74B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F6 | C17 | sing | 1.40Å | 1.34Å | |
| F5 | C17 | sing | 1.40Å | 1.32Å | |
| C17 | F4 | sing | 1.40Å | 1.33Å | |
| C17 | C16 | sing | 1.53Å | 1.56Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| N3 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C2 | sing | 1.51Å | 1.51Å | |
| N2 | C13 | sing | 1.38Å | 1.33Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N1 | doub | 1.28Å | 1.30Å | |
| C13 | S1 | sing | 1.74Å | 1.79Å | |
| N1 | C7 | sing | 1.45Å | 1.47Å | |
| F3 | C3 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| S1 | C12 | sing | 1.81Å | 1.81Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | C11 | sing | 1.53Å | 1.59Å | |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | F2 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| O1 | C9 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | F1 | sing | 1.40Å | 1.37Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F6 | C17 | F5 | 106.1° | 109.5° |
| F6 | C17 | F4 | 108.3° | 109.5° |
| F6 | C17 | C16 | 112.0° | 109.4° |
| F5 | C17 | F4 | 106.3° | 109.5° |
| F5 | C17 | C16 | 112.2° | 109.5° |
| F4 | C17 | C16 | 111.6° | 109.4° |
| C17 | C16 | N3 | 104.7° | 109.5° |
| C17 | C16 | H6 | 110.6° | 109.5° |
| C17 | C16 | H7 | 110.7° | 109.5° |
| C16 | N3 | C15 | 117.5° | 111.0° |
| N3 | C16 | H6 | 110.7° | 109.5° |
| N3 | C16 | H7 | 110.6° | 109.4° |
| C16 | N3 | H19 | 107.4° | 111.0° |
| N3 | C15 | C2 | 113.4° | 109.5° |
| N3 | C15 | H17 | 108.5° | 109.5° |
| N3 | C15 | H18 | 108.5° | 109.5° |
| C15 | N3 | H19 | 107.4° | 111.0° |
| C15 | C2 | C1 | 121.1° | 120.0° |
| C15 | C2 | C3 | 120.4° | 120.0° |
| C2 | C15 | H17 | 108.5° | 109.4° |
| C2 | C15 | H18 | 108.5° | 109.5° |
| N2 | C13 | N1 | 121.7° | 118.1° |
| N2 | C13 | S1 | 110.9° | 117.6° |
| C13 | N2 | H15 | 120.0° | 120.0° |
| C13 | N2 | H16 | 120.0° | 120.0° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C2 | C1 | C6 | 121.1° | 120.1° |
| C2 | C1 | H12 | 119.4° | 120.0° |
| C2 | C3 | F3 | 118.5° | 120.0° |
| C2 | C3 | C4 | 122.6° | 120.0° |
| C1 | C6 | C7 | 121.5° | 120.0° |
| C1 | C6 | C5 | 116.7° | 120.0° |
| C6 | C1 | H12 | 119.4° | 119.9° |
| N1 | C13 | S1 | 127.4° | 124.3° |
| C13 | N1 | C7 | 122.8° | 128.9° |
| C13 | S1 | C12 | 103.1° | 99.6° |
