SOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.56Å | |
| C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | N11 | sing | 1.40Å | 1.36Å | |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N11 | HNB1 | sing | 0.97Å | 1.02Å | |
| N11 | HNB2 | sing | 0.97Å | 1.02Å | |
| C12 | O1 | sing | 1.43Å | 1.42Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C3 | C4 | C12 | 121.1° | 120.0° |
| C4 | C3 | C2 | 120.0° | 119.8° |
| C4 | C3 | N11 | 120.5° | 120.1° |
| C5 | C4 | C12 | 119.5° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C4 | C12 | O1 | 126.5° | 109.5° |
| C4 | C12 | H121 | 106.2° | 109.5° |
| C4 | C12 | H122 | 106.2° | 109.5° |
| C2 | C3 | N11 | 119.5° | 120.1° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.1° |
| C3 | N11 | HNB1 | 120.5° | 120.0° |
| C3 | N11 | HNB2 | 108.2° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.2° |
| C1 | C6 | H6 | 119.6° | 119.9° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.5° | 119.9° |
| HNB1 | N11 | HNB2 | 108.2° | 120.0° |
| O1 | C12 | H121 | 106.2° | 109.4° |
| O1 | C12 | H122 | 106.2° | 109.5° |
| C12 | O1 | HO1 | 126.5° | 106.9° |
| H121 | C12 | H122 | 103.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | C12 | 179.3° | 179.5° |
| C4 | C3 | C2 | N11 | 179.9° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.3° |
| C4 | C3 | C2 | H2 | 179.7° | 179.8° |
| C3 | C4 | C5 | C6 | 0.5° | 0.5° |
| C3 | C4 | C5 | H5 | 179.5° | 179.8° |
| C4 | C3 | N11 | HNB1 | 180.0° | 179.7° |
| C4 | C3 | N11 | HNB2 | 54.8° | 0.6° |
| C3 | C4 | C12 | O1 | 4.1° | 179.5° |
| C3 | C4 | C12 | H121 | 121.2° | 60.5° |
| C3 | C4 | C12 | H122 | 129.3° | 59.5° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C5 | C4 | C3 | N11 | 179.7° | 179.8° |
| C4 | C5 | C6 | C1 | 0.5° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.5° | 179.8° |
| C5 | C4 | C12 | O1 | 176.6° | 0.1° |
| C5 | C4 | C12 | H121 | 58.1° | 120.0° |
| C5 | C4 | C12 | H122 | 51.4° | 120.0° |
| C12 | C4 | C3 | C2 | 179.4° | 180.0° |
| C12 | C4 | C3 | N11 | 0.4° | 0.3° |
| C12 | C4 | C5 | C6 | 179.8° | 180.0° |
| C12 | C4 | C5 | H5 | 0.2° | 0.3° |
| C4 | C12 | O1 | H121 | 125.3° | 120.0° |
| C4 | C12 | O1 | H122 | 125.2° | 120.1° |
| C4 | C12 | H121 | H122 | 111.6° | 120.0° |
| C4 | C12 | O1 | HO1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | N11 | HNB1 | 0.2° | 0.0° |
| C2 | C3 | N11 | HNB2 | 125.4° | 179.7° |
| N11 | C3 | C2 | C1 | 179.9° | 180.0° |
| N11 | C3 | C2 | H2 | 0.1° | 0.0° |
| C3 | N11 | HNB1 | HNB2 | 125.2° | 179.7° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| H2 | C2 | C1 | C6 | 179.7° | 180.0° |
| H2 | C2 | C1 | H1 | 0.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| O1 | C12 | H121 | H122 | 111.6° | 120.0° |
| H121 | C12 | O1 | HO1 | 54.8° | 60.0° |
| H122 | C12 | O1 | HO1 | 54.7° | 60.0° |
