86D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C17 | trip | 1.14Å | 1.17Å | |
| C17 | C6 | sing | 1.43Å | 1.30Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.36Å | |
| C10 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C1 | sing | 1.36Å | 1.35Å | |
| C1 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C11 | sing | 1.54Å | 1.55Å | |
| C11 | F5 | sing | 1.40Å | 1.32Å | |
| C11 | F2 | sing | 1.40Å | 1.33Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.67Å | |
| C3 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.40Å | |
| S1 | O3 | doub | 1.42Å | 1.45Å | |
| S1 | C16 | sing | 1.81Å | 1.65Å | |
| C16 | F3 | sing | 1.40Å | 1.35Å | |
| C16 | F4 | sing | 1.40Å | 1.33Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C17 | C6 | 177.2° | 180.0° |
| C17 | C6 | C7 | 119.8° | 120.1° |
| C17 | C6 | C5 | 118.3° | 120.1° |
| C7 | C6 | C5 | 121.9° | 119.8° |
| C6 | C7 | C8 | 118.6° | 119.8° |
| C6 | C7 | H1 | 120.7° | 120.1° |
| C6 | C5 | C10 | 118.3° | 119.9° |
| C6 | C5 | H3 | 120.9° | 120.1° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C7 | C8 | O1 | 116.5° | 120.0° |
| C8 | C7 | H1 | 120.7° | 120.0° |
| C9 | C8 | O1 | 123.1° | 120.0° |
| C8 | C9 | C10 | 121.4° | 120.2° |
| C8 | C9 | H2 | 119.3° | 119.8° |
| C8 | O1 | C1 | 119.6° | 118.0° |
| C9 | C10 | F1 | 120.9° | 119.9° |
| C9 | C10 | C5 | 119.5° | 120.2° |
| C10 | C9 | H2 | 119.3° | 119.9° |
| F1 | C10 | C5 | 119.5° | 119.9° |
| C10 | C5 | H3 | 120.9° | 120.0° |
| O1 | C1 | C14 | 114.3° | 119.9° |
| O1 | C1 | C2 | 122.1° | 120.0° |
| C14 | C1 | C2 | 123.6° | 120.1° |
| C1 | C14 | C15 | 126.5° | 130.4° |
| C1 | C14 | C13 | 118.1° | 119.8° |
| C1 | C2 | C3 | 118.9° | 119.9° |
| C1 | C2 | H9 | 120.6° | 120.0° |
| C15 | C14 | C13 | 115.1° | 109.8° |
| C14 | C15 | C11 | 99.6° | 105.2° |
| C14 | C15 | H4 | 111.9° | 110.3° |
| C14 | C15 | H5 | 111.9° | 110.3° |
| C14 | C13 | C12 | 107.6° | 109.7° |
| C14 | C13 | C4 | 121.3° | 119.9° |
| C15 | C11 | F5 | 107.0° | 110.9° |
| C15 | C11 | F2 | 113.8° | 110.8° |
| C15 | C11 | C12 | 107.2° | 102.4° |
| C11 | C15 | H4 | 111.9° | 110.3° |
| C11 | C15 | H5 | 111.9° | 110.3° |
| F5 | C11 | F2 | 108.0° | 110.8° |
| F5 | C11 | C12 | 117.1° | 110.8° |
| F2 | C11 | C12 | 104.0° | 111.0° |
| C11 | C12 | C13 | 104.6° | 105.2° |
| C11 | C12 | O4 | 109.5° | 110.3° |
| C11 | C12 | H6 | 111.2° | 110.3° |
| C12 | C13 | C4 | 131.2° | 130.4° |
| C13 | C12 | O4 | 107.7° | 110.3° |
| C13 | C12 | H6 | 111.3° | 110.3° |
| C13 | C4 | C3 | 119.9° | 120.4° |
| C13 | C4 | S1 | 123.3° | 119.8° |
| O4 | C12 | H6 | 112.4° | 110.3° |
| C12 | O4 | H7 | 109.5° | 114.0° |
| C3 | C4 | S1 | 116.8° | 119.8° |
| C4 | C3 | C2 | 118.0° | 120.0° |
| C4 | C3 | H8 | 121.0° | 120.0° |
| C4 | S1 | O2 | 103.6° | 104.3° |
| C4 | S1 | O3 | 110.8° | 104.3° |
| C4 | S1 | C16 | 109.4° | 104.5° |
| C2 | C3 | H8 | 121.0° | 120.0° |
| C3 | C2 | H9 | 120.6° | 120.1° |
