C86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C18 | sing | 1.40Å | 1.33Å | |
| F3 | C18 | sing | 1.40Å | 1.34Å | |
| C18 | F5 | sing | 1.40Å | 1.34Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| F2 | C14 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C2 | sing | 1.52Å | 1.54Å | |
| C17 | S1 | sing | 1.81Å | 1.83Å | |
| C15 | C2 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | N2 | sing | 1.45Å | 1.46Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.75Å | |
| C12 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C1 | doub | 1.28Å | 1.39Å | |
| C1 | N1 | sing | 1.38Å | 1.31Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.40Å | 1.42Å | |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| N3 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.35Å | |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | F1 | sing | 1.40Å | 1.32Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C18 | F3 | 106.6° | 109.5° |
| F4 | C18 | F5 | 106.7° | 109.5° |
| F4 | C18 | C17 | 112.3° | 109.5° |
| F3 | C18 | F5 | 106.8° | 109.5° |
| F3 | C18 | C17 | 111.7° | 109.5° |
| F5 | C18 | C17 | 112.4° | 109.4° |
| C18 | C17 | C16 | 113.1° | 109.8° |
| C18 | C17 | S1 | 107.4° | 109.9° |
| C18 | C17 | H16 | 109.1° | 109.8° |
| F2 | C14 | C13 | 117.6° | 120.0° |
| F2 | C14 | C3 | 120.1° | 119.9° |
| C17 | C16 | C2 | 113.4° | 109.1° |
| C16 | C17 | S1 | 111.7° | 107.8° |
| C17 | C16 | H14 | 108.5° | 109.5° |
| C17 | C16 | H15 | 108.5° | 109.5° |
| C16 | C17 | H16 | 109.2° | 109.8° |
| C16 | C2 | C15 | 104.1° | 108.7° |
| C16 | C2 | C3 | 110.1° | 108.8° |
| C16 | C2 | N2 | 109.5° | 112.7° |
| C2 | C16 | H14 | 108.5° | 109.6° |
| C2 | C16 | H15 | 108.5° | 109.4° |
| C17 | S1 | C1 | 101.8° | 99.7° |
| S1 | C17 | H16 | 105.9° | 109.7° |
| C15 | C2 | C3 | 113.2° | 108.8° |
| C15 | C2 | N2 | 106.5° | 108.8° |
| C2 | C15 | H11 | 109.5° | 109.5° |
| C2 | C15 | H12 | 109.5° | 109.5° |
| C2 | C15 | H13 | 109.5° | 109.5° |
| C13 | C14 | C3 | 122.3° | 120.1° |
| C14 | C13 | C12 | 118.8° | 120.1° |
| C14 | C13 | H10 | 120.6° | 120.0° |
| C14 | C3 | C2 | 121.9° | 120.0° |
| C14 | C3 | C4 | 117.5° | 120.1° |
| C13 | C12 | C5 | 120.2° | 119.9° |
| C13 | C12 | H9 | 119.9° | 120.0° |
| C12 | C13 | H10 | 120.6° | 119.9° |
| C3 | C2 | N2 | 112.9° | 108.9° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C2 | N2 | C1 | 120.1° | 128.5° |
| C3 | C4 | C5 | 121.5° | 119.9° |
| C3 | C4 | H1 | 119.3° | 120.0° |
| S1 | C1 | N2 | 128.5° | 124.0° |
