0C1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.45Å | |
| O4 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | C23 | sing | 1.81Å | 1.77Å | |
| S1 | N3 | sing | 1.66Å | 1.70Å | |
| F2 | C13 | sing | 1.35Å | 1.32Å | |
| C4 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C20 | sing | 1.35Å | 1.41Å | |
| C3 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C24 | sing | 1.51Å | 1.51Å | |
| C9 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | O2 | doub | 1.22Å | 1.23Å | |
| C20 | C14 | sing | 1.46Å | 1.44Å | |
| C24 | N1 | sing | 1.47Å | 1.46Å | |
| C12 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.34Å | |
| O1 | C19 | doub | 1.22Å | 1.24Å | |
| C14 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | N2 | sing | 1.35Å | 1.39Å | |
| C19 | C18 | sing | 1.42Å | 1.53Å | |
| C7 | C18 | sing | 1.48Å | 1.44Å | |
| C7 | C6 | sing | 1.47Å | 1.41Å | Aromatic |
| N2 | C17 | sing | 1.36Å | 1.37Å | |
| C10 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C16 | doub | 1.39Å | 1.35Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C15 | doub | 1.36Å | 1.34Å | |
| C16 | C15 | sing | 1.40Å | 1.44Å | |
| C1 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | O5 | sing | 1.36Å | 1.39Å | |
| C8 | C21 | sing | 1.52Å | 1.48Å | |
| O5 | C22 | sing | 1.44Å | 1.44Å | |
| C21 | C22 | sing | 1.55Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O4 | 120.3° | 121.0° |
| O3 | S1 | C23 | 111.2° | 110.6° |
| O3 | S1 | N3 | 110.4° | 104.3° |
| O4 | S1 | C23 | 103.9° | 110.6° |
| O4 | S1 | N3 | 105.5° | 104.2° |
| C23 | S1 | N3 | 104.2° | 104.5° |
| S1 | C23 | H14 | 109.5° | 109.5° |
| S1 | C23 | H15 | 109.5° | 109.4° |
| S1 | C23 | H16 | 109.5° | 109.4° |
| S1 | N3 | C20 | 122.8° | 120.0° |
| S1 | N3 | H19 | 118.6° | 120.0° |
| F2 | C13 | C4 | 117.9° | 120.0° |
| F2 | C13 | C9 | 120.0° | 120.0° |
| C13 | C4 | C3 | 119.8° | 120.0° |
| C4 | C13 | C9 | 122.1° | 120.0° |
| C13 | C4 | H4 | 120.1° | 119.9° |
| C4 | C3 | C12 | 119.4° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C13 | C9 | C24 | 120.7° | 120.0° |
| C13 | C9 | C5 | 117.2° | 120.0° |
| N3 | C20 | O2 | 119.3° | 120.0° |
| N3 | C20 | C14 | 117.3° | 120.0° |
| C20 | N3 | H19 | 118.6° | 120.1° |
| C3 | C12 | C5 | 121.2° | 120.0° |
| C3 | C12 | F1 | 119.0° | 120.0° |
| C12 | C3 | H3 | 120.3° | 120.1° |
| C24 | C9 | C5 | 122.1° | 120.0° |
| C9 | C24 | N1 | 108.8° | 109.5° |
| C9 | C24 | H17 | 109.6° | 109.5° |
| C9 | C24 | H18 | 109.7° | 109.5° |
| C9 | C5 | C12 | 120.2° | 120.0° |
| C9 | C5 | H5 | 119.9° | 120.0° |
| O2 | C20 | C14 | 122.3° | 120.0° |
