3YR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C10 | doub | 1.22Å | 1.21Å | |
| C8 | S | sing | 1.71Å | 1.65Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.72Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.46Å | |
| C10 | N1 | sing | 1.35Å | 1.32Å | |
| C12 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C11 | sing | 1.40Å | 1.35Å | |
| C11 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| F1 | C1 | sing | 1.35Å | 1.34Å | |
| N4 | C7 | doub | 1.30Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.40Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O1 | sing | 1.36Å | 1.38Å | |
| C1 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C16 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | F2 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | N3 | sing | 1.49Å | 1.44Å | |
| C19 | C16 | sing | 1.54Å | 1.53Å | |
| N3 | C18 | sing | 1.49Å | 1.45Å | |
| C16 | C17 | sing | 1.54Å | 1.52Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.54Å | 1.51Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 1.01Å | 1.00Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C10 | C9 | 120.1° | 120.0° |
| O2 | C10 | N1 | 125.4° | 120.1° |
| S | C8 | C9 | 108.2° | 109.1° |
| C8 | S | C7 | 94.9° | 90.6° |
| S | C8 | H1 | 125.9° | 125.5° |
| C8 | C9 | C10 | 126.3° | 122.5° |
| C8 | C9 | N4 | 114.3° | 115.1° |
| C9 | C8 | H1 | 125.9° | 125.4° |
| S | C7 | N4 | 107.1° | 109.4° |
| S | C7 | C6 | 124.6° | 125.3° |
| C9 | C10 | N1 | 114.5° | 120.0° |
| C10 | C9 | N4 | 119.4° | 122.4° |
| C10 | N1 | C11 | 124.3° | 120.0° |
| C10 | N1 | H6 | 117.9° | 120.1° |
| N2 | C12 | C11 | 118.7° | 120.7° |
| C12 | N2 | C13 | 121.8° | 121.9° |
| N2 | C12 | H2 | 120.7° | 119.6° |
| C12 | C11 | N1 | 123.8° | 120.5° |
| C12 | C11 | C15 | 120.7° | 119.0° |
| C11 | C12 | H2 | 120.7° | 119.6° |
| C9 | N4 | C7 | 115.5° | 115.8° |
| N2 | C13 | C14 | 122.1° | 121.0° |
| N2 | C13 | H8 | 118.9° | 119.5° |
| N1 | C11 | C15 | 115.5° | 120.5° |
| C11 | N1 | H6 | 117.9° | 120.0° |
| C11 | C15 | C14 | 119.2° | 118.3° |
| C11 | C15 | O1 | 118.4° | 120.9° |
| F1 | C1 | C6 | 119.6° | 120.1° |
| F1 | C1 | C2 | 120.0° | 120.1° |
| N4 | C7 | C6 | 128.2° | 125.3° |
| C7 | C6 | C1 | 121.8° | 120.2° |
| C7 | C6 | C5 | 119.6° | 120.2° |
| C13 | C14 | C15 | 117.4° | 119.1° |
| C13 | C14 | H7 | 121.3° | 120.4° |
| C14 | C13 | H8 | 118.9° | 119.5° |
| C14 | C15 | O1 | 122.4° | 120.9° |
| C15 | C14 | H7 | 121.3° | 120.5° |
