JXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.42Å | 1.44Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | N4 | sing | 1.34Å | 1.39Å | Aromatic |
| C2 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| N4 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| N5 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.49Å | Aromatic |
| C6 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| C7 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | CL11 | sing | 1.74Å | 1.74Å | |
| C9 | N12 | sing | 1.39Å | 1.42Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| N12 | H17 | sing | 0.97Å | 1.00Å | |
| N12 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.9° | 119.3° |
| C2 | C1 | N4 | 121.7° | 119.8° |
| C1 | C2 | N5 | 123.2° | 119.6° |
| C1 | C2 | C6 | 120.7° | 119.4° |
| C3 | C1 | N4 | 118.4° | 120.9° |
| C1 | C3 | C7 | 118.1° | 119.8° |
| C1 | C3 | H13 | 121.0° | 120.1° |
| C1 | N4 | C8 | 114.7° | 119.8° |
| N5 | C2 | C6 | 116.0° | 121.0° |
| C2 | N5 | C9 | 115.0° | 119.6° |
| C2 | C6 | C10 | 118.0° | 119.7° |
| C2 | C6 | H14 | 121.0° | 120.1° |
| C3 | C7 | C10 | 121.7° | 120.9° |
| C3 | C7 | CL11 | 121.8° | 119.6° |
| C7 | C3 | H13 | 120.9° | 120.1° |
| N4 | C8 | C9 | 123.5° | 120.6° |
| N4 | C8 | H15 | 118.2° | 119.7° |
| N5 | C9 | C8 | 121.8° | 120.5° |
| N5 | C9 | N12 | 119.5° | 119.8° |
| C8 | C9 | N12 | 118.6° | 119.7° |
| C9 | C8 | H15 | 118.2° | 119.7° |
| C6 | C10 | C7 | 121.6° | 120.9° |
| C10 | C6 | H14 | 121.0° | 120.1° |
| C6 | C10 | H16 | 119.2° | 119.5° |
| C10 | C7 | CL11 | 116.5° | 119.5° |
| C7 | C10 | H16 | 119.2° | 119.6° |
| C9 | N12 | H17 | 109.5° | 120.0° |
| C9 | N12 | H18 | 109.5° | 120.0° |
| H17 | N12 | H18 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 178.6° | 179.7° |
| C1 | C2 | N5 | C6 | 178.7° | 179.9° |
| C2 | C1 | C3 | C7 | 0.1° | 0.1° |
| C2 | C1 | N4 | C8 | 0.5° | 0.0° |
| C1 | C2 | N5 | C9 | 0.1° | 0.1° |
| C1 | C2 | C6 | C10 | 1.6° | 0.0° |
| C2 | C1 | C3 | H13 | 179.9° | 180.0° |
| C1 | C2 | C6 | H14 | 178.4° | 180.0° |
| C3 | C1 | C2 | N5 | 178.7° | 180.0° |
| C3 | C1 | C2 | C6 | 0.0° | 0.0° |
| C1 | C3 | C7 | H13 | 180.0° | 179.9° |
| C3 | C1 | N4 | C8 | 179.1° | 179.7° |
| C1 | C3 | C7 | C10 | 1.3° | 0.1° |
| C1 | C3 | C7 | CL11 | 177.7° | 180.0° |
| N4 | C1 | C2 | N5 | 0.1° | 0.2° |
| N4 | C1 | C2 | C6 | 178.5° | 179.7° |
| N4 | C1 | C3 | C7 | 178.7° | 179.7° |
| C1 | N4 | C8 | C9 | 0.7° | 0.4° |
| N4 | C1 | C3 | H13 | 1.2° | 0.3° |
| C1 | N4 | C8 | H15 | 179.3° | 180.0° |
| C2 | N5 | C9 | C8 | 0.0° | 0.5° |
| N5 | C2 | C6 | C10 | 179.7° | 179.9° |
| C2 | N5 | C9 | N12 | 177.6° | 180.0° |
| N5 | C2 | C6 | H14 | 0.3° | 0.1° |
| C6 | C2 | N5 | C9 | 178.8° | 180.0° |
| C2 | C6 | C10 | H14 | 180.0° | 179.9° |
| C2 | C6 | C10 | C7 | 3.0° | 0.0° |
| C2 | C6 | C10 | H16 | 177.0° | 180.0° |
| C3 | C7 | C10 | C6 | 2.9° | 0.0° |
| C3 | C7 | C10 | CL11 | 179.0° | 179.9° |
| C3 | C7 | C10 | H16 | 177.1° | 180.0° |
| N4 | C8 | C9 | N5 | 0.5° | 0.7° |
| N4 | C8 | C9 | H15 | 180.0° | 179.6° |
| N4 | C8 | C9 | N12 | 178.0° | 179.7° |
| N5 | C9 | C8 | N12 | 177.6° | 179.5° |
| N5 | C9 | C8 | H15 | 179.5° | 179.7° |
| N5 | C9 | N12 | H17 | 0.0° | 0.0° |
| N5 | C9 | N12 | H18 | 120.0° | 180.0° |
| C8 | C9 | N12 | H17 | 177.6° | 179.5° |
| C8 | C9 | N12 | H18 | 57.6° | 0.4° |
| C6 | C10 | C7 | H16 | 180.0° | 180.0° |
| C6 | C10 | C7 | CL11 | 176.1° | 180.0° |
| C10 | C7 | C3 | H13 | 178.8° | 180.0° |
| C7 | C10 | C6 | H14 | 177.0° | 180.0° |
| CL11 | C7 | C3 | H13 | 2.3° | 0.1° |
| CL11 | C7 | C10 | H16 | 3.9° | 0.0° |
| N12 | C9 | C8 | H15 | 2.0° | 0.2° |
| C9 | N12 | H17 | H18 | 120.0° | 179.9° |
| H14 | C6 | C10 | H16 | 3.0° | 0.1° |
