80H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| F | C16 | sing | 1.35Å | 1.35Å | |
| CL | C15 | sing | 1.74Å | 1.74Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| N4 | C10 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N5 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.47Å | |
| N6 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| N6 | C9 | sing | 1.33Å | 1.31Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C18 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.44Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| N3 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | N2 | sing | 1.39Å | 1.36Å | |
| C1 | S | sing | 1.81Å | 1.76Å | |
| N2 | C7 | sing | 1.46Å | 1.47Å | |
| S | N | sing | 1.66Å | 1.66Å | |
| S | O | doub | 1.42Å | 1.42Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 118.9° | 119.3° |
| C4 | C3 | N1 | 123.4° | 120.9° |
| C3 | C4 | H7 | 120.6° | 120.4° |
| C4 | C3 | H12 | 118.3° | 119.5° |
| C4 | C5 | C6 | 120.8° | 118.5° |
| C4 | C5 | H6 | 119.6° | 120.8° |
| C5 | C4 | H7 | 120.6° | 120.3° |
| C3 | N1 | C2 | 116.3° | 121.7° |
| N1 | C3 | H12 | 118.3° | 119.6° |
| F | C16 | C15 | 119.5° | 120.2° |
| F | C16 | C11 | 119.8° | 120.1° |
| CL | C15 | C16 | 119.9° | 119.8° |
| CL | C15 | C14 | 119.9° | 119.8° |
| C15 | C16 | C11 | 120.6° | 119.7° |
| C16 | C15 | C14 | 120.2° | 120.4° |
| C16 | C11 | N4 | 132.3° | 134.0° |
| C16 | C11 | C12 | 117.8° | 119.8° |
| C15 | C14 | C13 | 120.4° | 120.7° |
| C15 | C14 | H3 | 119.8° | 119.6° |
| N4 | C11 | C12 | 109.9° | 106.2° |
| C11 | N4 | C10 | 104.9° | 107.1° |
| C11 | N4 | H8 | 127.6° | 126.4° |
| C11 | C12 | C13 | 122.5° | 119.4° |
| C11 | C12 | N5 | 105.8° | 107.3° |
| N4 | C10 | N5 | 112.5° | 109.7° |
| N4 | C10 | C9 | 128.2° | 125.1° |
| C10 | N4 | H8 | 127.5° | 126.5° |
| C5 | C6 | C2 | 115.1° | 119.1° |
| C5 | C6 | C7 | 122.2° | 120.5° |
| C6 | C5 | H6 | 119.6° | 120.7° |
| C14 | C13 | C12 | 118.4° | 119.9° |
| C14 | C13 | H2 | 120.8° | 120.1° |
| C13 | C14 | H3 | 119.8° | 119.6° |
| N1 | C2 | C6 | 125.5° | 120.5° |
| N1 | C2 | N | 116.4° | 119.7° |
| C13 | C12 | N5 | 131.6° | 133.3° |
| C12 | C13 | H2 | 120.8° | 120.0° |
| C12 | N5 | C10 | 106.9° | 109.8° |
| N5 | C10 | C9 | 119.3° | 125.1° |
| C10 | C9 | N6 | 116.2° | 119.2° |
| C10 | C9 | N3 | 116.7° | 119.2° |
| C17 | N6 | C9 | 115.1° | 120.9° |
| N6 | C17 | C18 | 123.8° | 119.3° |
| N6 | C17 | H10 | 118.1° | 120.3° |
| N6 | C9 | N3 | 127.0° | 121.6° |
| C17 | C18 | C8 | 115.9° | 118.4° |
| C17 | C18 | H1 | 122.0° | 120.8° |
| C18 | C17 | H10 | 118.1° | 120.3° |
| C9 | N3 | C8 | 116.2° | 120.6° |
| O1 | S | C1 | 108.5° | 110.5° |
| O1 | S | N | 106.0° | 104.3° |
| O1 | S | O | 119.8° | 121.0° |
| C18 | C8 | N3 | 122.0° | 119.1° |
| C18 | C8 | N2 | 119.8° | 120.4° |
| C8 | C18 | H1 | 122.1° | 120.8° |
| C6 | C2 | N | 118.1° | 119.7° |
| C2 | C6 | C7 | 122.7° | 120.4° |
| C2 | N | S | 117.8° | 120.0° |
| C2 | N | C | 115.2° | 120.0° |
| C6 | C7 | N2 | 118.3° | 109.5° |
| C6 | C7 | H4 | 107.2° | 109.4° |
| C6 | C7 | H5 | 107.2° | 109.5° |
| N3 | C8 | N2 | 118.1° | 120.5° |
| C8 | N2 | C7 | 123.8° | 120.0° |
| C8 | N2 | H11 | 105.8° | 120.0° |