| S1 | C1 | N1 | 114.5° | 118.0° |
| C12 | C5 | C4 | 119.6° | 119.9° |
| C12 | C5 | N3 | 123.3° | 120.1° |
| C5 | C12 | H9 | 119.9° | 120.0° |
| N2 | C1 | N1 | 117.0° | 118.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N1 | H3 | 120.0° | 120.0° |
| C4 | C5 | N3 | 117.1° | 120.0° |
| C5 | C4 | H1 | 119.2° | 120.1° |
| C5 | N3 | C6 | 127.8° | 120.0° |
| C5 | N3 | H5 | 116.1° | 120.0° |
| O1 | C6 | N3 | 125.4° | 120.0° |
| O1 | C6 | C7 | 120.7° | 120.0° |
| N3 | C6 | C7 | 113.8° | 120.0° |
| C6 | N3 | H5 | 116.1° | 120.0° |
| C6 | C7 | C11 | 120.7° | 120.0° |
| C6 | C7 | N4 | 118.5° | 120.0° |
| C11 | C7 | N4 | 120.8° | 119.9° |
| C7 | C11 | N5 | 121.1° | 119.9° |
| C7 | C11 | H8 | 119.4° | 120.0° |
| C7 | N4 | C8 | 118.6° | 120.0° |
| C11 | N5 | C9 | 117.4° | 120.0° |
| N5 | C11 | H8 | 119.5° | 120.0° |
| N4 | C8 | C9 | 120.0° | 120.1° |
| N4 | C8 | H4 | 120.0° | 119.9° |
| N5 | C9 | C8 | 122.1° | 120.0° |
| N5 | C9 | O2 | 121.5° | 120.0° |
| C8 | C9 | O2 | 116.4° | 120.0° |
| C9 | C8 | H4 | 120.0° | 120.0° |
| C9 | O2 | C10 | 117.9° | 117.0° |
| O2 | C10 | F1 | 109.6° | 109.4° |
| O2 | C10 | H6 | 109.4° | 109.5° |
| O2 | C10 | H7 | 109.4° | 109.5° |
| F1 | C10 | H6 | 109.4° | 109.5° |
| F1 | C10 | H7 | 109.5° | 109.4° |
| H2 | N1 | H3 | 120.0° | 120.0° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.4° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C18 | F3 | F5 | 113.8° | 120.1° |
| F4 | C18 | F3 | C17 | 123.0° | 120.0° |
| F4 | C18 | F5 | C17 | 123.5° | 120.0° |
| F4 | C18 | C17 | C16 | 65.7° | 60.0° |
| F4 | C18 | C17 | S1 | 170.5° | 178.4° |
| F4 | C18 | C17 | H16 | 56.1° | 60.8° |
| F3 | C18 | F5 | C17 | 122.8° | 119.9° |
| F3 | C18 | C17 | C16 | 54.0° | 180.0° |
| F3 | C18 | C17 | S1 | 69.7° | 61.6° |
| F3 | C18 | C17 | H16 | 175.9° | 59.2° |
| F5 | C18 | C17 | C16 | 174.0° | 60.0° |
| F5 | C18 | C17 | S1 | 50.2° | 58.4° |
| F5 | C18 | C17 | H16 | 64.2° | 179.2° |
| C18 | C17 | C16 | S1 | 121.4° | 119.7° |
| C18 | C17 | C16 | H16 | 121.8° | 120.8° |
| C18 | C17 | C16 | C2 | 179.8° | 169.4° |
| C18 | C17 | S1 | H16 | 116.5° | 120.8° |
| C18 | C17 | S1 | C1 | 142.8° | 167.0° |
| C18 | C17 | C16 | H14 | 59.3° | 49.4° |
| C18 | C17 | C16 | H15 | 59.6° | 70.8° |
| F2 | C14 | C13 | C3 | 179.4° | 179.5° |
| F2 | C14 | C13 | C12 | 179.6° | 180.0° |
| F2 | C14 | C3 | C2 | 1.9° | 0.3° |
| F2 | C14 | C3 | C4 | 179.4° | 179.9° |
| F2 | C14 | C13 | H10 | 0.5° | 0.2° |
| C17 | C16 | C2 | H14 | 120.6° | 119.9° |
| C17 | C16 | C2 | H15 | 120.6° | 119.8° |
