TN5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL13 | C12 | sing | 1.74Å | 1.63Å | |
| C12 | C11 | doub | 1.38Å | 1.48Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.49Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.52Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.39Å | 1.51Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.39Å | 1.49Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.43Å | |
| C8 | O2 | sing | 1.36Å | 1.36Å | |
| C8 | C7 | doub | 1.39Å | 1.53Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | C1 | sing | 1.36Å | 1.47Å | |
| C1 | C6 | doub | 1.39Å | 1.56Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.57Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | N1 | sing | 1.40Å | 1.69Å | |
| C4 | C3 | sing | 1.39Å | 1.56Å | Aromatic |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | doub | 1.38Å | 1.50Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | CL14 | sing | 1.74Å | 1.67Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL13 | C12 | C11 | 118.1° | 119.9° |
| CL13 | C12 | C7 | 122.1° | 120.0° |
| C11 | C12 | C7 | 119.8° | 120.1° |
| C12 | C11 | C10 | 120.2° | 120.1° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C12 | C7 | C8 | 120.2° | 120.0° |
| C12 | C7 | H7 | 119.9° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C11 | C10 | C9 | 121.0° | 120.1° |
| C11 | C10 | H10 | 119.5° | 120.0° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C10 | C9 | C8 | 118.5° | 119.9° |
| C10 | C9 | O1 | 116.8° | 120.1° |
| C8 | C9 | O1 | 124.7° | 120.1° |
| C9 | C8 | O2 | 119.8° | 120.1° |
| C9 | C8 | C7 | 120.3° | 119.8° |
| C9 | O1 | C1 | 124.5° | 106.8° |
| O2 | C8 | C7 | 119.9° | 120.1° |
| C8 | O2 | HO2 | 109.5° | 106.8° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| O1 | C1 | C6 | 127.8° | 120.0° |
| O1 | C1 | C2 | 114.6° | 120.0° |
| C6 | C1 | C2 | 117.6° | 120.1° |
| C1 | C6 | C5 | 120.9° | 120.0° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 118.7° | 119.9° |
| C1 | C2 | CL14 | 121.4° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C6 | C5 | C4 | 123.9° | 120.0° |
| C6 | C5 | H5 | 118.0° | 120.0° |
| C4 | C5 | H5 | 118.0° | 119.9° |
| C5 | C4 | N1 | 123.3° | 120.1° |
| C5 | C4 | C3 | 119.8° | 119.9° |
| N1 | C4 | C3 | 116.9° | 120.0° |
| C4 | N1 | HN11 | 109.5° | 120.0° |
| C4 | N1 | HN12 | 109.5° | 120.0° |
| C4 | C3 | C2 | 119.1° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| HN11 | N1 | HN12 | 109.4° | 120.1° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C3 | C2 | CL14 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL13 | C12 | C11 | C7 | 179.7° | 179.9° |
| CL13 | C12 | C11 | C10 | 179.7° | 180.0° |
| CL13 | C12 | C11 | H11 | 0.4° | 0.1° |
| CL13 | C12 | C7 | C8 | 179.5° | 179.8° |
| CL13 | C12 | C7 | H7 | 0.5° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 0.1° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 0.2° | 0.2° |
| C11 | C12 | C7 | H7 | 179.8° | 179.9° |
| C7 | C12 | C11 | C10 | 0.1° | 0.1° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.4° |
| C12 | C7 | C8 | O2 | 179.7° | 180.0° |
| C12 | C7 | C8 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C11 | C10 | C9 | O1 | 179.9° | 179.9° |
| H11 | C11 | C10 | C9 | 179.9° | 180.0° |
| H11 | C11 | C10 | H10 | 0.0° | 0.0° |
| C10 | C9 | C8 | O1 | 180.0° | 179.7° |
| C10 | C9 | C8 | O2 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.5° |
| C10 | C9 | O1 | C1 | 82.0° | 92.6° |
| H10 | C10 | C9 | C8 | 180.0° | 179.8° |
| H10 | C10 | C9 | O1 | 0.0° | 0.1° |
| C9 | C8 | O2 | C7 | 179.9° | 179.6° |
| C9 | C8 | O2 | HO2 | 66.4° | 90.4° |
| C9 | C8 | C7 | H7 | 179.7° | 179.8° |
| C8 | C9 | O1 | C1 | 98.0° | 87.1° |
| O1 | C9 | C8 | O2 | 0.3° | 0.2° |
| O1 | C9 | C8 | C7 | 179.8° | 179.8° |
| C9 | O1 | C1 | C6 | 1.0° | 5.2° |
| C9 | O1 | C1 | C2 | 178.5° | 174.7° |
| O2 | C8 | C7 | H7 | 0.4° | 0.2° |
| C7 | C8 | O2 | HO2 | 113.5° | 90.0° |
| O1 | C1 | C6 | C2 | 179.5° | 179.9° |
| O1 | C1 | C6 | C5 | 179.4° | 180.0° |
| O1 | C1 | C6 | H6 | 0.6° | 0.1° |
| O1 | C1 | C2 | C3 | 179.4° | 179.8° |
| O1 | C1 | C2 | CL14 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | CL14 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | CL14 | 179.4° | 179.8° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | N1 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| H6 | C6 | C5 | C4 | 179.9° | 180.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.1° |
| C5 | C4 | N1 | C3 | 179.9° | 179.7° |
| C5 | C4 | N1 | HN11 | 57.0° | 0.0° |
| C5 | C4 | N1 | HN12 | 177.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.0° | 0.5° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| H5 | C5 | C4 | N1 | 0.3° | 0.1° |
| H5 | C5 | C4 | C3 | 179.9° | 179.8° |
| C4 | N1 | HN11 | HN12 | 120.1° | 179.7° |
| N1 | C4 | C3 | C2 | 179.8° | 179.8° |
| N1 | C4 | C3 | H3 | 0.2° | 0.3° |
| C3 | C4 | N1 | HN11 | 123.1° | 179.7° |
| C3 | C4 | N1 | HN12 | 3.1° | 0.6° |
| C4 | C3 | C2 | H3 | 180.0° | 179.5° |
| C4 | C3 | C2 | CL14 | 179.5° | 179.7° |
| H3 | C3 | C2 | CL14 | 0.5° | 0.2° |
