S2Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | N11 | sing | 1.46Å | 1.46Å | |
| C14 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| O25 | S24 | doub | 1.42Å | 1.44Å | |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.34Å | |
| C16 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | S24 | sing | 1.76Å | 1.77Å | |
| S24 | N27 | sing | 1.66Å | 1.60Å | |
| S24 | O26 | doub | 1.42Å | 1.43Å | |
| O12 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C21 | sing | 1.53Å | 1.52Å | |
| C9 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C3 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C6 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.28Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.40Å | Aromatic |
| N2 | O1 | sing | 1.21Å | 1.44Å | Aromatic |
| C7 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C20 | H38 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.08Å | 1.08Å | |
| N11 | H30 | sing | 0.97Å | 1.00Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| N27 | H46 | sing | 0.97Å | 1.00Å | |
| N27 | H47 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C14 | 111.9° | 109.5° |
| C15 | C13 | N11 | 109.7° | 109.5° |
| C15 | C13 | H31 | 108.0° | 109.5° |
| C13 | C15 | H34 | 109.5° | 109.5° |
| C13 | C15 | H32 | 109.5° | 109.5° |
| C13 | C15 | H33 | 109.4° | 109.5° |
| C14 | C13 | N11 | 110.2° | 109.4° |
| C13 | C14 | C17 | 121.2° | 120.0° |
| C13 | C14 | C18 | 119.9° | 120.0° |
| C14 | C13 | H31 | 108.1° | 109.5° |
| C13 | N11 | C10 | 123.0° | 119.9° |
| N11 | C13 | H31 | 108.8° | 109.5° |
| C13 | N11 | H30 | 118.5° | 120.0° |
| C17 | C14 | C18 | 118.9° | 120.0° |
| C14 | C17 | C16 | 120.7° | 120.0° |
| C14 | C17 | H36 | 119.6° | 120.0° |
| C14 | C18 | C19 | 120.3° | 120.0° |
| C14 | C18 | H37 | 119.8° | 120.0° |
| O25 | S24 | C19 | 107.1° | 106.4° |
| O25 | S24 | N27 | 107.4° | 106.4° |
| O25 | S24 | O26 | 118.3° | 123.2° |
| C17 | C16 | C20 | 120.4° | 120.0° |
| C16 | C17 | H36 | 119.7° | 120.0° |
| C17 | C16 | H35 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.6° | 119.9° |
| C18 | C19 | S24 | 119.8° | 120.0° |
| C19 | C18 | H37 | 119.9° | 120.0° |
| N11 | C10 | O12 | 122.2° | 120.0° |
| N11 | C10 | C8 | 116.9° | 120.0° |
| C10 | N11 | H30 | 118.5° | 120.0° |
| C16 | C20 | C19 | 119.1° | 120.0° |
| C16 | C20 | H38 | 120.4° | 120.1° |
| C20 | C16 | H35 | 119.8° | 119.9° |
| C20 | C19 | S24 | 119.6° | 120.0° |
| C19 | C20 | H38 | 120.5° | 119.9° |
| C19 | S24 | N27 | 109.9° | 107.2° |
| C19 | S24 | O26 | 107.2° | 106.4° |
| N27 | S24 | O26 | 106.9° | 106.4° |
| S24 | N27 | H46 | 109.5° | 120.0° |
| S24 | N27 | H47 | 109.5° | 120.0° |
| O12 | C10 | C8 | 120.8° | 120.0° |
| C10 | C8 | C7 | 120.0° | 120.5° |
