AZM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N3 | doub | 1.32Å | 1.28Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| C1 | S2 | sing | 1.79Å | 1.69Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.39Å | 1.41Å | |
| C2 | S2 | sing | 1.74Å | 1.71Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.46Å | |
| C3 | N4 | sing | 1.35Å | 1.36Å | |
| C3 | O3 | doub | 1.21Å | 1.23Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å | |
| N1 | S1 | sing | 1.66Å | 1.58Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | N3 | sing | 1.26Å | 1.36Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| O1 | S1 | doub | 1.42Å | 1.47Å | |
| O2 | S1 | doub | 1.42Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C1 | S1 | 122.3° | 129.9° |
| N3 | C1 | S2 | 116.3° | 100.1° |
| C1 | N3 | N2 | 110.8° | 120.7° |
| S1 | C1 | S2 | 121.4° | 129.9° |
| C1 | S1 | N1 | 105.5° | 107.4° |
| C1 | S1 | O1 | 101.6° | 105.7° |
| C1 | S1 | O2 | 111.7° | 105.8° |
| C1 | S2 | C2 | 87.5° | 96.5° |
| N2 | C2 | N4 | 131.9° | 129.6° |
| N2 | C2 | S2 | 111.5° | 100.8° |
| C2 | N2 | N3 | 113.7° | 121.8° |
| N4 | C2 | S2 | 114.3° | 129.6° |
| C2 | N4 | C3 | 120.5° | 120.0° |
| C2 | N4 | HN4 | 121.4° | 120.0° |
| C4 | C3 | N4 | 119.0° | 120.0° |
| C4 | C3 | O3 | 118.4° | 120.0° |
| C3 | C4 | H41 | 119.0° | 109.6° |
| C3 | C4 | H42 | 108.8° | 109.5° |
| C3 | C4 | H43 | 108.8° | 109.5° |
| N4 | C3 | O3 | 122.6° | 120.0° |
| C3 | N4 | HN4 | 118.1° | 120.0° |
| H41 | C4 | H42 | 108.8° | 109.5° |
| H41 | C4 | H43 | 108.8° | 109.4° |
| H42 | C4 | H43 | 101.3° | 109.4° |
| S1 | N1 | HN11 | 105.5° | 120.0° |
| S1 | N1 | HN12 | 113.7° | 120.0° |
| N1 | S1 | O1 | 106.9° | 105.8° |
| N1 | S1 | O2 | 111.8° | 105.7° |
| HN11 | N1 | HN12 | 113.7° | 120.0° |
| O1 | S1 | O2 | 118.1° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C1 | S1 | S2 | 177.9° | 180.0° |
| C1 | N3 | N2 | C2 | 5.4° | 0.5° |
| N3 | C1 | S2 | C2 | 3.1° | 0.0° |
| N3 | C1 | S1 | N1 | 53.6° | 0.0° |
| N3 | C1 | S1 | O1 | 165.0° | 112.6° |
| N3 | C1 | S1 | O2 | 68.2° | 112.6° |
| S1 | C1 | S2 | C2 | 174.9° | 180.0° |
| C1 | S1 | N1 | O1 | 107.6° | 112.6° |
| C1 | S1 | N1 | O2 | 121.6° | 112.6° |
| C1 | S1 | N1 | HN11 | 180.0° | 179.9° |
| C1 | S1 | N1 | HN12 | 54.8° | 0.1° |
| S1 | C1 | N3 | N2 | 172.6° | 179.7° |
| C1 | S1 | O1 | O2 | 122.5° | 123.2° |
| C1 | S2 | C2 | N2 | 0.2° | 0.2° |
| C1 | S2 | C2 | N4 | 164.6° | 180.0° |
| S2 | C1 | S1 | N1 | 124.3° | 180.0° |
| S2 | C1 | N3 | N2 | 5.3° | 0.3° |
| S2 | C1 | S1 | O1 | 12.8° | 67.4° |
| S2 | C1 | S1 | O2 | 114.0° | 67.4° |
| N2 | C2 | N4 | S2 | 160.8° | 179.7° |
| N2 | C2 | N4 | C3 | 164.8° | 0.3° |
| N2 | C2 | N4 | HN4 | 15.2° | 179.7° |
| C2 | N4 | C3 | C4 | 168.6° | 180.0° |
| C2 | N4 | C3 | HN4 | 180.0° | 180.0° |
| C2 | N4 | C3 | O3 | 11.8° | 0.1° |
| N4 | C2 | N2 | N3 | 158.1° | 179.8° |
| S2 | C2 | N4 | C3 | 4.0° | 180.0° |
| S2 | C2 | N2 | N3 | 3.1° | 0.4° |
| S2 | C2 | N4 | HN4 | 176.0° | 0.0° |
| C4 | C3 | N4 | O3 | 179.6° | 179.9° |
| C3 | C4 | H41 | H42 | 125.2° | 120.1° |
| C3 | C4 | H41 | H43 | 125.2° | 120.0° |
| C3 | C4 | H42 | H43 | 114.5° | 120.0° |
| C4 | C3 | N4 | HN4 | 11.5° | 0.0° |
| N4 | C3 | C4 | H41 | 180.0° | 179.9° |
| N4 | C3 | C4 | H42 | 54.8° | 60.0° |
| N4 | C3 | C4 | H43 | 54.8° | 60.0° |
| O3 | C3 | C4 | H41 | 0.4° | 0.0° |
| O3 | C3 | C4 | H42 | 124.9° | 120.1° |
| O3 | C3 | C4 | H43 | 125.6° | 120.0° |
| O3 | C3 | N4 | HN4 | 168.2° | 179.9° |
| H41 | C4 | H42 | H43 | 114.5° | 119.9° |
| S1 | N1 | HN11 | HN12 | 125.2° | 179.9° |
| N1 | S1 | O1 | O2 | 127.1° | 123.1° |
| HN11 | N1 | S1 | O1 | 72.4° | 67.4° |
| HN11 | N1 | S1 | O2 | 58.4° | 67.5° |
| HN12 | N1 | S1 | O1 | 162.4° | 112.5° |
| HN12 | N1 | S1 | O2 | 66.9° | 112.7° |
