8MZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | sing | 1.38Å | 1.35Å | |
| C8 | N | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.74Å | Aromatic |
| N | C6 | sing | 1.33Å | 1.39Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.72Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.39Å | 1.39Å | |
| N2 | C9 | sing | 1.35Å | 1.36Å | |
| C5 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C9 | O | doub | 1.22Å | 1.23Å | |
| C9 | N3 | sing | 1.35Å | 1.39Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.40Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C8 | N | 124.4° | 125.3° |
| N1 | C8 | S | 120.7° | 125.3° |
| C8 | N1 | H2 | 109.5° | 120.0° |
| C8 | N1 | H3 | 109.5° | 120.0° |
| N | C8 | S | 114.8° | 109.4° |
| C8 | N | C6 | 110.6° | 116.9° |
| C8 | S | C7 | 88.8° | 90.1° |
| N | C6 | C7 | 114.8° | 115.3° |
| N | C6 | C5 | 118.3° | 122.3° |
| S | C7 | C6 | 110.9° | 108.3° |
| S | C7 | H4 | 124.5° | 125.8° |
| C7 | C6 | C5 | 126.8° | 122.3° |
| C6 | C7 | H4 | 124.5° | 125.9° |
| C6 | C5 | C4 | 119.5° | 120.0° |
| C6 | C5 | C | 120.9° | 120.0° |
| C5 | C4 | C3 | 119.3° | 119.7° |
| C4 | C5 | C | 119.5° | 120.0° |
| C5 | C4 | H1 | 120.4° | 120.2° |
| C4 | C3 | N2 | 132.1° | 133.2° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C3 | C4 | H1 | 120.4° | 120.1° |
| C3 | N2 | C9 | 111.5° | 108.4° |
| N2 | C3 | C2 | 107.0° | 106.7° |
| C3 | N2 | H5 | 124.3° | 125.8° |
| N2 | C9 | O | 127.3° | 125.1° |
| N2 | C9 | N3 | 104.5° | 109.7° |
| C9 | N2 | H5 | 124.3° | 125.8° |
| C5 | C | C1 | 121.1° | 120.2° |
| C5 | C | H8 | 119.5° | 119.9° |
| C3 | C2 | N3 | 106.5° | 106.8° |
| C3 | C2 | C1 | 120.9° | 120.1° |
| O | C9 | N3 | 128.2° | 125.2° |
| C9 | N3 | C2 | 110.5° | 108.4° |
| C9 | N3 | H6 | 124.8° | 125.8° |
| C | C1 | C2 | 118.4° | 120.0° |
| C | C1 | H7 | 120.8° | 120.0° |
| C1 | C | H8 | 119.4° | 120.0° |
| N3 | C2 | C1 | 132.6° | 133.2° |
| C2 | N3 | H6 | 124.8° | 125.8° |
| C2 | C1 | H7 | 120.8° | 120.0° |
| H2 | N1 | H3 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | N | S | 178.7° | 179.8° |
| N1 | C8 | N | C6 | 178.2° | 180.0° |
| N1 | C8 | S | C7 | 178.7° | 179.9° |
| C8 | N1 | H2 | H3 | 120.0° | 180.0° |
| N | C8 | S | C7 | 0.1° | 0.3° |
| C8 | N | C6 | C7 | 0.9° | 0.0° |
| C8 | N | C6 | C5 | 175.8° | 179.8° |
| N | C8 | N1 | H2 | 0.0° | 0.1° |
| N | C8 | N1 | H3 | 120.0° | 179.9° |
| S | C8 | N | C6 | 0.5° | 0.3° |
