67J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C24 | sing | 1.40Å | 1.37Å | |
| F25 | C24 | sing | 1.40Å | 1.33Å | |
| C24 | F27 | sing | 1.40Å | 1.31Å | |
| C24 | C21 | sing | 1.51Å | 1.51Å | |
| F23 | C22 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| N15 | C14 | sing | 1.33Å | 1.41Å | |
| N15 | C9 | doub | 1.32Å | 1.30Å | |
| C14 | C13 | doub | 1.37Å | 1.36Å | |
| C9 | S8 | sing | 1.77Å | 1.74Å | |
| C9 | N10 | sing | 1.36Å | 1.38Å | |
| S8 | C7 | sing | 1.77Å | 1.72Å | |
| C13 | C11 | sing | 1.40Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| N10 | C11 | sing | 1.37Å | 1.43Å | |
| N10 | C6 | sing | 1.38Å | 1.41Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | doub | 1.34Å | 1.35Å | |
| C7 | C28 | sing | 1.51Å | 1.51Å | |
| N3 | C2 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.33Å | |
| C6 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C24 | F25 | 110.1° | 109.4° |
| F26 | C24 | F27 | 100.5° | 109.5° |
| F26 | C24 | C21 | 113.2° | 109.4° |
| F25 | C24 | F27 | 107.6° | 109.5° |
| F25 | C24 | C21 | 112.3° | 109.5° |
| F27 | C24 | C21 | 112.5° | 109.5° |
| C24 | C21 | C22 | 120.8° | 120.0° |
| C24 | C21 | C20 | 121.6° | 120.0° |
| F23 | C22 | C21 | 117.9° | 120.0° |
| F23 | C22 | C17 | 117.8° | 120.1° |
| C22 | C21 | C20 | 117.4° | 120.0° |
| C21 | C22 | C17 | 124.3° | 119.9° |
| C21 | C20 | C19 | 120.2° | 120.0° |
| C21 | C20 | H13 | 119.9° | 120.0° |
| C22 | C17 | C16 | 122.8° | 120.0° |
| C22 | C17 | C18 | 116.5° | 120.0° |
| C20 | C19 | C18 | 120.5° | 120.1° |
| C20 | C19 | H12 | 119.7° | 120.0° |
| C19 | C20 | H13 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C17 | C16 | C14 | 113.7° | 109.5° |
| C17 | C16 | H9 | 108.4° | 109.4° |
| C17 | C16 | H10 | 108.4° | 109.4° |
| C17 | C18 | C19 | 121.0° | 120.0° |
| C17 | C18 | H11 | 119.5° | 120.0° |
| C19 | C18 | H11 | 119.5° | 120.0° |
| C18 | C19 | H12 | 119.8° | 120.0° |
| C16 | C14 | N15 | 112.9° | 120.4° |
| C16 | C14 | C13 | 124.6° | 120.4° |
| C14 | C16 | H9 | 108.4° | 109.5° |
| C14 | C16 | H10 | 108.4° | 109.5° |
| C14 | N15 | C9 | 116.3° | 121.6° |
| N15 | C14 | C13 | 122.3° | 119.2° |
| N15 | C9 | S8 | 121.9° | 131.2° |
| N15 | C9 | N10 | 126.2° | 122.5° |
| C14 | C13 | C11 | 121.1° | 119.4° |
| C14 | C13 | H1 | 119.4° | 120.3° |
| S8 | C9 | N10 | 111.8° | 106.3° |
| C9 | S8 | C7 | 90.0° | 94.6° |
| C9 | N10 | C11 | 119.4° | 117.6° |
| C9 | N10 | C6 | 111.9° | 115.5° |
| S8 | C7 | C6 | 113.2° | 105.4° |
| S8 | C7 | C28 | 116.8° | 127.3° |
| C13 | C11 | N10 | 114.6° | 119.7° |
| C13 | C11 | O12 | 125.3° | 120.2° |
| C11 | C13 | H1 | 119.4° | 120.3° |
| C1 | C2 | N3 | 111.4° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.0° | 109.5° |
| C1 | C2 | H8 | 109.0° | 109.5° |
| C11 | N10 | C6 | 128.7° | 126.9° |
| N10 | C11 | O12 | 120.2° | 120.1° |
| N10 | C6 | C7 | 113.0° | 118.2° |
| N10 | C6 | C4 | 123.2° | 120.9° |
| C6 | C7 | C28 | 130.0° | 127.3° |
| C7 | C6 | C4 | 123.7° | 120.9° |
| C7 | C28 | H14 | 109.5° | 109.5° |
