T86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C4 | sing | 1.74Å | 1.74Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | CL2 | sing | 1.73Å | 1.73Å | |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C12 | sing | 1.48Å | 1.52Å | |
| C12 | N13 | sing | 1.35Å | 1.33Å | |
| C12 | O23 | doub | 1.22Å | 1.32Å | |
| N13 | C17 | sing | 1.40Å | 1.45Å | |
| O29 | C26 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | C15 | sing | 1.48Å | 1.48Å | |
| C26 | N27 | sing | 1.35Å | 1.55Å | |
| O28 | N27 | sing | 1.42Å | 1.20Å | |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | O24 | sing | 1.36Å | 1.39Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.30Å | |
| C14 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N13 | H4 | sing | 0.97Å | 1.00Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| O28 | H11 | sing | 0.97Å | 0.95Å | |
| N27 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C4 | C3 | 119.1° | 119.9° |
| CL1 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | C5 | 121.7° | 120.3° |
| C4 | C3 | C2 | 118.6° | 120.2° |
| C4 | C3 | H1 | 120.7° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.2° |
| C4 | C5 | H2 | 120.3° | 119.9° |
| C3 | C2 | CL2 | 118.6° | 120.1° |
| C3 | C2 | C1 | 121.8° | 119.8° |
| C2 | C3 | H1 | 120.7° | 119.9° |
| C5 | C6 | C1 | 120.9° | 119.9° |
| C6 | C5 | H2 | 120.3° | 119.9° |
| C5 | C6 | H3 | 119.6° | 120.1° |
| CL2 | C2 | C1 | 119.5° | 120.1° |
| C2 | C1 | C6 | 117.6° | 119.7° |
| C2 | C1 | C12 | 128.0° | 120.1° |
| C6 | C1 | C12 | 114.4° | 120.2° |
| C1 | C6 | H3 | 119.5° | 120.1° |
| C1 | C12 | N13 | 117.8° | 120.0° |
| C1 | C12 | O23 | 112.2° | 120.0° |
| N13 | C12 | O23 | 125.2° | 120.0° |
| C12 | N13 | C17 | 119.8° | 120.0° |
| C12 | N13 | H4 | 120.1° | 120.0° |
| N13 | C17 | C16 | 118.4° | 120.0° |
| N13 | C17 | C18 | 121.0° | 120.1° |
| C17 | N13 | H4 | 120.1° | 120.0° |
| O29 | C26 | C15 | 124.2° | 120.0° |
| O29 | C26 | N27 | 117.0° | 120.0° |
| C17 | C16 | C15 | 118.4° | 119.8° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C17 | C16 | H6 | 120.8° | 120.1° |
| C16 | C15 | C26 | 112.6° | 120.1° |
| C16 | C15 | C14 | 120.0° | 119.9° |
| C15 | C16 | H6 | 120.8° | 120.1° |
| C17 | C18 | O24 | 116.1° | 119.9° |
| C17 | C18 | C19 | 121.0° | 120.2° |
| C15 | C26 | N27 | 118.9° | 120.0° |
| C26 | C15 | C14 | 126.7° | 120.0° |
| C26 | N27 | O28 | 119.9° | 120.0° |
| C26 | N27 | H12 | 120.0° | 120.0° |
| N27 | O28 | H11 | 109.5° | 114.0° |
| O28 | N27 | H12 | 120.1° | 120.0° |
| C15 | C14 | C19 | 121.2° | 120.0° |
| C15 | C14 | H5 | 119.4° | 120.0° |
| O24 | C18 | C19 | 122.9° | 119.9° |
| C18 | O24 | C25 | 131.8° | 117.0° |
| C18 | C19 | C14 | 119.0° | 120.1° |
| C18 | C19 | H7 | 120.5° | 119.9° |
| O24 | C25 | H8 | 109.5° | 109.5° |
| O24 | C25 | H9 | 109.5° | 109.4° |
| O24 | C25 | H10 | 109.5° | 109.5° |
| C19 | C14 | H5 | 119.4° | 120.0° |
| C14 | C19 | H7 | 120.5° | 119.9° |
| H8 | C25 | H9 | 109.5° | 109.5° |
| H8 | C25 | H10 | 109.4° | 109.4° |
| H9 | C25 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C4 | C3 | C5 | 179.0° | 180.0° |
| CL1 | C4 | C3 | C2 | 178.9° | 180.0° |
| CL1 | C4 | C5 | C6 | 178.7° | 179.8° |
| CL1 | C4 | C3 | H1 | 1.1° | 0.0° |
| CL1 | C4 | C5 | H2 | 1.3° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | CL2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C4 | C5 | H2 | 179.7° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C5 | C4 | C3 | H1 | 179.9° | 179.9° |