| C16 | C17 | S1 | H16 | 118.8° | 119.5° |
| C17 | C16 | C2 | C15 | 176.5° | 176.5° |
| C17 | C16 | C2 | C3 | 54.9° | 65.1° |
| C17 | C16 | C2 | N2 | 69.9° | 55.7° |
| C16 | C17 | S1 | C1 | 18.2° | 47.3° |
| C17 | C16 | H14 | H15 | 118.3° | 120.2° |
| C2 | C16 | C17 | S1 | 58.4° | 70.9° |
| C16 | C2 | C15 | C3 | 119.6° | 118.4° |
| C16 | C2 | C15 | N2 | 115.7° | 123.1° |
| C16 | C2 | C3 | C14 | 68.4° | 57.1° |
| C16 | C2 | C3 | N2 | 122.8° | 123.2° |
| C16 | C2 | C3 | C4 | 114.3° | 123.2° |
| C16 | C2 | N2 | C1 | 36.6° | 19.8° |
| C16 | C2 | C15 | H11 | 180.0° | 178.4° |
| C16 | C2 | C15 | H12 | 60.0° | 61.6° |
| C16 | C2 | C15 | H13 | 60.0° | 58.4° |
| C2 | C16 | H14 | H15 | 118.2° | 120.1° |
| C2 | C16 | C17 | H16 | 58.4° | 48.6° |
| C17 | S1 | C1 | N2 | 11.6° | 15.2° |
| C17 | S1 | C1 | N1 | 168.7° | 165.0° |
| S1 | C17 | C16 | H14 | 62.1° | 169.1° |
| S1 | C17 | C16 | H15 | 179.0° | 48.9° |
| C15 | C2 | C3 | C14 | 47.7° | 61.2° |
| C15 | C2 | C3 | N2 | 121.2° | 118.5° |
| C15 | C2 | C3 | C4 | 129.7° | 118.4° |
| C15 | C2 | N2 | C1 | 148.7° | 140.5° |
| C2 | C15 | H11 | H12 | 120.0° | 120.0° |
| C2 | C15 | H11 | H13 | 120.0° | 120.0° |
| C2 | C15 | H12 | H13 | 120.0° | 120.0° |
| C15 | C2 | C16 | H14 | 62.9° | 63.6° |
| C15 | C2 | C16 | H15 | 55.9° | 56.7° |
| C14 | C13 | C12 | H10 | 180.0° | 179.8° |
| C13 | C14 | C3 | C2 | 178.7° | 179.8° |
| C13 | C14 | C3 | C4 | 1.3° | 0.6° |
| C14 | C13 | C12 | C5 | 1.5° | 0.2° |
| C14 | C13 | C12 | H9 | 178.5° | 179.7° |
| C3 | C14 | C13 | C12 | 1.0° | 0.5° |
| C14 | C3 | C2 | C4 | 177.4° | 179.7° |
| C14 | C3 | C2 | N2 | 168.9° | 179.7° |
| C14 | C3 | C4 | C5 | 2.0° | 0.3° |
| C14 | C3 | C4 | H1 | 178.0° | 179.8° |
| C3 | C14 | C13 | H10 | 178.9° | 179.7° |
| C13 | C12 | C5 | H9 | 180.0° | 179.9° |
| C13 | C12 | C5 | C4 | 2.3° | 0.0° |
| C13 | C12 | C5 | N3 | 179.9° | 180.0° |
| C3 | C2 | N2 | C1 | 86.5° | 101.0° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H1 | 0.5° | 0.1° |
| C3 | C2 | C15 | H11 | 60.4° | 60.0° |
| C3 | C2 | C15 | H12 | 179.6° | 180.0° |
| C3 | C2 | C15 | H13 | 59.6° | 60.0° |
| C3 | C2 | C16 | H14 | 175.4° | 54.8° |
| C3 | C2 | C16 | H15 | 65.7° | 175.0° |
| N2 | C2 | C3 | C4 | 8.5° | 0.0° |
| C2 | N2 | C1 | S1 | 2.3° | 1.8° |
| C2 | N2 | C1 | N1 | 178.0° | 178.5° |
| N2 | C2 | C15 | H11 | 64.3° | 58.5° |
| N2 | C2 | C15 | H12 | 55.7° | 61.5° |
| N2 | C2 | C15 | H13 | 175.7° | 178.4° |
| N2 | C2 | C16 | H14 | 50.7° | 175.7° |
| N2 | C2 | C16 | H15 | 169.5° | 64.1° |