| O2 | S1 | O3 | 108.7° | 121.0° |
| O2 | S1 | C16 | 114.2° | 110.5° |
| O3 | S1 | C16 | 110.0° | 110.5° |
| S1 | C16 | F3 | 101.9° | 109.5° |
| S1 | C16 | F4 | 110.4° | 109.4° |
| S1 | C16 | H12 | 110.3° | 109.5° |
| F3 | C16 | F4 | 102.9° | 109.4° |
| F3 | C16 | H12 | 115.0° | 109.5° |
| F4 | C16 | H12 | 115.3° | 109.5° |
| H4 | C15 | H5 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C17 | C6 | C7 | 30.8° | 138.5° |
| N1 | C17 | C6 | C5 | 151.4° | 41.7° |
| C17 | C6 | C7 | C5 | 177.7° | 179.7° |
| C17 | C6 | C7 | C8 | 178.5° | 180.0° |
| C17 | C6 | C5 | C10 | 179.2° | 179.8° |
| C17 | C6 | C7 | H1 | 1.5° | 0.0° |
| C17 | C6 | C5 | H3 | 0.8° | 0.0° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | O1 | 177.0° | 180.0° |
| C7 | C6 | C5 | C10 | 1.4° | 0.5° |
| C7 | C6 | C5 | H3 | 178.6° | 179.8° |
| C5 | C6 | C7 | C8 | 0.8° | 0.2° |
| C6 | C5 | C10 | C9 | 1.6° | 0.5° |
| C6 | C5 | C10 | F1 | 179.7° | 179.7° |
| C6 | C5 | C10 | H3 | 180.0° | 179.7° |
| C5 | C6 | C7 | H1 | 179.3° | 179.8° |
| C7 | C8 | C9 | O1 | 177.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | O1 | C1 | 90.2° | 67.7° |
| C7 | C8 | C9 | H2 | 179.5° | 180.0° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | F1 | 179.8° | 179.9° |
| C8 | C9 | C10 | C5 | 1.1° | 0.2° |
| C9 | C8 | O1 | C1 | 92.7° | 112.3° |
| C9 | C8 | C7 | H1 | 179.7° | 180.0° |
| O1 | C8 | C9 | C10 | 176.6° | 179.9° |
| C8 | O1 | C1 | C14 | 179.0° | 173.5° |
| C8 | O1 | C1 | C2 | 3.1° | 6.2° |
| O1 | C8 | C7 | H1 | 3.0° | 0.0° |
| O1 | C8 | C9 | H2 | 3.4° | 0.0° |
| C9 | C10 | F1 | C5 | 178.7° | 179.8° |
| C9 | C10 | C5 | H3 | 178.4° | 179.8° |
| F1 | C10 | C9 | H2 | 0.2° | 0.1° |
| F1 | C10 | C5 | H3 | 0.3° | 0.0° |
| C5 | C10 | C9 | H2 | 178.9° | 179.7° |
| O1 | C1 | C14 | C2 | 177.9° | 179.7° |
| O1 | C1 | C14 | C15 | 2.1° | 0.0° |
| O1 | C1 | C14 | C13 | 175.8° | 180.0° |
| O1 | C1 | C2 | C3 | 175.9° | 179.8° |
| O1 | C1 | C2 | H9 | 4.1° | 0.1° |
| C1 | C14 | C15 | C13 | 173.8° | 180.0° |
| C1 | C14 | C15 | C11 | 162.4° | 162.8° |
| C1 | C14 | C13 | C12 | 178.1° | 180.0° |
| C1 | C14 | C13 | C4 | 2.5° | 0.0° |
| C14 | C1 | C2 | C3 | 6.3° | 0.5° |
| C1 | C14 | C15 | H4 | 44.0° | 43.9° |
| C1 | C14 | C15 | H5 | 79.2° | 78.3° |
| C14 | C1 | C2 | H9 | 173.7° | 179.7° |
| C2 | C1 | C14 | C15 | 180.0° | 179.7° |
| C2 | C1 | C14 | C13 | 6.4° | 0.3° |
| C1 | C2 | C3 | C4 | 2.4° | 0.5° |
| C1 | C2 | C3 | H9 | 180.0° | 179.8° |
| C1 | C2 | C3 | H8 | 177.6° | 179.7° |
| C14 | C15 | C11 | H4 | 118.4° | 118.9° |
| C14 | C15 | C11 | H5 | 118.4° | 118.9° |
| C14 | C15 | C11 | F5 | 148.1° | 144.6° |
| C14 | C15 | C11 | F2 | 92.7° | 92.0° |
| C14 | C15 | C11 | C12 | 21.7° | 26.3° |
| C15 | C14 | C13 | C12 | 3.7° | 0.0° |
| C15 | C14 | C13 | C4 | 176.9° | 180.0° |
| C14 | C15 | H4 | H5 | 124.6° | 122.1° |
| C13 | C14 | C15 | C11 | 11.4° | 17.2° |
| C14 | C13 | C12 | C11 | 17.7° | 17.2° |
