5 | 109.8° | 108.8° |
| C7 | N2 | H13 | 105.9° | 111.0° |
| C8 | C7 | C10 | 104.2° | 112.3° |
| C7 | C8 | S1 | 103.5° | 105.3° |
| C8 | C7 | H5 | 108.9° | 108.9° |
| C7 | C8 | H6 | 111.0° | 110.3° |
| C7 | C8 | H7 | 111.0° | 110.3° |
| C7 | C10 | C9 | 102.8° | 108.6° |
| C7 | C10 | O3 | 111.7° | 109.7° |
| C10 | C7 | H5 | 108.8° | 109.0° |
| C7 | C10 | H8 | 109.7° | 109.6° |
| C8 | S1 | O2 | 110.5° | 109.6° |
| C8 | S1 | C9 | 97.1° | 95.3° |
| C8 | S1 | O1 | 109.4° | 109.6° |
| S1 | C8 | H6 | 111.0° | 110.3° |
| S1 | C8 | H7 | 111.0° | 110.3° |
| O2 | S1 | C9 | 110.2° | 109.6° |
| O2 | S1 | O1 | 117.2° | 120.1° |
| C9 | S1 | O1 | 110.6° | 109.8° |
| S1 | C9 | C10 | 101.1° | 101.2° |
| S1 | C9 | H11 | 111.5° | 111.1° |
| S1 | C9 | H12 | 111.5° | 111.2° |
| C9 | C10 | O3 | 110.8° | 109.7° |
| C9 | C10 | H8 | 110.0° | 109.6° |
| C10 | C9 | H11 | 111.5° | 111.1° |
| C10 | C9 | H12 | 111.5° | 111.0° |
| O3 | C10 | H8 | 111.5° | 109.6° |
| C10 | O3 | H15 | 109.5° | 114.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.4° | 110.3° |
| H11 | C9 | H12 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C1 | H2 | 180.0° | 179.9° |
| N1 | C5 | C1 | C2 | 0.4° | 0.1° |
| C5 | N1 | C4 | C3 | 0.7° | 0.1° |
| C5 | N1 | C4 | H1 | 179.3° | 179.9° |
| N1 | C5 | C1 | H9 | 179.6° | 179.9° |
| C1 | C5 | N1 | C4 | 0.5° | 0.1° |
| C5 | C1 | C2 | H9 | 180.0° | 180.0° |
| C5 | C1 | C2 | C3 | 0.4° | 0.0° |
| C5 | C1 | C2 | H10 | 179.6° | 180.0° |
| N1 | C4 | C3 | H1 | 180.0° | 180.0° |
| N1 | C4 | C3 | C2 | 0.7° | 0.0° |
| N1 | C4 | C3 | C6 | 179.3° | 180.0° |
| C4 | N1 | C5 | H2 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 179.1° | 180.0° |
| C2 | C1 | C5 | H2 | 179.6° | 180.0° |
| C4 | C3 | C2 | C6 | 178.6° | 180.0° |
| C4 | C3 | C6 | N2 | 55.4° | 90.0° |
| C4 | C3 | C6 | H3 | 64.8° | 150.0° |
| C4 | C3 | C6 | H4 | 175.6° | 29.9° |
| C4 | C3 | C2 | H10 | 179.5° | 180.0° |
| C2 | C3 | C6 | N2 | 126.0° | 90.0° |
| C2 | C3 | C4 | H1 | 179.3° | 180.0° |
| C2 | C3 | C6 | H3 | 113.7° | 30.0° |
| C2 | C3 | C6 | H4 | 5.9° | 150.1° |
| C3 | C2 | C1 | H9 | 179.6° | 180.0° |
| C3 | C6 | N2 | H3 | 120.2° | 120.0° |
| C3 | C6 | N2 | H4 | 120.2° | 120.0° |
| C3 | C6 | N2 | C7 | 68.6° | 180.0° |
| C6 | C3 | C4 | H1 | 0.8° | 0.0° |
| C3 | C6 | H3 | H4 | 119.4° | 120.1° |
| C6 | C3 | C2 | H10 | 0.9° | 0.0° |
| C3 | C6 | N2 | H13 | 53.2° | 56.0° |
| C6 | N2 | C7 | H13 | 121.9° | 123.9° |
| C6 | N2 | C7 | C8 | 156.4° | 86.5° |
| C6 | N2 | C7 | C10 | 86.5° | 150.8° |
| N2 | C6 | H3 | H4 | 119.4° | 120.0° |
| C6 | N2 | C7 | H5 | 36.7° | 32.1° |
| N2 | C7 | C8 | C10 | 123.8° | 120.7° |
| N2 | C7 | C8 | H5 | 120.2° | 118.5° |
| N2 | C7 | C10 | H5 | 123.8° | 118.5° |
| N2 | C7 | C8 | S1 | 162.9° | 123.1° |
| N2 | C7 | C10 | C9 | 179.2° | 150.6° |
| N2 | C7 | C10 | O3 | 61.9° | 89.5° |
