IQX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | F28 | sing | 1.35Å | 1.33Å | |
| C3 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N17 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.49Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.39Å | Aromatic |
| C7 | S11 | sing | 1.76Å | 1.61Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.51Å | |
| N9 | C10 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | S11 | sing | 1.71Å | 1.59Å | Aromatic |
| C10 | N13 | sing | 1.39Å | 1.42Å | |
| N13 | C14 | sing | 1.35Å | 1.38Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | O16 | doub | 1.21Å | 1.21Å | |
| N17 | S18 | sing | 1.66Å | 1.63Å | |
| S18 | O19 | doub | 1.42Å | 1.43Å | |
| S18 | O20 | doub | 1.42Å | 1.44Å | |
| S18 | C21 | sing | 1.76Å | 1.76Å | |
| C21 | C22 | doub | 1.34Å | 1.39Å | Aromatic |
| C21 | S23 | sing | 1.76Å | 1.60Å | Aromatic |
| C22 | N25 | sing | 1.32Å | 1.35Å | Aromatic |
| C22 | C26 | sing | 1.51Å | 1.50Å | |
| S23 | C24 | sing | 1.71Å | 1.61Å | Aromatic |
| C24 | N25 | doub | 1.29Å | 1.34Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 120.6° | 121.9° |
| N1 | C2 | C4 | 120.2° | 120.9° |
| N1 | C2 | F28 | 119.6° | 119.6° |
| N1 | C3 | C5 | 120.5° | 120.8° |
| N1 | C3 | H3 | 119.7° | 119.6° |
| C4 | C2 | F28 | 120.2° | 119.5° |
| C2 | C4 | C6 | 119.2° | 119.2° |
| C2 | C4 | N17 | 115.9° | 120.4° |
| C3 | C5 | C6 | 119.0° | 119.0° |
| C3 | C5 | C7 | 117.1° | 120.5° |
| C5 | C3 | H3 | 119.7° | 119.6° |
| C6 | C4 | N17 | 124.9° | 120.4° |
| C4 | C6 | C5 | 120.6° | 118.2° |
| C4 | C6 | H6 | 119.7° | 120.9° |
| C4 | N17 | S18 | 127.0° | 120.0° |
| C4 | N17 | HN17 | 104.0° | 120.0° |
| C6 | C5 | C7 | 123.9° | 120.5° |
| C5 | C6 | H6 | 119.7° | 120.9° |
| C5 | C7 | C8 | 127.4° | 126.1° |
| C5 | C7 | S11 | 125.2° | 126.0° |
| C8 | C7 | S11 | 107.4° | 107.9° |
| C7 | C8 | N9 | 112.7° | 114.3° |
| C7 | C8 | C12 | 125.0° | 122.9° |
| C7 | S11 | C10 | 97.6° | 90.4° |
| N9 | C8 | C12 | 122.2° | 122.9° |
| C8 | N9 | C10 | 112.7° | 117.1° |
| C8 | C12 | H12 | 109.5° | 109.5° |
| C8 | C12 | H12A | 109.5° | 109.5° |
| C8 | C12 | H12B | 109.5° | 109.5° |
| N9 | C10 | S11 | 109.5° | 110.3° |
| N9 | C10 | N13 | 123.0° | 124.8° |
| S11 | C10 | N13 | 127.5° | 124.9° |
| C10 | N13 | C14 | 126.2° | 120.1° |
| C10 | N13 | HN13 | 116.9° | 120.0° |
| N13 | C14 | C15 | 121.9° | 120.0° |
| N13 | C14 | O16 | 119.2° | 120.0° |
| C14 | N13 | HN13 | 116.9° | 120.0° |
| C15 | C14 | O16 | 118.9° | 120.0° |
| C14 | C15 | H15 | 109.5° | 109.4° |
| C14 | C15 | H15A | 109.4° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.4° |
| N17 | S18 | O19 | 110.0° | 106.4° |
| N17 | S18 | O20 | 109.3° | 106.4° |
| N17 | S18 | C21 | 107.1° | 107.2° |
| S18 | N17 | HN17 | 104.0° | 120.0° |
| O19 | S18 | O20 | 108.8° | 123.1° |
| O19 | S18 | C21 | 110.6° | 106.4° |
| O20 | S18 | C21 | 111.1° | 106.4° |
| S18 | C21 | C22 | 129.2° | 126.1° |
| S18 | C21 | S23 | 123.9° | 126.0° |
| C22 | C21 | S23 | 106.9° | 107.9° |
| C21 | C22 | N25 | 113.6° | 114.6° |
| C21 | C22 | C26 | 127.0° | 122.7° |
