327
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | sing | 1.52Å | 1.59Å | |
| C1 | C8 | sing | 1.53Å | 1.49Å | |
| C1 | N1 | sing | 1.46Å | 1.54Å | |
| C2 | N1 | sing | 1.39Å | 1.38Å | |
| C2 | N2 | doub | 1.31Å | 1.32Å | |
| C2 | C4 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | O1 | sing | 1.37Å | 1.41Å | |
| C7 | O1 | sing | 1.43Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.57Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C4 | S1 | sing | 1.75Å | 1.72Å | Aromatic |
| S1 | C5 | sing | 1.71Å | 1.73Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.30Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C8 | 109.1° | 108.8° |
| C7 | C1 | N1 | 104.2° | 112.8° |
| C1 | C7 | O1 | 104.9° | 111.9° |
| C7 | C1 | H1 | 113.7° | 108.9° |
| C1 | C7 | H7 | 111.1° | 109.0° |
| C1 | C7 | H7A | 112.0° | 109.0° |
| C8 | C1 | N1 | 111.3° | 108.8° |
| C1 | C8 | C9 | 96.6° | 109.5° |
| C8 | C1 | H1 | 106.9° | 108.8° |
| C1 | C8 | H8 | 114.0° | 109.5° |
| C1 | C8 | H8A | 116.5° | 109.4° |
| C1 | N1 | C2 | 117.8° | 119.8° |
| N1 | C1 | H1 | 111.6° | 108.8° |
| C1 | N1 | HN1 | 121.1° | 120.1° |
| N1 | C2 | N2 | 117.5° | 122.1° |
| N1 | C2 | C4 | 123.2° | 115.7° |
| C2 | N1 | HN1 | 121.1° | 120.1° |
| N2 | C2 | C4 | 119.2° | 122.2° |
| C2 | N2 | HN2 | 109.6° | 120.0° |
| C2 | C4 | C3 | 130.5° | 122.6° |
| C2 | C4 | S1 | 118.7° | 127.7° |
| C4 | C3 | C6 | 113.7° | 112.0° |
| C4 | C3 | O1 | 126.9° | 122.0° |
| C3 | C4 | S1 | 110.8° | 109.7° |
| C6 | C3 | O1 | 119.4° | 126.0° |
| C3 | C6 | C5 | 111.2° | 115.6° |
| C3 | C6 | H6 | 124.4° | 122.2° |
| C3 | O1 | C7 | 122.7° | 115.4° |
| O1 | C7 | H7 | 111.0° | 109.0° |
| O1 | C7 | H7A | 112.0° | 109.0° |
| C8 | C9 | C10 | 114.5° | 109.5° |
| C9 | C8 | H8 | 114.0° | 109.5° |
| C9 | C8 | H8A | 116.6° | 109.5° |
| C8 | C9 | H9 | 107.8° | 109.4° |
| C8 | C9 | H9A | 106.6° | 109.5° |
| C10 | C9 | H9 | 107.8° | 109.4° |
| C10 | C9 | H9A | 106.7° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.4° |
| C9 | C10 | H10B | 109.5° | 109.5° |
| C4 | S1 | C5 | 89.8° | 91.6° |
| S1 | C5 | C6 | 114.5° | 111.1° |
| S1 | C5 | H5 | 122.7° | 124.4° |
| C6 | C5 | H5 | 122.7° | 124.5° |
| C5 | C6 | H6 | 124.4° | 122.1° |
| H7 | C7 | H7A | 105.9° | 108.9° |
| H8 | C8 | H8A | 100.0° | 109.5° |
| H9 | C9 | H9A | 113.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C8 | N1 | 114.4° | 123.2° |
| C7 | C1 | C8 | H1 | 123.4° | 118.4° |
| C7 | C1 | N1 | H1 | 123.1° | 120.9° |
| C7 | C1 | N1 | C2 | 65.9° | 62.7° |
| C1 | C7 | O1 | C3 | 53.4° | 84.5° |
| C1 | C7 | O1 | H7 | 120.0° | 120.6° |
| C1 | C7 | O1 | H7A | 121.8° | 120.6° |
| C7 | C1 | C8 | C9 | 138.9° | 175.0° |
| C1 | C7 | H7 | H7A | 121.9° | 118.8° |
| C7 | C1 | C8 | H8 | 101.1° | 65.0° |
| C7 | C1 | C8 | H8A | 14.8° | 55.0° |
| C7 | C1 | N1 | HN1 | 114.1° | 117.3° |
| C8 | C1 | N1 | H1 | 119.4° | 118.3° |
| C8 | C1 | N1 | C2 | 176.6° | 58.1° |
| C8 | C1 | C7 | O1 | 143.1° | 53.9° |
| C1 | C8 | C9 | H8 | 120.0° | 120.0° |
| C1 | C8 | C9 | H8A | 124.1° | 120.0° |
| C1 | C8 | C9 | C10 | 153.0° | 180.0° |
| C8 | C1 | C7 | H7 | 23.1° | 174.5° |
