S3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C17 | sing | 1.51Å | 1.52Å | |
| C24 | N15 | sing | 1.46Å | 1.47Å | |
| C17 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| N15 | C4 | sing | 1.38Å | 1.36Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | N20 | sing | 1.40Å | 1.37Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| C16 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | O13 | sing | 1.43Å | 1.43Å | |
| N1 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | O13 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | O11 | sing | 1.36Å | 1.37Å | |
| O11 | C12 | sing | 1.43Å | 1.42Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C22 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H43 | sing | 1.08Å | 1.08Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.08Å | 1.08Å | |
| N15 | H34 | sing | 0.97Å | 1.00Å | |
| N20 | H39 | sing | 0.97Å | 1.00Å | |
| N20 | H40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C17 | 112.5° | 109.5° |
| C25 | C24 | N15 | 108.8° | 109.4° |
| C25 | C24 | H44 | 108.6° | 109.4° |
| C24 | C25 | H47 | 109.5° | 109.4° |
| C24 | C25 | H45 | 109.5° | 109.5° |
| C24 | C25 | H46 | 109.5° | 109.4° |
| C17 | C24 | N15 | 108.7° | 109.5° |
| C24 | C17 | C23 | 121.3° | 120.0° |
| C24 | C17 | C18 | 119.7° | 120.0° |
| C17 | C24 | H44 | 108.8° | 109.5° |
| C24 | N15 | C4 | 124.9° | 120.1° |
| N15 | C24 | H44 | 109.4° | 109.5° |
| C24 | N15 | H34 | 105.5° | 120.0° |
| C23 | C17 | C18 | 119.0° | 120.1° |
| C17 | C23 | C22 | 120.6° | 120.2° |
| C17 | C23 | H43 | 119.8° | 120.0° |
| C17 | C18 | C19 | 121.2° | 119.9° |
| C17 | C18 | H38 | 119.4° | 120.1° |
| C23 | C22 | C21 | 120.1° | 120.1° |
| C23 | C22 | H42 | 120.0° | 120.0° |
| C22 | C23 | H43 | 119.7° | 119.9° |
| C18 | C19 | C21 | 118.8° | 119.9° |
| C18 | C19 | N20 | 120.4° | 120.1° |
| C19 | C18 | H38 | 119.4° | 120.0° |
| N15 | C4 | N3 | 119.0° | 120.9° |
| N15 | C4 | C5 | 120.3° | 120.9° |
| C4 | N15 | H34 | 105.5° | 120.0° |
| C22 | C21 | C19 | 120.3° | 119.9° |
| C22 | C21 | H41 | 119.8° | 120.1° |
| C21 | C22 | H42 | 119.9° | 119.9° |
| C21 | C19 | N20 | 120.8° | 120.1° |
| C19 | C21 | H41 | 119.8° | 120.0° |
| C19 | N20 | H39 | 109.5° | 120.0° |
| C19 | N20 | H40 | 109.5° | 120.0° |
| C4 | N3 | C2 | 119.2° | 121.5° |
| N3 | C4 | C5 | 120.7° | 118.2° |
| N3 | C2 | C16 | 116.6° | 118.6° |
| N3 | C2 | N1 | 126.2° | 122.9° |
| C4 | C5 | C6 | 125.2° | 121.9° |
| C4 | C5 | C10 | 115.7° | 118.2° |
