KON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.78Å | |
| S1 | C7 | sing | 1.81Å | 1.83Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | I1 | sing | 2.10Å | 2.10Å | |
| N3 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| N3 | N1 | sing | 1.29Å | 1.36Å | Aromatic |
| O4 | C20 | sing | 1.43Å | 1.43Å | |
| N2 | C13 | sing | 1.35Å | 1.36Å | Aromatic |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C11 | C20 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | C20 | sing | 1.53Å | 1.53Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | C12 | sing | 1.35Å | 1.31Å | Aromatic |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | O1 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.47Å | |
| C10 | O3 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| F1 | C16 | sing | 1.35Å | 1.35Å | |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | F3 | sing | 1.35Å | 1.34Å | |
| C18 | F2 | sing | 1.35Å | 1.35Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C6 | 120.4° | 119.9° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C3 | C2 | H11 | 119.8° | 120.0° |
| C2 | C3 | H12 | 119.8° | 120.1° |
| C3 | C6 | S1 | 121.9° | 120.1° |
| C3 | C6 | C5 | 119.3° | 119.8° |
| C6 | C3 | H12 | 119.8° | 120.0° |
| C2 | C1 | C4 | 119.1° | 120.1° |
| C2 | C1 | H7 | 120.5° | 120.0° |
| C1 | C2 | H11 | 119.8° | 119.9° |
| C6 | S1 | C7 | 101.2° | 103.0° |
| S1 | C6 | C5 | 118.8° | 120.1° |
| S1 | C7 | C20 | 108.9° | 109.5° |
| S1 | C7 | O1 | 113.9° | 109.5° |
| S1 | C7 | H2 | 105.2° | 109.5° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C6 | C5 | H1 | 120.0° | 120.1° |
| C1 | C4 | C5 | 120.8° | 120.1° |
| C1 | C4 | I1 | 120.2° | 120.0° |
| C4 | C1 | H7 | 120.5° | 119.9° |
| C5 | C4 | I1 | 118.9° | 120.0° |
| C4 | C5 | H1 | 120.0° | 120.1° |
| N2 | N3 | N1 | 108.0° | 110.5° |
| N3 | N2 | C13 | 108.3° | 108.8° |
| N3 | N1 | C11 | 121.3° | 125.7° |
| N3 | N1 | C12 | 109.3° | 108.5° |
| O4 | C20 | C11 | 111.1° | 109.6° |
| O4 | C20 | C7 | 111.7° | 109.5° |
| O4 | C20 | H6 | 108.7° | 109.5° |
| C20 | O4 | H17 | 109.5° | 114.0° |
| N2 | C13 | C12 | 107.3° | 106.2° |
| N2 | C13 | C14 | 121.6° | 126.9° |
| N1 | C11 | C20 | 113.0° | 109.5° |
| N1 | C11 | C10 | 111.1° | 109.5° |
| C11 | N1 | C12 | 129.4° | 125.7° |
| N1 | C11 | H8 | 108.0° | 109.5° |
| C20 | C11 | C10 | 109.8° | 109.0° |
| C11 | C20 | C7 | 110.6° | 109.2° |
| C11 | C20 | H6 | 107.3° | 109.5° |
| C20 | C11 | H8 | 107.3° | 109.6° |
| C11 | C10 | C8 | 109.5° | 109.2° |
| C11 | C10 | O3 | 110.3° | 109.5° |
| C11 | C10 | H4 | 108.5° | 109.6° |
| C10 | C11 | H8 | 107.4° | 109.6° |
| C20 | C7 | O1 | 110.7° | 109.4° |
| C20 | C7 | H2 | 108.2° | 109.5° |
| C7 | C20 | H6 | 107.3° | 109.5° |
| C7 | O1 | C8 | 114.8° | 114.1° |
| O1 | C7 | H2 | 109.6° | 109.5° |
| N1 | C12 | C13 | 107.2° | 106.1° |