| C7 | C28 | H15 | 109.5° | 109.5° |
| C7 | C28 | H16 | 109.5° | 109.5° |
| C2 | N3 | C4 | 123.7° | 120.0° |
| C2 | N3 | H3 | 118.2° | 120.0° |
| N3 | C2 | H7 | 109.0° | 109.5° |
| N3 | C2 | H8 | 109.0° | 109.4° |
| N3 | C4 | C6 | 113.4° | 120.0° |
| N3 | C4 | O5 | 125.0° | 120.0° |
| C4 | N3 | H3 | 118.1° | 120.0° |
| C6 | C4 | O5 | 121.6° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C24 | F25 | F27 | 108.6° | 120.1° |
| F26 | C24 | F25 | C21 | 127.1° | 119.9° |
| F26 | C24 | F27 | C21 | 120.6° | 120.0° |
| F26 | C24 | C21 | C22 | 62.5° | 60.0° |
| F26 | C24 | C21 | C20 | 123.2° | 120.6° |
| F25 | C24 | F27 | C21 | 124.2° | 120.0° |
| F25 | C24 | C21 | C22 | 172.1° | 60.0° |
| F25 | C24 | C21 | C20 | 2.2° | 119.5° |
| F27 | C24 | C21 | C22 | 50.5° | 180.0° |
| F27 | C24 | C21 | C20 | 123.8° | 0.5° |
| C24 | C21 | C22 | F23 | 1.9° | 0.5° |
| C24 | C21 | C22 | C20 | 174.6° | 179.5° |
| C24 | C21 | C22 | C17 | 176.4° | 180.0° |
| C24 | C21 | C20 | C19 | 175.1° | 179.7° |
| C24 | C21 | C20 | H13 | 4.9° | 0.3° |
| F23 | C22 | C21 | C17 | 178.3° | 179.5° |
| F23 | C22 | C21 | C20 | 176.5° | 180.0° |
| F23 | C22 | C17 | C16 | 4.2° | 0.3° |
| F23 | C22 | C17 | C18 | 176.3° | 179.9° |
| C22 | C21 | C20 | C19 | 0.5° | 0.2° |
| C21 | C22 | C17 | C16 | 177.5° | 179.7° |
| C21 | C22 | C17 | C18 | 2.0° | 0.6° |
| C22 | C21 | C20 | H13 | 179.4° | 179.8° |
| C20 | C21 | C22 | C17 | 1.8° | 0.6° |
| C21 | C20 | C19 | H13 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | H12 | 179.6° | 180.0° |
| C22 | C17 | C16 | C18 | 179.5° | 179.7° |
| C22 | C17 | C18 | C19 | 0.9° | 0.4° |
| C22 | C17 | C16 | C14 | 64.1° | 84.7° |
| C22 | C17 | C16 | H9 | 56.5° | 35.3° |
| C22 | C17 | C16 | H10 | 175.2° | 155.3° |
| C22 | C17 | C18 | H11 | 179.1° | 179.8° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C20 | C19 | C18 | H11 | 179.8° | 179.9° |
| C16 | C17 | C18 | C19 | 178.6° | 180.0° |
| C17 | C16 | C14 | H9 | 120.6° | 120.0° |
| C17 | C16 | C14 | H10 | 120.6° | 120.0° |
| C17 | C16 | C14 | N15 | 155.3° | 85.3° |
| C17 | C16 | C14 | C13 | 29.0° | 95.0° |
| C17 | C16 | H9 | H10 | 118.1° | 119.9° |
| C16 | C17 | C18 | H11 | 1.4° | 0.1° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C18 | C17 | C16 | C14 | 116.4° | 94.9° |
| C18 | C17 | C16 | H9 | 123.0° | 145.0° |
| C18 | C17 | C16 | H10 | 4.2° | 25.1° |
| C17 | C18 | C19 | H12 | 179.8° | 179.9° |
| C18 | C19 | C20 | H13 | 179.6° | 180.0° |
| C16 | C14 | N15 | C13 | 175.8° | 179.7° |
| C16 | C14 | N15 | C9 | 173.6° | 179.7° |
| C16 | C14 | C13 | C11 | 174.0° | 179.7° |
| C16 | C14 | C13 | H1 | 6.0° | 0.4° |
| C14 | C16 | H9 | H10 | 118.1° | 120.1° |
| C14 | N15 | C9 | S8 | 174.8° | 180.0° |
| C14 | N15 | C9 | N10 | 1.7° | 0.0° |
| N15 | C14 | C13 | C11 | 1.3° | 0.0° |
| N15 | C14 | C13 | H1 | 178.7° | 179.9° |
| N15 | C14 | C16 | H9 | 34.7° | 34.7° |
| N15 | C14 | C16 | H10 | 84.1° | 154.7° |
| C9 | N15 | C14 | C13 | 2.2° | 0.0° |
| N15 | C9 | S8 | N10 | 177.0° | 180.0° |
