TN3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL21 | C14 | sing | 1.74Å | 1.79Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.48Å | 1.50Å | |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | O13 | doub | 1.22Å | 1.21Å | |
| C11 | N20 | sing | 1.35Å | 1.30Å | |
| N20 | C12 | sing | 1.46Å | 1.45Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | O9 | sing | 1.36Å | 1.37Å | |
| O9 | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O8 | sing | 1.36Å | 1.37Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | CL12 | sing | 1.74Å | 1.79Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL21 | C14 | C13 | 120.2° | 119.9° |
| CL21 | C14 | C7 | 118.8° | 120.0° |
| C13 | C14 | C7 | 120.9° | 120.1° |
| C14 | C13 | C10 | 119.8° | 119.9° |
| C14 | C13 | H13 | 120.1° | 120.1° |
| C14 | C7 | C8 | 119.6° | 120.2° |
| C14 | C7 | O9 | 116.1° | 119.9° |
| C10 | C13 | H13 | 120.1° | 120.0° |
| C13 | C10 | C11 | 117.7° | 120.1° |
| C13 | C10 | C9 | 119.7° | 119.8° |
| C11 | C10 | C9 | 122.5° | 120.1° |
| C10 | C11 | O13 | 119.2° | 120.0° |
| C10 | C11 | N20 | 122.6° | 120.0° |
| C10 | C9 | C8 | 119.8° | 119.9° |
| C10 | C9 | H9 | 120.1° | 120.1° |
| O13 | C11 | N20 | 118.2° | 120.0° |
| C11 | N20 | C12 | 123.9° | 120.0° |
| C11 | N20 | H20 | 118.0° | 120.0° |
| C12 | N20 | H20 | 118.1° | 120.0° |
| N20 | C12 | H121 | 109.4° | 109.4° |
| N20 | C12 | H122 | 109.5° | 109.4° |
| N20 | C12 | H123 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.4° | 109.5° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C9 | C8 | C7 | 120.1° | 120.1° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C7 | C8 | H8 | 119.9° | 119.9° |
| C8 | C7 | O9 | 124.3° | 119.9° |
| C7 | O9 | C5 | 126.6° | 106.8° |
| O9 | C5 | C6 | 118.9° | 120.1° |
| O9 | C5 | C4 | 119.4° | 120.1° |
| C6 | C5 | C4 | 121.7° | 119.9° |
| C5 | C6 | O8 | 119.3° | 120.1° |
| C5 | C6 | C1 | 119.5° | 119.9° |
| C5 | C4 | C3 | 119.0° | 120.0° |
| C5 | C4 | H4 | 120.5° | 120.0° |
| O8 | C6 | C1 | 121.2° | 120.1° |
| C6 | O8 | HO8 | 109.5° | 106.8° |
| C6 | C1 | C2 | 119.1° | 120.0° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.2° |
| C1 | C2 | CL12 | 121.0° | 119.9° |
| C3 | C4 | H4 | 120.5° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C2 | CL12 | 117.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL21 | C14 | C13 | C7 | 179.1° | 179.7° |
| CL21 | C14 | C13 | C10 | 179.2° | 179.7° |
| CL21 | C14 | C13 | H13 | 0.8° | 0.3° |
| CL21 | C14 | C7 | C8 | 179.7° | 180.0° |
| CL21 | C14 | C7 | O9 | 1.5° | 0.1° |
| C14 | C13 | C10 | H13 | 180.0° | 179.4° |
| C14 | C13 | C10 | C11 | 179.8° | 179.8° |
| C14 | C13 | C10 | C9 | 0.1° | 0.6° |
| C13 | C14 | C7 | C8 | 0.5° | 0.3° |
| C13 | C14 | C7 | O9 | 179.4° | 179.8° |
| C7 | C14 | C13 | C10 | 0.0° | 0.6° |
