EQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.34Å | |
| C2 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.74Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | N3 | C2 | 105.8° | 110.0° |
| N3 | N4 | C5 | 112.2° | 109.2° |
| N3 | N4 | H12 | 123.9° | 125.4° |
| N3 | C2 | N1 | 122.9° | 126.2° |
| N3 | C2 | C11 | 111.2° | 107.7° |
| N4 | C5 | C6 | 132.2° | 133.8° |
| N4 | C5 | C11 | 106.7° | 106.8° |
| C5 | N4 | H12 | 123.9° | 125.4° |
| N1 | C2 | C11 | 125.9° | 126.1° |
| C2 | N1 | H14 | 109.5° | 120.0° |
| C2 | N1 | H13 | 109.4° | 120.0° |
| C2 | C11 | C5 | 104.1° | 106.3° |
| C2 | C11 | C9 | 137.8° | 134.0° |
| C6 | C5 | C11 | 121.0° | 119.4° |
| C5 | C6 | C7 | 119.2° | 119.8° |
| C5 | C6 | H15 | 120.4° | 120.1° |
| C5 | C11 | C9 | 118.1° | 119.8° |
| C6 | C7 | C8 | 120.7° | 120.7° |
| C7 | C6 | H15 | 120.4° | 120.1° |
| C6 | C7 | H16 | 119.6° | 119.7° |
| C11 | C9 | C8 | 121.5° | 119.8° |
| C11 | C9 | CL1 | 119.4° | 120.1° |
| C7 | C8 | C9 | 119.4° | 120.6° |
| C8 | C7 | H16 | 119.6° | 119.7° |
| C7 | C8 | H17 | 120.3° | 119.7° |
| C8 | C9 | CL1 | 119.1° | 120.1° |
| C9 | C8 | H17 | 120.3° | 119.7° |
| H14 | N1 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N4 | C5 | H12 | 180.0° | 180.0° |
| N4 | N3 | C2 | N1 | 178.9° | 180.0° |
| N4 | N3 | C2 | C11 | 0.6° | 0.3° |
| N3 | N4 | C5 | C6 | 179.3° | 180.0° |
| N3 | N4 | C5 | C11 | 0.2° | 0.0° |
| C2 | N3 | N4 | C5 | 0.5° | 0.2° |
| N3 | C2 | N1 | C11 | 179.4° | 179.7° |
| N3 | C2 | C11 | C5 | 0.5° | 0.3° |
| N3 | C2 | C11 | C9 | 179.4° | 179.7° |
| C2 | N3 | N4 | H12 | 179.5° | 179.9° |
| N3 | C2 | N1 | H14 | 0.0° | 179.7° |
| N3 | C2 | N1 | H13 | 120.0° | 0.3° |
| N4 | C5 | C11 | C2 | 0.2° | 0.2° |
| N4 | C5 | C6 | C11 | 179.4° | 180.0° |
| N4 | C5 | C6 | C7 | 179.1° | 180.0° |
| N4 | C5 | C11 | C9 | 179.3° | 179.8° |
| N4 | C5 | C6 | H15 | 0.9° | 0.0° |
| N1 | C2 | C11 | C5 | 179.0° | 180.0° |
| N1 | C2 | C11 | C9 | 0.1° | 0.0° |
| C2 | N1 | H14 | H13 | 120.0° | 180.0° |
| C2 | C11 | C5 | C6 | 179.7° | 179.8° |
| C2 | C11 | C5 | C9 | 179.2° | 180.0° |
| C2 | C11 | C9 | C8 | 179.0° | 180.0° |
| C2 | C11 | C9 | CL1 | 0.3° | 0.1° |
| C11 | C2 | N1 | H14 | 179.4° | 0.0° |
| C11 | C2 | N1 | H13 | 60.6° | 180.0° |
| C5 | C6 | C7 | H15 | 180.0° | 180.0° |
| C6 | C5 | C11 | C9 | 1.1° | 0.2° |
| C5 | C6 | C7 | C8 | 0.9° | 0.4° |
| C6 | C5 | N4 | H12 | 0.7° | 0.0° |
| C5 | C6 | C7 | H16 | 179.0° | 180.0° |
| C11 | C5 | C6 | C7 | 1.5° | 0.0° |
| C5 | C11 | C9 | C8 | 0.3° | 0.0° |
| C5 | C11 | C9 | CL1 | 179.1° | 180.0° |
| C11 | C5 | N4 | H12 | 179.8° | 180.0° |
| C11 | C5 | C6 | H15 | 178.5° | 180.0° |
| C6 | C7 | C8 | H16 | 180.0° | 179.6° |
| C6 | C7 | C8 | C9 | 0.1° | 0.6° |
| C6 | C7 | C8 | H17 | 179.9° | 179.9° |
| C11 | C9 | C8 | C7 | 0.2° | 0.4° |
| C11 | C9 | C8 | CL1 | 179.3° | 180.0° |
| C11 | C9 | C8 | H17 | 179.8° | 179.7° |
| C7 | C8 | C9 | H17 | 180.0° | 179.3° |
| C7 | C8 | C9 | CL1 | 179.5° | 179.6° |
| C8 | C7 | C6 | H15 | 179.0° | 179.6° |
| C9 | C8 | C7 | H16 | 179.9° | 179.8° |
| CL1 | C9 | C8 | H17 | 0.5° | 0.2° |
| H15 | C6 | C7 | H16 | 1.0° | 0.0° |
| H16 | C7 | C8 | H17 | 0.1° | 0.4° |
