E3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| C5 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.37Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.37Å | Aromatic |
| N2 | C2 | sing | 1.47Å | 1.46Å | |
| C1 | RU1 | sing | 1.99Å | 2.06Å | |
| CL1 | RU1 | sing | 2.20Å | 2.42Å | |
| CL2 | RU1 | sing | 2.20Å | 2.45Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.6° | 120.5° |
| C8 | C9 | C4 | 116.2° | 119.8° |
| C9 | C8 | H9 | 119.7° | 119.7° |
| C8 | C9 | H10 | 121.9° | 120.2° |
| C8 | C7 | C6 | 123.6° | 120.5° |
| C8 | C7 | H8 | 118.2° | 119.7° |
| C7 | C8 | H9 | 119.7° | 119.7° |
| C9 | C4 | C5 | 121.4° | 119.7° |
| C9 | C4 | N1 | 132.3° | 134.0° |
| C4 | C9 | H10 | 122.0° | 120.0° |
| C7 | C6 | C5 | 116.8° | 119.8° |
| C7 | C6 | H7 | 121.6° | 120.2° |
| C6 | C7 | H8 | 118.2° | 119.7° |
| C5 | C4 | N1 | 106.3° | 106.3° |
| C4 | C5 | C6 | 121.4° | 119.7° |
| C4 | C5 | N2 | 106.8° | 106.3° |
| C4 | N1 | C3 | 120.9° | 125.7° |
| C4 | N1 | C1 | 110.4° | 108.5° |
| C6 | C5 | N2 | 131.8° | 134.0° |
| C5 | C6 | H7 | 121.6° | 120.0° |
| C3 | N1 | C1 | 128.7° | 125.7° |
| N1 | C3 | H4 | 109.5° | 109.5° |
| N1 | C3 | H5 | 109.5° | 109.4° |
| N1 | C3 | H6 | 109.5° | 109.5° |
| C5 | N2 | C1 | 111.3° | 108.5° |
| C5 | N2 | C2 | 119.5° | 125.7° |
| N1 | C1 | N2 | 105.2° | 110.4° |
| N1 | C1 | RU1 | 129.1° | 124.8° |
| C1 | N2 | C2 | 129.2° | 125.7° |
| N2 | C1 | RU1 | 125.7° | 124.8° |
| N2 | C2 | H1 | 109.5° | 109.4° |
| N2 | C2 | H2 | 109.5° | 109.5° |
| N2 | C2 | H3 | 109.4° | 109.5° |
| C1 | RU1 | CL1 | 89.7° | 120.0° |
| C1 | RU1 | CL2 | 94.3° | 120.0° |
| CL1 | RU1 | CL2 | 90.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C8 | C9 | C4 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | C4 | C5 | 1.3° | 0.0° |
| C8 | C9 | C4 | N1 | 179.7° | 179.9° |
| C9 | C8 | C7 | H8 | 179.7° | 180.0° |
| C7 | C8 | C9 | C4 | 1.0° | 0.0° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H7 | 179.7° | 180.0° |
| C7 | C8 | C9 | H10 | 179.0° | 180.0° |
| C9 | C4 | C5 | N1 | 179.3° | 180.0° |
| C9 | C4 | C5 | C6 | 0.8° | 0.0° |
| C9 | C4 | N1 | C3 | 0.9° | 0.1° |
| C9 | C4 | C5 | N2 | 179.2° | 180.0° |
| C9 | C4 | N1 | C1 | 178.5° | 179.9° |
| C4 | C9 | C8 | H9 | 179.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | N2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C4 | C5 | C6 | N2 | 179.9° | 179.9° |
| C5 | C4 | N1 | C3 | 179.9° | 179.9° |
| C5 | C4 | N1 | C1 | 0.6° | 0.2° |
| C4 | C5 | N2 | C1 | 0.6° | 0.2° |
| C4 | C5 | N2 | C2 | 179.4° | 179.9° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C5 | C4 | C9 | H10 | 178.7° | 180.0° |
| N1 | C4 | C5 | C6 | 179.9° | 179.9° |
| C4 | N1 | C3 | C1 | 179.3° | 180.0° |
| N1 | C4 | C5 | N2 | 0.0° | 0.0° |
| C4 | N1 | C1 | N2 | 1.0° | 0.3° |
| C4 | N1 | C1 | RU1 | 179.2° | 180.0° |
| C4 | N1 | C3 | H4 | 180.0° | 90.0° |
| C4 | N1 | C3 | H5 | 60.0° | 150.0° |
| C4 | N1 | C3 | H6 | 60.0° | 30.0° |
| N1 | C4 | C9 | H10 | 0.4° | 0.0° |
| C6 | C5 | N2 | C1 | 179.5° | 179.9° |
| C6 | C5 | N2 | C2 | 0.5° | 0.2° |
| C5 | C6 | C7 | H8 | 179.7° | 180.0° |
| C3 | N1 | C1 | N2 | 179.6° | 179.8° |
| C3 | N1 | C1 | RU1 | 1.4° | 0.0° |
| N1 | C3 | H4 | H5 | 120.0° | 120.0° |
| N1 | C3 | H4 | H6 | 120.0° | 120.0° |
| N1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C5 | N2 | C1 | N1 | 1.0° | 0.3° |
| C5 | N2 | C1 | C2 | 180.0° | 179.8° |
| C5 | N2 | C1 | RU1 | 179.3° | 180.0° |
| C5 | N2 | C2 | H1 | 180.0° | 90.1° |
| C5 | N2 | C2 | H2 | 60.0° | 150.0° |
| C5 | N2 | C2 | H3 | 60.0° | 30.0° |
| N2 | C5 | C6 | H7 | 0.1° | 0.1° |
| N1 | C1 | N2 | RU1 | 178.3° | 179.8° |
| N1 | C1 | N2 | C2 | 179.0° | 180.0° |
| N1 | C1 | RU1 | CL1 | 40.9° | 0.0° |
| N1 | C1 | RU1 | CL2 | 130.9° | 180.0° |
| C1 | N1 | C3 | H4 | 0.7° | 90.0° |
| C1 | N1 | C3 | H5 | 119.3° | 30.0° |
| C1 | N1 | C3 | H6 | 120.7° | 150.0° |
| N2 | C1 | RU1 | CL1 | 141.2° | 179.7° |
| N2 | C1 | RU1 | CL2 | 51.2° | 0.2° |
| C1 | N2 | C2 | H1 | 0.0° | 90.2° |
| C1 | N2 | C2 | H2 | 120.0° | 29.7° |
| C1 | N2 | C2 | H3 | 120.0° | 149.8° |
| C2 | N2 | C1 | RU1 | 0.8° | 0.2° |
| N2 | C2 | H1 | H2 | 120.0° | 119.9° |
| N2 | C2 | H1 | H3 | 120.0° | 120.0° |
| N2 | C2 | H2 | H3 | 120.0° | 120.0° |
| C1 | RU1 | CL1 | CL2 | 94.3° | 179.9° |
| H1 | C2 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | H5 | H6 | 120.0° | 120.1° |
| H7 | C6 | C7 | H8 | 0.3° | 0.0° |
| H8 | C7 | C8 | H9 | 0.2° | 0.0° |
| H9 | C8 | C9 | H10 | 1.0° | 0.0° |
