J4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | C8 | doub | 1.29Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.41Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.42Å | |
| C5 | N2 | sing | 1.47Å | 1.42Å | |
| C6 | C7 | doub | 1.34Å | 1.35Å | Aromatic |
| C7 | S2 | sing | 1.76Å | 1.63Å | Aromatic |
| C8 | S2 | sing | 1.71Å | 1.65Å | Aromatic |
| C1 | S1 | sing | 1.81Å | 1.78Å | |
| S1 | O1 | doub | 1.42Å | 1.51Å | |
| S1 | O2 | doub | 1.42Å | 1.52Å | |
| S1 | C2 | sing | 1.76Å | 1.79Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | C6 | sing | 1.32Å | 1.73Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 108.8° | 109.3° |
| N1 | C2 | S1 | 124.2° | 125.7° |
| N1 | C2 | N2 | 109.9° | 108.7° |
| N1 | C3 | C4 | 106.1° | 108.0° |
| N1 | C3 | H13 | 127.0° | 126.0° |
| N3 | C8 | S2 | 105.8° | 110.1° |
| N3 | C8 | H8 | 127.1° | 124.9° |
| C8 | N3 | C6 | 105.4° | 117.2° |
| C3 | C4 | N2 | 107.3° | 106.8° |
| C3 | C4 | H2 | 126.3° | 126.7° |
| C4 | C3 | H13 | 126.9° | 126.0° |
| C4 | N2 | C5 | 125.8° | 126.4° |
| C4 | N2 | C2 | 107.8° | 107.2° |
| N2 | C4 | H2 | 126.3° | 126.5° |
| C6 | C5 | N2 | 109.0° | 109.5° |
| C5 | C6 | C7 | 110.4° | 122.8° |
| C6 | C5 | H3 | 109.6° | 109.5° |
| C6 | C5 | H4 | 109.6° | 109.5° |
| C5 | C6 | N3 | 110.9° | 122.8° |
| C5 | N2 | C2 | 126.4° | 126.4° |
| N2 | C5 | H3 | 109.6° | 109.5° |
| N2 | C5 | H4 | 109.6° | 109.4° |
| C6 | C7 | S2 | 105.3° | 107.9° |
| C6 | C7 | H6 | 127.3° | 126.0° |
| C7 | C6 | N3 | 105.6° | 114.5° |
| C7 | S2 | C8 | 105.1° | 90.3° |
| S2 | C7 | H6 | 127.3° | 126.0° |
| S2 | C8 | H8 | 127.1° | 124.9° |
| C1 | S1 | O1 | 109.6° | 110.5° |
| C1 | S1 | O2 | 108.3° | 110.5° |
| C1 | S1 | C2 | 108.3° | 104.5° |
| S1 | C1 | H10 | 109.5° | 109.5° |
| S1 | C1 | H11 | 109.5° | 109.5° |
| S1 | C1 | H12 | 109.5° | 109.5° |
| O1 | S1 | O2 | 110.6° | 121.0° |
| O1 | S1 | C2 | 109.6° | 104.3° |
| O2 | S1 | C2 | 110.4° | 104.3° |
| S1 | C2 | N2 | 125.9° | 125.7° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C4 | 0.2° | 0.0° |
| N1 | C2 | N2 | C4 | 0.1° | 0.0° |
| N1 | C2 | N2 | C5 | 179.7° | 180.0° |
| N1 | C2 | S1 | C1 | 7.6° | 96.6° |
| N1 | C2 | S1 | O1 | 112.0° | 19.4° |
| N1 | C2 | S1 | O2 | 125.9° | 147.3° |
| N1 | C2 | S1 | N2 | 179.8° | 180.0° |
| C2 | N1 | C3 | H13 | 179.8° | 180.0° |
| N1 | C3 | C4 | H13 | 180.0° | 179.9° |
| N1 | C3 | C4 | N2 | 0.2° | 0.0° |
| C3 | N1 | C2 | S1 | 180.0° | 180.0° |
| C3 | N1 | C2 | N2 | 0.2° | 0.0° |
