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 | 1.39Å | 1.37Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.42Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.46Å | 1.45Å | |
| C5 | N2 | sing | 1.37Å | 1.39Å | |
| N1 | C1 | sing | 1.37Å | 1.37Å | |
| N2 | C1 | sing | 1.36Å | 1.37Å | |
| N2 | C2 | sing | 1.46Å | 1.46Å | |
| C1 | RU1 | sing | 1.96Å | 2.06Å | |
| CL1 | RU1 | sing | 2.34Å | 2.42Å | |
| CL2 | RU1 | sing | 2.34Å | 2.45Å | |
| C2 | H1 | sing | 0.97Å | 1.10Å | |
| C2 | H2 | sing | 0.97Å | 1.10Å | |
| C2 | H3 | sing | 0.97Å | 1.10Å | |
| C3 | H4 | sing | 0.97Å | 1.10Å | |
| C3 | H5 | sing | 0.97Å | 1.10Å | |
| C3 | H6 | sing | 0.97Å | 1.10Å | |
| C6 | H7 | sing | 0.94Å | 1.08Å | |
| C7 | H8 | sing | 0.94Å | 1.08Å | |
| C8 | H9 | sing | 0.94Å | 1.08Å | |
| C9 | H10 | sing | 0.94Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.6° | 121.7° |
| C8 | C9 | C4 | 116.2° | 116.8° |
| C9 | C8 | H9 | 119.7° | 119.0° |
| C8 | C9 | H10 | 121.9° | 121.2° |
| C8 | C7 | C6 | 123.6° | 121.7° |
| C8 | C7 | H8 | 118.2° | 119.3° |
| C7 | C8 | H9 | 119.7° | 119.3° |
| C9 | C4 | C5 | 121.4° | 121.5° |
| C9 | C4 | N1 | 132.3° | 131.0° |
| C4 | C9 | H10 | 122.0° | 122.0° |
| C7 | C6 | C5 | 116.8° | 116.7° |
| C7 | C6 | H7 | 121.6° | 121.3° |
| C6 | C7 | H8 | 118.2° | 119.0° |
| C5 | C4 | N1 | 106.3° | 107.6° |
| C4 | C5 | C6 | 121.4° | 121.6° |
| C4 | C5 | N2 | 106.8° | 107.5° |
| C4 | N1 | C3 | 120.9° | 127.2° |
| C4 | N1 | C1 | 110.4° | 108.1° |
| C6 | C5 | N2 | 131.8° | 130.8° |
| C5 | C6 | H7 | 121.6° | 122.0° |
| C3 | N1 | C1 | 128.7° | 124.6° |
| N1 | C3 | H4 | 109.5° | 109.4° |
| N1 | C3 | H5 | 109.5° | 109.7° |
| N1 | C3 | H6 | 109.5° | 109.5° |
| C5 | N2 | C1 | 111.3° | 108.6° |
| C5 | N2 | C2 | 119.5° | 127.7° |
| N1 | C1 | N2 | 105.2° | 108.1° |
| N1 | C1 | RU1 | 129.1° | 134.0° |
| C1 | N2 | C2 | 129.2° | 123.6° |
| N2 | C1 | RU1 | 125.7° | 117.8° |
| N2 | C2 | H1 | 109.5° | 109.6° |
| N2 | C2 | H2 | 109.5° | 109.6° |
| N2 | C2 | H3 | 109.4° | 109.5° |
| C1 | RU1 | CL1 | 89.7° | 92.2° |
| C1 | RU1 | CL2 | 94.3° | 110.3° |
| CL1 | RU1 | CL2 | 90.0° | 83.3° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.2° |
| H4 | C3 | H6 | 109.5° | 109.4° |
| 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° | 179.9° |
| 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° | 180.0° |