| C15 | O1 | C16 | 122.7° | 117.0° |
| C6 | C1 | C2 | 120.4° | 119.8° |
| C1 | C6 | C5 | 118.6° | 119.6° |
| C1 | C2 | C3 | 121.1° | 120.1° |
| C1 | C2 | H4 | 119.5° | 119.9° |
| C6 | C5 | F2 | 120.6° | 120.1° |
| C6 | C5 | C4 | 121.3° | 119.8° |
| O1 | C16 | C19 | 108.8° | 110.3° |
| O1 | C16 | C17 | 108.7° | 110.3° |
| O1 | C16 | H9 | 112.2° | 110.3° |
| C2 | C3 | C4 | 118.8° | 120.4° |
| C2 | C3 | H3 | 120.6° | 119.8° |
| C3 | C2 | H4 | 119.4° | 119.9° |
| F2 | C5 | C4 | 118.2° | 120.1° |
| C5 | C4 | C3 | 119.9° | 120.2° |
| C5 | C4 | H5 | 120.0° | 119.9° |
| N3 | C19 | C16 | 101.1° | 104.6° |
| C19 | N3 | C18 | 114.8° | 104.2° |
| N3 | C19 | H10 | 111.5° | 110.4° |
| N3 | C19 | H11 | 111.5° | 110.4° |
| C19 | N3 | H12 | 108.1° | 111.0° |
| C19 | C16 | C17 | 105.2° | 105.0° |
| C19 | C16 | H9 | 110.8° | 110.4° |
| C16 | C19 | H10 | 111.5° | 110.4° |
| C16 | C19 | H11 | 111.5° | 110.4° |
| N3 | C18 | C17 | 103.7° | 104.6° |
| C18 | N3 | H12 | 108.1° | 111.0° |
| N3 | C18 | H14 | 110.9° | 110.5° |
| N3 | C18 | H15 | 110.9° | 110.4° |
| C16 | C17 | C18 | 103.9° | 105.1° |
| C17 | C16 | H9 | 110.9° | 110.3° |
| C16 | C17 | H16 | 110.8° | 110.3° |
| C16 | C17 | H17 | 110.9° | 110.4° |
| C4 | C3 | H3 | 120.6° | 119.8° |
| C3 | C4 | H5 | 120.1° | 119.9° |
| C17 | C18 | H14 | 110.9° | 110.4° |
| C17 | C18 | H15 | 110.9° | 110.4° |
| C18 | C17 | H16 | 110.8° | 110.3° |
| C18 | C17 | H17 | 110.8° | 110.3° |
| H10 | C19 | H11 | 109.4° | 110.5° |
| H14 | C18 | H15 | 109.5° | 110.5° |
| H16 | C17 | H17 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C9 | C8 | 0.4° | 0.2° |
| O2 | C10 | C9 | N1 | 179.0° | 180.0° |
| O2 | C10 | C9 | N4 | 179.8° | 180.0° |
| O2 | C10 | N1 | C11 | 8.1° | 5.6° |
| O2 | C10 | N1 | H6 | 171.9° | 174.4° |
| S | C8 | C9 | H1 | 180.0° | 180.0° |
| S | C8 | C9 | C10 | 179.6° | 179.7° |
| S | C8 | C9 | N4 | 0.2° | 0.0° |
| C8 | S | C7 | N4 | 0.1° | 0.0° |
| C8 | S | C7 | C6 | 180.0° | 180.0° |
| C9 | C8 | S | C7 | 0.1° | 0.0° |
| C8 | C9 | C10 | N4 | 179.4° | 179.7° |
| C8 | C9 | C10 | N1 | 178.6° | 179.7° |
| C8 | C9 | N4 | C7 | 0.3° | 0.0° |
| S | C7 | N4 | C9 | 0.2° | 0.0° |
| S | C7 | N4 | C6 | 179.9° | 180.0° |
| S | C7 | C6 | C1 | 0.5° | 179.5° |
| S | C7 | C6 | C5 | 179.9° | 0.0° |
| C7 | S | C8 | H1 | 179.9° | 180.0° |
| C9 | C10 | N1 | C11 | 172.9° | 174.4° |
| C10 | C9 | N4 | C7 | 179.7° | 179.7° |
| C10 | C9 | C8 | H1 | 0.4° | 0.2° |
| C9 | C10 | N1 | H6 | 7.0° | 5.6° |
| C10 | N1 | C11 | C12 | 0.7° | 24.7° |
