A1IVC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | S4 | doub | 1.42Å | 1.43Å | |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C1 | N2 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| O13 | S11 | doub | 1.42Å | 1.43Å | |
| S4 | C7 | sing | 1.76Å | 1.76Å | |
| S4 | N2 | sing | 1.66Å | 1.62Å | |
| S4 | O5 | doub | 1.42Å | 1.42Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C7 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C10 | S11 | sing | 1.76Å | 1.76Å | |
| C10 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| S11 | O12 | doub | 1.42Å | 1.42Å | |
| S11 | N14 | sing | 1.66Å | 1.63Å | |
| C27 | N22 | sing | 1.47Å | 1.47Å | |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | N22 | sing | 1.47Å | 1.47Å | |
| N22 | C21 | sing | 1.40Å | 1.43Å | |
| N14 | C15 | sing | 1.40Å | 1.43Å | |
| C21 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| CL20 | C19 | sing | 1.74Å | 1.73Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H34 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C8 | H36 | sing | 1.08Å | 1.08Å | |
| C16 | H39 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | H52 | sing | 1.08Å | 1.08Å | |
| C17 | H40 | sing | 1.08Å | 1.08Å | |
| C18 | H41 | sing | 1.08Å | 1.08Å | |
| C29 | H53 | sing | 1.08Å | 1.08Å | |
| C9 | H37 | sing | 1.08Å | 1.08Å | |
| N14 | H38 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | S4 | C7 | 108.5° | 106.4° |
| O6 | S4 | N2 | 107.0° | 106.4° |
| O6 | S4 | O5 | 119.8° | 123.2° |
| C9 | C8 | C7 | 119.5° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C9 | C8 | H36 | 120.3° | 120.0° |
| C8 | C9 | H37 | 120.0° | 120.0° |
| C8 | C7 | S4 | 118.4° | 120.0° |
| C8 | C7 | C29 | 120.9° | 120.0° |
| C7 | C8 | H36 | 120.3° | 120.0° |
| C26 | C25 | C24 | 109.1° | 109.1° |
| C25 | C26 | C27 | 110.3° | 109.3° |
| C26 | C25 | H47 | 109.5° | 109.5° |
| C26 | C25 | H46 | 109.6° | 109.5° |
| C25 | C26 | H48 | 109.3° | 109.5° |
| C25 | C26 | H49 | 109.2° | 109.5° |
| C25 | C24 | C23 | 110.7° | 109.3° |
| C25 | C24 | H45 | 109.2° | 109.5° |
| C25 | C24 | H44 | 109.2° | 109.5° |
| C24 | C25 | H47 | 109.6° | 109.6° |
| C24 | C25 | H46 | 109.6° | 109.5° |
| C1 | N2 | S4 | 118.2° | 120.0° |
| C1 | N2 | C3 | 114.2° | 120.0° |
| N2 | C1 | H32 | 109.5° | 109.5° |
| N2 | C1 | H31 | 109.4° | 109.5° |
| N2 | C1 | H30 | 109.4° | 109.5° |
| C9 | C10 | S11 | 117.4° | 120.0° |
| C9 | C10 | C28 | 120.8° | 120.0° |
| C10 | C9 | H37 | 120.0° | 120.1° |
| C26 | C27 | N22 | 112.6° | 109.5° |
| C27 | C26 | H48 | 109.2° | 109.5° |
| C27 | C26 | H49 | 109.3° | 109.5° |
| C26 | C27 | H50 | 108.7° | 109.5° |
