MZO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAM | sing | 1.43Å | 1.43Å | |
| OAM | CAP | sing | 1.36Å | 1.35Å | |
| CAP | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAF | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | N6 | sing | 1.40Å | 1.34Å | |
| N6 | C6 | sing | 1.38Å | 1.34Å | |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAM | CAP | 109.3° | 117.0° |
| OAM | CAA | HAA | 109.5° | 109.4° |
| OAM | CAA | HAAA | 109.4° | 109.5° |
| OAM | CAA | HAAB | 109.5° | 109.4° |
| OAM | CAP | CAG | 118.6° | 120.0° |
| OAM | CAP | CAF | 120.7° | 120.0° |
| CAG | CAP | CAF | 120.7° | 120.0° |
| CAP | CAG | CAO | 119.6° | 119.8° |
| CAP | CAG | HAG | 120.2° | 120.1° |
| CAP | CAF | CAC | 119.9° | 120.1° |
| CAP | CAF | HAF | 120.1° | 120.0° |
| CAG | CAO | CAE | 119.5° | 119.9° |
| CAG | CAO | N6 | 118.0° | 120.0° |
| CAO | CAG | HAG | 120.2° | 120.1° |
| CAF | CAC | CAE | 119.2° | 120.1° |
| CAC | CAF | HAF | 120.0° | 119.9° |
| CAF | CAC | HAC | 120.4° | 119.9° |
| CAC | CAE | CAO | 121.0° | 120.0° |
| CAE | CAC | HAC | 120.4° | 120.0° |
| CAC | CAE | HAE | 119.5° | 120.0° |
| CAE | CAO | N6 | 122.5° | 120.1° |
| CAO | CAE | HAE | 119.5° | 120.0° |
| CAO | N6 | C6 | 126.4° | 120.0° |
| CAO | N6 | HN6 | 116.8° | 120.0° |
| N6 | C6 | C5 | 118.6° | 120.8° |
| N6 | C6 | N1 | 122.6° | 120.8° |
| C6 | N6 | HN6 | 116.8° | 120.0° |
| C5 | C6 | N1 | 118.8° | 118.4° |
| C6 | C5 | N7 | 134.1° | 134.6° |
| C6 | C5 | C4 | 118.3° | 118.2° |
| C6 | N1 | C2 | 121.2° | 121.2° |
| N7 | C5 | C4 | 107.7° | 107.1° |
| C5 | N7 | C8 | 108.0° | 109.4° |
| C5 | C4 | N9 | 106.7° | 106.0° |
| C5 | C4 | N3 | 119.7° | 119.1° |
| N7 | C8 | N9 | 109.0° | 110.0° |
| N7 | C8 | H8 | 125.5° | 125.1° |
| C8 | N9 | C4 | 108.7° | 107.4° |
| N9 | C8 | H8 | 125.5° | 125.0° |
| C8 | N9 | HN9 | 125.6° | 126.3° |
| N9 | C4 | N3 | 133.6° | 134.9° |
| C4 | N9 | HN9 | 125.7° | 126.2° |
| C4 | N3 | C2 | 120.9° | 120.7° |
| N3 | C2 | N1 | 121.1° | 122.4° |
| N3 | C2 | H2 | 119.5° | 118.8° |
| N1 | C2 | H2 | 119.5° | 118.8° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAM | CAP | CAG | 137.0° | 180.0° |
| CAA | OAM | CAP | CAF | 44.5° | 0.3° |
| OAM | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAM | CAA | HAA | HAAB | 120.0° | 119.9° |
| OAM | CAA | HAAA | HAAB | 120.0° | 120.0° |
| OAM | CAP | CAG | CAF | 178.5° | 179.8° |
| OAM | CAP | CAG | CAO | 179.6° | 180.0° |
| OAM | CAP | CAF | CAC | 179.7° | 180.0° |
| CAP | OAM | CAA | HAA | 81.0° | 60.1° |
| CAP | OAM | CAA | HAAA | 159.0° | 60.0° |
| CAP | OAM | CAA | HAAB | 39.0° | 180.0° |
| OAM | CAP | CAG | HAG | 0.4° | 0.0° |
| OAM | CAP | CAF | HAF | 0.3° | 0.1° |
| CAP | CAG | CAO | HAG | 180.0° | 180.0° |
| CAG | CAP | CAF | CAC | 1.3° | 0.3° |