| N1 | C7 | C6 | 115.3° | 108.2° |
| N1 | C7 | C8 | 98.1° | 110.2° |
| N1 | C7 | C11 | 114.8° | 112.6° |
| F3 | C3 | C4 | 118.8° | 120.0° |
| C3 | C4 | C5 | 117.3° | 119.9° |
| C3 | C4 | H1 | 121.4° | 120.0° |
| S1 | C12 | C11 | 113.3° | 108.1° |
| S1 | C12 | H4 | 108.5° | 109.7° |
| S1 | C12 | H5 | 108.5° | 109.8° |
| C7 | C6 | C5 | 121.7° | 120.0° |
| C6 | C7 | C8 | 109.4° | 108.2° |
| C6 | C7 | C11 | 107.8° | 108.2° |
| C6 | C5 | C4 | 123.8° | 120.0° |
| C6 | C5 | F2 | 118.4° | 120.0° |
| C8 | C7 | C11 | 111.0° | 109.3° |
| C7 | C8 | O1 | 111.3° | 109.3° |
| C7 | C8 | H10 | 109.0° | 109.5° |
| C7 | C8 | H11 | 109.0° | 109.5° |
| C7 | C11 | C12 | 112.0° | 109.5° |
| C7 | C11 | C10 | 113.9° | 109.4° |
| C7 | C11 | H14 | 105.5° | 109.5° |
| C8 | O1 | C9 | 113.9° | 114.1° |
| O1 | C8 | H10 | 109.0° | 109.5° |
| O1 | C8 | H11 | 109.0° | 109.5° |
| C4 | C5 | F2 | 117.7° | 120.0° |
| C5 | C4 | H1 | 121.4° | 120.1° |
| C12 | C11 | C10 | 112.4° | 109.4° |
| C11 | C12 | H4 | 108.5° | 109.7° |
| C11 | C12 | H5 | 108.5° | 109.8° |
| C12 | C11 | H14 | 106.2° | 109.5° |
| O1 | C9 | C10 | 110.0° | 109.4° |
| O1 | C9 | C14 | 101.3° | 109.5° |
| O1 | C9 | H13 | 112.6° | 109.5° |
| C11 | C10 | C9 | 111.7° | 109.1° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C11 | C10 | H3 | 108.9° | 109.6° |
| C10 | C11 | H14 | 106.0° | 109.6° |
| C10 | C9 | C14 | 110.2° | 109.5° |
| C9 | C10 | H2 | 108.9° | 109.5° |
| C9 | C10 | H3 | 108.9° | 109.6° |
| C10 | C9 | H13 | 111.2° | 109.4° |
| C9 | C14 | F1 | 106.2° | 109.5° |
| C9 | C14 | H8 | 110.3° | 109.5° |
| C9 | C14 | H9 | 110.3° | 109.5° |
| C14 | C9 | H13 | 111.1° | 109.5° |
| F1 | C14 | H8 | 110.3° | 109.5° |
| F1 | C14 | H9 | 110.3° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.4° | 109.7° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H15 | N2 | H16 | 120.0° | 120.0° |
| H17 | C15 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F6 | C17 | F5 | F4 | 115.1° | 120.0° |
| F6 | C17 | F5 | C16 | 122.6° | 120.0° |
| F6 | C17 | F4 | C16 | 123.7° | 119.9° |
| F6 | C17 | C16 | N3 | 51.0° | 60.0° |
| F6 | C17 | C16 | H6 | 68.2° | 60.1° |
| F6 | C17 | C16 | H7 | 170.3° | 179.9° |
| F5 | C17 | F4 | C16 | 122.7° | 120.0° |
| F5 | C17 | C16 | N3 | 170.3° | 179.9° |
| F5 | C17 | C16 | H6 | 51.0° | 60.0° |
| F5 | C17 | C16 | H7 | 70.5° | 60.0° |