| C20 | C14 | N1 | 126.3° | 125.6° |
| C20 | C14 | C7 | 125.8° | 125.5° |
| C24 | N1 | C14 | 126.4° | 124.9° |
| C24 | N1 | C10 | 122.8° | 125.0° |
| N1 | C24 | H17 | 109.7° | 109.4° |
| N1 | C24 | H18 | 109.6° | 109.4° |
| C5 | C12 | F1 | 119.8° | 120.0° |
| C12 | C5 | H5 | 119.9° | 120.0° |
| O1 | C19 | N2 | 122.1° | 120.1° |
| O1 | C19 | C18 | 122.4° | 120.1° |
| N1 | C14 | C7 | 107.2° | 108.9° |
| C14 | N1 | C10 | 110.6° | 110.0° |
| C14 | C7 | C18 | 125.1° | 126.8° |
| C14 | C7 | C6 | 107.9° | 106.4° |
| N1 | C10 | C2 | 130.3° | 132.4° |
| N1 | C10 | C6 | 107.0° | 108.1° |
| N2 | C19 | C18 | 115.5° | 119.8° |
| C19 | N2 | C17 | 124.3° | 121.0° |
| C19 | N2 | H9 | 117.8° | 119.4° |
| C19 | C18 | C7 | 119.4° | 120.6° |
| C19 | C18 | C16 | 117.3° | 118.9° |
| C18 | C7 | C6 | 127.0° | 126.8° |
| C7 | C18 | C16 | 123.2° | 120.5° |
| C7 | C6 | C10 | 107.3° | 106.6° |
| C7 | C6 | C11 | 136.4° | 133.0° |
| N2 | C17 | C15 | 120.8° | 121.2° |
| N2 | C17 | H8 | 119.6° | 119.4° |
| C17 | N2 | H9 | 117.8° | 119.6° |
| C2 | C10 | C6 | 122.7° | 119.5° |
| C10 | C2 | C1 | 118.4° | 119.8° |
| C10 | C2 | H2 | 120.8° | 120.1° |
| C10 | C6 | C11 | 116.4° | 120.3° |
| C18 | C16 | C15 | 122.8° | 119.0° |
| C18 | C16 | H7 | 118.6° | 120.5° |
| C2 | C1 | C8 | 119.4° | 120.7° |
| C2 | C1 | H1 | 120.3° | 119.6° |
| C1 | C2 | H2 | 120.8° | 120.1° |
| C6 | C11 | C8 | 121.4° | 118.6° |
| C6 | C11 | O5 | 126.2° | 130.1° |
| C17 | C15 | C16 | 119.3° | 120.2° |
| C17 | C15 | H6 | 120.4° | 119.9° |
| C15 | C17 | H8 | 119.6° | 119.4° |
| C16 | C15 | H6 | 120.3° | 119.9° |
| C15 | C16 | H7 | 118.6° | 120.5° |
| C1 | C8 | C11 | 121.8° | 121.0° |
| C1 | C8 | C21 | 128.8° | 131.9° |
| C8 | C1 | H1 | 120.3° | 119.6° |
| C8 | C11 | O5 | 112.4° | 111.3° |
| C11 | C8 | C21 | 109.4° | 107.1° |
| C11 | O5 | C22 | 102.9° | 109.2° |
| C8 | C21 | C22 | 98.6° | 101.9° |
| C8 | C21 | H10 | 112.1° | 110.9° |
| C8 | C21 | H11 | 112.1° | 110.9° |
| O5 | C22 | C21 | 108.9° | 102.6° |
| O5 | C22 | H12 | 109.6° | 110.8° |
| O5 | C22 | H13 | 109.6° | 110.9° |
| C22 | C21 | H10 | 112.1° | 110.9° |
| C22 | C21 | H11 | 112.1° | 110.9° |
| C21 | C22 | H12 | 109.6° | 110.8° |
| C21 | C22 | H13 | 109.6° | 110.8° |
| H10 | C21 | H11 | 109.5° | 110.9° |
| H12 | C22 | H13 | 109.5° | 110.7° |
| H14 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H16 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.5° |
| H17 | C24 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O4 | C23 | 125.2° | 131.6° |
| O3 | S1 | O4 | N3 | 125.5° | 116.7° |