| C9 | C8 | C7 | H8 | 179.7° | 179.9° |
| C7 | C8 | C9 | C4 | 1.0° | 0.1° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| 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° | 179.7° |
| C4 | C9 | C8 | H9 | 179.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.1° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | N2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 179.9° |
| C4 | C5 | C6 | N2 | 179.9° | 179.9° |
| C5 | C4 | N1 | C3 | 179.9° | 179.9° |
| C5 | C4 | N1 | C1 | 0.6° | 0.3° |
| C4 | C5 | N2 | C1 | 0.6° | 0.3° |
| 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° | 180.0° |
| C4 | N1 | C3 | C1 | 179.3° | 179.8° |
| N1 | C4 | C5 | N2 | 0.0° | 0.0° |
| C4 | N1 | C1 | N2 | 1.0° | 0.5° |
| C4 | N1 | C1 | RU1 | 179.2° | 177.4° |
| C4 | N1 | C3 | H4 | 180.0° | 152.1° |
| C4 | N1 | C3 | H5 | 60.0° | 32.3° |
| C4 | N1 | C3 | H6 | 60.0° | 87.9° |
| N1 | C4 | C9 | H10 | 0.4° | 0.0° |
| C6 | C5 | N2 | C1 | 179.5° | 179.7° |
| C6 | C5 | N2 | C2 | 0.5° | 0.0° |
| C5 | C6 | C7 | H8 | 179.7° | 180.0° |
| C3 | N1 | C1 | N2 | 179.6° | 179.7° |
| C3 | N1 | C1 | RU1 | 1.4° | 2.4° |
| N1 | C3 | H4 | H5 | 120.0° | 120.1° |
| N1 | C3 | H4 | H6 | 120.0° | 120.0° |
| N1 | C3 | H5 | H6 | 120.0° | 120.2° |
| C5 | N2 | C1 | N1 | 1.0° | 0.5° |
| C5 | N2 | C1 | C2 | 180.0° | 179.8° |
| C5 | N2 | C1 | RU1 | 179.3° | 177.8° |
| C5 | N2 | C2 | H1 | 180.0° | 158.8° |
| C5 | N2 | C2 | H2 | 60.0° | 38.8° |
| C5 | N2 | C2 | H3 | 60.0° | 81.3° |
| N2 | C5 | C6 | H7 | 0.1° | 0.1° |
| N1 | C1 | N2 | RU1 | 178.3° | 178.3° |
| N1 | C1 | N2 | C2 | 179.0° | 179.7° |
| N1 | C1 | RU1 | CL1 | 40.9° | 101.2° |
| N1 | C1 | RU1 | CL2 | 130.9° | 17.5° |
| C1 | N1 | C3 | H4 | 0.7° | 28.1° |
| C1 | N1 | C3 | H5 | 119.3° | 148.0° |
| C1 | N1 | C3 | H6 | 120.7° | 91.8° |
| N2 | C1 | RU1 | CL1 | 141.2° | 76.5° |
| N2 | C1 | RU1 | CL2 | 51.2° | 160.2° |
| C1 | N2 | C2 | H1 | 0.0° | 20.9° |
| C1 | N2 | C2 | H2 | 120.0° | 140.9° |
| C1 | N2 | C2 | H3 | 120.0° | 99.0° |
| C2 | N2 | C1 | RU1 | 0.8° | 2.0° |
| N2 | C2 | H1 | H2 | 120.0° | 120.2° |
| N2 | C2 | H1 | H3 | 120.0° | 120.0° |
| N2 | C2 | H2 | H3 | 120.0° | 120.0° |
| C1 | RU1 | CL1 | CL2 | 94.3° | 110.2° |
| H1 | C2 | H2 | H3 | 120.0° | 119.8° |
| H4 | C3 | H5 | H6 | 120.0° | 119.8° |
| H7 | C6 | C7 | H8 | 0.3° | 0.1° |
| H8 | C7 | C8 | H9 | 0.2° | 0.0° |
| H9 | C8 | C9 | H10 | 1.0° | 0.1° |