| C16 | C2 | N1 | 117.1° | 118.5° |
| C2 | C16 | H35 | 109.5° | 109.5° |
| C2 | C16 | H36 | 109.5° | 109.5° |
| C2 | C16 | H37 | 109.5° | 109.5° |
| C2 | N1 | C10 | 115.8° | 120.5° |
| C6 | C5 | C10 | 119.1° | 119.9° |
| C5 | C6 | C7 | 120.9° | 119.7° |
| C5 | C6 | H26 | 119.5° | 120.1° |
| C5 | C10 | N1 | 122.4° | 118.7° |
| C5 | C10 | C9 | 119.1° | 119.4° |
| C6 | C7 | O13 | 125.1° | 119.7° |
| C6 | C7 | C8 | 120.1° | 120.7° |
| C7 | C6 | H26 | 119.5° | 120.2° |
| C14 | O13 | C7 | 118.3° | 116.9° |
| O13 | C14 | H31 | 109.5° | 109.5° |
| O13 | C14 | H32 | 109.5° | 109.4° |
| O13 | C14 | H33 | 109.5° | 109.5° |
| N1 | C10 | C9 | 118.4° | 121.9° |
| C10 | C9 | C8 | 120.5° | 119.6° |
| C10 | C9 | H27 | 119.8° | 120.2° |
| O13 | C7 | C8 | 114.8° | 119.6° |
| C7 | C8 | C9 | 120.2° | 120.7° |
| C7 | C8 | O11 | 114.7° | 119.6° |
| C9 | C8 | O11 | 125.1° | 119.7° |
| C8 | C9 | H27 | 119.7° | 120.2° |
| C8 | O11 | C12 | 118.1° | 117.0° |
| O11 | C12 | H28 | 109.5° | 109.4° |
| O11 | C12 | H29 | 109.4° | 109.5° |
| O11 | C12 | H30 | 109.5° | 109.5° |
| H28 | C12 | H29 | 109.5° | 109.4° |
| H28 | C12 | H30 | 109.5° | 109.5° |
| H29 | C12 | H30 | 109.5° | 109.5° |
| H31 | C14 | H32 | 109.5° | 109.5° |
| H31 | C14 | H33 | 109.5° | 109.5° |
| H32 | C14 | H33 | 109.4° | 109.4° |
| H35 | C16 | H36 | 109.5° | 109.4° |
| H35 | C16 | H37 | 109.4° | 109.4° |
| H36 | C16 | H37 | 109.5° | 109.4° |
| H47 | C25 | H45 | 109.4° | 109.5° |
| H47 | C25 | H46 | 109.5° | 109.5° |
| H45 | C25 | H46 | 109.5° | 109.5° |
| H39 | N20 | H40 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C17 | N15 | 120.6° | 120.0° |
| C25 | C24 | C17 | H44 | 120.3° | 120.0° |
| C25 | C24 | N15 | H44 | 118.5° | 119.9° |
| C25 | C24 | C17 | C23 | 121.2° | 80.0° |
| C25 | C24 | C17 | C18 | 60.2° | 100.3° |
| C25 | C24 | N15 | C4 | 132.5° | 85.0° |
| C24 | C25 | H47 | H45 | 120.0° | 120.0° |
| C24 | C25 | H47 | H46 | 120.0° | 119.9° |
| C24 | C25 | H45 | H46 | 120.0° | 120.0° |
| C25 | C24 | N15 | H34 | 10.4° | 95.1° |
| C17 | C24 | N15 | H44 | 118.7° | 120.1° |
| C24 | C17 | C23 | C18 | 178.5° | 179.7° |
| C24 | C17 | C23 | C22 | 179.6° | 179.7° |
| C24 | C17 | C18 | C19 | 179.8° | 179.7° |
| C17 | C24 | N15 | C4 | 104.7° | 155.0° |
| C24 | C17 | C18 | H38 | 0.2° | 0.4° |
| C24 | C17 | C23 | H43 | 0.4° | 0.3° |
| C17 | C24 | C25 | H47 | 180.0° | 60.0° |
| C17 | C24 | C25 | H45 | 60.0° | 180.0° |
| C17 | C24 | C25 | H46 | 60.0° | 60.0° |
| C17 | C24 | N15 | H34 | 133.3° | 24.9° |
