37J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.40Å | 1.36Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C17 | sing | 1.36Å | 1.34Å | Aromatic |
| N4 | C19 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | S | sing | 1.71Å | 1.62Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.61Å | Aromatic |
| N5 | C19 | sing | 1.38Å | 1.38Å | |
| N5 | C4 | sing | 1.35Å | 1.39Å | |
| C19 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| F2 | C12 | sing | 1.40Å | 1.35Å | |
| C2 | C4 | sing | 1.47Å | 1.50Å | |
| C2 | N1 | sing | 1.34Å | 1.31Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.19Å | |
| C16 | N3 | sing | 1.38Å | 1.32Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.51Å | 1.52Å | |
| F5 | C20 | sing | 1.40Å | 1.34Å | |
| C3 | N1 | doub | 1.29Å | 1.32Å | Aromatic |
| C3 | N2 | sing | 1.39Å | 1.38Å | |
| C12 | O3 | sing | 1.43Å | 1.38Å | |
| C12 | F3 | sing | 1.40Å | 1.34Å | |
| C12 | F1 | sing | 1.40Å | 1.35Å | |
| C20 | F6 | sing | 1.40Å | 1.36Å | |
| C20 | F4 | sing | 1.40Å | 1.31Å | |
| O3 | C7 | sing | 1.36Å | 1.34Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C7 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C13 | 119.1° | 119.8° |
| C18 | C17 | N4 | 128.1° | 133.4° |
| C18 | C17 | C16 | 121.4° | 119.5° |
| C17 | C18 | H4 | 120.5° | 120.1° |
| C18 | C13 | C14 | 120.3° | 120.5° |
| C13 | C18 | H4 | 120.4° | 120.1° |
| C18 | C13 | H5 | 119.9° | 119.7° |
| C17 | N4 | C19 | 102.3° | 109.6° |
| N4 | C17 | C16 | 110.4° | 107.1° |
| N4 | C19 | N5 | 120.1° | 125.0° |
| N4 | C19 | N3 | 114.2° | 109.9° |
| S | C1 | C2 | 109.6° | 109.2° |
| C1 | S | C3 | 92.8° | 90.7° |
| S | C1 | H7 | 125.2° | 125.4° |
| C1 | C2 | C4 | 129.0° | 122.6° |
| C1 | C2 | N1 | 112.2° | 115.0° |
| C2 | C1 | H7 | 125.2° | 125.4° |
| C17 | C16 | N3 | 108.5° | 106.1° |
| C17 | C16 | C15 | 121.8° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.4° |
| C13 | C14 | C20 | 118.6° | 119.8° |
| C14 | C13 | H5 | 119.9° | 119.8° |
| S | C3 | N1 | 112.9° | 109.5° |
| S | C3 | N2 | 129.9° | 125.2° |
| C19 | N5 | C4 | 126.6° | 120.0° |
| N5 | C19 | N3 | 125.7° | 125.1° |
| C19 | N5 | H6 | 116.7° | 120.0° |
| N5 | C4 | C2 | 120.5° | 120.0° |
| N5 | C4 | O1 | 120.8° | 120.0° |
| C4 | N5 | H6 | 116.7° | 120.0° |
| C19 | N3 | C16 | 104.5° | 107.3° |
| C19 | N3 | H1 | 127.7° | 126.4° |
| F2 | C12 | O3 | 103.8° | 109.5° |