| N1 | C3 | C4 | H2 | 179.8° | 180.0° |
| C8 | N3 | C6 | C5 | 158.5° | 180.0° |
| C8 | N3 | C6 | C7 | 38.9° | 0.0° |
| N3 | C8 | S2 | C7 | 11.9° | 0.0° |
| N3 | C8 | S2 | H8 | 180.0° | 180.0° |
| C3 | C4 | N2 | H2 | 180.0° | 180.0° |
| C3 | C4 | N2 | C5 | 179.8° | 179.9° |
| C3 | C4 | N2 | C2 | 0.1° | 0.0° |
| C4 | N2 | C5 | C6 | 41.7° | 92.5° |
| C4 | N2 | C5 | C2 | 179.7° | 179.9° |
| C4 | N2 | C2 | S1 | 179.9° | 180.0° |
| C4 | N2 | C5 | H3 | 78.2° | 27.6° |
| C4 | N2 | C5 | H4 | 161.7° | 147.5° |
| N2 | C4 | C3 | H13 | 179.8° | 179.9° |
| C6 | C5 | N2 | H3 | 119.9° | 120.1° |
| C6 | C5 | N2 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | N3 | 120.0° | 180.0° |
| C5 | C6 | C7 | S2 | 148.5° | 180.0° |
| C6 | C5 | N2 | C2 | 137.9° | 87.4° |
| C6 | C5 | H3 | H4 | 120.2° | 120.0° |
| C5 | C6 | C7 | H6 | 31.6° | 0.0° |
| N2 | C5 | C6 | C7 | 74.1° | 125.2° |
| C5 | N2 | C2 | S1 | 0.2° | 0.1° |
| C5 | N2 | C4 | H2 | 0.2° | 0.1° |
| N2 | C5 | H3 | H4 | 120.2° | 119.9° |
| N2 | C5 | C6 | N3 | 169.1° | 54.8° |
| C6 | C7 | S2 | H6 | 180.0° | 180.0° |
| C6 | C7 | S2 | C8 | 13.7° | 0.0° |
| C7 | C6 | C5 | H3 | 166.0° | 114.8° |
| C7 | C6 | C5 | H4 | 45.8° | 5.3° |
| C7 | S2 | C8 | H8 | 168.1° | 180.0° |
| S2 | C7 | C6 | N3 | 28.5° | 0.0° |
| C8 | S2 | C7 | H6 | 166.3° | 180.0° |
| S2 | C8 | N3 | C6 | 27.3° | 0.0° |
| C1 | S1 | O1 | O2 | 119.3° | 131.4° |
| C1 | S1 | O1 | C2 | 118.7° | 111.7° |
| C1 | S1 | O2 | C2 | 118.4° | 111.8° |
| C1 | S1 | C2 | N2 | 172.2° | 83.4° |
| S1 | C1 | H10 | H11 | 120.0° | 119.9° |
| S1 | C1 | H10 | H12 | 120.0° | 120.0° |
| S1 | C1 | H11 | H12 | 120.0° | 120.1° |
| O1 | S1 | O2 | C2 | 121.5° | 116.8° |
| O1 | S1 | C2 | N2 | 68.2° | 160.6° |
| O1 | S1 | C1 | H10 | 180.0° | 56.2° |
| O1 | S1 | C1 | H11 | 60.0° | 176.1° |
| O1 | S1 | C1 | H12 | 60.0° | 63.8° |
| O2 | S1 | C2 | N2 | 53.9° | 32.7° |
| O2 | S1 | C1 | H10 | 59.3° | 167.1° |
| O2 | S1 | C1 | H11 | 179.2° | 47.2° |
| O2 | S1 | C1 | H12 | 60.8° | 72.9° |
| C2 | S1 | C1 | H10 | 60.5° | 55.4° |
| C2 | S1 | C1 | H11 | 59.5° | 64.5° |
| C2 | S1 | C1 | H12 | 179.5° | 175.4° |
| C2 | N2 | C4 | H2 | 179.9° | 180.0° |
| C2 | N2 | C5 | H3 | 102.1° | 152.5° |
| C2 | N2 | C5 | H4 | 18.0° | 32.6° |
| H2 | C4 | C3 | H13 | 0.2° | 0.0° |
| H3 | C5 | C6 | N3 | 49.2° | 65.2° |
| H4 | C5 | C6 | N3 | 71.0° | 174.8° |
| H6 | C7 | C6 | N3 | 151.5° | 180.0° |
| H8 | C8 | N3 | C6 | 152.8° | 179.9° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