| C21 | S23 | C24 | 97.5° | 90.3° |
| N25 | C22 | C26 | 119.4° | 122.7° |
| C22 | N25 | C24 | 112.0° | 117.1° |
| C22 | C26 | H26 | 109.5° | 109.5° |
| C22 | C26 | H26A | 109.5° | 109.5° |
| C22 | C26 | H26B | 109.5° | 109.5° |
| S23 | C24 | N25 | 110.0° | 110.2° |
| S23 | C24 | C27 | 126.0° | 124.9° |
| N25 | C24 | C27 | 123.9° | 124.9° |
| C24 | C27 | H27 | 109.5° | 109.5° |
| C24 | C27 | H27A | 109.4° | 109.5° |
| C24 | C27 | H27B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.4° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.6° |
| H26 | C26 | H26A | 109.4° | 109.5° |
| H26 | C26 | H26B | 109.4° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.4° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.4° |
| H27A | C27 | H27B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C4 | F28 | 179.5° | 180.0° |
| C2 | N1 | C3 | C5 | 0.3° | 0.1° |
| N1 | C2 | C4 | C6 | 0.7° | 0.1° |
| N1 | C2 | C4 | N17 | 179.4° | 180.0° |
| C2 | N1 | C3 | H3 | 179.7° | 180.0° |
| C3 | N1 | C2 | C4 | 0.4° | 0.1° |
| C3 | N1 | C2 | F28 | 179.9° | 179.9° |
| N1 | C3 | C5 | H3 | 180.0° | 180.0° |
| N1 | C3 | C5 | C6 | 0.7° | 0.1° |
| N1 | C3 | C5 | C7 | 179.6° | 179.9° |
| C2 | C4 | C6 | N17 | 178.6° | 179.9° |
| C2 | C4 | C6 | C5 | 0.3° | 0.1° |
| C2 | C4 | N17 | S18 | 174.6° | 145.0° |
| C2 | C4 | C6 | H6 | 179.7° | 180.0° |
| C2 | C4 | N17 | HN17 | 65.4° | 35.1° |
| F28 | C2 | C4 | C6 | 179.8° | 180.0° |
| F28 | C2 | C4 | N17 | 1.1° | 0.0° |
| C3 | C5 | C6 | C4 | 0.4° | 0.1° |
| C3 | C5 | C6 | C7 | 178.8° | 180.0° |
| C3 | C5 | C7 | C8 | 51.9° | 47.5° |
| C3 | C5 | C7 | S11 | 126.9° | 132.2° |
| C3 | C5 | C6 | H6 | 179.6° | 180.0° |
| C4 | C6 | C5 | H6 | 180.0° | 180.0° |
| C4 | C6 | C5 | C7 | 179.2° | 179.9° |
| C6 | C4 | N17 | S18 | 4.1° | 35.0° |
| C6 | C4 | N17 | HN17 | 115.9° | 145.0° |
| N17 | C4 | C6 | C5 | 178.9° | 180.0° |
| C4 | N17 | S18 | HN17 | 120.0° | 179.9° |
| C4 | N17 | S18 | O19 | 149.7° | 178.6° |
| C4 | N17 | S18 | O20 | 30.3° | 48.5° |
| C4 | N17 | S18 | C21 | 90.1° | 65.0° |
| N17 | C4 | C6 | H6 | 1.1° | 0.0° |
| C6 | C5 | C7 | C8 | 129.3° | 132.5° |
| C6 | C5 | C7 | S11 | 52.0° | 47.8° |
| C6 | C5 | C3 | H3 | 179.3° | 180.0° |
| C5 | C7 | C8 | S11 | 178.9° | 179.8° |
| C5 | C7 | C8 | N9 | 179.0° | 180.0° |
| C5 | C7 | C8 | C12 | 1.3° | 0.1° |
| C5 | C7 | S11 | C10 | 178.9° | 180.0° |
| C7 | C5 | C3 | H3 | 0.4° | 0.0° |
| C7 | C5 | C6 | H6 | 0.8° | 0.0° |
| C7 | C8 | N9 | C12 | 179.7° | 180.0° |
| C7 | C8 | N9 | C10 | 0.3° | 0.0° |
| C8 | C7 | S11 | C10 | 0.1° | 0.3° |
| C7 | C8 | C12 | H12 | 179.6° | 84.7° |
| C7 | C8 | C12 | H12A | 59.6° | 155.3° |
| C7 | C8 | C12 | H12B | 60.4° | 35.2° |
| S11 | C7 | C8 | N9 | 0.1° | 0.2° |
| S11 | C7 | C8 | C12 | 179.7° | 179.8° |
| C7 | S11 | C10 | N9 | 0.3° | 0.3° |
| C7 | S11 | C10 | N13 | 179.8° | 179.9° |
| C8 | N9 | C10 | S11 | 0.3° | 0.2° |
| C8 | N9 | C10 | N13 | 179.9° | 179.9° |
| N9 | C8 | C12 | H12 | 0.0° | 95.3° |
| N9 | C8 | C12 | H12A | 120.0° | 24.7° |
| N9 | C8 | C12 | H12B | 120.0° | 144.7° |
| C12 | C8 | N9 | C10 | 179.9° | 180.0° |
