LJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| N2 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | N3 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.22Å | 1.25Å | |
| N3 | C6 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.74Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | 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) |
| N1 | N2 | C4 | 106.4° | 108.9° |
| N2 | N1 | C1 | 120.6° | 125.8° |
| N2 | N1 | C2 | 111.4° | 108.4° |
| N2 | C4 | C3 | 110.9° | 108.0° |
| N2 | C4 | H2 | 124.5° | 126.0° |
| C1 | N1 | C2 | 128.0° | 125.8° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H7 | 109.4° | 109.5° |
| N1 | C1 | H8 | 109.4° | 109.5° |
| N1 | C2 | C3 | 107.1° | 107.5° |
| N1 | C2 | H11 | 126.4° | 126.3° |
| C4 | C3 | C2 | 104.2° | 107.2° |
| C4 | C3 | C5 | 130.2° | 126.4° |
| C3 | C4 | H2 | 124.5° | 126.0° |
| C2 | C3 | C5 | 125.7° | 126.4° |
| C3 | C2 | H11 | 126.5° | 126.3° |
| C3 | C5 | N3 | 117.8° | 120.0° |
| C3 | C5 | O1 | 120.4° | 120.0° |
| N3 | C5 | O1 | 121.8° | 120.0° |
| C5 | N3 | C6 | 121.8° | 120.1° |
| C5 | N3 | H1 | 119.1° | 120.0° |
| N3 | C6 | C7 | 113.0° | 109.5° |
| C6 | N3 | H1 | 119.1° | 119.9° |
| N3 | C6 | H3 | 108.6° | 109.4° |
| N3 | C6 | H4 | 108.6° | 109.5° |
| C6 | C7 | C12 | 121.2° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C7 | C6 | H3 | 108.6° | 109.5° |
| C7 | C6 | H4 | 108.6° | 109.5° |
| C12 | C7 | C8 | 118.2° | 120.0° |
| C7 | C12 | C11 | 120.8° | 120.0° |
| C7 | C12 | H10 | 119.6° | 120.0° |
| C7 | C8 | C9 | 121.4° | 120.0° |
| C7 | C8 | H5 | 119.3° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.0° |
| C12 | C11 | H9 | 120.4° | 120.0° |
| C11 | C12 | H10 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.1° | 120.0° |
| C9 | C8 | H5 | 119.3° | 120.0° |
| C8 | C9 | H12 | 120.4° | 120.0° |
| C11 | C10 | C9 | 121.1° | 119.9° |
| C11 | C10 | CL1 | 119.8° | 120.0° |
| C10 | C11 | H9 | 120.4° | 120.0° |
| C9 | C10 | CL1 | 119.1° | 120.0° |
| C10 | C9 | H12 | 120.4° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C1 | C2 | 179.0° | 179.6° |
| N1 | N2 | C4 | C3 | 0.6° | 0.5° |
| N2 | N1 | C2 | C3 | 0.7° | 0.3° |
| N1 | N2 | C4 | H2 | 179.4° | 179.8° |
| N2 | N1 | C1 | H6 | 0.0° | 90.4° |
| N2 | N1 | C1 | H7 | 120.0° | 29.6° |
| N2 | N1 | C1 | H8 | 120.0° | 149.6° |
| N2 | N1 | C2 | H11 | 179.3° | 179.7° |
| C4 | N2 | N1 | C1 | 180.0° | 179.8° |
| C4 | N2 | N1 | C2 | 0.8° | 0.5° |
| N2 | C4 | C3 | H2 | 180.0° | 179.7° |
| N2 | C4 | C3 | C2 | 0.2° | 0.3° |
| N2 | C4 | C3 | C5 | 179.4° | 180.0° |
| C1 | N1 | C2 | C3 | 179.8° | 180.0° |
| N1 | C1 | H6 | H7 | 120.0° | 120.0° |
| N1 | C1 | H6 | H8 | 120.0° | 120.1° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | N1 | C2 | H11 | 0.2° | 0.0° |