| C7 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C7 | C8 | C9 | 0.9° | 0.0° |
| C14 | C7 | C8 | O9 | 178.7° | 179.9° |
| C14 | C7 | C8 | H8 | 179.1° | 180.0° |
| C14 | C7 | O9 | C5 | 166.7° | 174.7° |
| C13 | C10 | C11 | C9 | 179.6° | 179.7° |
| C13 | C10 | C11 | O13 | 0.1° | 179.7° |
| C13 | C10 | C11 | N20 | 179.3° | 0.3° |
| C13 | C10 | C9 | C8 | 0.2° | 0.3° |
| C13 | C10 | C9 | H9 | 179.7° | 179.7° |
| H13 | C13 | C10 | C11 | 0.2° | 0.3° |
| H13 | C13 | C10 | C9 | 179.9° | 180.0° |
| C10 | C11 | O13 | N20 | 179.4° | 180.0° |
| C10 | C11 | N20 | C12 | 179.4° | 180.0° |
| C10 | C11 | N20 | H20 | 0.6° | 0.0° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C11 | C10 | C9 | H9 | 0.6° | 0.0° |
| C9 | C10 | C11 | O13 | 179.6° | 0.0° |
| C9 | C10 | C11 | N20 | 1.0° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C10 | C9 | C8 | H8 | 179.3° | 180.0° |
| O13 | C11 | N20 | C12 | 0.0° | 0.0° |
| O13 | C11 | N20 | H20 | 180.0° | 180.0° |
| C11 | N20 | C12 | H20 | 180.0° | 180.0° |
| C11 | N20 | C12 | H121 | 153.6° | 180.0° |
| C11 | N20 | C12 | H122 | 86.4° | 60.0° |
| C11 | N20 | C12 | H123 | 33.6° | 60.0° |
| N20 | C12 | H121 | H122 | 120.0° | 120.0° |
| N20 | C12 | H121 | H123 | 120.0° | 120.0° |
| N20 | C12 | H122 | H123 | 120.0° | 120.0° |
| H20 | N20 | C12 | H121 | 26.4° | 0.0° |
| H20 | N20 | C12 | H122 | 93.6° | 120.0° |
| H20 | N20 | C12 | H123 | 146.4° | 120.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | O9 | 179.6° | 180.0° |
| H9 | C9 | C8 | C7 | 179.2° | 180.0° |
| H9 | C9 | C8 | H8 | 0.7° | 0.0° |
| C8 | C7 | O9 | C5 | 14.5° | 5.2° |
| H8 | C8 | C7 | O9 | 0.4° | 0.1° |
| C7 | O9 | C5 | C6 | 109.7° | 87.2° |
| C7 | O9 | C5 | C4 | 71.7° | 92.6° |
| O9 | C5 | C6 | C4 | 178.6° | 179.8° |
| O9 | C5 | C6 | O8 | 0.5° | 0.2° |
| O9 | C5 | C6 | C1 | 179.9° | 179.8° |
| O9 | C5 | C4 | C3 | 179.8° | 180.0° |
| O9 | C5 | C4 | H4 | 0.2° | 0.1° |
| C5 | C6 | O8 | C1 | 179.6° | 179.6° |
| C5 | C6 | O8 | HO8 | 65.9° | 90.5° |
| C5 | C6 | C1 | C2 | 0.5° | 0.5° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C6 | C5 | C4 | C3 | 1.6° | 0.2° |
| C6 | C5 | C4 | H4 | 178.4° | 179.7° |
| C4 | C5 | C6 | O8 | 179.1° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.4° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C5 | C4 | C3 | H3 | 178.9° | 180.0° |
| O8 | C6 | C1 | C2 | 179.9° | 180.0° |
| O8 | C6 | C1 | H1 | 0.0° | 0.2° |
| C1 | C6 | O8 | HO8 | 114.5° | 90.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | CL12 | 170.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | CL12 | 170.2° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 179.9° |
| H1 | C1 | C2 | CL12 | 10.0° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | CL12 | 170.6° | 180.0° |
| H4 | C4 | C3 | C2 | 178.8° | 179.9° |
| H4 | C4 | C3 | H3 | 1.2° | 0.0° |
| H3 | C3 | C2 | CL12 | 9.4° | 0.0° |