| F2 | C12 | F3 | 110.4° | 109.5° |
| F2 | C12 | F1 | 116.7° | 109.5° |
| C4 | C2 | N1 | 118.7° | 122.5° |
| C2 | C4 | O1 | 118.7° | 120.0° |
| C2 | N1 | C3 | 112.4° | 115.7° |
| O2 | C5 | N2 | 116.2° | 120.0° |
| O2 | C5 | C6 | 126.1° | 120.0° |
| N3 | C16 | C15 | 129.7° | 133.9° |
| C16 | N3 | H1 | 127.8° | 126.4° |
| C16 | C15 | C14 | 117.4° | 119.9° |
| C16 | C15 | H3 | 121.3° | 120.1° |
| C15 | C14 | C20 | 121.4° | 119.8° |
| C14 | C15 | H3 | 121.3° | 120.1° |
| C14 | C20 | F5 | 113.7° | 109.5° |
| C14 | C20 | F6 | 110.9° | 109.5° |
| C14 | C20 | F4 | 111.4° | 109.4° |
| F5 | C20 | F6 | 110.8° | 109.5° |
| F5 | C20 | F4 | 103.7° | 109.5° |
| N1 | C3 | N2 | 117.1° | 125.3° |
| C3 | N2 | C5 | 124.4° | 120.0° |
| C3 | N2 | H8 | 117.8° | 119.9° |
| O3 | C12 | F3 | 109.7° | 109.5° |
| O3 | C12 | F1 | 106.3° | 109.4° |
| C12 | O3 | C7 | 124.1° | 116.9° |
| F3 | C12 | F1 | 109.6° | 109.4° |
| F6 | C20 | F4 | 105.8° | 109.5° |
| O3 | C7 | C6 | 116.3° | 120.1° |
| O3 | C7 | C8 | 121.7° | 120.2° |
| N2 | C5 | C6 | 117.7° | 120.0° |
| C5 | N2 | H8 | 117.8° | 120.1° |
| C5 | C6 | C7 | 121.5° | 120.2° |
| C5 | C6 | C11 | 119.2° | 120.2° |
| C6 | C7 | C8 | 122.1° | 119.7° |
| C7 | C6 | C11 | 119.3° | 119.6° |
| C7 | C8 | C9 | 118.0° | 120.1° |
| C7 | C8 | H12 | 121.0° | 119.9° |
| C6 | C11 | C10 | 118.7° | 119.9° |
| C6 | C11 | H9 | 120.7° | 120.1° |
| C8 | C9 | C10 | 120.1° | 120.4° |
| C8 | C9 | H11 | 120.0° | 119.9° |
| C9 | C8 | H12 | 121.0° | 119.9° |
| C11 | C10 | C9 | 121.9° | 120.3° |
| C10 | C11 | H9 | 120.6° | 120.0° |
| C11 | C10 | H10 | 119.1° | 119.8° |
| C9 | C10 | H10 | 119.1° | 119.9° |
| C10 | C9 | H11 | 119.9° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C13 | H4 | 180.0° | 179.9° |
| C18 | C17 | N4 | C16 | 177.6° | 180.0° |
| C18 | C17 | N4 | C19 | 178.2° | 180.0° |
| C17 | C18 | C13 | C14 | 2.5° | 0.1° |
| C18 | C17 | C16 | N3 | 179.2° | 179.8° |
| C18 | C17 | C16 | C15 | 0.3° | 0.2° |
| C17 | C18 | C13 | H5 | 177.5° | 180.0° |
| C13 | C18 | C17 | N4 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 2.4° | 0.0° |
| C18 | C13 | C14 | H5 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 0.4° | 0.3° |
| C18 | C13 | C14 | C20 | 178.0° | 179.9° |
| C17 | N4 | C19 | N5 | 177.1° | 180.0° |
| C17 | N4 | C19 | N3 | 0.3° | 0.1° |
| N4 | C17 | C16 | N3 | 1.3° | 0.1° |
| N4 | C17 | C16 | C15 | 178.1° | 179.8° |
