O2M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N3 | sing | 1.28Å | 1.36Å | Aromatic |
| N2 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| N1 | C6 | sing | 1.35Å | 1.33Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| C4 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| N4 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | C9 | 111.0° | 110.9° |
| N2 | N3 | C7 | 105.3° | 109.7° |
| N2 | N3 | H2 | 127.4° | 125.2° |
| N2 | C9 | C8 | 107.8° | 107.9° |
| N2 | C9 | H13 | 126.1° | 126.1° |
| N3 | C7 | C8 | 109.9° | 106.2° |
| N3 | C7 | C6 | 123.1° | 126.9° |
| C7 | N3 | H2 | 127.3° | 125.2° |
| C9 | C8 | C7 | 106.0° | 105.3° |
| C9 | C8 | H6 | 127.0° | 127.3° |
| C8 | C9 | H13 | 126.1° | 126.0° |
| C5 | N1 | C6 | 120.8° | 120.0° |
| N1 | C5 | C4 | 111.5° | 109.5° |
| C5 | N1 | H1 | 119.6° | 120.1° |
| N1 | C5 | H4 | 108.9° | 109.6° |
| N1 | C5 | H5 | 108.9° | 109.5° |
| N1 | C6 | C7 | 117.4° | 120.0° |
| N1 | C6 | O1 | 122.1° | 120.0° |
| C6 | N1 | H1 | 119.6° | 120.0° |
| C8 | C7 | C6 | 127.0° | 126.9° |
| C7 | C8 | H6 | 127.0° | 127.3° |
| C7 | C6 | O1 | 120.3° | 120.0° |
| C5 | C4 | N4 | 123.4° | 124.9° |
| C5 | C4 | S1 | 122.7° | 124.9° |
| C4 | C5 | H4 | 109.0° | 109.4° |
| C4 | C5 | H5 | 109.0° | 109.4° |
| N4 | C4 | S1 | 113.9° | 110.2° |
| C4 | N4 | C2 | 110.9° | 117.1° |
| C4 | S1 | C3 | 89.4° | 90.3° |
| N4 | C2 | C3 | 114.3° | 114.5° |
| N4 | C2 | C1 | 119.4° | 122.7° |
| S1 | C3 | C2 | 110.1° | 107.9° |
| S1 | C3 | H11 | 124.9° | 126.1° |
| C3 | C2 | C1 | 126.3° | 122.8° |
| C2 | C3 | H11 | 124.9° | 126.0° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N3 | C7 | H2 | 180.0° | 179.8° |
| N3 | N2 | C9 | C8 | 0.2° | 0.4° |
| N2 | N3 | C7 | C8 | 0.2° | 0.2° |
| N2 | N3 | C7 | C6 | 178.6° | 179.7° |
| N3 | N2 | C9 | H13 | 179.8° | 179.9° |
| C9 | N2 | N3 | C7 | 0.2° | 0.4° |
| N2 | C9 | C8 | H13 | 180.0° | 179.7° |
| N2 | C9 | C8 | C7 | 0.0° | 0.3° |
| C9 | N2 | N3 | H2 | 179.7° | 179.8° |
| N2 | C9 | C8 | H6 | 179.9° | 179.8° |
| N3 | C7 | C8 | C9 | 0.1° | 0.1° |
| N3 | C7 | C6 | N1 | 11.3° | 0.0° |
| N3 | C7 | C8 | C6 | 178.3° | 179.9° |
| N3 | C7 | C6 | O1 | 172.8° | 179.9° |
| N3 | C7 | C8 | H6 | 179.9° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 178.4° | 180.0° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | C7 | 165.6° | 180.0° |
| N1 | C5 | C4 | H4 | 120.3° | 120.1° |
| N1 | C5 | C4 | H5 | 120.3° | 120.0° |
| C5 | N1 | C6 | O1 | 10.2° | 0.0° |
| N1 | C5 | C4 | N4 | 174.5° | 90.0° |
| N1 | C5 | C4 | S1 | 5.5° | 90.2° |
| N1 | C5 | H4 | H5 | 119.0° | 120.1° |
| N1 | C6 | C7 | C8 | 166.8° | 180.0° |
| N1 | C6 | C7 | O1 | 176.0° | 180.0° |
| C6 | N1 | C5 | C4 | 93.5° | 180.0° |
| C6 | N1 | C5 | H4 | 146.2° | 60.0° |
| C6 | N1 | C5 | H5 | 26.8° | 60.0° |
| C8 | C7 | C6 | O1 | 9.2° | 0.0° |
| C8 | C7 | N3 | H2 | 179.8° | 180.0° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C7 | C6 | N1 | H1 | 14.4° | 0.3° |
| C6 | C7 | N3 | H2 | 1.4° | 0.0° |
| C6 | C7 | C8 | H6 | 1.6° | 0.0° |
| C5 | C4 | N4 | S1 | 179.9° | 179.8° |
| C5 | C4 | N4 | C2 | 177.2° | 179.8° |
| C5 | C4 | S1 | C3 | 176.5° | 179.8° |
| C4 | C5 | N1 | H1 | 86.5° | 0.3° |
| C4 | C5 | H4 | H5 | 119.1° | 119.9° |
| O1 | C6 | N1 | H1 | 169.8° | 179.7° |
| N4 | C4 | S1 | C3 | 3.6° | 0.0° |
| C4 | N4 | C2 | C3 | 10.1° | 0.0° |
| C4 | N4 | C2 | C1 | 169.1° | 180.0° |
| N4 | C4 | C5 | H4 | 65.1° | 30.1° |
| N4 | C4 | C5 | H5 | 54.3° | 150.0° |
| S1 | C4 | N4 | C2 | 2.8° | 0.0° |
| C4 | S1 | C3 | C2 | 9.0° | 0.0° |
| S1 | C4 | C5 | H4 | 114.8° | 149.7° |
| S1 | C4 | C5 | H5 | 125.8° | 29.7° |
| C4 | S1 | C3 | H11 | 171.0° | 180.0° |
| N4 | C2 | C3 | S1 | 12.7° | 0.1° |
| N4 | C2 | C3 | C1 | 179.1° | 179.9° |
| N4 | C2 | C1 | H7 | 0.0° | 90.0° |
| N4 | C2 | C1 | H8 | 120.0° | 29.9° |
| N4 | C2 | C1 | H9 | 120.0° | 150.0° |
| N4 | C2 | C3 | H11 | 167.4° | 180.0° |
| S1 | C3 | C2 | H11 | 180.0° | 180.0° |
| S1 | C3 | C2 | C1 | 166.4° | 180.0° |
| C3 | C2 | C1 | H7 | 179.0° | 90.1° |
| C3 | C2 | C1 | H8 | 60.9° | 150.0° |
| C3 | C2 | C1 | H9 | 59.0° | 29.9° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 13.6° | 0.1° |
| H1 | N1 | C5 | H4 | 33.8° | 119.7° |
| H1 | N1 | C5 | H5 | 153.2° | 120.3° |
| H6 | C8 | C9 | H13 | 0.0° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