| O3 | S1 | C23 | N3 | 118.9° | 111.6° |
| O3 | S1 | N3 | C20 | 137.5° | 51.1° |
| O3 | S1 | C23 | H14 | 180.0° | 51.7° |
| O3 | S1 | C23 | H15 | 60.0° | 171.6° |
| O3 | S1 | C23 | H16 | 60.0° | 68.4° |
| O3 | S1 | N3 | H19 | 42.5° | 128.9° |
| O4 | S1 | C23 | N3 | 110.3° | 111.6° |
| O4 | S1 | N3 | C20 | 91.1° | 178.9° |
| O4 | S1 | C23 | H14 | 49.2° | 171.6° |
| O4 | S1 | C23 | H15 | 169.2° | 51.6° |
| O4 | S1 | C23 | H16 | 70.8° | 68.4° |
| O4 | S1 | N3 | H19 | 88.9° | 1.1° |
| C23 | S1 | N3 | C20 | 18.0° | 65.0° |
| S1 | C23 | H14 | H15 | 120.0° | 119.9° |
| S1 | C23 | H14 | H16 | 120.0° | 120.0° |
| S1 | C23 | H15 | H16 | 120.0° | 119.9° |
| C23 | S1 | N3 | H19 | 161.9° | 115.0° |
| S1 | N3 | C20 | H19 | 180.0° | 180.0° |
| S1 | N3 | C20 | O2 | 48.8° | 5.0° |
| S1 | N3 | C20 | C14 | 142.6° | 174.9° |
| N3 | S1 | C23 | H14 | 61.1° | 60.0° |
| N3 | S1 | C23 | H15 | 58.9° | 60.0° |
| N3 | S1 | C23 | H16 | 178.9° | 180.0° |
| F2 | C13 | C4 | C9 | 179.6° | 180.0° |
| F2 | C13 | C4 | C3 | 179.1° | 180.0° |
| F2 | C13 | C9 | C24 | 0.6° | 0.3° |
| F2 | C13 | C9 | C5 | 178.7° | 179.7° |
| F2 | C13 | C4 | H4 | 1.0° | 0.0° |
| C13 | C4 | C3 | H4 | 180.0° | 179.9° |
| C13 | C4 | C3 | C12 | 0.3° | 0.0° |
| C4 | C13 | C9 | C24 | 179.8° | 179.7° |
| C4 | C13 | C9 | C5 | 0.9° | 0.3° |
| C13 | C4 | C3 | H3 | 179.7° | 179.7° |
| C3 | C4 | C13 | C9 | 0.5° | 0.0° |
| C4 | C3 | C12 | H3 | 180.0° | 179.7° |
| C4 | C3 | C12 | C5 | 0.6° | 0.3° |
| C4 | C3 | C12 | F1 | 178.9° | 179.7° |
| C13 | C9 | C24 | C5 | 179.2° | 180.0° |
| C13 | C9 | C24 | N1 | 166.3° | 87.3° |
| C13 | C9 | C5 | C12 | 0.5° | 0.6° |
| C9 | C13 | C4 | H4 | 179.5° | 180.0° |
| C13 | C9 | C5 | H5 | 179.5° | 180.0° |
| C13 | C9 | C24 | H17 | 46.4° | 32.6° |
| C13 | C9 | C24 | H18 | 73.8° | 152.7° |
| N3 | C20 | O2 | C14 | 168.1° | 179.9° |
| N3 | C20 | C14 | N1 | 57.4° | 7.8° |
| N3 | C20 | C14 | C7 | 133.7° | 172.5° |
| C3 | C12 | C5 | C9 | 0.2° | 0.6° |
| C3 | C12 | C5 | F1 | 179.5° | 180.0° |
| C12 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C12 | C5 | H5 | 179.8° | 180.0° |
| C9 | C24 | N1 | H17 | 119.9° | 120.0° |
| C9 | C24 | N1 | H18 | 119.9° | 120.1° |
| C24 | C9 | C5 | C12 | 179.8° | 179.4° |
| C9 | C24 | N1 | C14 | 77.0° | 94.9° |
| C9 | C24 | N1 | C10 | 97.6° | 85.1° |
| C24 | C9 | C5 | H5 | 0.2° | 0.0° |
| C9 | C24 | H17 | H18 | 120.3° | 120.1° |
| C5 | C9 | C24 | N1 | 12.9° | 92.7° |
| C9 | C5 | C12 | H5 | 180.0° | 179.4° |
| C9 | C5 | C12 | F1 | 179.3° | 179.4° |
| C5 | C9 | C24 | H17 | 132.8° | 147.4° |
| C5 | C9 | C24 | H18 | 107.0° | 27.4° |