| N1 | C10 | C9 | N4 | 0.8° | 0.0° |
| C10 | N1 | C11 | H6 | 180.0° | 180.0° |
| C10 | N1 | C11 | C15 | 176.8° | 155.6° |
| N2 | C12 | C11 | H2 | 180.0° | 180.0° |
| N2 | C12 | C11 | N1 | 178.6° | 179.7° |
| N2 | C12 | C11 | C15 | 1.2° | 0.0° |
| C12 | N2 | C13 | C14 | 0.1° | 0.0° |
| C12 | N2 | C13 | H8 | 179.9° | 180.0° |
| C11 | C12 | N2 | C13 | 0.9° | 0.0° |
| C12 | C11 | N1 | C15 | 177.6° | 179.7° |
| C12 | C11 | C15 | C14 | 0.7° | 0.0° |
| C12 | C11 | C15 | O1 | 179.4° | 180.0° |
| C12 | C11 | N1 | H6 | 179.3° | 155.2° |
| C9 | N4 | C7 | C6 | 179.9° | 180.0° |
| N4 | C9 | C8 | H1 | 179.8° | 180.0° |
| N2 | C13 | C14 | H8 | 180.0° | 180.0° |
| N2 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | N2 | C12 | H2 | 179.1° | 180.0° |
| N2 | C13 | C14 | H7 | 179.6° | 180.0° |
| N1 | C11 | C15 | C14 | 178.3° | 179.7° |
| N1 | C11 | C15 | O1 | 1.8° | 0.3° |
| N1 | C11 | C12 | H2 | 1.4° | 0.3° |
| C11 | C15 | C14 | C13 | 0.1° | 0.0° |
| C11 | C15 | C14 | O1 | 179.9° | 180.0° |
| C11 | C15 | O1 | C16 | 172.5° | 175.2° |
| C15 | C11 | C12 | H2 | 178.8° | 180.0° |
| C15 | C11 | N1 | H6 | 3.1° | 24.4° |
| C11 | C15 | C14 | H7 | 179.9° | 180.0° |
| F1 | C1 | C6 | C7 | 1.8° | 0.0° |
| F1 | C1 | C6 | C2 | 178.0° | 179.7° |
| F1 | C1 | C6 | C5 | 178.7° | 179.5° |
| F1 | C1 | C2 | C3 | 178.3° | 179.8° |
| F1 | C1 | C2 | H4 | 1.7° | 0.3° |
| N4 | C7 | C6 | C1 | 179.7° | 0.5° |
| N4 | C7 | C6 | C5 | 0.2° | 180.0° |
| C7 | C6 | C1 | C5 | 179.5° | 179.5° |
| C7 | C6 | C1 | C2 | 179.8° | 179.7° |
| C7 | C6 | C5 | F2 | 1.0° | 0.1° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | O1 | 179.9° | 180.0° |
| C14 | C15 | O1 | C16 | 7.6° | 4.8° |
| C15 | C14 | C13 | H8 | 179.7° | 180.0° |
| C15 | O1 | C16 | C19 | 84.2° | 89.1° |
| C15 | O1 | C16 | C17 | 161.7° | 155.3° |
| O1 | C15 | C14 | H7 | 0.2° | 0.1° |
| C15 | O1 | C16 | H9 | 38.7° | 33.2° |
| C6 | C1 | C2 | C3 | 0.4° | 0.5° |
| C1 | C6 | C5 | F2 | 178.5° | 179.4° |
| C1 | C6 | C5 | C4 | 0.7° | 0.5° |
| C6 | C1 | C2 | H4 | 179.6° | 179.4° |
| C2 | C1 | C6 | C5 | 0.7° | 0.8° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C6 | C5 | F2 | C4 | 179.3° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H5 | 179.7° | 179.9° |
| O1 | C16 | C19 | N3 | 86.4° | 142.8° |
| O1 | C16 | C19 | C17 | 116.3° | 118.9° |
| O1 | C16 | C19 | H9 | 123.7° | 122.2° |
| O1 | C16 | C17 | H9 | 123.8° | 122.1° |
| O1 | C16 | C17 | C18 | 82.6° | 118.9° |
| O1 | C16 | C19 | H10 | 154.9° | 24.0° |