| F4 | C17 | C16 | N3 | 70.5° | 60.0° |
| F4 | C17 | C16 | H6 | 170.2° | 180.0° |
| F4 | C17 | C16 | H7 | 48.7° | 60.0° |
| C17 | C16 | N3 | H6 | 119.2° | 120.0° |
| C17 | C16 | N3 | H7 | 119.2° | 120.0° |
| C17 | C16 | N3 | C15 | 82.1° | 180.0° |
| C17 | C16 | H6 | H7 | 122.2° | 120.0° |
| C17 | C16 | N3 | H19 | 39.0° | 56.0° |
| C16 | N3 | C15 | H19 | 121.2° | 124.0° |
| C16 | N3 | C15 | C2 | 109.5° | 180.0° |
| N3 | C16 | H6 | H7 | 122.2° | 119.9° |
| C16 | N3 | C15 | H17 | 11.1° | 60.0° |
| C16 | N3 | C15 | H18 | 129.9° | 60.0° |
| N3 | C15 | C2 | H17 | 120.6° | 120.0° |
| N3 | C15 | C2 | H18 | 120.6° | 120.0° |
| N3 | C15 | C2 | C1 | 36.4° | 105.0° |
| N3 | C15 | C2 | C3 | 139.9° | 74.7° |
| C15 | N3 | C16 | H6 | 158.7° | 60.0° |
| C15 | N3 | C16 | H7 | 37.1° | 60.0° |
| N3 | C15 | H17 | H18 | 118.2° | 120.0° |
| C15 | C2 | C1 | C3 | 176.3° | 179.7° |
| C15 | C2 | C1 | C6 | 175.6° | 179.7° |
| C15 | C2 | C3 | F3 | 1.7° | 0.3° |
| C15 | C2 | C3 | C4 | 177.8° | 179.7° |
| C15 | C2 | C1 | H12 | 4.4° | 0.3° |
| C2 | C15 | H17 | H18 | 118.2° | 120.0° |
| C2 | C15 | N3 | H19 | 129.3° | 56.0° |
| N2 | C13 | N1 | S1 | 177.4° | 179.9° |
| N2 | C13 | N1 | C7 | 179.1° | 178.8° |
| N2 | C13 | S1 | C12 | 178.3° | 164.5° |
| C13 | N2 | H15 | H16 | 180.0° | 180.0° |
| C2 | C1 | C6 | H12 | 180.0° | 180.0° |
| C1 | C2 | C3 | F3 | 174.7° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.1° |
| C2 | C1 | C6 | C7 | 173.1° | 180.0° |
| C2 | C1 | C6 | C5 | 2.8° | 0.0° |
| C1 | C2 | C15 | H17 | 157.0° | 135.0° |
| C1 | C2 | C15 | H18 | 84.2° | 15.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.0° |
| C2 | C3 | F3 | C4 | 176.2° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | C4 | H1 | 178.7° | 180.0° |
| C3 | C2 | C1 | H12 | 179.2° | 180.0° |
| C3 | C2 | C15 | H17 | 19.3° | 45.3° |
| C3 | C2 | C15 | H18 | 99.5° | 165.3° |
| C1 | C6 | C7 | N1 | 16.5° | 0.6° |
| C1 | C6 | C7 | C5 | 175.7° | 180.0° |
| C1 | C6 | C7 | C8 | 125.9° | 120.0° |
| C1 | C6 | C7 | C11 | 113.3° | 121.7° |
| C1 | C6 | C5 | C4 | 2.9° | 0.0° |
| C1 | C6 | C5 | F2 | 173.9° | 180.0° |
| N1 | C13 | S1 | C12 | 4.1° | 15.4° |
| C13 | N1 | C7 | C6 | 99.5° | 101.5° |
| C13 | N1 | C7 | C8 | 144.4° | 140.4° |
| C13 | N1 | C7 | C11 | 26.8° | 18.1° |
| N1 | C13 | N2 | H15 | 0.0° | 0.0° |