| O2 | C20 | C14 | N1 | 134.3° | 172.2° |
| O2 | C20 | C14 | C7 | 34.6° | 7.5° |
| O2 | C20 | N3 | H19 | 131.2° | 175.0° |
| C20 | C14 | N1 | C24 | 6.6° | 0.0° |
| C20 | C14 | N1 | C7 | 170.6° | 179.8° |
| C20 | C14 | N1 | C10 | 168.6° | 179.9° |
| C20 | C14 | C7 | C18 | 8.5° | 0.2° |
| C20 | C14 | C7 | C6 | 167.9° | 180.0° |
| C14 | C20 | N3 | H19 | 37.4° | 5.1° |
| C24 | N1 | C14 | C10 | 175.2° | 180.0° |
| C24 | N1 | C14 | C7 | 177.2° | 179.8° |
| C24 | N1 | C10 | C2 | 3.4° | 0.1° |
| C24 | N1 | C10 | C6 | 175.9° | 179.9° |
| N1 | C24 | H17 | H18 | 120.3° | 119.9° |
| C5 | C12 | C3 | H3 | 179.4° | 180.0° |
| F1 | C12 | C3 | H3 | 1.1° | 0.0° |
| F1 | C12 | C5 | H5 | 0.7° | 0.0° |
| O1 | C19 | N2 | C18 | 179.6° | 179.7° |
| O1 | C19 | C18 | C7 | 1.3° | 0.0° |
| O1 | C19 | N2 | C17 | 177.9° | 179.9° |
| O1 | C19 | C18 | C16 | 178.7° | 180.0° |
| O1 | C19 | N2 | H9 | 2.1° | 0.3° |
| N1 | C14 | C7 | C18 | 179.2° | 179.6° |
| N1 | C14 | C7 | C6 | 2.8° | 0.3° |
| C14 | N1 | C10 | C2 | 178.8° | 179.9° |
| C14 | N1 | C10 | C6 | 0.5° | 0.2° |
| C14 | N1 | C24 | H17 | 42.9° | 145.1° |
| C14 | N1 | C24 | H18 | 163.1° | 25.2° |
| C7 | C14 | N1 | C10 | 2.1° | 0.3° |
| C14 | C7 | C18 | C19 | 51.0° | 90.2° |
| C14 | C7 | C18 | C6 | 175.8° | 179.9° |
| C14 | C7 | C6 | C10 | 2.5° | 0.2° |
| C14 | C7 | C18 | C16 | 129.0° | 89.8° |
| C14 | C7 | C6 | C11 | 176.7° | 179.6° |
| N1 | C10 | C6 | C7 | 1.2° | 0.0° |
| N1 | C10 | C2 | C6 | 179.3° | 179.9° |
| N1 | C10 | C2 | C1 | 178.0° | 179.8° |
| N1 | C10 | C6 | C11 | 178.1° | 179.5° |
| N1 | C10 | C2 | H2 | 2.0° | 0.1° |
| C10 | N1 | C24 | H17 | 142.5° | 34.9° |
| C10 | N1 | C24 | H18 | 22.3° | 154.9° |
| N2 | C19 | C18 | C7 | 179.1° | 179.7° |
| C19 | N2 | C17 | H9 | 180.0° | 179.7° |
| N2 | C19 | C18 | C16 | 0.9° | 0.3° |
| C19 | N2 | C17 | C15 | 0.9° | 0.1° |
| C19 | N2 | C17 | H8 | 179.1° | 179.9° |
| C19 | C18 | C7 | C16 | 180.0° | 180.0° |
| C19 | C18 | C7 | C6 | 133.2° | 90.0° |
| C18 | C19 | N2 | C17 | 1.7° | 0.3° |
| C19 | C18 | C16 | C15 | 0.7° | 0.0° |
| C19 | C18 | C16 | H7 | 179.3° | 180.0° |
| C18 | C19 | N2 | H9 | 178.3° | 180.0° |
| C18 | C7 | C6 | C10 | 178.8° | 179.7° |
| C18 | C7 | C6 | C11 | 0.3° | 0.3° |
| C7 | C18 | C16 | C15 | 179.3° | 180.0° |
| C7 | C18 | C16 | H7 | 0.7° | 0.0° |
| C7 | C6 | C10 | C2 | 179.4° | 179.9° |
| C7 | C6 | C10 | C11 | 179.3° | 179.5° |
| C6 | C7 | C18 | C16 | 46.8° | 90.0° |
| C7 | C6 | C11 | C8 | 179.3° | 179.5° |
| C7 | C6 | C11 | O5 | 0.5° | 0.6° |
| N2 | C17 | C15 | H8 | 180.0° | 179.9° |
| N2 | C17 | C15 | C16 | 0.9° | 0.2° |
