4O5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C3 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | C5 | sing | 1.48Å | 1.48Å | |
| C1 | N2 | sing | 1.46Å | 1.44Å | |
| C11 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| F10 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | N12 | sing | 1.40Å | 1.45Å | |
| N12 | C13 | sing | 1.38Å | 1.47Å | |
| N12 | C28 | sing | 1.35Å | 1.38Å | |
| C13 | C14 | doub | 1.32Å | 1.51Å | |
| O29 | C28 | doub | 1.21Å | 1.22Å | |
| C28 | C15 | sing | 1.52Å | 1.49Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| N16 | C15 | sing | 1.47Å | 1.48Å | |
| N16 | S17 | sing | 1.66Å | 1.63Å | |
| O19 | S17 | doub | 1.42Å | 1.45Å | |
| S17 | C20 | sing | 1.76Å | 1.75Å | |
| S17 | O18 | doub | 1.42Å | 1.45Å | |
| C20 | C21 | doub | 1.33Å | 1.34Å | |
| S27 | C22 | sing | 1.76Å | 1.72Å | Aromatic |
| S27 | C25 | sing | 1.76Å | 1.72Å | Aromatic |
| C21 | C22 | sing | 1.47Å | 1.41Å | |
| C22 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
| C25 | CL26 | sing | 1.74Å | 1.72Å | |
| C25 | C24 | doub | 1.34Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C3 | N2 | 122.9° | 119.9° |
| O4 | C3 | C5 | 119.5° | 120.0° |
| N2 | C3 | C5 | 117.5° | 120.0° |
| C3 | N2 | C1 | 120.8° | 120.1° |
| C3 | N2 | H4 | 119.6° | 120.0° |
| C3 | C5 | C11 | 119.2° | 120.1° |
| C3 | C5 | C6 | 120.3° | 120.1° |
| N2 | C1 | H1 | 109.5° | 109.6° |
| N2 | C1 | H2 | 109.4° | 109.4° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| C1 | N2 | H4 | 119.6° | 120.0° |
| C5 | C11 | C9 | 117.6° | 119.9° |
| C11 | C5 | C6 | 120.5° | 119.9° |
| C5 | C11 | H7 | 121.2° | 120.1° |
| C11 | C9 | F10 | 120.1° | 120.0° |
| C11 | C9 | C8 | 123.0° | 120.0° |
| C9 | C11 | H7 | 121.2° | 120.1° |
| C5 | C6 | C7 | 120.6° | 119.9° |
| C5 | C6 | H5 | 119.7° | 120.0° |
| F10 | C9 | C8 | 116.9° | 120.0° |
| C9 | C8 | C7 | 118.5° | 120.2° |
| C9 | C8 | N12 | 120.4° | 119.9° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C7 | C6 | H5 | 119.7° | 120.1° |
| C6 | C7 | H6 | 120.1° | 119.9° |
| C7 | C8 | N12 | 121.1° | 119.9° |
| C8 | C7 | H6 | 120.1° | 120.0° |
| C8 | N12 | C13 | 121.4° | 124.2° |
| C8 | N12 | C28 | 123.3° | 124.3° |
| C13 | N12 | C28 | 113.7° | 111.6° |
| N12 | C13 | C14 | 103.4° | 112.4° |
| N12 | C13 | H8 | 128.3° | 123.8° |
| N12 | C28 | O29 | 127.7° | 127.1° |
| N12 | C28 | C15 | 109.1° | 105.7° |
| C13 | C14 | C15 | 108.6° | 106.6° |
| C14 | C13 | H8 | 128.3° | 123.8° |
| C13 | C14 | H9 | 125.7° | 126.7° |
| O29 | C28 | C15 | 123.2° | 127.1° |
| C28 | C15 | C14 | 104.8° | 103.7° |
| C28 | C15 | N16 | 111.7° | 110.9° |
| C28 | C15 | H10 | 108.4° | 110.4° |
| C14 | C15 | N16 | 114.9° | 110.6° |
| C15 | C14 | H9 | 125.7° | 126.7° |
| C14 | C15 | H10 | 108.1° | 110.6° |
| C15 | N16 | S17 | 122.2° | 120.0° |
| N16 | C15 | H10 | 108.6° | 110.5° |
| C15 | N16 | H11 | 106.2° | 120.0° |
| N16 | S17 | O19 | 105.4° | 106.4° |
| N16 | S17 | C20 | 106.5° | 107.2° |
| N16 | S17 | O18 | 110.4° | 106.4° |
| S17 | N16 | H11 | 106.2° | 120.0° |
| O19 | S17 | C20 | 107.0° | 106.4° |
| O19 | S17 | O18 | 118.7° | 123.1° |
| C20 | S17 | O18 | 108.2° | 106.4° |
| S17 | C20 | C21 | 116.3° | 120.0° |
| S17 | C20 | H12 | 121.9° | 120.0° |