| C7 | N2 | C6 | H3 | 171.1° | 60.0° |
| C7 | N2 | C6 | H4 | 51.5° | 60.0° |
| N2 | C7 | C8 | H6 | 78.1° | 117.9° |
| N2 | C7 | C8 | H7 | 43.8° | 4.1° |
| N2 | C7 | C10 | H8 | 62.2° | 30.8° |
| C8 | C7 | C10 | H5 | 116.0° | 120.8° |
| C7 | C8 | S1 | H6 | 119.0° | 119.0° |
| C7 | C8 | S1 | H7 | 119.1° | 119.0° |
| C7 | C8 | S1 | O2 | 105.7° | 133.3° |
| C7 | C8 | S1 | C9 | 9.0° | 20.3° |
| C7 | C8 | S1 | O1 | 123.7° | 92.9° |
| C8 | C7 | C10 | C9 | 59.0° | 29.9° |
| C8 | C7 | C10 | O3 | 177.9° | 149.8° |
| C7 | C8 | H6 | H7 | 122.8° | 122.0° |
| C8 | C7 | C10 | H8 | 58.0° | 89.9° |
| C8 | C7 | N2 | H13 | 34.5° | 37.5° |
| C10 | C7 | C8 | S1 | 39.1° | 2.4° |
| C7 | C10 | C9 | S1 | 49.2° | 41.9° |
| C7 | C10 | C9 | O3 | 119.5° | 119.9° |
| C7 | C10 | C9 | H8 | 116.8° | 119.8° |
| C7 | C10 | O3 | H8 | 123.2° | 120.4° |
| C10 | C7 | C8 | H6 | 158.1° | 121.4° |
| C10 | C7 | C8 | H7 | 80.0° | 116.6° |
| C7 | C10 | C9 | H11 | 69.4° | 159.9° |
| C7 | C10 | C9 | H12 | 167.9° | 76.2° |
| C10 | C7 | N2 | H13 | 151.6° | 85.3° |
| C7 | C10 | O3 | H15 | 180.0° | 180.0° |
| C8 | S1 | O2 | C9 | 106.1° | 103.4° |
| C8 | S1 | O2 | O1 | 126.3° | 128.2° |
| C8 | S1 | C9 | O1 | 113.9° | 113.1° |
| C8 | S1 | C9 | C10 | 23.7° | 35.9° |
| S1 | C8 | C7 | H5 | 76.9° | 118.4° |
| S1 | C8 | H6 | H7 | 122.8° | 122.0° |
| C8 | S1 | C9 | H11 | 95.0° | 153.9° |
| C8 | S1 | C9 | H12 | 142.3° | 82.1° |
| O2 | S1 | C9 | O1 | 131.2° | 133.9° |
| O2 | S1 | C9 | C10 | 138.6° | 149.0° |
| O2 | S1 | C8 | H6 | 13.3° | 14.3° |
| O2 | S1 | C8 | H7 | 135.2° | 107.7° |
| O2 | S1 | C9 | H11 | 20.0° | 93.0° |
| O2 | S1 | C9 | H12 | 102.7° | 31.0° |
| S1 | C9 | C10 | H11 | 118.6° | 118.0° |
| S1 | C9 | C10 | H12 | 118.7° | 118.1° |
| S1 | C9 | C10 | O3 | 168.7° | 161.7° |
| C9 | S1 | C8 | H6 | 128.0° | 98.7° |
| C9 | S1 | C8 | H7 | 110.1° | 139.3° |
| S1 | C9 | C10 | H8 | 67.6° | 77.9° |
| S1 | C9 | H11 | H12 | 123.9° | 124.1° |
| O1 | S1 | C9 | C10 | 90.2° | 77.1° |
| O1 | S1 | C8 | H6 | 117.2° | 148.1° |
| O1 | S1 | C8 | H7 | 4.7° | 26.1° |
| O1 | S1 | C9 | H11 | 151.2° | 40.9° |
| O1 | S1 | C9 | H12 | 28.5° | 164.9° |
| C9 | C10 | O3 | H8 | 122.9° | 120.4° |
| C9 | C10 | C7 | H5 | 57.0° | 90.8° |
| C10 | C9 | H11 | H12 | 123.9° | 124.0° |
| C9 | C10 | O3 | H15 | 66.0° | 60.7° |
| O3 | C10 | C7 | H5 | 61.9° | 29.0° |
| O3 | C10 | C9 | H11 | 50.1° | 80.3° |
| O3 | C10 | C9 | H12 | 72.6° | 43.7° |
| H2 | C5 | C1 | H9 | 0.4° | 0.0° |
| H3 | C6 | N2 | H13 | 67.0° | 176.0° |
| H4 | C6 | N2 | H13 | 173.4° | 64.0° |
| H5 | C7 | C8 | H6 | 42.2° | 0.6° |
| H5 | C7 | C8 | H7 | 164.0° | 122.6° |
| H5 | C7 | C10 | H8 | 174.0° | 149.4° |
| H5 | C7 | N2 | H13 | 85.2° | 156.1° |
| H8 | C10 | C9 | H11 | 173.8° | 40.1° |
| H8 | C10 | C9 | H12 | 51.1° | 164.0° |
| H8 | C10 | O3 | H15 | 56.8° | 59.7° |
| H9 | C1 | C2 | H10 | 0.4° | 0.1° |