| C1 | S | N | 108.0° | 104.4° |
| C1 | S | O | 107.2° | 110.5° |
| S | C1 | H16 | 109.5° | 109.4° |
| S | C1 | H17 | 109.5° | 109.4° |
| S | C1 | H18 | 109.4° | 109.5° |
| N2 | C7 | H4 | 107.2° | 109.5° |
| N2 | C7 | H5 | 107.2° | 109.5° |
| C7 | N2 | H11 | 105.8° | 120.0° |
| N | S | O | 106.9° | 104.3° |
| S | N | C | 119.7° | 120.0° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H18 | 109.4° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C4 | C3 | N1 | H12 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | N1 | C2 | 0.7° | 0.3° |
| C3 | C4 | C5 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | N1 | 0.8° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C2 | 0.6° | 0.2° |
| C4 | C5 | C6 | C7 | 177.3° | 180.0° |
| C5 | C4 | C3 | H12 | 179.2° | 179.9° |
| C3 | N1 | C2 | C6 | 0.0° | 0.5° |
| C3 | N1 | C2 | N | 179.3° | 180.0° |
| N1 | C3 | C4 | H7 | 179.2° | 180.0° |
| F | C16 | C15 | CL | 1.2° | 0.4° |
| F | C16 | C15 | C11 | 179.0° | 179.6° |
| F | C16 | C15 | C14 | 178.5° | 180.0° |
| F | C16 | C11 | N4 | 4.1° | 0.4° |
| F | C16 | C11 | C12 | 178.8° | 180.0° |
| CL | C15 | C16 | C14 | 179.7° | 179.7° |
| CL | C15 | C16 | C11 | 179.8° | 180.0° |
| CL | C15 | C14 | C13 | 179.2° | 179.6° |
| CL | C15 | C14 | H3 | 0.9° | 0.3° |
| C15 | C16 | C11 | N4 | 176.9° | 179.9° |
| C15 | C16 | C11 | C12 | 0.2° | 0.4° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | H3 | 179.4° | 179.9° |
| C11 | C16 | C15 | C14 | 0.5° | 0.3° |
| C16 | C11 | N4 | C12 | 177.3° | 179.6° |
| C16 | C11 | N4 | C10 | 176.0° | 179.9° |
| C16 | C11 | C12 | C13 | 1.1° | 0.1° |
| C16 | C11 | C12 | N5 | 176.4° | 180.0° |
| C16 | C11 | N4 | H8 | 4.0° | 0.0° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.8° | 0.3° |
| C15 | C14 | C13 | H2 | 178.2° | 180.0° |
| C11 | N4 | C10 | H8 | 180.0° | 179.9° |
| N4 | C11 | C12 | C13 | 178.8° | 179.8° |
| N4 | C11 | C12 | N5 | 1.3° | 0.3° |
| C11 | N4 | C10 | N5 | 0.8° | 0.3° |
| C11 | N4 | C10 | C9 | 179.6° | 180.0° |
| C12 | C11 | N4 | C10 | 1.3° | 0.3° |
| C11 | C12 | C13 | C14 | 2.1° | 0.2° |
| C11 | C12 | C13 | N5 | 176.8° | 179.9° |
| C11 | C12 | N5 | C10 | 0.8° | 0.2° |
| C11 | C12 | C13 | H2 | 177.9° | 179.9° |
| C12 | C11 | N4 | H8 | 178.7° | 179.6° |
| N4 | C10 | N5 | C12 | 0.0° | 0.0° |
| N4 | C10 | N5 | C9 | 179.6° | 179.8° |
| N4 | C10 | C9 | N6 | 1.0° | 0.6° |
| N4 | C10 | C9 | N3 | 177.4° | 180.0° |
| C5 | C6 | C2 | N1 | 0.6° | 0.5° |
| C5 | C6 | C2 | C7 | 177.9° | 179.8° |
| C5 | C6 | C2 | N | 178.7° | 179.9° |
| C5 | C6 | C7 | N2 | 27.2° | 100.9° |
| C5 | C6 | C7 | H4 | 148.5° | 19.1° |
| C5 | C6 | C7 | H5 | 94.1° | 139.1° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C14 | C13 | C12 | H2 | 180.0° | 179.7° |
| C14 | C13 | C12 | N5 | 174.7° | 179.6° |
| N1 | C2 | C6 | N | 179.3° | 179.5° |
| N1 | C2 | C6 | C7 | 177.2° | 179.7° |
| N1 | C2 | N | S | 61.4° | 86.9° |
| N1 | C2 | N | C | 88.8° | 93.1° |
| C2 | N1 | C3 | H12 | 179.3° | 179.8° |
| C13 | C12 | N5 | C10 | 178.0° | 180.0° |
| C12 | C13 | C14 | H3 | 178.2° | 179.8° |
| C12 | N5 | C10 | C9 | 179.6° | 179.8° |
| N5 | C12 | C13 | H2 | 5.3° | 0.1° |
| N5 | C10 | C9 | N6 | 179.4° | 179.2° |