| N15 | C24 | C17 | C23 | 118.2° | 39.9° |
| N15 | C24 | C17 | C18 | 60.3° | 139.7° |
| C24 | N15 | C4 | H34 | 122.1° | 179.9° |
| C24 | N15 | C4 | N3 | 4.3° | 0.1° |
| C24 | N15 | C4 | C5 | 178.5° | 180.0° |
| N15 | C24 | C25 | H47 | 59.5° | 60.0° |
| N15 | C24 | C25 | H45 | 179.4° | 60.0° |
| N15 | C24 | C25 | H46 | 60.6° | 180.0° |
| C17 | C23 | C22 | H43 | 180.0° | 179.9° |
| C23 | C17 | C18 | C19 | 1.2° | 0.1° |
| C17 | C23 | C22 | C21 | 0.1° | 0.0° |
| C17 | C23 | C22 | H42 | 179.8° | 180.0° |
| C23 | C17 | C24 | H44 | 0.9° | 160.0° |
| C23 | C17 | C18 | H38 | 178.8° | 180.0° |
| C18 | C17 | C23 | C22 | 1.1° | 0.1° |
| C17 | C18 | C19 | H38 | 180.0° | 179.9° |
| C17 | C18 | C19 | C21 | 0.4° | 0.0° |
| C17 | C18 | C19 | N20 | 178.9° | 180.0° |
| C18 | C17 | C24 | H44 | 179.4° | 19.7° |
| C18 | C17 | C23 | H43 | 178.9° | 180.0° |
| C23 | C22 | C21 | H42 | 180.0° | 180.0° |
| C23 | C22 | C21 | C19 | 0.7° | 0.0° |
| C23 | C22 | C21 | H41 | 179.2° | 180.0° |
| C18 | C19 | C21 | C22 | 0.6° | 0.0° |
| C18 | C19 | C21 | N20 | 179.3° | 180.0° |
| C18 | C19 | C21 | H41 | 179.4° | 180.0° |
| C18 | C19 | N20 | H39 | 180.0° | 0.0° |
| C18 | C19 | N20 | H40 | 60.0° | 180.0° |
| N15 | C4 | N3 | C5 | 177.2° | 179.9° |
| N15 | C4 | N3 | C2 | 178.2° | 179.9° |
| N15 | C4 | C5 | C6 | 1.0° | 0.1° |
| N15 | C4 | C5 | C10 | 177.1° | 179.9° |
| C4 | N15 | C24 | H44 | 14.0° | 34.9° |
| C22 | C21 | C19 | H41 | 180.0° | 180.0° |
| C22 | C21 | C19 | N20 | 179.8° | 180.0° |
| C21 | C22 | C23 | H43 | 179.9° | 180.0° |
| C19 | C21 | C22 | H42 | 179.3° | 180.0° |
| C21 | C19 | C18 | H38 | 179.6° | 179.9° |
| C21 | C19 | N20 | H39 | 0.8° | 180.0° |
| C21 | C19 | N20 | H40 | 120.8° | 0.0° |
| N20 | C19 | C21 | H41 | 0.1° | 0.0° |
| N20 | C19 | C18 | H38 | 1.1° | 0.1° |
| C19 | N20 | H39 | H40 | 120.0° | 180.0° |
| C4 | N3 | C2 | C16 | 178.9° | 180.0° |
| C4 | N3 | C2 | N1 | 1.0° | 0.0° |
| N3 | C4 | C5 | C6 | 178.2° | 180.0° |
| N3 | C4 | C5 | C10 | 0.1° | 0.0° |
| N3 | C4 | N15 | H34 | 117.8° | 180.0° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| N3 | C2 | C16 | N1 | 178.1° | 180.0° |
| N3 | C2 | N1 | C10 | 0.3° | 0.0° |
| N3 | C2 | C16 | H35 | 0.0° | 90.0° |
| N3 | C2 | C16 | H36 | 120.0° | 149.9° |
| N3 | C2 | C16 | H37 | 120.0° | 30.0° |
| C4 | C5 | C6 | C10 | 178.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C10 | N1 | 1.5° | 0.0° |
| C4 | C5 | C10 | C9 | 179.3° | 180.0° |
| C4 | C5 | C6 | H26 | 0.2° | 0.1° |
| C5 | C4 | N15 | H34 | 59.4° | 0.1° |
