MNB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | C10 | sing | 1.48Å | 1.39Å | |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | N7 | sing | 1.34Å | 1.46Å | |
| C3 | C4 | sing | 1.36Å | 1.43Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | S5 | sing | 1.76Å | 1.83Å | |
| S5 | HS5 | sing | 1.41Å | 0.95Å | |
| C10 | O12 | sing | 1.35Å | 1.25Å | |
| C10 | O11 | doub | 1.21Å | 1.27Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| N7 | O9 | doub | 1.42Å | 1.38Å | |
| N7 | O8 | sing | 1.22Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 120.1° | 119.9° |
| C1 | C6 | HC6 | 120.6° | 120.1° |
| C6 | C1 | C2 | 119.7° | 119.5° |
| C6 | C1 | C10 | 119.9° | 120.2° |
| C5 | C6 | HC6 | 119.3° | 120.1° |
| C6 | C5 | C4 | 119.7° | 120.4° |
| C6 | C5 | S5 | 120.5° | 119.9° |
| C2 | C1 | C10 | 120.4° | 120.3° |
| C1 | C2 | C3 | 120.8° | 119.7° |
| C1 | C2 | N7 | 120.3° | 120.2° |
| C1 | C10 | O12 | 118.5° | 120.0° |
| C1 | C10 | O11 | 120.3° | 119.9° |
| C3 | C2 | N7 | 118.9° | 120.2° |
| C2 | C3 | C4 | 118.9° | 120.1° |
| C2 | C3 | HC3 | 119.5° | 120.0° |
| C2 | N7 | O9 | 122.5° | 120.0° |
| C2 | N7 | O8 | 122.3° | 120.0° |
| C4 | C3 | HC3 | 121.6° | 119.8° |
| C3 | C4 | C5 | 120.8° | 120.5° |
| C3 | C4 | HC4 | 120.4° | 119.7° |
| C5 | C4 | HC4 | 118.8° | 119.8° |
| C4 | C5 | S5 | 119.8° | 119.7° |
| C5 | S5 | HS5 | 120.5° | 100.0° |
| O12 | C10 | O11 | 121.2° | 120.0° |
| C10 | O12 | H12 | 118.4° | 120.0° |
| O9 | N7 | O8 | 115.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | HC6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C10 | 178.8° | 179.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | N7 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | S5 | 179.1° | 180.0° |
| C6 | C1 | C10 | O12 | 104.3° | 36.2° |
| C6 | C1 | C10 | O11 | 76.4° | 143.8° |
| C5 | C6 | C1 | C2 | 0.3° | 0.2° |
| C5 | C6 | C1 | C10 | 178.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | S5 | 179.3° | 180.0° |
| C6 | C5 | C4 | HC4 | 180.0° | 180.0° |
| C6 | C5 | S5 | HS5 | 180.0° | 90.0° |
| HC6 | C6 | C1 | C2 | 179.7° | 179.8° |
| HC6 | C6 | C1 | C10 | 1.5° | 0.0° |
| HC6 | C6 | C5 | C4 | 179.8° | 179.9° |
| HC6 | C6 | C5 | S5 | 0.9° | 0.0° |
| C1 | C2 | C3 | N7 | 179.6° | 179.6° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C1 | C2 | C3 | HC3 | 179.9° | 179.8° |
| C2 | C1 | C10 | O12 | 76.9° | 143.6° |
| C2 | C1 | C10 | O11 | 102.4° | 36.4° |
| C1 | C2 | N7 | O9 | 72.8° | 139.4° |
| C1 | C2 | N7 | O8 | 106.5° | 40.7° |
| C10 | C1 | C2 | C3 | 178.6° | 179.7° |
| C10 | C1 | C2 | N7 | 1.0° | 0.2° |
| C1 | C10 | O12 | O11 | 179.3° | 179.9° |
| C1 | C10 | O12 | H12 | 180.0° | 180.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | HC4 | 179.8° | 179.7° |
| C3 | C2 | N7 | O9 | 107.6° | 40.1° |
| C3 | C2 | N7 | O8 | 73.1° | 139.8° |
| N7 | C2 | C3 | C4 | 179.5° | 180.0° |
| N7 | C2 | C3 | HC3 | 0.5° | 0.3° |
| C2 | N7 | O9 | O8 | 179.4° | 179.9° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.9° |
| C3 | C4 | C5 | S5 | 179.3° | 180.0° |
| HC3 | C3 | C4 | C5 | 179.8° | 179.9° |
| HC3 | C3 | C4 | HC4 | 0.2° | 0.0° |
| C4 | C5 | S5 | HS5 | 0.7° | 90.0° |
| HC4 | C4 | C5 | S5 | 0.7° | 0.1° |
| O11 | C10 | O12 | H12 | 0.7° | 0.0° |