| N1 | C13 | N2 | H16 | 180.0° | 179.9° |
| S1 | C13 | N1 | C7 | 3.4° | 1.1° |
| C13 | S1 | C12 | C11 | 25.9° | 47.4° |
| C13 | S1 | C12 | H4 | 146.5° | 72.2° |
| C13 | S1 | C12 | H5 | 94.7° | 167.1° |
| S1 | C13 | N2 | H15 | 177.9° | 179.9° |
| S1 | C13 | N2 | H16 | 2.2° | 0.2° |
| N1 | C7 | C6 | C8 | 109.4° | 119.4° |
| N1 | C7 | C6 | C11 | 129.8° | 122.3° |
| N1 | C7 | C6 | C5 | 167.8° | 179.4° |
| N1 | C7 | C8 | C11 | 120.6° | 124.2° |
| N1 | C7 | C8 | O1 | 75.0° | 66.7° |
| N1 | C7 | C11 | C12 | 57.9° | 54.0° |
| N1 | C7 | C11 | C10 | 71.2° | 65.9° |
| N1 | C7 | C8 | H10 | 164.7° | 53.2° |
| N1 | C7 | C8 | H11 | 45.3° | 173.4° |
| N1 | C7 | C11 | H14 | 173.0° | 174.0° |
| F3 | C3 | C4 | C5 | 174.7° | 180.0° |
| F3 | C3 | C4 | H1 | 5.2° | 0.1° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | F2 | 175.9° | 179.9° |
| S1 | C12 | C11 | C7 | 55.6° | 70.2° |
| S1 | C12 | C11 | H4 | 120.6° | 119.6° |
| S1 | C12 | C11 | H5 | 120.6° | 119.7° |
| S1 | C12 | C11 | C10 | 74.3° | 49.7° |
| S1 | C12 | H4 | H5 | 118.2° | 120.7° |
| S1 | C12 | C11 | H14 | 170.2° | 169.8° |
| C6 | C7 | C8 | C11 | 118.9° | 117.7° |
| C6 | C7 | C8 | O1 | 164.4° | 175.2° |
| C7 | C6 | C5 | C4 | 172.9° | 180.0° |
| C7 | C6 | C5 | F2 | 10.3° | 0.0° |
| C6 | C7 | C11 | C12 | 72.2° | 65.6° |
| C6 | C7 | C11 | C10 | 158.7° | 174.5° |
| C6 | C7 | C8 | H10 | 44.1° | 64.9° |
| C6 | C7 | C8 | H11 | 75.3° | 55.2° |
| C7 | C6 | C1 | H12 | 6.9° | 0.0° |
| C6 | C7 | C11 | H14 | 42.9° | 54.5° |
| C5 | C6 | C7 | C8 | 58.4° | 60.0° |
| C5 | C6 | C7 | C11 | 62.4° | 58.3° |
| C6 | C5 | C4 | F2 | 176.8° | 180.0° |
| C6 | C5 | C4 | H1 | 179.1° | 179.9° |
| C5 | C6 | C1 | H12 | 177.2° | 180.0° |
| C7 | C8 | O1 | H10 | 120.3° | 120.0° |
| C7 | C8 | O1 | H11 | 120.3° | 120.0° |
| C8 | C7 | C11 | C12 | 168.0° | 176.8° |
| C7 | C8 | O1 | C9 | 61.4° | 61.2° |
| C8 | C7 | C11 | C10 | 38.9° | 56.9° |
| C7 | C8 | H10 | H11 | 119.2° | 120.1° |
| C8 | C7 | C11 | H14 | 77.0° | 63.2° |
| C11 | C7 | C8 | O1 | 45.5° | 57.5° |
| C7 | C11 | C12 | C10 | 129.8° | 119.9° |
| C7 | C11 | C12 | H14 | 114.7° | 120.1° |
| C7 | C11 | C10 | H14 | 115.6° | 120.0° |
| C7 | C11 | C10 | C9 | 44.2° | 56.8° |
| C7 | C11 | C10 | H2 | 76.1° | 176.6° |
| C7 | C11 | C10 | H3 | 164.5° | 63.2° |
| C7 | C11 | C12 | H4 | 176.1° | 49.5° |