| C10 | C8 | C9 | 122.4° | 120.5° |
| C7 | C8 | C9 | 117.6° | 119.0° |
| C8 | C7 | C6 | 119.5° | 117.7° |
| C8 | C7 | H28 | 120.2° | 121.1° |
| C8 | C9 | N4 | 123.8° | 121.5° |
| C8 | C9 | H29 | 118.1° | 119.3° |
| C7 | C6 | C3 | 135.3° | 136.8° |
| C7 | C6 | C5 | 118.1° | 120.0° |
| C6 | C7 | H28 | 120.3° | 121.1° |
| C23 | C21 | C3 | 111.5° | 109.5° |
| C23 | C21 | C22 | 112.3° | 109.5° |
| C23 | C21 | H39 | 107.0° | 109.4° |
| C21 | C23 | H45 | 109.5° | 109.4° |
| C21 | C23 | H43 | 109.5° | 109.5° |
| C21 | C23 | H44 | 109.5° | 109.5° |
| C9 | N4 | C5 | 117.4° | 121.8° |
| N4 | C9 | H29 | 118.1° | 119.3° |
| C3 | C21 | C22 | 111.7° | 109.5° |
| C21 | C3 | C6 | 127.0° | 127.4° |
| C21 | C3 | N2 | 121.6° | 127.4° |
| C3 | C21 | H39 | 107.1° | 109.5° |
| C22 | C21 | H39 | 107.0° | 109.4° |
| C21 | C22 | H41 | 109.5° | 109.4° |
| C21 | C22 | H42 | 109.5° | 109.5° |
| C21 | C22 | H40 | 109.5° | 109.4° |
| C3 | C6 | C5 | 106.6° | 103.2° |
| C6 | C3 | N2 | 111.4° | 105.2° |
| C6 | C5 | N4 | 123.7° | 120.0° |
| C6 | C5 | O1 | 106.0° | 105.0° |
| C3 | N2 | O1 | 107.3° | 113.5° |
| N4 | C5 | O1 | 130.3° | 135.0° |
| C5 | O1 | N2 | 108.7° | 113.1° |
| H34 | C15 | H32 | 109.5° | 109.5° |
| H34 | C15 | H33 | 109.5° | 109.5° |
| H32 | C15 | H33 | 109.4° | 109.4° |
| H41 | C22 | H42 | 109.4° | 109.5° |
| H41 | C22 | H40 | 109.5° | 109.4° |
| H42 | C22 | H40 | 109.5° | 109.5° |
| H45 | C23 | H43 | 109.5° | 109.5° |
| H45 | C23 | H44 | 109.5° | 109.5° |
| H43 | C23 | H44 | 109.4° | 109.5° |
| H46 | N27 | H47 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C14 | N11 | 122.4° | 120.0° |
| C15 | C13 | C14 | H31 | 118.8° | 120.0° |
| C15 | C13 | N11 | H31 | 117.9° | 120.0° |
| C15 | C13 | C14 | C17 | 45.6° | 80.0° |
| C15 | C13 | C14 | C18 | 135.7° | 100.0° |
| C15 | C13 | N11 | C10 | 160.4° | 85.0° |
| C13 | C15 | H34 | H32 | 120.0° | 120.1° |
| C13 | C15 | H34 | H33 | 120.0° | 120.0° |
| C13 | C15 | H32 | H33 | 120.0° | 120.0° |
| C15 | C13 | N11 | H30 | 19.6° | 95.0° |
| C14 | C13 | N11 | H31 | 118.4° | 120.0° |
| C13 | C14 | C17 | C18 | 178.7° | 179.9° |
| C13 | C14 | C17 | C16 | 180.0° | 180.0° |
| C13 | C14 | C18 | C19 | 179.7° | 180.0° |
| C14 | C13 | N11 | C10 | 75.9° | 155.0° |
| C14 | C13 | C15 | H34 | 180.0° | 180.0° |
| C14 | C13 | C15 | H32 | 60.0° | 60.0° |
| C14 | C13 | C15 | H33 | 60.0° | 59.9° |
| C13 | C14 | C17 | H36 | 0.0° | 0.3° |
| C14 | C13 | N11 | H30 | 104.1° | 25.0° |
| C13 | C14 | C18 | H37 | 0.3° | 0.0° |
| N11 | C13 | C14 | C17 | 76.8° | 40.0° |
| N11 | C13 | C14 | C18 | 101.9° | 140.1° |
| C13 | N11 | C10 | H30 | 180.0° | 180.0° |
| C13 | N11 | C10 | O12 | 18.0° | 0.1° |
| C13 | N11 | C10 | C8 | 165.6° | 180.0° |
| N11 | C13 | C15 | H34 | 57.3° | 60.0° |