| C26 | C27 | H51 | 108.7° | 109.5° |
| O13 | S11 | C10 | 107.9° | 106.4° |
| O13 | S11 | O12 | 118.7° | 123.2° |
| O13 | S11 | N14 | 106.7° | 106.3° |
| C7 | S4 | N2 | 104.0° | 107.2° |
| C7 | S4 | O5 | 109.1° | 106.4° |
| S4 | C7 | C29 | 120.8° | 120.0° |
| N2 | S4 | O5 | 107.2° | 106.4° |
| S4 | N2 | C3 | 117.4° | 120.0° |
| C24 | C23 | N22 | 111.9° | 109.5° |
| C24 | C23 | H42 | 108.9° | 109.5° |
| C24 | C23 | H43 | 108.9° | 109.5° |
| C23 | C24 | H45 | 109.2° | 109.5° |
| C23 | C24 | H44 | 109.2° | 109.5° |
| C7 | C29 | C28 | 119.7° | 120.0° |
| C7 | C29 | H53 | 120.2° | 120.0° |
| N2 | C3 | H34 | 109.5° | 109.5° |
| N2 | C3 | H33 | 109.5° | 109.5° |
| N2 | C3 | H35 | 109.4° | 109.5° |
| S11 | C10 | C28 | 121.9° | 120.0° |
| C10 | S11 | O12 | 105.4° | 106.4° |
| C10 | S11 | N14 | 114.9° | 107.2° |
| C10 | C28 | C29 | 119.3° | 120.0° |
| C10 | C28 | H52 | 120.3° | 120.0° |
| O12 | S11 | N14 | 103.5° | 106.4° |
| S11 | N14 | C15 | 132.4° | 120.0° |
| S11 | N14 | H38 | 103.5° | 120.0° |
| C27 | N22 | C23 | 112.4° | 111.2° |
| C27 | N22 | C21 | 115.8° | 111.0° |
| N22 | C27 | H50 | 108.7° | 109.5° |
| N22 | C27 | H51 | 108.7° | 109.5° |
| C29 | C28 | H52 | 120.4° | 120.0° |
| C28 | C29 | H53 | 120.2° | 120.0° |
| C23 | N22 | C21 | 116.9° | 111.0° |
| N22 | C23 | H42 | 108.8° | 109.5° |
| N22 | C23 | H43 | 108.9° | 109.4° |
| N22 | C21 | C15 | 120.9° | 120.1° |
| N22 | C21 | C19 | 121.3° | 120.1° |
| N14 | C15 | C21 | 122.6° | 120.1° |
| N14 | C15 | C16 | 117.8° | 120.1° |
| C15 | N14 | H38 | 103.5° | 120.0° |
| C15 | C21 | C19 | 117.8° | 119.8° |
| C21 | C15 | C16 | 119.6° | 119.8° |
| C21 | C19 | CL20 | 122.4° | 120.0° |
| C21 | C19 | C18 | 121.3° | 120.0° |
| C15 | C16 | C17 | 121.5° | 120.0° |
| C15 | C16 | H39 | 119.3° | 120.0° |
| CL20 | C19 | C18 | 116.3° | 120.0° |
| C19 | C18 | C17 | 120.4° | 120.2° |
| C19 | C18 | H41 | 119.8° | 119.9° |
| C16 | C17 | C18 | 119.5° | 120.2° |
| C17 | C16 | H39 | 119.3° | 120.0° |
| C16 | C17 | H40 | 120.3° | 119.9° |
| C18 | C17 | H40 | 120.2° | 119.9° |
| C17 | C18 | H41 | 119.8° | 119.9° |
| H32 | C1 | H31 | 109.5° | 109.5° |
| H32 | C1 | H30 | 109.5° | 109.4° |
| H31 | C1 | H30 | 109.5° | 109.5° |
| H34 | C3 | H33 | 109.5° | 109.5° |
| H34 | C3 | H35 | 109.5° | 109.5° |
| H33 | C3 | H35 | 109.5° | 109.5° |
| H42 | C23 | H43 | 109.5° | 109.5° |
| H45 | C24 | H44 | 109.5° | 109.5° |
| H47 | C25 | H46 | 109.5° | 109.6° |
| H48 | C26 | H49 | 109.5° | 109.6° |
| H50 | C27 | H51 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S4 | C7 | C8 | 27.6° | 156.7° |
| O6 | S4 | N2 | C1 | 37.5° | 156.5° |
| O6 | S4 | C7 | N2 | 113.7° | 113.6° |