| C7 | C11 | C12 | H5 | 65.0° | 170.1° |
| C11 | C7 | C8 | H10 | 74.8° | 177.4° |
| C11 | C7 | C8 | H11 | 165.8° | 62.5° |
| C8 | O1 | C9 | C10 | 66.6° | 61.2° |
| C8 | O1 | C9 | C14 | 176.8° | 178.8° |
| O1 | C8 | H10 | H11 | 119.2° | 120.1° |
| C8 | O1 | C9 | H13 | 58.0° | 58.8° |
| F2 | C5 | C4 | H1 | 4.1° | 0.1° |
| C12 | C11 | C10 | H14 | 115.6° | 120.0° |
| C12 | C11 | C10 | C9 | 173.1° | 176.7° |
| C12 | C11 | C10 | H2 | 52.7° | 63.4° |
| C12 | C11 | C10 | H3 | 66.6° | 56.8° |
| C11 | C12 | H4 | H5 | 118.3° | 120.7° |
| O1 | C9 | C10 | C11 | 55.9° | 57.3° |
| O1 | C9 | C10 | C14 | 110.9° | 120.0° |
| O1 | C9 | C10 | H13 | 125.4° | 120.0° |
| O1 | C9 | C14 | H13 | 119.9° | 120.1° |
| O1 | C9 | C14 | F1 | 67.2° | 65.0° |
| O1 | C9 | C10 | H2 | 64.4° | 177.2° |
| O1 | C9 | C10 | H3 | 176.3° | 62.6° |
| O1 | C9 | C14 | H8 | 52.3° | 55.0° |
| O1 | C9 | C14 | H9 | 173.3° | 175.0° |
| C9 | O1 | C8 | H10 | 58.9° | 178.9° |
| C9 | O1 | C8 | H11 | 178.3° | 58.8° |
| C11 | C10 | C9 | H2 | 120.3° | 119.9° |
| C11 | C10 | C9 | H3 | 120.3° | 120.0° |
| C11 | C10 | C9 | C14 | 166.8° | 177.3° |
| C11 | C10 | H2 | H3 | 119.0° | 120.2° |
| C10 | C11 | C12 | H4 | 46.3° | 169.3° |
| C10 | C11 | C12 | H5 | 165.2° | 70.0° |
| C11 | C10 | C9 | H13 | 69.5° | 62.7° |
| C10 | C9 | C14 | H13 | 123.7° | 120.0° |
| C10 | C9 | C14 | F1 | 176.4° | 175.0° |
| C9 | C10 | H2 | H3 | 119.0° | 120.2° |
| C10 | C9 | C14 | H8 | 64.1° | 64.9° |
| C10 | C9 | C14 | H9 | 56.9° | 55.0° |
| C9 | C10 | C11 | H14 | 71.3° | 63.3° |
| C9 | C14 | F1 | H8 | 119.5° | 120.1° |
| C9 | C14 | F1 | H9 | 119.5° | 120.0° |
| C14 | C9 | C10 | H2 | 46.5° | 62.8° |
| C14 | C9 | C10 | H3 | 72.9° | 57.3° |
| C9 | C14 | H8 | H9 | 121.5° | 120.0° |
| F1 | C14 | H8 | H9 | 121.5° | 120.0° |
| F1 | C14 | C9 | H13 | 52.7° | 55.0° |
| H2 | C10 | C9 | H13 | 170.2° | 57.2° |
| H2 | C10 | C11 | H14 | 168.3° | 56.6° |
| H3 | C10 | C9 | H13 | 50.8° | 177.4° |
| H3 | C10 | C11 | H14 | 49.0° | 176.8° |
| H4 | C12 | C11 | H14 | 69.2° | 70.6° |
| H5 | C12 | C11 | H14 | 49.7° | 50.0° |
| H6 | C16 | N3 | H19 | 80.2° | 176.1° |
| H7 | C16 | N3 | H19 | 158.3° | 64.0° |
| H8 | C14 | C9 | H13 | 172.2° | 175.1° |
| H9 | C14 | C9 | H13 | 66.8° | 65.0° |
| H17 | C15 | N3 | H19 | 110.1° | 64.0° |
| H18 | C15 | N3 | H19 | 8.7° | 176.1° |