| N1 | C12 | H9 | 126.4° | 127.0° |
| C10 | C8 | O1 | 109.6° | 109.4° |
| C10 | C8 | C9 | 112.5° | 109.5° |
| C8 | C10 | O3 | 110.0° | 109.5° |
| C10 | C8 | H3 | 108.6° | 109.4° |
| C8 | C10 | H4 | 108.6° | 109.6° |
| O1 | C8 | C9 | 107.6° | 109.5° |
| O1 | C8 | H3 | 109.7° | 109.5° |
| C8 | C9 | O2 | 111.7° | 109.5° |
| C9 | C8 | H3 | 108.7° | 109.6° |
| C8 | C9 | H13 | 108.9° | 109.5° |
| C8 | C9 | H14 | 108.9° | 109.5° |
| C12 | C13 | C14 | 131.1° | 127.0° |
| C13 | C12 | H9 | 126.4° | 126.9° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C13 | C14 | C19 | 120.7° | 120.0° |
| O3 | C10 | H4 | 109.8° | 109.5° |
| C10 | O3 | H16 | 109.5° | 114.0° |
| C14 | C15 | C16 | 119.5° | 119.9° |
| C15 | C14 | C19 | 119.5° | 119.9° |
| C14 | C15 | H5 | 120.3° | 120.1° |
| C15 | C16 | F1 | 119.5° | 119.9° |
| C15 | C16 | C17 | 121.3° | 120.1° |
| C16 | C15 | H5 | 120.3° | 120.1° |
| F1 | C16 | C17 | 119.2° | 119.9° |
| O2 | C9 | H13 | 108.9° | 109.5° |
| O2 | C9 | H14 | 108.9° | 109.5° |
| C9 | O2 | H15 | 109.5° | 114.0° |
| C14 | C19 | C18 | 119.3° | 119.9° |
| C14 | C19 | H10 | 120.4° | 120.1° |
| C16 | C17 | C18 | 119.0° | 120.1° |
| C16 | C17 | F3 | 120.4° | 120.0° |
| C19 | C18 | C17 | 121.4° | 120.1° |
| C19 | C18 | F2 | 119.6° | 120.0° |
| C18 | C19 | H10 | 120.4° | 120.0° |
| C18 | C17 | F3 | 120.6° | 119.9° |
| C17 | C18 | F2 | 119.1° | 119.9° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C6 | H12 | 180.0° | 179.8° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C2 | C3 | C6 | S1 | 179.8° | 179.8° |
| C2 | C3 | C6 | C5 | 0.0° | 0.3° |
| C3 | C2 | C1 | C4 | 0.0° | 0.1° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C6 | C3 | C2 | C1 | 0.0° | 0.3° |
| C3 | C6 | S1 | C5 | 179.7° | 179.9° |
| C3 | C6 | S1 | C7 | 96.9° | 0.0° |
| C3 | C6 | C5 | C4 | 0.1° | 0.1° |
| C3 | C6 | C5 | H1 | 179.9° | 180.0° |
| C6 | C3 | C2 | H11 | 180.0° | 179.8° |
| C2 | C1 | C4 | H7 | 180.0° | 179.9° |
| C2 | C1 | C4 | C5 | 0.0° | 0.1° |
| C2 | C1 | C4 | I1 | 179.9° | 180.0° |
| C1 | C2 | C3 | H12 | 180.0° | 179.9° |
| S1 | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | S1 | C7 | C20 | 173.1° | 170.0° |
| C6 | S1 | C7 | O1 | 62.8° | 70.1° |
| S1 | C6 | C5 | H1 | 0.2° | 0.0° |
| C6 | S1 | C7 | H2 | 57.3° | 50.0° |
| S1 | C6 | C3 | H12 | 0.2° | 0.0° |
| C7 | S1 | C6 | C5 | 82.9° | 180.0° |
| S1 | C7 | C20 | O4 | 51.3° | 57.6° |
| S1 | C7 | C20 | C11 | 73.0° | 177.6° |
| S1 | C7 | C20 | O1 | 126.0° | 120.0° |
| S1 | C7 | C20 | H2 | 113.9° | 120.0° |
| S1 | C7 | O1 | H2 | 117.5° | 120.0° |
| S1 | C7 | O1 | C8 | 65.6° | 178.8° |
| S1 | C7 | C20 | H6 | 170.3° | 62.5° |
| C6 | C5 | C4 | C1 | 0.1° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | I1 | 179.9° | 180.0° |
| C5 | C6 | C3 | H12 | 180.0° | 180.0° |
| C1 | C4 | C5 | I1 | 179.9° | 179.8° |
| C1 | C4 | C5 | H1 | 179.9° | 179.8° |