| O6 | S4 | C7 | O5 | 132.1° | 132.9° |
| O6 | S4 | N2 | O5 | 129.8° | 132.9° |
| O6 | S4 | C7 | C29 | 152.9° | 23.5° |
| O6 | S4 | N2 | C3 | 179.2° | 23.5° |
| C9 | C8 | C7 | H36 | 180.0° | 179.9° |
| C8 | C9 | C10 | H37 | 180.0° | 180.0° |
| C9 | C8 | C7 | S4 | 179.7° | 179.7° |
| C9 | C8 | C7 | C29 | 0.3° | 0.0° |
| C8 | C9 | C10 | S11 | 179.8° | 180.0° |
| C8 | C9 | C10 | C28 | 0.5° | 0.1° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | S4 | C29 | 179.5° | 179.7° |
| C8 | C7 | S4 | N2 | 86.1° | 89.7° |
| C8 | C7 | S4 | O5 | 159.7° | 23.8° |
| C8 | C7 | C29 | C28 | 0.2° | 0.0° |
| C8 | C7 | C29 | H53 | 179.8° | 180.0° |
| C7 | C8 | C9 | H37 | 179.6° | 180.0° |
| C26 | C25 | C24 | H47 | 119.9° | 119.9° |
| C26 | C25 | C24 | H46 | 120.0° | 119.9° |
| C25 | C26 | C27 | H48 | 120.1° | 120.0° |
| C25 | C26 | C27 | H49 | 120.1° | 119.9° |
| C26 | C25 | C24 | C23 | 57.6° | 57.7° |
| C25 | C26 | C27 | N22 | 55.4° | 59.2° |
| C26 | C25 | C24 | H45 | 177.8° | 62.3° |
| C26 | C25 | C24 | H44 | 62.6° | 177.6° |
| C26 | C25 | H47 | H46 | 120.2° | 120.2° |
| C25 | C26 | H48 | H49 | 119.6° | 120.1° |
| C25 | C26 | C27 | H50 | 175.9° | 179.2° |
| C25 | C26 | C27 | H51 | 65.1° | 60.8° |
| C24 | C25 | C26 | C27 | 56.9° | 57.7° |
| C25 | C24 | C23 | H45 | 120.2° | 120.0° |
| C25 | C24 | C23 | H44 | 120.2° | 120.0° |
| C25 | C24 | C23 | N22 | 56.2° | 59.2° |
| C25 | C24 | C23 | H42 | 64.2° | 60.8° |
| C25 | C24 | C23 | H43 | 176.5° | 179.2° |
| C25 | C24 | H45 | H44 | 119.4° | 120.1° |
| C24 | C25 | H47 | H46 | 120.2° | 120.2° |
| C24 | C25 | C26 | H48 | 63.2° | 62.3° |
| C24 | C25 | C26 | H49 | 177.1° | 177.6° |
| C1 | N2 | S4 | C7 | 77.2° | 90.0° |
| C1 | N2 | S4 | C3 | 143.3° | 180.0° |
| C1 | N2 | S4 | O5 | 167.3° | 23.5° |
| N2 | C1 | H32 | H31 | 120.0° | 120.0° |
| N2 | C1 | H32 | H30 | 120.0° | 120.0° |
| N2 | C1 | H31 | H30 | 120.0° | 120.0° |
| C1 | N2 | C3 | H34 | 180.0° | 90.0° |
| C1 | N2 | C3 | H33 | 60.0° | 150.0° |
| C1 | N2 | C3 | H35 | 60.0° | 30.0° |
| C9 | C10 | S11 | O13 | 7.5° | 156.6° |
| C9 | C10 | S11 | C28 | 179.3° | 179.9° |
| C9 | C10 | S11 | O12 | 135.3° | 23.6° |
| C9 | C10 | S11 | N14 | 111.5° | 90.0° |
| C9 | C10 | C28 | C29 | 0.5° | 0.1° |
| C10 | C9 | C8 | H36 | 179.6° | 180.0° |
| C9 | C10 | C28 | H52 | 179.5° | 180.0° |
| C26 | C27 | N22 | H50 | 120.5° | 120.0° |
| C26 | C27 | N22 | H51 | 120.5° | 120.0° |
| C26 | C27 | N22 | C23 | 53.5° | 61.8° |
| C26 | C27 | N22 | C21 | 168.5° | 174.1° |
| C27 | C26 | C25 | H47 | 63.0° | 177.6° |
| C27 | C26 | C25 | H46 | 176.9° | 62.2° |
| C27 | C26 | H48 | H49 | 119.6° | 120.1° |
| C26 | C27 | H50 | H51 | 118.6° | 120.0° |