| N2 | C17 | C15 | H6 | 179.2° | 180.0° |
| C10 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C10 | C6 | C11 | 1.3° | 0.4° |
| C10 | C2 | C1 | C8 | 0.1° | 0.2° |
| C10 | C2 | C1 | H1 | 179.9° | 179.5° |
| C6 | C10 | C2 | C1 | 1.2° | 0.2° |
| C10 | C6 | C11 | C8 | 0.2° | 1.1° |
| C10 | C6 | C11 | O5 | 178.6° | 178.8° |
| C6 | C10 | C2 | H2 | 178.8° | 179.8° |
| C18 | C16 | C15 | C17 | 1.6° | 0.3° |
| C18 | C16 | C15 | H7 | 180.0° | 180.0° |
| C18 | C16 | C15 | H6 | 178.4° | 180.0° |
| C2 | C1 | C8 | H1 | 180.0° | 179.7° |
| C2 | C1 | C8 | C11 | 0.9° | 0.5° |
| C2 | C1 | C8 | C21 | 178.6° | 179.2° |
| C6 | C11 | C8 | C1 | 0.9° | 1.2° |
| C6 | C11 | C8 | O5 | 178.9° | 179.9° |
| C6 | C11 | C8 | C21 | 178.7° | 178.6° |
| C6 | C11 | O5 | C22 | 164.3° | 160.6° |
| C17 | C15 | C16 | H6 | 180.0° | 179.8° |
| C17 | C15 | C16 | H7 | 178.4° | 179.8° |
| C15 | C17 | N2 | H9 | 179.1° | 179.7° |
| C16 | C15 | C17 | H8 | 179.1° | 179.7° |
| C1 | C8 | C11 | C21 | 179.6° | 179.7° |
| C1 | C8 | C11 | O5 | 179.8° | 178.8° |
| C1 | C8 | C21 | C22 | 164.4° | 164.5° |
| C8 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C8 | C21 | H10 | 46.2° | 46.4° |
| C1 | C8 | C21 | H11 | 77.4° | 77.3° |
| C8 | C11 | O5 | C22 | 16.9° | 19.5° |
| C11 | C8 | C21 | C22 | 16.0° | 15.2° |
| C11 | C8 | C1 | H1 | 179.0° | 179.8° |
| C11 | C8 | C21 | H10 | 134.2° | 133.3° |
| C11 | C8 | C21 | H11 | 102.2° | 103.0° |
| O5 | C11 | C8 | C21 | 0.2° | 1.5° |
| C11 | O5 | C22 | C21 | 27.4° | 28.0° |
| C11 | O5 | C22 | H12 | 147.3° | 90.4° |
| C11 | O5 | C22 | H13 | 92.5° | 146.3° |
| C8 | C21 | C22 | O5 | 26.7° | 25.3° |
| C8 | C21 | C22 | H10 | 118.2° | 118.2° |
| C8 | C21 | C22 | H11 | 118.2° | 118.1° |
| C21 | C8 | C1 | H1 | 1.4° | 0.6° |
| C8 | C21 | H10 | H11 | 125.1° | 123.7° |
| C8 | C21 | C22 | H12 | 146.6° | 93.1° |
| C8 | C21 | C22 | H13 | 93.3° | 143.6° |
| O5 | C22 | C21 | H12 | 119.9° | 118.4° |
| O5 | C22 | C21 | H13 | 119.9° | 118.4° |
| O5 | C22 | C21 | H10 | 144.8° | 143.4° |
| O5 | C22 | C21 | H11 | 91.6° | 92.9° |
| O5 | C22 | H12 | H13 | 120.3° | 123.4° |
| C22 | C21 | H10 | H11 | 125.1° | 123.7° |
| C21 | C22 | H12 | H13 | 120.3° | 123.3° |
| H1 | C1 | C2 | H2 | 0.1° | 0.4° |
| H3 | C3 | C4 | H4 | 0.2° | 0.3° |
| H6 | C15 | C16 | H7 | 1.6° | 0.0° |
| H6 | C15 | C17 | H8 | 0.8° | 0.1° |
| H8 | C17 | N2 | H9 | 0.9° | 0.4° |
| H10 | C21 | C22 | H12 | 95.2° | 25.1° |
| H10 | C21 | C22 | H13 | 24.9° | 98.2° |
| H11 | C21 | C22 | H12 | 28.3° | 148.8° |
| H11 | C21 | C22 | H13 | 148.5° | 25.5° |
| H14 | C23 | H15 | H16 | 120.0° | 120.1° |