| C20 | C21 | C22 | 128.7° | 120.0° |
| C21 | C20 | H12 | 121.8° | 120.0° |
| C20 | C21 | H13 | 115.7° | 120.0° |
| C22 | S27 | C25 | 90.6° | 91.0° |
| S27 | C22 | C21 | 125.2° | 125.3° |
| S27 | C22 | C23 | 111.2° | 109.5° |
| S27 | C25 | CL26 | 120.6° | 125.1° |
| S27 | C25 | C24 | 114.2° | 109.8° |
| C21 | C22 | C23 | 123.6° | 125.2° |
| C22 | C21 | H13 | 115.6° | 120.0° |
| C22 | C23 | C24 | 113.2° | 114.7° |
| C22 | C23 | H14 | 123.4° | 122.7° |
| CL26 | C25 | C24 | 125.2° | 125.1° |
| C25 | C24 | C23 | 110.7° | 115.0° |
| C25 | C24 | H15 | 124.6° | 122.4° |
| C24 | C23 | H14 | 123.4° | 122.6° |
| C23 | C24 | H15 | 124.6° | 122.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C3 | N2 | C5 | 179.5° | 179.9° |
| O4 | C3 | N2 | C1 | 20.6° | 0.1° |
| O4 | C3 | C5 | C11 | 46.1° | 179.7° |
| O4 | C3 | C5 | C6 | 133.8° | 0.0° |
| O4 | C3 | N2 | H4 | 159.5° | 180.0° |
| C3 | N2 | C1 | H4 | 180.0° | 179.9° |
| N2 | C3 | C5 | C11 | 133.4° | 0.2° |
| N2 | C3 | C5 | C6 | 46.7° | 179.9° |
| C3 | N2 | C1 | H1 | 180.0° | 180.0° |
| C3 | N2 | C1 | H2 | 60.0° | 60.0° |
| C3 | N2 | C1 | H3 | 60.0° | 59.9° |
| C5 | C3 | N2 | C1 | 158.9° | 180.0° |
| C3 | C5 | C11 | C6 | 179.9° | 179.7° |
| C3 | C5 | C11 | C9 | 180.0° | 179.7° |
| C3 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C3 | N2 | H4 | 21.1° | 0.1° |
| C3 | C5 | C6 | H5 | 0.1° | 0.0° |
| C3 | C5 | C11 | H7 | 0.0° | 0.0° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.1° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C5 | C11 | C9 | H7 | 180.0° | 179.7° |
| C5 | C11 | C9 | F10 | 179.7° | 179.6° |
| C5 | C11 | C9 | C8 | 0.1° | 0.6° |
| C11 | C5 | C6 | C7 | 0.0° | 0.3° |
| C11 | C5 | C6 | H5 | 180.0° | 179.7° |
| C9 | C11 | C5 | C6 | 0.1° | 0.6° |
| C11 | C9 | F10 | C8 | 179.8° | 179.7° |
| C11 | C9 | C8 | C7 | 0.1° | 0.3° |
| C11 | C9 | C8 | N12 | 179.8° | 179.8° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| C6 | C5 | C11 | H7 | 179.9° | 179.7° |
| F10 | C9 | C8 | C7 | 179.8° | 180.0° |
| F10 | C9 | C8 | N12 | 0.0° | 0.0° |
| F10 | C9 | C11 | H7 | 0.3° | 0.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | N12 | 179.8° | 179.9° |
| C9 | C8 | N12 | C13 | 136.7° | 90.0° |
| C9 | C8 | N12 | C28 | 59.0° | 89.6° |
| C9 | C8 | C7 | H6 | 179.9° | 180.0° |
| C8 | C9 | C11 | H7 | 179.9° | 179.7° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | N12 | 179.7° | 179.9° |
| C7 | C8 | N12 | C13 | 43.6° | 90.1° |
| C7 | C8 | N12 | C28 | 120.8° | 90.3° |
| C8 | C7 | C6 | H5 | 179.9° | 180.0° |
| C8 | N12 | C13 | C28 | 165.7° | 179.6° |
| C8 | N12 | C13 | C14 | 169.5° | 179.9° |
| C8 | N12 | C28 | O29 | 15.0° | 0.1° |
| C8 | N12 | C28 | C15 | 165.2° | 179.9° |
| N12 | C8 | C7 | H6 | 0.3° | 0.0° |
| C8 | N12 | C13 | H8 | 10.5° | 0.1° |
| N12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C13 | N12 | C28 | O29 | 179.6° | 179.7° |
| C13 | N12 | C28 | C15 | 0.2° | 0.4° |
| N12 | C13 | C14 | C15 | 6.2° | 0.0° |
| N12 | C13 | C14 | H9 | 173.8° | 180.0° |
| C28 | N12 | C13 | C14 | 3.8° | 0.3° |
| N12 | C28 | O29 | C15 | 179.8° | 179.8° |
| N12 | C28 | C15 | C14 | 4.1° | 0.4° |
| N12 | C28 | C15 | N16 | 129.2° | 118.3° |
| C28 | N12 | C13 | H8 | 176.3° | 179.8° |
