SOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.39Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C | N | sing | 1.40Å | 1.42Å | |
| C | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| N | C6 | sing | 1.40Å | 1.40Å | |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C4 | C5 | C | 120.0° | 120.0° |
| C5 | C4 | H3 | 119.8° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.1° |
| C4 | C3 | N1 | 120.2° | 120.0° |
| C4 | C3 | C2 | 119.5° | 120.0° |
| C3 | C4 | H3 | 119.7° | 120.0° |
| C5 | C | N | 121.6° | 120.0° |
| C5 | C | C1 | 119.6° | 120.0° |
| C | C5 | H4 | 120.0° | 119.9° |
| N1 | C3 | C2 | 120.3° | 120.0° |
| C3 | N1 | H1 | 109.5° | 120.0° |
| C3 | N1 | H2 | 109.5° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C3 | C2 | H11 | 120.2° | 120.0° |
| N | C | C1 | 118.8° | 120.0° |
| C | N | C6 | 126.8° | 120.0° |
| C | N | H8 | 116.6° | 120.0° |
| C | C1 | C2 | 120.8° | 120.0° |
| C | C1 | H9 | 119.6° | 120.0° |
| N | C6 | C7 | 123.5° | 120.0° |
| N | C6 | C11 | 117.5° | 120.1° |
| C6 | N | H8 | 116.6° | 120.0° |
| C6 | C7 | C8 | 119.8° | 119.9° |
| C7 | C6 | C11 | 118.9° | 119.9° |
| C6 | C7 | H5 | 120.1° | 120.1° |
| C7 | C8 | C9 | 121.2° | 120.1° |
| C8 | C7 | H5 | 120.1° | 120.1° |
| C7 | C8 | H6 | 119.4° | 119.9° |
| C6 | C11 | C10 | 120.0° | 119.9° |
| C6 | C11 | H10 | 120.0° | 120.1° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C9 | C8 | H6 | 119.4° | 120.0° |
| C8 | C9 | H12 | 120.5° | 120.0° |
| C2 | C1 | H9 | 119.6° | 120.0° |
| C1 | C2 | H11 | 120.2° | 120.0° |
| C11 | C10 | C9 | 121.1° | 120.1° |
| C11 | C10 | H7 | 119.5° | 120.0° |
| C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | H7 | 119.5° | 119.9° |
| C10 | C9 | H12 | 120.5° | 119.9° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C4 | C5 | C | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 178.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C | N | 177.0° | 180.0° |
| C4 | C5 | C | C1 | 0.5° | 0.1° |
| C3 | C4 | C5 | C | 0.3° | 0.1° |
| C4 | C3 | N1 | C2 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | N1 | H1 | 180.0° | 0.0° |
| C4 | C3 | N1 | H2 | 60.0° | 179.7° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C4 | C3 | C2 | H11 | 179.6° | 180.0° |
| C5 | C | N | C1 | 177.5° | 180.0° |
| C5 | C | N | C6 | 124.3° | 154.9° |
| C5 | C | C1 | C2 | 0.8° | 0.0° |
| C | C5 | C4 | H3 | 179.7° | 179.7° |
| C5 | C | N | H8 | 55.7° | 25.1° |
| C5 | C | C1 | H9 | 179.2° | 180.0° |
| N1 | C3 | C2 | C1 | 179.2° | 180.0° |
| C3 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C3 | C4 | H3 | 1.1° | 0.3° |
| N1 | C3 | C2 | H11 | 0.8° | 0.0° |
| C3 | C2 | C1 | C | 0.3° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C2 | C3 | N1 | H1 | 0.3° | 180.0° |
| C2 | C3 | N1 | H2 | 120.3° | 0.3° |
| C2 | C3 | C4 | H3 | 179.2° | 179.7° |
| C3 | C2 | C1 | H9 | 179.7° | 180.0° |
| C | N | C6 | H8 | 180.0° | 180.0° |
| C | N | C6 | C7 | 3.7° | 32.5° |
| C | N | C6 | C11 | 173.0° | 147.7° |
| N | C | C1 | C2 | 176.8° | 180.0° |
| N | C | C5 | H4 | 3.0° | 0.0° |
| N | C | C1 | H9 | 3.2° | 0.0° |
| C1 | C | N | C6 | 58.2° | 25.1° |
| C | C1 | C2 | H9 | 180.0° | 180.0° |
| C1 | C | C5 | H4 | 179.5° | 180.0° |
| C1 | C | N | H8 | 121.8° | 154.9° |
| C | C1 | C2 | H11 | 179.7° | 180.0° |
| N | C6 | C7 | C11 | 176.6° | 179.8° |
| N | C6 | C7 | C8 | 176.4° | 179.7° |
| N | C6 | C11 | C10 | 176.2° | 179.7° |
| N | C6 | C7 | H5 | 3.7° | 0.2° |
| N | C6 | C11 | H10 | 3.8° | 0.3° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C11 | C10 | 0.6° | 0.1° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| C7 | C6 | N | H8 | 176.3° | 147.5° |
| C7 | C6 | C11 | H10 | 179.4° | 180.0° |
| C8 | C7 | C6 | C11 | 0.2° | 0.1° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H12 | 179.7° | 180.0° |
| C6 | C11 | C10 | H10 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.5° | 0.0° |
| C11 | C6 | C7 | H5 | 179.7° | 180.0° |
| C6 | C11 | C10 | H7 | 179.5° | 180.0° |
| C11 | C6 | N | H8 | 7.0° | 32.3° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 179.9° | 179.9° |
| C8 | C9 | C10 | H7 | 179.9° | 179.9° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | H12 | 179.9° | 180.0° |
| C10 | C9 | C8 | H6 | 179.8° | 180.0° |
| C9 | C10 | C11 | H10 | 179.5° | 180.0° |
| H3 | C4 | C5 | H4 | 0.3° | 0.3° |
| H5 | C7 | C8 | H6 | 0.1° | 0.1° |
| H6 | C8 | C9 | H12 | 0.3° | 0.0° |
| H7 | C10 | C11 | H10 | 0.5° | 0.1° |
| H7 | C10 | C9 | H12 | 0.1° | 0.0° |
| H9 | C1 | C2 | H11 | 0.3° | 0.0° |