| C8 | S | C7 | C6 | 0.4° | 0.3° |
| S | C8 | N1 | H2 | 178.6° | 179.7° |
| S | C8 | N1 | H3 | 61.4° | 0.3° |
| C8 | S | C7 | H4 | 179.6° | 179.6° |
| N | C6 | C7 | S | 0.8° | 0.2° |
| N | C6 | C7 | C5 | 176.3° | 179.8° |
| N | C6 | C5 | C4 | 11.4° | 0.2° |
| N | C6 | C5 | C | 165.2° | 179.8° |
| N | C6 | C7 | H4 | 179.2° | 179.7° |
| S | C7 | C6 | H4 | 180.0° | 180.0° |
| S | C7 | C6 | C5 | 175.5° | 180.0° |
| C7 | C6 | C5 | C4 | 172.4° | 180.0° |
| C7 | C6 | C5 | C | 11.0° | 0.0° |
| C6 | C5 | C4 | C | 176.7° | 180.0° |
| C6 | C5 | C4 | C3 | 175.9° | 180.0° |
| C6 | C5 | C | C1 | 175.2° | 179.9° |
| C6 | C5 | C4 | H1 | 4.1° | 0.3° |
| C5 | C6 | C7 | H4 | 4.5° | 0.1° |
| C6 | C5 | C | H8 | 4.8° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | N2 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C4 | C5 | C | C1 | 1.4° | 0.0° |
| C4 | C5 | C | H8 | 178.5° | 180.0° |
| C4 | C3 | N2 | C2 | 178.9° | 179.9° |
| C4 | C3 | N2 | C9 | 177.4° | 179.9° |
| C3 | C4 | C5 | C | 0.8° | 0.0° |
| C4 | C3 | C2 | N3 | 178.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.6° | 0.0° |
| C4 | C3 | N2 | H5 | 2.6° | 0.1° |
| C3 | N2 | C9 | H5 | 180.0° | 179.9° |
| C3 | N2 | C9 | O | 176.4° | 179.9° |
| C3 | N2 | C9 | N3 | 1.3° | 0.0° |
| N2 | C3 | C2 | N3 | 1.0° | 0.1° |
| N2 | C3 | C2 | C1 | 179.4° | 180.0° |
| N2 | C3 | C4 | H1 | 0.6° | 0.3° |
| C9 | N2 | C3 | C2 | 1.5° | 0.0° |
| N2 | C9 | O | N3 | 177.2° | 179.9° |
| N2 | C9 | N3 | C2 | 0.6° | 0.1° |
| N2 | C9 | N3 | H6 | 179.4° | 180.0° |
| C5 | C | C1 | H8 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 0.6° | 0.0° |
| C | C5 | C4 | H1 | 179.2° | 179.7° |
| C5 | C | C1 | H7 | 179.4° | 180.0° |
| C3 | C2 | N3 | C9 | 0.3° | 0.1° |
| C3 | C2 | C1 | C | 1.0° | 0.0° |
| C3 | C2 | N3 | C1 | 179.5° | 179.9° |
| C2 | C3 | C4 | H1 | 179.3° | 179.8° |
| C2 | C3 | N2 | H5 | 178.5° | 179.9° |
| C3 | C2 | N3 | H6 | 179.8° | 180.0° |
| C3 | C2 | C1 | H7 | 179.0° | 180.0° |
| O | C9 | N3 | C2 | 177.0° | 180.0° |
| O | C9 | N2 | H5 | 3.6° | 0.2° |
| O | C9 | N3 | H6 | 3.0° | 0.1° |
| C9 | N3 | C2 | H6 | 180.0° | 179.9° |
| C9 | N3 | C2 | C1 | 179.8° | 180.0° |
| N3 | C9 | N2 | H5 | 178.7° | 179.9° |
| C | C1 | C2 | N3 | 178.5° | 179.9° |
| C | C1 | C2 | H7 | 180.0° | 180.0° |
| N3 | C2 | C1 | H7 | 1.5° | 0.1° |
| C1 | C2 | N3 | H6 | 0.2° | 0.0° |
| C2 | C1 | C | H8 | 179.4° | 180.0° |
| H7 | C1 | C | H8 | 0.6° | 0.0° |