| N12 | C28 | C15 | H10 | 111.1° | 118.9° |
| C13 | C14 | C15 | C28 | 6.4° | 0.2° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 129.5° | 118.7° |
| C13 | C14 | C15 | H10 | 109.0° | 118.5° |
| O29 | C28 | C15 | C14 | 175.7° | 179.8° |
| O29 | C28 | C15 | N16 | 50.6° | 61.5° |
| O29 | C28 | C15 | H10 | 69.0° | 61.3° |
| C28 | C15 | C14 | N16 | 123.0° | 118.9° |
| C28 | C15 | C14 | H10 | 115.5° | 118.3° |
| C28 | C15 | N16 | H10 | 119.5° | 122.7° |
| C28 | C15 | N16 | S17 | 105.1° | 149.1° |
| C28 | C15 | C14 | H9 | 173.5° | 179.7° |
| C28 | C15 | N16 | H11 | 16.7° | 30.9° |
| C14 | C15 | N16 | H10 | 121.2° | 122.8° |
| C14 | C15 | N16 | S17 | 135.6° | 96.5° |
| C15 | C14 | C13 | H8 | 173.8° | 180.0° |
| C14 | C15 | N16 | H11 | 102.6° | 83.5° |
| C15 | N16 | S17 | H11 | 121.8° | 180.0° |
| C15 | N16 | S17 | O19 | 159.2° | 48.6° |
| C15 | N16 | S17 | C20 | 45.7° | 65.0° |
| C15 | N16 | S17 | O18 | 71.6° | 178.6° |
| N16 | C15 | C14 | H9 | 50.5° | 61.3° |
| N16 | S17 | O19 | C20 | 113.1° | 114.1° |
| N16 | S17 | O19 | O18 | 124.2° | 122.9° |
| N16 | S17 | C20 | O18 | 118.7° | 113.6° |
| N16 | S17 | C20 | C21 | 135.2° | 115.0° |
| S17 | N16 | C15 | H10 | 14.4° | 26.3° |
| N16 | S17 | C20 | H12 | 44.8° | 65.0° |
| O19 | S17 | C20 | O18 | 129.0° | 132.9° |
| O19 | S17 | C20 | C21 | 112.4° | 131.5° |
| O19 | S17 | N16 | H11 | 37.4° | 131.4° |
| O19 | S17 | C20 | H12 | 67.5° | 48.5° |
| S17 | C20 | C21 | H12 | 180.0° | 180.0° |
| S17 | C20 | C21 | C22 | 178.3° | 180.0° |
| C20 | S17 | N16 | H11 | 76.1° | 115.0° |
| S17 | C20 | C21 | H13 | 1.7° | 0.0° |
| O18 | S17 | C20 | C21 | 16.6° | 1.4° |
| O18 | S17 | N16 | H11 | 166.7° | 1.4° |
| O18 | S17 | C20 | H12 | 163.4° | 178.5° |
| C20 | C21 | C22 | S27 | 27.1° | 0.3° |
| C20 | C21 | C22 | H13 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 152.1° | 180.0° |
| S27 | C22 | C21 | C23 | 179.2° | 179.7° |
| C22 | S27 | C25 | CL26 | 179.7° | 179.9° |
| C22 | S27 | C25 | C24 | 0.0° | 0.3° |
| S27 | C22 | C23 | C24 | 0.4° | 0.3° |
| S27 | C22 | C21 | H13 | 152.9° | 179.7° |
| S27 | C22 | C23 | H14 | 179.6° | 179.8° |
| C25 | S27 | C22 | C21 | 179.5° | 179.9° |
| C25 | S27 | C22 | C23 | 0.2° | 0.4° |
| S27 | C25 | CL26 | C24 | 179.7° | 179.7° |
| S27 | C25 | C24 | C23 | 0.2° | 0.2° |
| S27 | C25 | C24 | H15 | 179.7° | 179.7° |
| C21 | C22 | C23 | C24 | 179.7° | 180.0° |
| C22 | C21 | C20 | H12 | 1.7° | 0.0° |
| C21 | C22 | C23 | H14 | 0.4° | 0.1° |
| C22 | C23 | C24 | C25 | 0.4° | 0.1° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | H13 | 27.9° | 0.0° |
| C22 | C23 | C24 | H15 | 179.6° | 180.0° |
| CL26 | C25 | C24 | C23 | 179.9° | 180.0° |
| CL26 | C25 | C24 | H15 | 0.0° | 0.0° |
| C25 | C24 | C23 | H15 | 180.0° | 180.0° |
| C25 | C24 | C23 | H14 | 179.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | N2 | H4 | 0.0° | 0.1° |
| H2 | C1 | N2 | H4 | 120.0° | 120.1° |
| H3 | C1 | N2 | H4 | 120.0° | 120.0° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H8 | C13 | C14 | H9 | 6.2° | 0.1° |
| H9 | C14 | C15 | H10 | 71.0° | 61.4° |
| H10 | C15 | N16 | H11 | 136.2° | 153.6° |
| H12 | C20 | C21 | H13 | 178.3° | 180.0° |
| H14 | C23 | C24 | H15 | 0.4° | 0.1° |