| C8 | C1 | C7 | H7A | 95.2° | 66.7° |
| C1 | C8 | H8 | H8A | 125.1° | 120.0° |
| C1 | C8 | C9 | H9 | 87.0° | 60.0° |
| C1 | C8 | C9 | H9A | 35.2° | 60.0° |
| C8 | C1 | N1 | HN1 | 3.4° | 121.9° |
| C1 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C2 | N2 | 179.5° | 108.8° |
| C1 | N1 | C2 | C4 | 1.5° | 71.2° |
| N1 | C1 | C7 | O1 | 97.9° | 66.8° |
| N1 | C1 | C8 | C9 | 106.6° | 61.7° |
| N1 | C1 | C7 | H7 | 142.1° | 53.7° |
| N1 | C1 | C7 | H7A | 23.8° | 172.5° |
| N1 | C1 | C8 | H8 | 13.4° | 58.3° |
| N1 | C1 | C8 | H8A | 129.2° | 178.3° |
| N1 | C2 | N2 | C4 | 178.1° | 179.9° |
| N1 | C2 | C4 | C3 | 29.8° | 57.5° |
| N1 | C2 | C4 | S1 | 149.8° | 122.6° |
| C2 | N1 | C1 | H1 | 57.2° | 176.4° |
| N1 | C2 | N2 | HN2 | 180.0° | 180.0° |
| N2 | C2 | C4 | C3 | 152.3° | 122.6° |
| N2 | C2 | C4 | S1 | 28.2° | 57.3° |
| N2 | C2 | N1 | HN1 | 0.5° | 71.1° |
| C2 | C4 | C3 | S1 | 179.6° | 179.9° |
| C2 | C4 | C3 | C6 | 179.0° | 178.4° |
| C2 | C4 | C3 | O1 | 0.1° | 3.0° |
| C2 | C4 | S1 | C5 | 179.1° | 178.8° |
| C4 | C2 | N1 | HN1 | 178.5° | 108.8° |
| C4 | C2 | N2 | HN2 | 1.9° | 0.1° |
| C4 | C3 | C6 | O1 | 179.1° | 178.5° |
| C4 | C3 | O1 | C7 | 0.4° | 61.5° |
| C3 | C4 | S1 | C5 | 0.6° | 1.1° |
| C4 | C3 | C6 | C5 | 0.3° | 1.3° |
| C4 | C3 | C6 | H6 | 179.7° | 178.8° |
| C6 | C3 | O1 | C7 | 179.4° | 116.9° |
| C6 | C3 | C4 | S1 | 0.6° | 1.5° |
| C3 | C6 | C5 | S1 | 0.1° | 0.4° |
| C3 | C6 | C5 | H6 | 180.0° | 179.9° |
| C3 | C6 | C5 | H5 | 179.8° | 179.7° |
| O1 | C3 | C4 | S1 | 179.6° | 177.1° |
| O1 | C3 | C6 | C5 | 179.4° | 177.2° |
| C3 | O1 | C7 | H7 | 173.4° | 36.1° |
| C3 | O1 | C7 | H7A | 68.3° | 154.9° |
| O1 | C3 | C6 | H6 | 0.6° | 2.7° |
| O1 | C7 | C1 | H1 | 23.9° | 172.3° |
| O1 | C7 | H7 | H7A | 121.9° | 118.8° |
| C8 | C9 | C10 | H9 | 120.0° | 119.9° |
| C8 | C9 | C10 | H9A | 117.7° | 120.0° |
| C9 | C8 | C1 | H1 | 15.5° | 56.6° |
| C9 | C8 | H8 | H8A | 125.2° | 120.0° |
| C8 | C9 | H9 | H9A | 117.9° | 120.0° |
| C8 | C9 | C10 | H10 | 29.5° | 180.0° |
| C8 | C9 | C10 | H10A | 149.5° | 60.0° |
| C8 | C9 | C10 | H10B | 90.4° | 59.9° |
| C10 | C9 | C8 | H8 | 33.0° | 60.0° |
| C10 | C9 | C8 | H8A | 82.9° | 60.0° |
| C10 | C9 | H9 | H9A | 118.0° | 120.1° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.1° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C4 | S1 | C5 | C6 | 0.4° | 0.4° |
| C4 | S1 | C5 | H5 | 179.6° | 179.5° |
| S1 | C5 | C6 | H5 | 180.0° | 179.9° |
| S1 | C5 | C6 | H6 | 179.9° | 179.6° |
| H1 | C1 | C7 | H7 | 96.1° | 67.1° |
| H1 | C1 | C7 | H7A | 145.6° | 51.7° |
| H1 | C1 | C8 | H8 | 135.6° | 176.6° |
| H1 | C1 | C8 | H8A | 108.6° | 63.4° |
| H1 | C1 | N1 | HN1 | 122.8° | 3.5° |
| H8 | C8 | C9 | H9 | 153.0° | 180.0° |
| H8 | C8 | C9 | H9A | 84.8° | 60.0° |
| H8A | C8 | C9 | H9 | 37.1° | 60.0° |
| H8A | C8 | C9 | H9A | 159.3° | 179.9° |
| H9 | C9 | C10 | H10 | 90.5° | 60.1° |
| H9 | C9 | C10 | H10A | 29.5° | 179.9° |
| H9 | C9 | C10 | H10B | 149.6° | 60.0° |
| H9A | C9 | C10 | H10 | 147.3° | 59.9° |
| H9A | C9 | C10 | H10A | 92.7° | 60.0° |
| H9A | C9 | C10 | H10B | 27.3° | 180.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