| N4 | C17 | C18 | H4 | 0.2° | 0.1° |
| C19 | N4 | C17 | C16 | 0.6° | 0.0° |
| N4 | C19 | N5 | N3 | 176.4° | 179.9° |
| N4 | C19 | N5 | C4 | 170.6° | 179.9° |
| N4 | C19 | N3 | C16 | 1.1° | 0.2° |
| N4 | C19 | N3 | H1 | 178.9° | 179.9° |
| N4 | C19 | N5 | H6 | 9.4° | 0.1° |
| S | C1 | C2 | H7 | 180.0° | 180.0° |
| S | C1 | C2 | C4 | 178.9° | 180.0° |
| S | C1 | C2 | N1 | 0.0° | 0.0° |
| C1 | S | C3 | N1 | 1.6° | 0.0° |
| C1 | S | C3 | N2 | 178.1° | 180.0° |
| C2 | C1 | S | C3 | 0.9° | 0.0° |
| C1 | C2 | C4 | N5 | 3.1° | 180.0° |
| C1 | C2 | C4 | N1 | 178.8° | 180.0° |
| C1 | C2 | C4 | O1 | 178.1° | 0.1° |
| C1 | C2 | N1 | C3 | 1.1° | 0.0° |
| C17 | C16 | N3 | C19 | 1.4° | 0.2° |
| C17 | C16 | N3 | C15 | 179.4° | 180.0° |
| C17 | C16 | C15 | C14 | 1.8° | 0.4° |
| C17 | C16 | N3 | H1 | 178.6° | 179.9° |
| C17 | C16 | C15 | H3 | 178.2° | 179.7° |
| C16 | C17 | C18 | H4 | 177.6° | 180.0° |
| C13 | C14 | C15 | C16 | 1.7° | 0.4° |
| C13 | C14 | C15 | C20 | 178.4° | 179.6° |
| C13 | C14 | C20 | F5 | 23.3° | 30.4° |
| C13 | C14 | C20 | F6 | 102.3° | 89.6° |
| C13 | C14 | C20 | F4 | 140.0° | 150.3° |
| C13 | C14 | C15 | H3 | 178.3° | 179.6° |
| C14 | C13 | C18 | H4 | 177.5° | 180.0° |
| S | C3 | N1 | C2 | 1.8° | 0.0° |
| S | C3 | N1 | N2 | 177.0° | 179.9° |
| S | C3 | N2 | C5 | 5.4° | 0.1° |
| C3 | S | C1 | H7 | 179.1° | 180.0° |
| S | C3 | N2 | H8 | 174.5° | 180.0° |
| C19 | N5 | C4 | H6 | 180.0° | 180.0° |
| C19 | N5 | C4 | C2 | 172.9° | 180.0° |
| N5 | C19 | N3 | C16 | 177.7° | 179.9° |
| C19 | N5 | C4 | O1 | 5.9° | 0.0° |
| N5 | C19 | N3 | H1 | 2.4° | 0.2° |
| C4 | N5 | C19 | N3 | 5.8° | 0.2° |
| N5 | C4 | C2 | O1 | 178.8° | 179.9° |
| N5 | C4 | C2 | N1 | 175.7° | 0.0° |
| C19 | N3 | C16 | H1 | 180.0° | 179.7° |
| C19 | N3 | C16 | C15 | 177.9° | 179.7° |
| N3 | C19 | N5 | H6 | 174.2° | 179.8° |
| F2 | C12 | O3 | F3 | 117.9° | 120.0° |
| F2 | C12 | O3 | F1 | 123.6° | 120.0° |
| F2 | C12 | F3 | F1 | 129.8° | 120.0° |
| F2 | C12 | O3 | C7 | 173.3° | 60.0° |
| C4 | C2 | N1 | C3 | 179.8° | 180.0° |
| C2 | C4 | N5 | H6 | 7.1° | 0.0° |
| C4 | C2 | C1 | H7 | 1.1° | 0.0° |
| N1 | C2 | C4 | O1 | 3.1° | 179.9° |
| C2 | N1 | C3 | N2 | 178.8° | 180.0° |
| N1 | C2 | C1 | H7 | 180.0° | 180.0° |
| O2 | C5 | N2 | C3 | 10.7° | 0.1° |
| O2 | C5 | N2 | C6 | 178.9° | 180.0° |
| O2 | C5 | C6 | C7 | 36.1° | 0.3° |