| O13 | S11 | C10 | O12 | 127.8° | 132.9° |
| O13 | S11 | C10 | N14 | 118.9° | 113.5° |
| O13 | S11 | C10 | C28 | 171.8° | 23.5° |
| O13 | S11 | O12 | N14 | 118.0° | 122.9° |
| O13 | S11 | N14 | C15 | 133.3° | 174.0° |
| O13 | S11 | N14 | H38 | 10.5° | 6.1° |
| C7 | S4 | N2 | O5 | 115.5° | 113.5° |
| C7 | S4 | N2 | C3 | 66.1° | 90.0° |
| S4 | C7 | C29 | C28 | 179.7° | 179.7° |
| S4 | C7 | C8 | H36 | 0.3° | 0.3° |
| S4 | C7 | C29 | H53 | 0.3° | 0.2° |
| N2 | S4 | C7 | C29 | 93.4° | 90.0° |
| S4 | N2 | C1 | H32 | 180.0° | 90.0° |
| S4 | N2 | C1 | H31 | 60.0° | 30.0° |
| S4 | N2 | C1 | H30 | 60.0° | 150.0° |
| S4 | N2 | C3 | H34 | 35.2° | 90.0° |
| S4 | N2 | C3 | H33 | 155.3° | 30.0° |
| S4 | N2 | C3 | H35 | 84.7° | 150.0° |
| O5 | S4 | C7 | C29 | 20.8° | 156.5° |
| O5 | S4 | N2 | C3 | 49.4° | 156.5° |
| C24 | C23 | N22 | C27 | 53.6° | 61.8° |
| C24 | C23 | N22 | H42 | 120.3° | 120.0° |
| C24 | C23 | N22 | H43 | 120.4° | 120.0° |
| C24 | C23 | N22 | C21 | 168.9° | 174.2° |
| C24 | C23 | H42 | H43 | 118.9° | 120.0° |
| C23 | C24 | H45 | H44 | 119.5° | 120.0° |
| C23 | C24 | C25 | H47 | 62.3° | 177.6° |
| C23 | C24 | C25 | H46 | 177.5° | 62.2° |
| C7 | C29 | C28 | C10 | 0.4° | 0.0° |
| C7 | C29 | C28 | H53 | 180.0° | 180.0° |
| C29 | C7 | C8 | H36 | 179.8° | 180.0° |
| C7 | C29 | C28 | H52 | 179.6° | 180.0° |
| C3 | N2 | C1 | H32 | 35.5° | 90.0° |
| C3 | N2 | C1 | H31 | 155.5° | 150.0° |
| C3 | N2 | C1 | H30 | 84.5° | 30.0° |
| N2 | C3 | H34 | H33 | 120.0° | 120.0° |
| N2 | C3 | H34 | H35 | 120.0° | 120.0° |
| N2 | C3 | H33 | H35 | 120.0° | 120.0° |
| C10 | S11 | O12 | N14 | 121.1° | 114.1° |
| S11 | C10 | C28 | C29 | 179.7° | 180.0° |
| C10 | S11 | N14 | C15 | 13.7° | 60.4° |
| S11 | C10 | C28 | H52 | 0.3° | 0.1° |
| S11 | C10 | C9 | H37 | 0.3° | 0.0° |
| C10 | S11 | N14 | H38 | 109.2° | 119.6° |
| C28 | C10 | S11 | O12 | 44.0° | 156.5° |
| C28 | C10 | S11 | N14 | 69.3° | 90.0° |
| C10 | C28 | C29 | H52 | 180.0° | 180.0° |
| C10 | C28 | C29 | H53 | 179.7° | 179.9° |
| C28 | C10 | C9 | H37 | 179.5° | 179.9° |
| O12 | S11 | N14 | C15 | 100.6° | 53.1° |
| O12 | S11 | N14 | H38 | 136.5° | 126.8° |
| S11 | N14 | C15 | H38 | 122.9° | 179.9° |
| S11 | N14 | C15 | C21 | 85.7° | 144.8° |
| S11 | N14 | C15 | C16 | 95.9° | 35.5° |
| C27 | N22 | C23 | C21 | 137.5° | 124.1° |
| C27 | N22 | C21 | C15 | 112.5° | 115.8° |
| C27 | N22 | C21 | C19 | 66.8° | 64.2° |
| C27 | N22 | C23 | H42 | 66.7° | 58.3° |
| C27 | N22 | C23 | H43 | 174.0° | 178.3° |
| N22 | C27 | C26 | H48 | 64.7° | 60.7° |
| N22 | C27 | C26 | H49 | 175.5° | 179.1° |
| N22 | C27 | H50 | H51 | 118.6° | 120.0° |