| N11 | C13 | C15 | H32 | 177.3° | 179.9° |
| N11 | C13 | C15 | H33 | 62.7° | 60.0° |
| C14 | C17 | C16 | H36 | 180.0° | 179.7° |
| C17 | C14 | C18 | C19 | 1.0° | 0.0° |
| C14 | C17 | C16 | C20 | 1.6° | 0.3° |
| C17 | C14 | C13 | H31 | 164.4° | 160.0° |
| C14 | C17 | C16 | H35 | 178.4° | 179.7° |
| C17 | C14 | C18 | H37 | 179.1° | 179.9° |
| C18 | C14 | C17 | C16 | 1.2° | 0.1° |
| C14 | C18 | C19 | H37 | 180.0° | 180.0° |
| C14 | C18 | C19 | C20 | 1.0° | 0.2° |
| C14 | C18 | C19 | S24 | 178.3° | 180.0° |
| C18 | C14 | C13 | H31 | 16.9° | 20.0° |
| C18 | C14 | C17 | H36 | 178.7° | 179.8° |
| O25 | S24 | C19 | C18 | 91.3° | 156.5° |
| O25 | S24 | C19 | C20 | 88.0° | 23.3° |
| O25 | S24 | C19 | N27 | 116.3° | 113.6° |
| O25 | S24 | C19 | O26 | 127.9° | 132.9° |
| O25 | S24 | N27 | O26 | 127.9° | 133.0° |
| O25 | S24 | N27 | H46 | 180.0° | 113.5° |
| O25 | S24 | N27 | H47 | 60.0° | 66.5° |
| C17 | C16 | C20 | H35 | 180.0° | 180.0° |
| C17 | C16 | C20 | C19 | 1.6° | 0.5° |
| C17 | C16 | C20 | H38 | 178.4° | 180.0° |
| C18 | C19 | C20 | C16 | 1.3° | 0.5° |
| C18 | C19 | C20 | S24 | 179.3° | 179.8° |
| C18 | C19 | S24 | N27 | 25.0° | 90.0° |
| C18 | C19 | S24 | O26 | 140.8° | 23.6° |
| C18 | C19 | C20 | H38 | 178.7° | 179.9° |
| N11 | C10 | O12 | C8 | 176.3° | 179.9° |
| N11 | C10 | C8 | C7 | 12.0° | 179.9° |
| N11 | C10 | C8 | C9 | 165.6° | 0.0° |
| C10 | N11 | C13 | H31 | 42.5° | 35.0° |
| C16 | C20 | C19 | H38 | 180.0° | 179.5° |
| C16 | C20 | C19 | S24 | 178.0° | 179.8° |
| C20 | C16 | C17 | H36 | 178.4° | 180.0° |
| C20 | C19 | S24 | N27 | 155.7° | 90.2° |
| C20 | C19 | S24 | O26 | 39.9° | 156.2° |
| C19 | C20 | C16 | H35 | 178.4° | 179.5° |
| C20 | C19 | C18 | H37 | 179.0° | 179.8° |
| C19 | S24 | N27 | O26 | 116.0° | 113.5° |
| S24 | C19 | C20 | H38 | 2.0° | 0.3° |
| S24 | C19 | C18 | H37 | 1.7° | 0.0° |
| C19 | S24 | N27 | H46 | 63.9° | 0.0° |
| C19 | S24 | N27 | H47 | 176.1° | 180.0° |
| S24 | N27 | H46 | H47 | 120.0° | 180.0° |
| O26 | S24 | N27 | H46 | 52.1° | 113.5° |
| O26 | S24 | N27 | H47 | 67.9° | 66.5° |
| O12 | C10 | C8 | C7 | 171.5° | 0.0° |
| O12 | C10 | C8 | C9 | 10.8° | 180.0° |
| O12 | C10 | N11 | H30 | 162.1° | 180.0° |
| C10 | C8 | C7 | C9 | 177.8° | 180.0° |
| C10 | C8 | C7 | C6 | 178.1° | 180.0° |
| C10 | C8 | C9 | N4 | 178.7° | 179.7° |
| C10 | C8 | C7 | H28 | 1.9° | 0.0° |
| C10 | C8 | C9 | H29 | 1.3° | 0.0° |
| C8 | C10 | N11 | H30 | 14.4° | 0.0° |
| C8 | C7 | C6 | H28 | 180.0° | 180.0° |
| C7 | C8 | C9 | N4 | 0.9° | 0.3° |
| C8 | C7 | C6 | C3 | 179.7° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C8 | C9 | H29 | 179.1° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | N4 | H29 | 180.0° | 179.7° |