| C4 | C1 | C2 | H11 | 180.0° | 180.0° |
| C5 | C4 | C1 | H7 | 180.0° | 179.8° |
| I1 | C4 | C5 | H1 | 0.2° | 0.0° |
| I1 | C4 | C1 | H7 | 0.1° | 0.1° |
| N2 | N3 | N1 | C11 | 179.1° | 179.7° |
| N2 | N3 | N1 | C12 | 0.8° | 0.0° |
| N3 | N2 | C13 | C12 | 0.9° | 0.0° |
| N3 | N2 | C13 | C14 | 179.0° | 180.0° |
| N1 | N3 | N2 | C13 | 0.1° | 0.0° |
| N3 | N1 | C11 | C12 | 177.9° | 179.7° |
| N3 | N1 | C11 | C20 | 122.7° | 146.7° |
| N3 | N1 | C11 | C10 | 113.3° | 27.2° |
| N3 | N1 | C12 | C13 | 1.4° | 0.0° |
| N3 | N1 | C11 | H8 | 4.2° | 93.1° |
| N3 | N1 | C12 | H9 | 178.6° | 180.0° |
| O4 | C20 | C11 | N1 | 57.3° | 177.2° |
| O4 | C20 | C11 | C7 | 124.6° | 120.0° |
| O4 | C20 | C11 | H6 | 118.6° | 120.1° |
| O4 | C20 | C11 | C10 | 178.1° | 63.0° |
| O4 | C20 | C7 | H6 | 119.0° | 120.1° |
| O4 | C20 | C7 | O1 | 177.3° | 62.4° |
| O4 | C20 | C7 | H2 | 62.5° | 177.6° |
| O4 | C20 | C11 | H8 | 61.7° | 57.0° |
| N2 | C13 | C12 | N1 | 1.4° | 0.0° |
| N2 | C13 | C12 | C14 | 177.8° | 179.9° |
| N2 | C13 | C14 | C15 | 16.4° | 0.0° |
| N2 | C13 | C14 | C19 | 161.3° | 180.0° |
| N2 | C13 | C12 | H9 | 178.6° | 180.0° |
| N1 | C11 | C20 | C10 | 124.7° | 119.8° |
| N1 | C11 | C20 | H8 | 119.0° | 120.2° |
| N1 | C11 | C10 | H8 | 117.9° | 120.2° |
| N1 | C11 | C20 | C7 | 178.1° | 62.9° |
| N1 | C11 | C10 | C8 | 178.1° | 62.8° |
| C11 | N1 | C12 | C13 | 179.4° | 179.7° |
| N1 | C11 | C10 | O3 | 60.7° | 57.1° |
| N1 | C11 | C10 | H4 | 59.7° | 177.1° |
| N1 | C11 | C20 | H6 | 61.4° | 57.0° |
| C11 | N1 | C12 | H9 | 0.5° | 0.3° |
| C20 | C11 | C10 | H8 | 116.3° | 119.9° |
| C11 | C20 | C7 | H6 | 116.8° | 119.9° |
| C11 | C20 | C7 | O1 | 53.0° | 57.6° |
| C20 | C11 | N1 | C12 | 59.4° | 33.0° |
| C20 | C11 | C10 | C8 | 56.1° | 57.0° |
| C20 | C11 | C10 | O3 | 65.1° | 176.9° |
| C11 | C20 | C7 | H2 | 173.2° | 62.4° |
| C20 | C11 | C10 | H4 | 174.5° | 63.0° |
| C11 | C20 | O4 | H17 | 180.0° | 179.7° |
| C10 | C11 | C20 | C7 | 53.5° | 57.0° |
| C10 | C11 | N1 | C12 | 64.6° | 152.5° |
| C11 | C10 | C8 | O3 | 121.4° | 119.9° |
| C11 | C10 | C8 | H4 | 118.3° | 120.0° |
| C11 | C10 | C8 | O1 | 58.1° | 57.6° |
| C11 | C10 | C8 | C9 | 177.9° | 62.3° |
| C11 | C10 | O3 | H4 | 119.6° | 120.1° |
| C11 | C10 | C8 | H3 | 61.7° | 177.6° |
| C10 | C11 | C20 | H6 | 63.3° | 176.8° |
| C11 | C10 | O3 | H16 | 180.0° | 179.7° |
| C20 | C7 | O1 | H2 | 119.3° | 120.0° |
| C20 | C7 | O1 | C8 | 57.5° | 61.2° |
| C7 | C20 | C11 | H8 | 62.9° | 176.9° |
| C7 | C20 | O4 | H17 | 56.0° | 59.9° |
| C7 | O1 | C8 | C10 | 60.3° | 61.2° |
| C7 | O1 | C8 | C9 | 177.0° | 58.8° |
| C7 | O1 | C8 | H3 | 58.8° | 178.9° |
| O1 | C7 | C20 | H6 | 63.8° | 177.5° |
| N1 | C12 | C13 | H9 | 180.0° | 180.0° |
| N1 | C12 | C13 | C14 | 179.2° | 180.0° |
| C12 | N1 | C11 | H8 | 177.9° | 87.2° |
| C10 | C8 | O1 | C9 | 122.7° | 120.0° |