| O2 | C5 | C6 | C11 | 145.0° | 179.9° |
| O2 | C5 | N2 | H8 | 169.3° | 180.0° |
| N3 | C16 | C15 | C14 | 178.9° | 179.7° |
| N3 | C16 | C15 | H3 | 1.1° | 0.3° |
| C16 | C15 | C14 | H3 | 180.0° | 179.9° |
| C16 | C15 | C14 | C20 | 179.9° | 180.0° |
| C15 | C16 | N3 | H1 | 2.0° | 0.0° |
| O1 | C4 | N5 | H6 | 174.1° | 180.0° |
| C15 | C14 | C20 | F5 | 158.3° | 150.0° |
| C15 | C14 | C20 | F6 | 76.1° | 89.9° |
| C15 | C14 | C20 | F4 | 41.6° | 30.1° |
| C15 | C14 | C13 | H5 | 179.6° | 179.8° |
| C14 | C20 | F5 | F6 | 125.7° | 120.0° |
| C14 | C20 | F5 | F4 | 121.1° | 120.0° |
| C14 | C20 | F6 | F4 | 121.0° | 120.0° |
| C20 | C14 | C15 | H3 | 0.1° | 0.0° |
| C20 | C14 | C13 | H5 | 2.0° | 0.2° |
| F5 | C20 | F6 | F4 | 111.8° | 120.0° |
| N1 | C3 | N2 | C5 | 171.0° | 180.0° |
| N1 | C3 | N2 | H8 | 9.1° | 0.1° |
| C3 | N2 | C5 | H8 | 180.0° | 179.9° |
| C3 | N2 | C5 | C6 | 168.2° | 180.0° |
| O3 | C12 | F3 | F1 | 116.4° | 119.9° |
| C12 | O3 | C7 | C6 | 156.0° | 180.0° |
| C12 | O3 | C7 | C8 | 25.2° | 0.3° |
| F3 | C12 | O3 | C7 | 68.8° | 60.0° |
| F1 | C12 | O3 | C7 | 49.7° | 180.0° |
| O3 | C7 | C6 | C5 | 1.1° | 0.1° |
| O3 | C7 | C6 | C8 | 178.7° | 179.7° |
| O3 | C7 | C6 | C11 | 180.0° | 179.8° |
| O3 | C7 | C8 | C9 | 179.3° | 179.7° |
| O3 | C7 | C8 | H12 | 0.7° | 0.0° |
| N2 | C5 | C6 | C7 | 142.7° | 179.8° |
| N2 | C5 | C6 | C11 | 36.2° | 0.0° |
| C5 | C6 | C7 | C11 | 178.9° | 179.8° |
| C5 | C6 | C7 | C8 | 179.8° | 179.7° |
| C5 | C6 | C11 | C10 | 179.6° | 180.0° |
| C6 | C5 | N2 | H8 | 11.8° | 0.0° |
| C5 | C6 | C11 | H9 | 0.3° | 0.1° |
| C6 | C7 | C8 | C9 | 0.7° | 0.6° |
| C7 | C6 | C11 | C10 | 0.7° | 0.2° |
| C7 | C6 | C11 | H9 | 179.3° | 179.8° |
| C6 | C7 | C8 | H12 | 179.3° | 179.8° |
| C8 | C7 | C6 | C11 | 1.3° | 0.5° |
| C7 | C8 | C9 | H12 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.5° | 0.3° |
| C7 | C8 | C9 | H11 | 179.4° | 179.7° |
| C6 | C11 | C10 | H9 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 0.5° | 0.1° |
| C6 | C11 | C10 | H10 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 178.9° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | H11 | 178.9° | 180.0° |
| C9 | C10 | C11 | H9 | 179.6° | 180.0° |
| C10 | C9 | C8 | H12 | 179.5° | 180.0° |
| H4 | C18 | C13 | H5 | 2.5° | 0.1° |
| H9 | C11 | C10 | H10 | 0.5° | 0.0° |
| H10 | C10 | C9 | H11 | 1.2° | 0.0° |
| H11 | C9 | C8 | H12 | 0.6° | 0.0° |