| N15 | C9 | S8 | C7 | 177.9° | 180.0° |
| N15 | C9 | N10 | C11 | 0.3° | 0.0° |
| N15 | C9 | N10 | C6 | 178.2° | 180.0° |
| C14 | C13 | C11 | H1 | 180.0° | 179.9° |
| C14 | C13 | C11 | N10 | 0.2° | 0.0° |
| C14 | C13 | C11 | O12 | 178.6° | 180.0° |
| C13 | C14 | C16 | H9 | 149.6° | 145.0° |
| C13 | C14 | C16 | H10 | 91.6° | 25.0° |
| S8 | C9 | N10 | C11 | 176.6° | 180.0° |
| S8 | C9 | N10 | C6 | 1.3° | 0.0° |
| C9 | S8 | C7 | C6 | 0.1° | 0.0° |
| C9 | S8 | C7 | C28 | 179.2° | 180.0° |
| N10 | C9 | S8 | C7 | 0.8° | 0.0° |
| C9 | N10 | C11 | C13 | 0.7° | 0.0° |
| C9 | N10 | C11 | C6 | 177.5° | 180.0° |
| C9 | N10 | C11 | O12 | 178.1° | 180.0° |
| C9 | N10 | C6 | C7 | 1.3° | 0.0° |
| C9 | N10 | C6 | C4 | 176.1° | 180.0° |
| S8 | C7 | C6 | N10 | 0.6° | 0.0° |
| S8 | C7 | C6 | C28 | 179.2° | 180.0° |
| S8 | C7 | C6 | C4 | 176.7° | 180.0° |
| S8 | C7 | C28 | H14 | 0.0° | 85.2° |
| S8 | C7 | C28 | H15 | 120.0° | 34.7° |
| S8 | C7 | C28 | H16 | 120.0° | 154.7° |
| C13 | C11 | N10 | O12 | 178.8° | 179.9° |
| C13 | C11 | N10 | C6 | 176.8° | 179.9° |
| C1 | C2 | N3 | H7 | 120.3° | 120.1° |
| C1 | C2 | N3 | H8 | 120.3° | 120.0° |
| C1 | C2 | N3 | C4 | 126.0° | 180.0° |
| C1 | C2 | N3 | H3 | 54.0° | 0.0° |
| C2 | C1 | H4 | H5 | 120.0° | 119.9° |
| C2 | C1 | H4 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 119.1° | 120.0° |
| C11 | N10 | C6 | C7 | 176.4° | 180.0° |
| C11 | N10 | C6 | C4 | 6.2° | 0.0° |
| N10 | C11 | C13 | H1 | 179.8° | 179.9° |
| C6 | N10 | C11 | O12 | 4.4° | 0.0° |
| N10 | C6 | C7 | C4 | 177.4° | 179.9° |
| N10 | C6 | C7 | C28 | 179.9° | 180.0° |
| N10 | C6 | C4 | N3 | 79.6° | 93.6° |
| N10 | C6 | C4 | O5 | 98.3° | 86.6° |
| O12 | C11 | C13 | H1 | 1.4° | 0.0° |
| C7 | C6 | C4 | N3 | 97.5° | 86.3° |
| C7 | C6 | C4 | O5 | 84.6° | 93.4° |
| C6 | C7 | C28 | H14 | 179.2° | 94.8° |
| C6 | C7 | C28 | H15 | 60.8° | 145.2° |
| C6 | C7 | C28 | H16 | 59.2° | 25.2° |
| C28 | C7 | C6 | C4 | 2.5° | 0.1° |
| C7 | C28 | H14 | H15 | 120.0° | 120.0° |
| C7 | C28 | H14 | H16 | 120.0° | 120.0° |
| C7 | C28 | H15 | H16 | 120.0° | 120.0° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C6 | 174.2° | 175.3° |
| C2 | N3 | C4 | O5 | 8.0° | 5.0° |
| N3 | C2 | C1 | H4 | 180.0° | 60.1° |
| N3 | C2 | C1 | H5 | 60.0° | 180.0° |
| N3 | C2 | C1 | H6 | 60.0° | 60.0° |
| N3 | C2 | H7 | H8 | 119.1° | 120.0° |
| N3 | C4 | C6 | O5 | 177.9° | 179.8° |
| C4 | N3 | C2 | H7 | 113.7° | 59.9° |
| C4 | N3 | C2 | H8 | 5.7° | 60.0° |
| C6 | C4 | N3 | H3 | 5.8° | 4.7° |
| O5 | C4 | N3 | H3 | 172.1° | 175.0° |
| H3 | N3 | C2 | H7 | 66.3° | 120.0° |
| H3 | N3 | C2 | H8 | 174.3° | 120.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H4 | C1 | C2 | H7 | 59.7° | 60.0° |
| H4 | C1 | C2 | H8 | 59.7° | 180.0° |
| H5 | C1 | C2 | H7 | 60.3° | 60.0° |
| H5 | C1 | C2 | H8 | 179.7° | 60.1° |
| H6 | C1 | C2 | H7 | 179.7° | 180.0° |
| H6 | C1 | C2 | H8 | 60.3° | 59.9° |
| H11 | C18 | C19 | H12 | 0.2° | 0.0° |
| H12 | C19 | C20 | H13 | 0.4° | 0.0° |
| H14 | C28 | H15 | H16 | 120.0° | 120.0° |