| C8 | C9 | N4 | C5 | 1.0° | 0.6° |
| C9 | C8 | C7 | H28 | 179.7° | 180.0° |
| C7 | C6 | C3 | C21 | 1.3° | 0.0° |
| C7 | C6 | C3 | C5 | 179.5° | 180.0° |
| C7 | C6 | C3 | N2 | 179.5° | 180.0° |
| C7 | C6 | C5 | N4 | 0.2° | 0.3° |
| C7 | C6 | C5 | O1 | 179.8° | 180.0° |
| C23 | C21 | C3 | C22 | 126.5° | 120.0° |
| C23 | C21 | C3 | H39 | 116.7° | 120.0° |
| C23 | C21 | C22 | H39 | 117.1° | 119.9° |
| C23 | C21 | C3 | C6 | 95.9° | 120.0° |
| C23 | C21 | C3 | N2 | 82.2° | 60.0° |
| C23 | C21 | C22 | H41 | 180.0° | 180.0° |
| C23 | C21 | C22 | H42 | 60.0° | 60.0° |
| C23 | C21 | C22 | H40 | 60.0° | 60.1° |
| C21 | C23 | H45 | H43 | 120.0° | 120.0° |
| C21 | C23 | H45 | H44 | 120.0° | 120.0° |
| C21 | C23 | H43 | H44 | 120.0° | 120.0° |
| C9 | N4 | C5 | C6 | 0.4° | 0.6° |
| C9 | N4 | C5 | O1 | 179.7° | 179.8° |
| C3 | C21 | C22 | H39 | 116.9° | 120.0° |
| C21 | C3 | C6 | N2 | 178.2° | 180.0° |
| C21 | C3 | C6 | C5 | 179.2° | 180.0° |
| C21 | C3 | N2 | O1 | 179.6° | 179.9° |
| C3 | C21 | C22 | H41 | 54.0° | 60.0° |
| C3 | C21 | C22 | H42 | 66.0° | 180.0° |
| C3 | C21 | C22 | H40 | 174.0° | 59.9° |
| C3 | C21 | C23 | H45 | 180.0° | 60.0° |
| C3 | C21 | C23 | H43 | 60.0° | 180.0° |
| C3 | C21 | C23 | H44 | 60.0° | 60.0° |
| C22 | C21 | C3 | C6 | 137.7° | 120.0° |
| C22 | C21 | C3 | N2 | 44.3° | 60.0° |
| C21 | C22 | H41 | H42 | 120.0° | 120.0° |
| C21 | C22 | H41 | H40 | 120.0° | 119.9° |
| C21 | C22 | H42 | H40 | 120.0° | 120.0° |
| C22 | C21 | C23 | H45 | 53.8° | 60.1° |
| C22 | C21 | C23 | H43 | 66.2° | 59.9° |
| C22 | C21 | C23 | H44 | 173.9° | 180.0° |
| C3 | C6 | C5 | N4 | 179.8° | 179.7° |
| C3 | C6 | C5 | O1 | 0.2° | 0.0° |
| C6 | C3 | N2 | O1 | 1.3° | 0.1° |
| C3 | C6 | C7 | H28 | 0.3° | 0.0° |
| C6 | C3 | C21 | H39 | 20.8° | 0.0° |
| C5 | C6 | C3 | N2 | 1.0° | 0.0° |
| C6 | C5 | N4 | O1 | 180.0° | 179.6° |
| C6 | C5 | O1 | N2 | 0.6° | 0.0° |
| C5 | C6 | C7 | H28 | 179.8° | 180.0° |
| C3 | N2 | O1 | C5 | 1.2° | 0.1° |
| N2 | C3 | C21 | H39 | 161.1° | 180.0° |
| N4 | C5 | O1 | N2 | 179.5° | 179.7° |
| C5 | N4 | C9 | H29 | 179.0° | 179.7° |
| H31 | C13 | C15 | H34 | 61.1° | 60.0° |
| H31 | C13 | C15 | H32 | 58.9° | 60.0° |
| H31 | C13 | C15 | H33 | 178.9° | 179.9° |
| H31 | C13 | N11 | H30 | 137.5° | 145.0° |
| H34 | C15 | H32 | H33 | 120.0° | 120.0° |
| H36 | C17 | C16 | H35 | 1.6° | 0.0° |
| H38 | C20 | C16 | H35 | 1.6° | 0.0° |
| H39 | C21 | C22 | H41 | 62.9° | 60.1° |
| H39 | C21 | C22 | H42 | 177.1° | 60.0° |
| H39 | C21 | C22 | H40 | 57.1° | 180.0° |
| H39 | C21 | C23 | H45 | 63.3° | 180.0° |
| H39 | C21 | C23 | H43 | 176.7° | 60.0° |
| H39 | C21 | C23 | H44 | 56.7° | 60.0° |
| H41 | C22 | H42 | H40 | 120.0° | 120.0° |
| H45 | C23 | H43 | H44 | 120.0° | 120.0° |