| C16 | C2 | N1 | C10 | 177.6° | 180.0° |
| C2 | C16 | H35 | H36 | 120.0° | 120.1° |
| C2 | C16 | H35 | H37 | 120.0° | 120.0° |
| C2 | C16 | H36 | H37 | 120.0° | 120.0° |
| C2 | N1 | C10 | C5 | 1.6° | 0.0° |
| C2 | N1 | C10 | C9 | 179.4° | 180.0° |
| N1 | C2 | C16 | H35 | 178.1° | 90.0° |
| N1 | C2 | C16 | H36 | 58.1° | 30.0° |
| N1 | C2 | C16 | H37 | 61.9° | 150.0° |
| C5 | C6 | C7 | H26 | 180.0° | 179.9° |
| C6 | C5 | C10 | N1 | 179.6° | 180.0° |
| C6 | C5 | C10 | C9 | 2.5° | 0.0° |
| C5 | C6 | C7 | O13 | 179.1° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C10 | C5 | C6 | C7 | 2.2° | 0.0° |
| C5 | C10 | N1 | C9 | 177.9° | 179.9° |
| C5 | C10 | C9 | C8 | 1.7° | 0.0° |
| C10 | C5 | C6 | H26 | 177.8° | 179.9° |
| C5 | C10 | C9 | H27 | 178.2° | 180.0° |
| C6 | C7 | O13 | C14 | 0.7° | 0.0° |
| C6 | C7 | O13 | C8 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | O11 | 179.4° | 180.0° |
| C14 | O13 | C7 | C8 | 179.4° | 179.9° |
| O13 | C14 | H31 | H32 | 120.0° | 120.0° |
| O13 | C14 | H31 | H33 | 120.0° | 120.0° |
| O13 | C14 | H32 | H33 | 120.0° | 120.0° |
| N1 | C10 | C9 | C8 | 179.7° | 180.0° |
| N1 | C10 | C9 | H27 | 0.3° | 0.0° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C10 | C9 | C8 | H27 | 180.0° | 180.0° |
| C10 | C9 | C8 | O11 | 178.9° | 180.0° |
| O13 | C7 | C8 | C9 | 179.9° | 180.0° |
| O13 | C7 | C8 | O11 | 0.5° | 0.1° |
| O13 | C7 | C6 | H26 | 0.9° | 0.0° |
| C7 | O13 | C14 | H31 | 180.0° | 60.0° |
| C7 | O13 | C14 | H32 | 60.0° | 180.0° |
| C7 | O13 | C14 | H33 | 60.0° | 60.0° |
| C7 | C8 | C9 | O11 | 179.5° | 179.9° |
| C7 | C8 | O11 | C12 | 176.5° | 180.0° |
| C8 | C7 | C6 | H26 | 179.0° | 179.9° |
| C7 | C8 | C9 | H27 | 179.4° | 180.0° |
| C9 | C8 | O11 | C12 | 3.0° | 0.1° |
| C8 | O11 | C12 | H28 | 180.0° | 60.0° |
| C8 | O11 | C12 | H29 | 60.0° | 60.0° |
| C8 | O11 | C12 | H30 | 60.0° | 180.0° |
| O11 | C8 | C9 | H27 | 1.1° | 0.1° |
| O11 | C12 | H28 | H29 | 120.0° | 120.0° |
| O11 | C12 | H28 | H30 | 120.0° | 120.0° |
| O11 | C12 | H29 | H30 | 120.0° | 120.1° |
| H41 | C21 | C22 | H42 | 0.7° | 0.0° |
| H42 | C22 | C23 | H43 | 0.1° | 0.1° |
| H44 | C24 | C25 | H47 | 59.6° | 180.0° |
| H44 | C24 | C25 | H45 | 60.4° | 60.0° |
| H44 | C24 | C25 | H46 | 179.6° | 60.0° |
| H44 | C24 | N15 | H34 | 108.1° | 145.0° |
| H28 | C12 | H29 | H30 | 120.0° | 120.0° |
| H31 | C14 | H32 | H33 | 120.0° | 120.0° |
| H35 | C16 | H36 | H37 | 120.0° | 119.9° |
| H47 | C25 | H45 | H46 | 120.0° | 120.0° |