| CAP | CAG | CAO | CAE | 0.8° | 0.0° |
| CAP | CAG | CAO | N6 | 178.8° | 180.0° |
| CAG | CAP | CAF | HAF | 178.7° | 179.8° |
| CAF | CAP | CAG | CAO | 1.1° | 0.2° |
| CAP | CAF | CAC | HAF | 180.0° | 179.9° |
| CAP | CAF | CAC | CAE | 1.1° | 0.1° |
| CAF | CAP | CAG | HAG | 178.9° | 179.8° |
| CAP | CAF | CAC | HAC | 178.8° | 180.0° |
| CAG | CAO | CAE | CAC | 0.7° | 0.3° |
| CAG | CAO | CAE | N6 | 179.6° | 180.0° |
| CAG | CAO | N6 | C6 | 158.3° | 32.9° |
| CAG | CAO | CAE | HAE | 179.3° | 180.0° |
| CAG | CAO | N6 | HN6 | 21.7° | 147.1° |
| CAF | CAC | CAE | HAC | 180.0° | 179.9° |
| CAF | CAC | CAE | CAO | 0.9° | 0.2° |
| CAF | CAC | CAE | HAE | 179.1° | 180.0° |
| CAC | CAE | CAO | HAE | 180.0° | 179.8° |
| CAC | CAE | CAO | N6 | 178.9° | 179.8° |
| CAE | CAC | CAF | HAF | 178.9° | 180.0° |
| CAE | CAO | N6 | C6 | 22.1° | 147.1° |
| CAE | CAO | CAG | HAG | 179.2° | 180.0° |
| CAO | CAE | CAC | HAC | 179.1° | 179.7° |
| CAE | CAO | N6 | HN6 | 157.9° | 32.9° |
| CAO | N6 | C6 | HN6 | 180.0° | 180.0° |
| CAO | N6 | C6 | C5 | 157.6° | 174.5° |
| CAO | N6 | C6 | N1 | 22.5° | 5.2° |
| N6 | CAO | CAG | HAG | 1.2° | 0.0° |
| N6 | CAO | CAE | HAE | 1.1° | 0.0° |
| N6 | C6 | C5 | N1 | 179.9° | 179.7° |
| N6 | C6 | C5 | N7 | 0.3° | 0.0° |
| N6 | C6 | C5 | C4 | 179.6° | 180.0° |
| N6 | C6 | N1 | C2 | 179.1° | 179.8° |
| C6 | C5 | N7 | C4 | 179.9° | 180.0° |
| C6 | C5 | N7 | C8 | 179.6° | 180.0° |
| C6 | C5 | C4 | N9 | 179.5° | 180.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.0° |
| C5 | C6 | N1 | C2 | 1.0° | 0.5° |
| C5 | C6 | N6 | HN6 | 22.4° | 5.6° |
| N1 | C6 | C5 | N7 | 179.6° | 179.7° |
| N1 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | N1 | C2 | N3 | 1.0° | 0.5° |
| N1 | C6 | N6 | HN6 | 157.5° | 174.8° |
| C6 | N1 | C2 | H2 | 179.1° | 179.7° |
| C5 | N7 | C8 | N9 | 0.2° | 0.1° |
| N7 | C5 | C4 | N9 | 0.4° | 0.0° |
| N7 | C5 | C4 | N3 | 179.9° | 179.9° |
| C5 | N7 | C8 | H8 | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.4° | 0.0° |
| C5 | C4 | N9 | C8 | 0.3° | 0.0° |
| C5 | C4 | N9 | N3 | 179.4° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C5 | C4 | N9 | HN9 | 179.7° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C4 | 0.1° | 0.0° |
| N7 | C8 | N9 | HN9 | 179.9° | 179.9° |
| C8 | N9 | C4 | HN9 | 180.0° | 179.9° |
| C8 | N9 | C4 | N3 | 179.7° | 180.0° |
| N9 | C4 | N3 | C2 | 179.4° | 180.0° |
| C4 | N9 | C8 | H8 | 179.9° | 180.0° |
| C4 | N3 | C2 | N1 | 0.4° | 0.3° |
| N3 | C4 | N9 | HN9 | 0.2° | 0.1° |
| C4 | N3 | C2 | H2 | 179.6° | 180.0° |
| N3 | C2 | N1 | H2 | 180.0° | 179.7° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAF | CAF | CAC | HAC | 1.2° | 0.1° |
| HAC | CAC | CAE | HAE | 0.9° | 0.1° |
| H8 | C8 | N9 | HN9 | 0.1° | 0.1° |