| C8 | C12 | H12 | H12A | 120.0° | 120.0° |
| C8 | C12 | H12 | H12B | 120.0° | 120.0° |
| C8 | C12 | H12A | H12B | 120.0° | 120.1° |
| N9 | C10 | S11 | N13 | 179.6° | 179.8° |
| N9 | C10 | N13 | C14 | 98.9° | 0.1° |
| N9 | C10 | N13 | HN13 | 81.1° | 180.0° |
| S11 | C10 | N13 | C14 | 81.6° | 179.7° |
| S11 | C10 | N13 | HN13 | 98.4° | 0.2° |
| C10 | N13 | C14 | HN13 | 180.0° | 179.9° |
| C10 | N13 | C14 | C15 | 179.2° | 180.0° |
| C10 | N13 | C14 | O16 | 0.8° | 0.0° |
| N13 | C14 | C15 | O16 | 180.0° | 179.9° |
| N13 | C14 | C15 | H15 | 180.0° | 0.0° |
| N13 | C14 | C15 | H15A | 60.0° | 120.0° |
| N13 | C14 | C15 | H15B | 60.0° | 120.0° |
| C15 | C14 | N13 | HN13 | 0.8° | 0.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 119.9° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| O16 | C14 | N13 | HN13 | 179.2° | 179.9° |
| O16 | C14 | C15 | H15 | 0.0° | 179.9° |
| O16 | C14 | C15 | H15A | 120.0° | 60.1° |
| O16 | C14 | C15 | H15B | 120.0° | 60.0° |
| N17 | S18 | O19 | O20 | 119.7° | 123.0° |
| N17 | S18 | O19 | C21 | 118.0° | 114.1° |
| N17 | S18 | O20 | C21 | 117.9° | 114.1° |
| N17 | S18 | C21 | C22 | 146.5° | 90.0° |
| N17 | S18 | C21 | S23 | 33.0° | 90.3° |
| O19 | S18 | O20 | C21 | 122.0° | 122.9° |
| O19 | S18 | C21 | C22 | 93.6° | 23.6° |
| O19 | S18 | C21 | S23 | 86.8° | 156.1° |
| O19 | S18 | N17 | HN17 | 29.7° | 1.5° |
| O20 | S18 | C21 | C22 | 27.3° | 156.4° |
| O20 | S18 | C21 | S23 | 152.3° | 23.3° |
| O20 | S18 | N17 | HN17 | 89.7° | 131.4° |
| S18 | C21 | C22 | S23 | 179.6° | 179.8° |
| S18 | C21 | C22 | N25 | 179.8° | 180.0° |
| S18 | C21 | C22 | C26 | 0.2° | 0.0° |
| S18 | C21 | S23 | C24 | 179.9° | 180.0° |
| C21 | S18 | N17 | HN17 | 149.9° | 115.0° |
| C21 | C22 | N25 | C26 | 180.0° | 180.0° |
| C22 | C21 | S23 | C24 | 0.3° | 0.2° |
| C21 | C22 | N25 | C24 | 0.1° | 0.1° |
| C21 | C22 | C26 | H26 | 180.0° | 90.0° |
| C21 | C22 | C26 | H26A | 60.0° | 150.0° |
| C21 | C22 | C26 | H26B | 60.0° | 30.0° |
| S23 | C21 | C22 | N25 | 0.2° | 0.2° |
| S23 | C21 | C22 | C26 | 179.9° | 179.7° |
| C21 | S23 | C24 | N25 | 0.3° | 0.2° |
| C21 | S23 | C24 | C27 | 179.7° | 180.0° |
| C22 | N25 | C24 | S23 | 0.3° | 0.1° |
| C22 | N25 | C24 | C27 | 179.8° | 179.9° |
| N25 | C22 | C26 | H26 | 0.0° | 90.0° |
| N25 | C22 | C26 | H26A | 120.0° | 30.0° |
| N25 | C22 | C26 | H26B | 120.0° | 150.0° |
| C26 | C22 | N25 | C24 | 179.9° | 179.8° |
| C22 | C26 | H26 | H26A | 120.0° | 120.0° |
| C22 | C26 | H26 | H26B | 120.0° | 120.0° |
| C22 | C26 | H26A | H26B | 120.0° | 120.0° |
| S23 | C24 | N25 | C27 | 179.9° | 179.8° |
| S23 | C24 | C27 | H27 | 0.0° | 89.9° |
| S23 | C24 | C27 | H27A | 120.0° | 150.0° |
| S23 | C24 | C27 | H27B | 120.0° | 30.0° |
| N25 | C24 | C27 | H27 | 179.9° | 90.3° |
| N25 | C24 | C27 | H27A | 59.9° | 29.8° |
| N25 | C24 | C27 | H27B | 60.1° | 149.8° |
| C24 | C27 | H27 | H27A | 120.0° | 120.1° |
| C24 | C27 | H27 | H27B | 120.0° | 120.0° |
| C24 | C27 | H27A | H27B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H27 | C27 | H27A | H27B | 120.0° | 119.9° |