| C3 | C4 | C5 | C12 | 2.5° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | N3 | 179.7° | 180.0° |
| S1 | C1 | N2 | N1 | 179.7° | 179.7° |
| S1 | C1 | N1 | H2 | 0.0° | 179.7° |
| S1 | C1 | N1 | H3 | 180.0° | 0.3° |
| C1 | S1 | C17 | H16 | 100.6° | 72.2° |
| C12 | C5 | C4 | N3 | 177.8° | 180.0° |
| C12 | C5 | N3 | C6 | 11.7° | 33.3° |
| C12 | C5 | C4 | H1 | 177.5° | 179.9° |
| C12 | C5 | N3 | H5 | 168.3° | 146.6° |
| C5 | C12 | C13 | H10 | 178.5° | 180.0° |
| N2 | C1 | N1 | H2 | 179.7° | 0.0° |
| N2 | C1 | N1 | H3 | 0.3° | 180.0° |
| C1 | N1 | H2 | H3 | 180.0° | 180.0° |
| C4 | C5 | N3 | C6 | 170.6° | 146.7° |
| C4 | C5 | N3 | H5 | 9.4° | 33.3° |
| C4 | C5 | C12 | H9 | 177.8° | 180.0° |
| C5 | N3 | C6 | O1 | 9.1° | 5.3° |
| C5 | N3 | C6 | H5 | 180.0° | 179.9° |
| C5 | N3 | C6 | C7 | 172.0° | 174.7° |
| N3 | C5 | C4 | H1 | 0.3° | 0.1° |
| N3 | C5 | C12 | H9 | 0.1° | 0.0° |
| O1 | C6 | N3 | C7 | 178.8° | 180.0° |
| O1 | C6 | C7 | C11 | 16.7° | 0.0° |
| O1 | C6 | C7 | N4 | 161.8° | 179.7° |
| O1 | C6 | N3 | H5 | 170.9° | 174.7° |
| N3 | C6 | C7 | C11 | 164.4° | 180.0° |
| N3 | C6 | C7 | N4 | 17.1° | 0.3° |
| C6 | C7 | C11 | N4 | 178.5° | 179.7° |
| C6 | C7 | C11 | N5 | 178.9° | 180.0° |
| C6 | C7 | N4 | C8 | 179.5° | 180.0° |
| C7 | C6 | N3 | H5 | 8.0° | 5.2° |
| C6 | C7 | C11 | H8 | 1.1° | 0.1° |
| C7 | C11 | N5 | H8 | 180.0° | 179.9° |
| C11 | C7 | N4 | C8 | 0.9° | 0.3° |
| C7 | C11 | N5 | C9 | 0.8° | 0.1° |
| N4 | C7 | C11 | N5 | 0.4° | 0.3° |
| C7 | N4 | C8 | C9 | 0.3° | 0.0° |
| C7 | N4 | C8 | H4 | 179.7° | 179.7° |
| N4 | C7 | C11 | H8 | 179.6° | 179.8° |
| C11 | N5 | C9 | C8 | 1.4° | 0.2° |
| C11 | N5 | C9 | O2 | 179.4° | 179.7° |
| N4 | C8 | C9 | N5 | 0.9° | 0.2° |
| N4 | C8 | C9 | H4 | 180.0° | 179.8° |
| N4 | C8 | C9 | O2 | 179.8° | 179.7° |
| N5 | C9 | C8 | O2 | 179.3° | 179.9° |
| N5 | C9 | O2 | C10 | 5.4° | 0.1° |
| N5 | C9 | C8 | H4 | 179.1° | 180.0° |
| C9 | N5 | C11 | H8 | 179.3° | 180.0° |
| C8 | C9 | O2 | C10 | 173.9° | 179.9° |
| C9 | O2 | C10 | F1 | 79.7° | 75.0° |
| O2 | C9 | C8 | H4 | 0.2° | 0.1° |
| C9 | O2 | C10 | H6 | 40.3° | 165.1° |
| C9 | O2 | C10 | H7 | 160.2° | 45.0° |
| O2 | C10 | F1 | H6 | 120.0° | 120.0° |
| O2 | C10 | F1 | H7 | 120.0° | 120.0° |
| O2 | C10 | H6 | H7 | 119.9° | 120.1° |
| F1 | C10 | H6 | H7 | 120.0° | 120.0° |
| H9 | C12 | C13 | H10 | 1.5° | 0.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | C17 | H16 | 179.0° | 71.4° |
| H15 | C16 | C17 | H16 | 62.2° | 168.4° |