| O1 | C16 | C19 | H11 | 32.3° | 98.5° |
| O1 | C16 | C17 | H16 | 158.3° | 122.2° |
| O1 | C16 | C17 | H17 | 36.5° | 0.1° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | H5 | 179.9° | 179.6° |
| F2 | C5 | C4 | C3 | 179.0° | 180.0° |
| F2 | C5 | C4 | H5 | 1.0° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| N3 | C19 | C16 | H10 | 118.7° | 118.8° |
| N3 | C19 | C16 | H11 | 118.7° | 118.8° |
| C19 | N3 | C18 | H12 | 120.8° | 119.5° |
| N3 | C19 | C16 | C17 | 29.9° | 23.9° |
| C19 | N3 | C18 | C17 | 4.8° | 39.5° |
| N3 | C19 | C16 | H9 | 149.9° | 95.1° |
| N3 | C19 | H10 | H11 | 123.9° | 122.5° |
| C19 | N3 | C18 | H14 | 114.3° | 79.3° |
| C19 | N3 | C18 | H15 | 123.8° | 158.2° |
| C16 | C19 | N3 | C18 | 15.8° | 39.5° |
| C19 | C16 | C17 | H9 | 119.8° | 119.0° |
| C19 | C16 | C17 | C18 | 33.8° | 0.0° |
| C16 | C19 | H10 | H11 | 123.9° | 122.4° |
| C16 | C19 | N3 | H12 | 105.0° | 159.1° |
| C19 | C16 | C17 | H16 | 85.3° | 118.9° |
| C19 | C16 | C17 | H17 | 152.9° | 118.9° |
| N3 | C18 | C17 | C16 | 23.5° | 23.9° |
| N3 | C18 | C17 | H14 | 119.1° | 118.8° |
| N3 | C18 | C17 | H15 | 119.1° | 118.7° |
| C18 | N3 | C19 | H10 | 102.9° | 79.2° |
| C18 | N3 | C19 | H11 | 134.4° | 158.3° |
| N3 | C18 | H14 | H15 | 122.7° | 122.4° |
| N3 | C18 | C17 | H16 | 95.6° | 95.0° |
| N3 | C18 | C17 | H17 | 142.7° | 142.8° |
| C16 | C17 | C18 | H16 | 119.1° | 118.9° |
| C16 | C17 | C18 | H17 | 119.1° | 119.0° |
| C17 | C16 | C19 | H10 | 88.8° | 94.9° |
| C17 | C16 | C19 | H11 | 148.6° | 142.6° |
| C16 | C17 | C18 | H14 | 95.6° | 95.0° |
| C16 | C17 | C18 | H15 | 142.6° | 142.6° |
| C16 | C17 | H16 | H17 | 122.6° | 122.2° |
| C4 | C3 | C2 | H4 | 179.9° | 180.0° |
| C18 | C17 | C16 | H9 | 153.6° | 119.0° |
| C17 | C18 | N3 | H12 | 125.6° | 159.1° |
| C17 | C18 | H14 | H15 | 122.7° | 122.4° |
| C18 | C17 | H16 | H17 | 122.6° | 122.2° |
| H3 | C3 | C2 | H4 | 0.1° | 0.4° |
| H3 | C3 | C4 | H5 | 0.1° | 0.0° |
| H7 | C14 | C13 | H8 | 0.4° | 0.0° |
| H9 | C16 | C19 | H10 | 31.2° | 146.1° |
| H9 | C16 | C19 | H11 | 91.5° | 23.7° |
| H9 | C16 | C17 | H16 | 34.5° | 0.1° |
| H9 | C16 | C17 | H17 | 87.2° | 122.1° |
| H10 | C19 | N3 | H12 | 136.3° | 40.3° |
| H11 | C19 | N3 | H12 | 13.6° | 82.2° |
| H12 | N3 | C18 | H14 | 6.5° | 40.3° |
| H12 | N3 | C18 | H15 | 115.4° | 82.2° |
| H14 | C18 | C17 | H16 | 145.3° | 146.1° |
| H14 | C18 | C17 | H17 | 23.6° | 24.0° |
| H15 | C18 | C17 | H16 | 23.5° | 23.7° |
| H15 | C18 | C17 | H17 | 98.3° | 98.5° |