| N5 | C10 | C9 | N3 | 2.1° | 0.3° |
| N5 | C10 | N4 | H8 | 179.2° | 179.7° |
| C10 | C9 | N6 | C17 | 176.9° | 179.8° |
| C10 | C9 | N6 | N3 | 178.3° | 179.5° |
| C10 | C9 | N3 | C8 | 176.9° | 180.0° |
| C9 | C10 | N4 | H8 | 0.4° | 0.1° |
| N6 | C17 | C18 | H10 | 180.0° | 179.4° |
| C17 | N6 | C9 | N3 | 1.4° | 0.8° |
| N6 | C17 | C18 | C8 | 0.8° | 0.1° |
| N6 | C17 | C18 | H1 | 179.1° | 179.7° |
| C9 | N6 | C17 | C18 | 0.2° | 0.5° |
| N6 | C9 | N3 | C8 | 1.4° | 0.5° |
| C9 | N6 | C17 | H10 | 179.8° | 180.0° |
| C17 | C18 | C8 | H1 | 180.0° | 179.8° |
| C17 | C18 | C8 | N3 | 0.9° | 0.2° |
| C17 | C18 | C8 | N2 | 175.7° | 179.8° |
| C9 | N3 | C8 | C18 | 0.1° | 0.0° |
| C9 | N3 | C8 | N2 | 176.7° | 180.0° |
| O1 | S | N | C2 | 32.0° | 26.0° |
| O1 | S | C1 | N | 114.5° | 111.7° |
| O1 | S | C1 | O | 130.6° | 136.7° |
| O1 | S | N | O | 128.9° | 127.9° |
| O1 | S | N | C | 179.3° | 153.9° |
| O1 | S | C1 | H16 | 180.0° | 171.7° |
| O1 | S | C1 | H17 | 60.0° | 68.4° |
| O1 | S | C1 | H18 | 60.0° | 51.7° |
| C18 | C8 | N3 | N2 | 176.6° | 180.0° |
| C18 | C8 | N2 | C7 | 176.8° | 0.0° |
| C8 | C18 | C17 | H10 | 179.2° | 179.5° |
| C18 | C8 | N2 | H11 | 61.2° | 180.0° |
| C2 | C6 | C7 | N2 | 150.6° | 78.9° |
| C6 | C2 | N | S | 119.3° | 92.5° |
| C6 | C2 | N | C | 90.6° | 87.4° |
| C2 | C6 | C7 | H4 | 29.3° | 161.1° |
| C2 | C6 | C7 | H5 | 88.2° | 41.1° |
| C2 | C6 | C5 | H6 | 179.4° | 179.8° |
| N | C2 | C6 | C7 | 3.5° | 0.3° |
| C2 | N | S | C1 | 84.2° | 90.0° |
| C2 | N | S | C | 148.8° | 180.0° |
| C2 | N | S | O | 160.8° | 153.9° |
| C2 | N | C | H13 | 180.0° | 95.2° |
| C2 | N | C | H14 | 60.0° | 144.7° |
| C2 | N | C | H15 | 60.0° | 24.8° |
| C6 | C7 | N2 | C8 | 87.3° | 180.0° |
| C6 | C7 | N2 | H4 | 121.3° | 120.0° |
| C6 | C7 | N2 | H5 | 121.3° | 120.0° |
| C6 | C7 | H4 | H5 | 116.0° | 120.0° |
| C7 | C6 | C5 | H6 | 2.7° | 0.0° |
| C6 | C7 | N2 | H11 | 34.6° | 0.0° |
| N3 | C8 | N2 | C7 | 0.1° | 180.0° |
| N3 | C8 | C18 | H1 | 179.1° | 180.0° |
| N3 | C8 | N2 | H11 | 122.1° | 0.0° |
| C8 | N2 | C7 | H11 | 121.9° | 180.0° |
| N2 | C8 | C18 | H1 | 4.3° | 0.0° |
| C8 | N2 | C7 | H4 | 34.0° | 60.0° |
| C8 | N2 | C7 | H5 | 151.4° | 60.0° |
| C1 | S | N | O | 115.0° | 116.0° |
| C1 | S | N | C | 64.6° | 90.0° |
| S | C1 | H16 | H17 | 120.0° | 119.9° |
| S | C1 | H16 | H18 | 120.0° | 120.0° |
| S | C1 | H17 | H18 | 120.0° | 120.0° |
| N2 | C7 | H4 | H5 | 116.0° | 120.0° |
| S | N | C | H13 | 30.5° | 84.8° |
| S | N | C | H14 | 89.5° | 35.3° |
| S | N | C | H15 | 150.5° | 155.2° |
| N | S | C1 | H16 | 65.4° | 60.0° |
| N | S | C1 | H17 | 174.6° | 180.0° |
| N | S | C1 | H18 | 54.5° | 60.0° |
| O | S | N | C | 50.4° | 26.0° |
| O | S | C1 | H16 | 49.4° | 51.6° |
| O | S | C1 | H17 | 70.6° | 68.4° |
| O | S | C1 | H18 | 169.4° | 171.6° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| H1 | C18 | C17 | H10 | 0.9° | 0.3° |
| H2 | C13 | C14 | H3 | 1.8° | 0.1° |
| H4 | C7 | N2 | H11 | 155.9° | 120.0° |
| H5 | C7 | N2 | H11 | 86.6° | 120.0° |
| H6 | C5 | C4 | H7 | 0.1° | 0.0° |
| H7 | C4 | C3 | H12 | 0.8° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
| H16 | C1 | H17 | H18 | 120.0° | 120.1° |