| C10 | C8 | O1 | H3 | 119.1° | 119.9° |
| C10 | C8 | C9 | H3 | 120.3° | 120.0° |
| C8 | C10 | O3 | H4 | 119.5° | 120.2° |
| C10 | C8 | C9 | O2 | 174.3° | 173.1° |
| C8 | C10 | C11 | H8 | 60.2° | 176.9° |
| C10 | C8 | C9 | H13 | 53.9° | 53.1° |
| C10 | C8 | C9 | H14 | 65.4° | 66.9° |
| C8 | C10 | O3 | H16 | 59.1° | 60.0° |
| O1 | C8 | C9 | H3 | 118.8° | 120.1° |
| O1 | C8 | C10 | O3 | 63.3° | 177.6° |
| O1 | C8 | C9 | O2 | 64.8° | 67.0° |
| C8 | O1 | C7 | H2 | 176.9° | 58.8° |
| O1 | C8 | C10 | H4 | 176.4° | 62.4° |
| O1 | C8 | C9 | H13 | 174.8° | 173.0° |
| O1 | C8 | C9 | H14 | 55.5° | 53.0° |
| C9 | C8 | C10 | O3 | 56.4° | 57.6° |
| C8 | C9 | O2 | H13 | 120.3° | 120.0° |
| C8 | C9 | O2 | H14 | 120.3° | 120.0° |
| C9 | C8 | C10 | H4 | 63.8° | 177.7° |
| C8 | C9 | H13 | H14 | 118.9° | 120.0° |
| C8 | C9 | O2 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 166.1° | 180.0° |
| C12 | C13 | C14 | C19 | 16.3° | 0.0° |
| C13 | C14 | C15 | C19 | 177.7° | 180.0° |
| C13 | C14 | C15 | C16 | 179.2° | 180.0° |
| C13 | C14 | C19 | C18 | 179.0° | 180.0° |
| C13 | C14 | C15 | H5 | 0.7° | 0.3° |
| C14 | C13 | C12 | H9 | 0.7° | 0.1° |
| C13 | C14 | C19 | H10 | 1.0° | 0.1° |
| O3 | C10 | C8 | H3 | 176.9° | 62.5° |
| O3 | C10 | C11 | H8 | 178.6° | 63.2° |
| C14 | C15 | C16 | H5 | 180.0° | 179.7° |
| C14 | C15 | C16 | F1 | 179.3° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C15 | C14 | C19 | C18 | 1.3° | 0.0° |
| C15 | C14 | C19 | H10 | 178.7° | 179.9° |
| C15 | C16 | F1 | C17 | 179.7° | 180.0° |
| C16 | C15 | C14 | C19 | 1.5° | 0.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | F3 | 179.8° | 180.0° |
| F1 | C16 | C17 | C18 | 180.0° | 180.0° |
| F1 | C16 | C17 | F3 | 0.1° | 0.0° |
| F1 | C16 | C15 | H5 | 0.7° | 0.2° |
| O2 | C9 | C8 | H3 | 53.9° | 53.1° |
| O2 | C9 | H13 | H14 | 119.0° | 120.0° |
| C14 | C19 | C18 | H10 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.6° | 0.0° |
| C14 | C19 | C18 | F2 | 179.6° | 180.0° |
| C19 | C14 | C15 | H5 | 178.4° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | F3 | 180.0° | 180.0° |
| C16 | C17 | C18 | F2 | 179.9° | 180.0° |
| C17 | C16 | C15 | H5 | 179.0° | 179.7° |
| C19 | C18 | C17 | F2 | 179.8° | 179.9° |
| C19 | C18 | C17 | F3 | 180.0° | 180.0° |
| C17 | C18 | C19 | H10 | 179.4° | 180.0° |
| F3 | C17 | C18 | F2 | 0.1° | 0.0° |
| F2 | C18 | C19 | H10 | 0.4° | 0.1° |
| H2 | C7 | C20 | H6 | 56.4° | 57.6° |
| H3 | C8 | C10 | H4 | 56.6° | 57.6° |
| H3 | C8 | C9 | H13 | 66.4° | 66.9° |
| H3 | C8 | C9 | H14 | 174.3° | 173.1° |
| H4 | C10 | C11 | H8 | 58.2° | 56.9° |
| H4 | C10 | O3 | H16 | 60.4° | 60.2° |
| H6 | C20 | C11 | H8 | 179.7° | 63.2° |
| H6 | C20 | O4 | H17 | 62.2° | 60.1° |
| H7 | C1 | C2 | H11 | 0.0° | 0.1° |
| H11 | C2 | C3 | H12 | 0.0° | 0.0° |
| H13 | C9 | O2 | H15 | 59.6° | 60.0° |
| H14 | C9 | O2 | H15 | 59.7° | 60.0° |