| C4 | C5 | C6 | H3 | 179.7° | 179.9° |
| C3 | C2 | CL2 | C1 | 179.5° | 179.9° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| C3 | C2 | C1 | C12 | 179.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C5 | C6 | C1 | H3 | 180.0° | 179.6° |
| C5 | C6 | C1 | C12 | 179.0° | 179.8° |
| CL2 | C2 | C1 | C6 | 179.5° | 179.8° |
| CL2 | C2 | C1 | C12 | 1.5° | 0.1° |
| CL2 | C2 | C3 | H1 | 0.5° | 0.0° |
| C2 | C1 | C6 | C12 | 179.1° | 179.7° |
| C2 | C1 | C12 | N13 | 145.3° | 180.0° |
| C2 | C1 | C12 | O23 | 58.0° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H3 | 179.8° | 179.9° |
| C6 | C1 | C12 | N13 | 33.7° | 0.3° |
| C6 | C1 | C12 | O23 | 123.0° | 179.7° |
| C1 | C6 | C5 | H2 | 179.7° | 179.7° |
| C1 | C12 | N13 | O23 | 153.5° | 180.0° |
| C1 | C12 | N13 | C17 | 168.3° | 175.5° |
| C12 | C1 | C6 | H3 | 1.0° | 0.2° |
| C1 | C12 | N13 | H4 | 11.6° | 4.5° |
| C12 | N13 | C17 | H4 | 180.0° | 180.0° |
| C12 | N13 | C17 | C16 | 90.8° | 34.7° |
| C12 | N13 | C17 | C18 | 94.9° | 145.3° |
| O23 | C12 | N13 | C17 | 38.2° | 4.5° |
| O23 | C12 | N13 | H4 | 141.8° | 175.5° |
| N13 | C17 | C16 | C18 | 174.4° | 180.0° |
| N13 | C17 | C16 | C15 | 171.2° | 180.0° |
| N13 | C17 | C18 | O24 | 6.3° | 0.0° |
| N13 | C17 | C18 | C19 | 172.6° | 180.0° |
| N13 | C17 | C16 | H6 | 8.8° | 0.0° |
| O29 | C26 | C15 | C16 | 16.6° | 0.0° |
| O29 | C26 | C15 | N27 | 178.6° | 180.0° |
| O29 | C26 | N27 | O28 | 9.5° | 0.0° |
| O29 | C26 | C15 | C14 | 172.4° | 180.0° |
| O29 | C26 | N27 | H12 | 170.5° | 180.0° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | C26 | 169.0° | 180.0° |
| C17 | C16 | C15 | C14 | 2.6° | 0.0° |
| C16 | C17 | C18 | O24 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 1.6° | 0.0° |
| C16 | C17 | N13 | H4 | 89.2° | 145.3° |
| C15 | C16 | C17 | C18 | 3.1° | 0.0° |
| C16 | C15 | C26 | C14 | 171.0° | 180.0° |
| C16 | C15 | C26 | N27 | 164.8° | 180.0° |
| C16 | C15 | C14 | C19 | 0.6° | 0.0° |
| C16 | C15 | C14 | H5 | 179.4° | 179.7° |
| C17 | C18 | O24 | C19 | 178.9° | 180.0° |
| C17 | C18 | O24 | C25 | 179.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.4° | 0.0° |
| C18 | C17 | N13 | H4 | 85.1° | 34.7° |
| C18 | C17 | C16 | H6 | 176.9° | 180.0° |
| C17 | C18 | C19 | H7 | 179.6° | 179.7° |
| C15 | C26 | N27 | O28 | 171.7° | 180.0° |
| C26 | C15 | C14 | C19 | 169.7° | 180.0° |
| C26 | C15 | C14 | H5 | 10.3° | 0.3° |
| C26 | C15 | C16 | H6 | 11.0° | 0.0° |
| C15 | C26 | N27 | H12 | 8.3° | 0.0° |
| C26 | N27 | O28 | H12 | 180.0° | 180.0° |
| N27 | C26 | C15 | C14 | 6.2° | 0.0° |
| C26 | N27 | O28 | H11 | 4.3° | 180.0° |
| C15 | C14 | C19 | C18 | 0.9° | 0.0° |
| C15 | C14 | C19 | H5 | 180.0° | 179.7° |
| C14 | C15 | C16 | H6 | 177.4° | 180.0° |
| C15 | C14 | C19 | H7 | 179.1° | 179.7° |
| O24 | C18 | C19 | C14 | 178.4° | 180.0° |
| O24 | C18 | C19 | H7 | 1.6° | 0.3° |
| C18 | O24 | C25 | H8 | 180.0° | 60.0° |
| C18 | O24 | C25 | H9 | 60.0° | 60.0° |
| C18 | O24 | C25 | H10 | 60.0° | 180.0° |
| C19 | C18 | O24 | C25 | 2.1° | 0.0° |
| C18 | C19 | C14 | H7 | 180.0° | 179.8° |
| C18 | C19 | C14 | H5 | 179.1° | 179.7° |
| O24 | C25 | H8 | H9 | 120.0° | 119.9° |
| O24 | C25 | H8 | H10 | 120.0° | 120.0° |
| O24 | C25 | H9 | H10 | 120.0° | 120.1° |
| H2 | C5 | C6 | H3 | 0.3° | 0.1° |
| H5 | C14 | C19 | H7 | 0.9° | 0.0° |
| H8 | C25 | H9 | H10 | 120.0° | 120.0° |
| H11 | O28 | N27 | H12 | 175.7° | 0.1° |