| N1 | C2 | C3 | C4 | 0.3° | 0.0° |
| N1 | C2 | C3 | H11 | 180.0° | 180.0° |
| N1 | C2 | C3 | C5 | 179.9° | 179.7° |
| C2 | N1 | C1 | H6 | 179.0° | 90.0° |
| C2 | N1 | C1 | H7 | 61.0° | 150.0° |
| C2 | N1 | C1 | H8 | 59.0° | 30.0° |
| C4 | C3 | C2 | C5 | 179.6° | 179.7° |
| C4 | C3 | C5 | N3 | 11.8° | 0.0° |
| C4 | C3 | C5 | O1 | 168.7° | 180.0° |
| C4 | C3 | C2 | H11 | 179.7° | 180.0° |
| C2 | C3 | C5 | N3 | 168.7° | 179.6° |
| C2 | C3 | C5 | O1 | 10.7° | 0.4° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C3 | C5 | N3 | O1 | 179.5° | 180.0° |
| C3 | C5 | N3 | C6 | 172.2° | 180.0° |
| C3 | C5 | N3 | H1 | 7.8° | 0.0° |
| C5 | C3 | C4 | H2 | 0.6° | 0.3° |
| C5 | C3 | C2 | H11 | 0.1° | 0.3° |
| C5 | N3 | C6 | H1 | 180.0° | 180.0° |
| C5 | N3 | C6 | C7 | 57.9° | 180.0° |
| C5 | N3 | C6 | H3 | 178.4° | 60.0° |
| C5 | N3 | C6 | H4 | 62.6° | 60.0° |
| O1 | C5 | N3 | C6 | 7.3° | 0.0° |
| O1 | C5 | N3 | H1 | 172.7° | 180.0° |
| N3 | C6 | C7 | H3 | 120.5° | 120.0° |
| N3 | C6 | C7 | H4 | 120.5° | 120.0° |
| N3 | C6 | C7 | C12 | 113.9° | 90.0° |
| N3 | C6 | C7 | C8 | 66.3° | 89.7° |
| N3 | C6 | H3 | H4 | 118.4° | 119.9° |
| C6 | C7 | C12 | C8 | 179.8° | 179.7° |
| C6 | C7 | C12 | C11 | 179.3° | 180.0° |
| C6 | C7 | C8 | C9 | 178.8° | 180.0° |
| C7 | C6 | N3 | H1 | 122.1° | 0.0° |
| C7 | C6 | H3 | H4 | 118.4° | 120.0° |
| C6 | C7 | C8 | H5 | 1.2° | 0.0° |
| C6 | C7 | C12 | H10 | 0.7° | 0.0° |
| C7 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 1.3° | 0.3° |
| C7 | C12 | C11 | C10 | 0.8° | 0.0° |
| C12 | C7 | C6 | H3 | 125.6° | 30.0° |
| C12 | C7 | C6 | H4 | 6.6° | 150.0° |
| C12 | C7 | C8 | H5 | 178.6° | 179.7° |
| C7 | C12 | C11 | H9 | 179.2° | 180.0° |
| C8 | C7 | C12 | C11 | 0.8° | 0.3° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.8° | 0.0° |
| C8 | C7 | C6 | H3 | 54.2° | 150.3° |
| C8 | C7 | C6 | H4 | 173.2° | 30.3° |
| C8 | C7 | C12 | H10 | 179.2° | 179.7° |
| C7 | C8 | C9 | H12 | 178.2° | 179.9° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.3° | 0.2° |
| C12 | C11 | C10 | CL1 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.8° | 0.2° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | CL1 | 179.5° | 180.0° |
| C11 | C10 | C9 | CL1 | 178.7° | 179.8° |
| C10 | C11 | C12 | H10 | 179.2° | 180.0° |
| C11 | C10 | C9 | H12 | 178.2° | 179.8° |
| C10 | C9 | C8 | H5 | 178.2° | 180.0° |
| C9 | C10 | C11 | H9 | 178.7° | 179.7° |
| CL1 | C10 | C11 | H9 | 0.0° | 0.0° |
| CL1 | C10 | C9 | H12 | 0.5° | 0.0° |
| H1 | N3 | C6 | H3 | 1.5° | 120.0° |
| H1 | N3 | C6 | H4 | 117.4° | 120.0° |
| H5 | C8 | C9 | H12 | 1.8° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 119.9° |
| H9 | C11 | C12 | H10 | 0.8° | 0.0° |