| C14 | C13 | C12 | C4 | 179.3° | 180.0° |
| C14 | C13 | C12 | O4 | 98.7° | 101.8° |
| C14 | C13 | C4 | C3 | 1.1° | 0.0° |
| C14 | C13 | C4 | S1 | 179.6° | 180.0° |
| C13 | C14 | C15 | H4 | 129.8° | 136.1° |
| C13 | C14 | C15 | H5 | 106.9° | 101.7° |
| C14 | C13 | C12 | H6 | 137.7° | 136.1° |
| C15 | C11 | F5 | F2 | 122.9° | 123.4° |
| C15 | C11 | F5 | C12 | 120.2° | 113.0° |
| C15 | C11 | F2 | C12 | 116.3° | 113.0° |
| C15 | C11 | C12 | C13 | 24.9° | 26.3° |
| C15 | C11 | C12 | O4 | 90.2° | 92.6° |
| C11 | C15 | H4 | H5 | 124.6° | 122.1° |
| C15 | C11 | C12 | H6 | 145.1° | 145.2° |
| F5 | C11 | F2 | C12 | 125.1° | 123.5° |
| F5 | C11 | C12 | C13 | 145.1° | 144.6° |
| F5 | C11 | C12 | O4 | 29.9° | 25.6° |
| F5 | C11 | C15 | H4 | 93.5° | 96.6° |
| F5 | C11 | C15 | H5 | 29.8° | 25.6° |
| F5 | C11 | C12 | H6 | 94.8° | 96.5° |
| F2 | C11 | C12 | C13 | 95.9° | 91.9° |
| F2 | C11 | C12 | O4 | 149.0° | 149.1° |
| F2 | C11 | C15 | H4 | 25.7° | 26.9° |
| F2 | C11 | C15 | H5 | 149.0° | 149.0° |
| F2 | C11 | C12 | H6 | 24.2° | 27.0° |
| C11 | C12 | C13 | O4 | 116.4° | 118.9° |
| C11 | C12 | C13 | H6 | 120.1° | 118.9° |
| C11 | C12 | C13 | C4 | 163.0° | 162.9° |
| C11 | C12 | O4 | H6 | 124.0° | 122.1° |
| C12 | C11 | C15 | H4 | 140.1° | 145.2° |
| C12 | C11 | C15 | H5 | 96.7° | 92.6° |
| C11 | C12 | O4 | H7 | 180.0° | 61.4° |
| C13 | C12 | O4 | H6 | 122.9° | 122.1° |
| C12 | C13 | C4 | C3 | 178.2° | 180.0° |
| C12 | C13 | C4 | S1 | 0.3° | 0.0° |
| C13 | C12 | O4 | H7 | 66.9° | 177.2° |
| C4 | C13 | C12 | O4 | 80.6° | 78.2° |
| C13 | C4 | C3 | S1 | 178.6° | 180.0° |
| C13 | C4 | C3 | C2 | 1.1° | 0.2° |
| C13 | C4 | S1 | O2 | 40.0° | 11.4° |
| C13 | C4 | S1 | O3 | 156.4° | 139.2° |
| C13 | C4 | S1 | C16 | 82.2° | 104.7° |
| C4 | C13 | C12 | H6 | 43.0° | 43.9° |
| C13 | C4 | C3 | H8 | 178.9° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.8° |
| C3 | C4 | S1 | O2 | 141.5° | 168.6° |
| C3 | C4 | S1 | O3 | 25.1° | 40.8° |
| C3 | C4 | S1 | C16 | 96.4° | 75.3° |
| C4 | C3 | C2 | H9 | 177.6° | 179.8° |
| S1 | C4 | C3 | C2 | 179.7° | 179.8° |
| C4 | S1 | O2 | O3 | 117.9° | 116.8° |
| C4 | S1 | O2 | C16 | 118.9° | 111.7° |
| C4 | S1 | O3 | C16 | 121.1° | 111.7° |
| C4 | S1 | C16 | F3 | 82.0° | 65.0° |
| C4 | S1 | C16 | F4 | 26.8° | 55.0° |
| S1 | C4 | C3 | H8 | 0.3° | 0.0° |
| C4 | S1 | C16 | H12 | 155.4° | 175.0° |
| O2 | S1 | O3 | C16 | 125.7° | 131.5° |
| O2 | S1 | C16 | F3 | 162.5° | 176.6° |
| O2 | S1 | C16 | F4 | 88.7° | 56.7° |
| O2 | S1 | C16 | H12 | 39.9° | 63.3° |
| O3 | S1 | C16 | F3 | 39.9° | 46.6° |
| O3 | S1 | C16 | F4 | 148.7° | 166.6° |
| O3 | S1 | C16 | H12 | 82.6° | 73.4° |
| S1 | C16 | F3 | F4 | 114.5° | 120.0° |
| S1 | C16 | F3 | H12 | 119.2° | 120.1° |
| S1 | C16 | F4 | H12 | 125.8° | 120.0° |
| F3 | C16 | F4 | H12 | 126.1° | 120.0° |
| H6 | C12 | O4 | H7 | 56.0° | 60.7° |
| H8 | C3 | C2 | H9 | 2.4° | 0.0° |