| C23 | N22 | C21 | C15 | 111.4° | 120.0° |
| C23 | N22 | C21 | C19 | 69.2° | 60.0° |
| N22 | C23 | H42 | H43 | 118.9° | 120.0° |
| N22 | C23 | C24 | H45 | 176.3° | 60.8° |
| N22 | C23 | C24 | H44 | 64.0° | 179.2° |
| C23 | N22 | C27 | H50 | 174.0° | 178.2° |
| C23 | N22 | C27 | H51 | 67.0° | 58.2° |
| N22 | C21 | C15 | N14 | 1.4° | 0.3° |
| N22 | C21 | C15 | C19 | 179.4° | 180.0° |
| N22 | C21 | C15 | C16 | 179.8° | 180.0° |
| N22 | C21 | C19 | CL20 | 0.2° | 0.0° |
| N22 | C21 | C19 | C18 | 179.8° | 180.0° |
| C21 | N22 | C23 | H42 | 70.8° | 65.8° |
| C21 | N22 | C23 | H43 | 48.5° | 54.2° |
| C21 | N22 | C27 | H50 | 48.0° | 54.1° |
| C21 | N22 | C27 | H51 | 71.1° | 65.9° |
| N14 | C15 | C21 | C16 | 178.3° | 179.7° |
| N14 | C15 | C21 | C19 | 179.2° | 179.7° |
| N14 | C15 | C16 | C17 | 179.2° | 179.7° |
| N14 | C15 | C16 | H39 | 0.8° | 0.3° |
| C15 | C21 | C19 | CL20 | 179.6° | 180.0° |
| C15 | C21 | C19 | C18 | 0.4° | 0.0° |
| C21 | C15 | C16 | C17 | 0.8° | 0.0° |
| C21 | C15 | C16 | H39 | 179.2° | 180.0° |
| C21 | C15 | N14 | H38 | 37.2° | 35.3° |
| C19 | C21 | C15 | C16 | 0.8° | 0.0° |
| C21 | C19 | CL20 | C18 | 180.0° | 180.0° |
| C21 | C19 | C18 | C17 | 0.1° | 0.0° |
| C21 | C19 | C18 | H41 | 179.9° | 180.0° |
| C15 | C16 | C17 | H39 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H40 | 179.6° | 180.0° |
| C16 | C15 | N14 | H38 | 141.2° | 144.4° |
| CL20 | C19 | C18 | C17 | 180.0° | 180.0° |
| CL20 | C19 | C18 | H41 | 0.0° | 0.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H41 | 180.0° | 180.0° |
| C19 | C18 | C17 | H40 | 179.9° | 180.0° |
| C16 | C17 | C18 | H40 | 180.0° | 180.0° |
| C16 | C17 | C18 | H41 | 179.9° | 180.0° |
| C18 | C17 | C16 | H39 | 179.7° | 180.0° |
| H32 | C1 | H31 | H30 | 120.0° | 120.0° |
| H34 | C3 | H33 | H35 | 120.0° | 120.0° |
| H36 | C8 | C9 | H37 | 0.3° | 0.0° |
| H39 | C16 | C17 | H40 | 0.3° | 0.0° |
| H42 | C23 | C24 | H45 | 56.0° | 179.2° |
| H42 | C23 | C24 | H44 | 175.7° | 59.2° |
| H43 | C23 | C24 | H45 | 63.3° | 59.2° |
| H43 | C23 | C24 | H44 | 56.4° | 60.8° |
| H45 | C24 | C25 | H47 | 57.8° | 57.6° |
| H45 | C24 | C25 | H46 | 62.3° | 177.8° |
| H44 | C24 | C25 | H47 | 177.5° | 62.5° |
| H44 | C24 | C25 | H46 | 57.4° | 57.7° |
| H47 | C25 | C26 | H48 | 176.9° | 57.6° |
| H47 | C25 | C26 | H49 | 57.1° | 62.5° |
| H46 | C25 | C26 | H48 | 56.8° | 177.8° |
| H46 | C25 | C26 | H49 | 63.0° | 57.7° |
| H48 | C26 | C27 | H50 | 55.7° | 59.2° |
| H48 | C26 | C27 | H51 | 174.8° | 179.2° |
| H49 | C26 | C27 | H50 | 64.0° | 60.9° |
| H49 | C26 | C27 | H51 | 55.1° | 59.1° |
| H52 | C28 | C29 | H53 | 0.4° | 0.0° |
| H40 | C17 | C18 | H41 | 0.1° | 0.0° |
