IPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N14 | sing | 1.47Å | 1.47Å | |
| C1 | C15 | sing | 1.54Å | 1.55Å | |
| C1 | C18 | sing | 1.54Å | 1.55Å | |
| C2 | C3 | doub | 1.41Å | 1.37Å | Aromatic |
| C2 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C10 | sing | 1.42Å | 1.36Å | Aromatic |
| C3 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | N8 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | F11 | sing | 1.35Å | 1.32Å | |
| N8 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | O13 | doub | 1.22Å | 1.20Å | |
| C12 | N14 | sing | 1.35Å | 1.38Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C26 | O27 | doub | 1.21Å | 1.21Å | |
| C26 | O28 | sing | 1.34Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C1 | C15 | 116.4° | 110.8° |
| N14 | C1 | C18 | 107.9° | 110.9° |
| C1 | N14 | C12 | 126.4° | 120.0° |
| N14 | C1 | H1 | 105.1° | 110.7° |
| C1 | N14 | HN14 | 116.8° | 120.0° |
| C15 | C1 | C18 | 106.9° | 102.4° |
| C1 | C15 | C16 | 102.3° | 105.2° |
| C15 | C1 | H1 | 106.1° | 110.8° |
| C1 | C15 | H15 | 112.0° | 110.3° |
| C1 | C15 | H15A | 112.0° | 110.3° |
| C1 | C18 | C17 | 101.9° | 105.2° |
| C1 | C18 | C23 | 108.7° | 110.3° |
| C18 | C1 | H1 | 114.8° | 111.0° |
| C1 | C18 | H18 | 117.5° | 110.3° |
| C3 | C2 | C4 | 122.2° | 119.7° |
| C3 | C2 | C10 | 106.3° | 107.0° |
| C2 | C3 | C5 | 121.0° | 119.5° |
| C2 | C3 | N8 | 108.9° | 107.4° |
| C4 | C2 | C10 | 131.5° | 133.3° |
| C2 | C4 | C6 | 117.6° | 119.8° |
| C2 | C4 | H4 | 121.2° | 120.1° |
| C2 | C10 | C9 | 108.7° | 107.7° |
| C2 | C10 | H10 | 125.7° | 126.2° |
| C5 | C3 | N8 | 130.1° | 133.1° |
| C3 | C5 | C7 | 118.0° | 119.8° |
| C3 | C5 | H5 | 121.0° | 120.1° |
| C3 | N8 | C9 | 108.7° | 108.8° |
| C3 | N8 | HN8 | 125.7° | 125.6° |
| C4 | C6 | C7 | 120.7° | 120.5° |
| C4 | C6 | F11 | 119.5° | 119.7° |
| C6 | C4 | H4 | 121.2° | 120.1° |
| C5 | C7 | C6 | 120.5° | 120.7° |
| C7 | C5 | H5 | 121.0° | 120.1° |
| C5 | C7 | H7 | 119.8° | 119.7° |
| C7 | C6 | F11 | 119.8° | 119.8° |
| C6 | C7 | H7 | 119.7° | 119.6° |
| N8 | C9 | C10 | 107.4° | 109.1° |
| N8 | C9 | C12 | 126.2° | 125.4° |
| C9 | N8 | HN8 | 125.7° | 125.6° |
| C10 | C9 | C12 | 126.4° | 125.4° |
| C9 | C10 | H10 | 125.6° | 126.1° |
| C9 | C12 | O13 | 120.3° | 120.0° |
| C9 | C12 | N14 | 117.8° | 120.0° |
| O13 | C12 | N14 | 121.9° | 119.9° |
| C12 | N14 | HN14 | 116.8° | 120.0° |
| C15 | C16 | C17 | 112.3° | 109.7° |
| C15 | C16 | C19 | 127.4° | 130.4° |
| C16 | C15 | H15 | 112.0° | 110.4° |
| C16 | C15 | H15A | 111.9° | 110.3° |
| C17 | C16 | C19 | 120.3° | 119.9° |
| C16 | C17 | C18 | 111.8° | 109.8° |
| C16 | C17 | C22 | 120.9° | 119.9° |
| C16 | C19 | C20 | 119.3° | 120.2° |
| C16 | C19 | H19 | 120.4° | 119.9° |
| C18 | C17 | C22 | 127.3° | 130.3° |
| C17 | C18 | C23 | 116.7° | 110.3° |
| C17 | C18 | H18 | 109.6° | 110.3° |
| C17 | C22 | C21 | 119.3° | 120.2° |
| C17 | C22 | H22 | 120.3° | 119.9° |
| C18 | C23 | C24 | 113.8° | 109.5° |
| C23 | C18 | H18 | 103.1° | 110.3° |
| C18 | C23 | H23 | 108.0° | 109.5° |
| C18 | C23 | H23A | 108.1° | 109.5° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C20 | C19 | H19 | 120.3° | 119.8° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C22 | 119.7° | 119.9° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | H21 | 120.2° | 120.1° |
| C22 | C21 | H21 | 120.1° | 120.0° |
| C21 | C22 | H22 | 120.4° | 119.9° |
| C23 | C24 | C25 | 110.6° | 109.5° |
| C24 | C23 | H23 | 108.1° | 109.5° |
| C24 | C23 | H23A | 108.0° | 109.4° |
| C23 | C24 | H24 | 109.1° | 109.5° |
| C23 | C24 | H24A | 109.1° | 109.4° |
| C24 | C25 | C26 | 110.7° | 109.5° |
| C25 | C24 | H24 | 109.1° | 109.5° |
| C25 | C24 | H24A | 109.1° | 109.5° |
| C24 | C25 | H25 | 109.1° | 109.4° |
| C24 | C25 | H25A | 109.1° | 109.5° |
| C25 | C26 | O27 | 118.6° | 120.0° |
| C25 | C26 | O28 | 120.8° | 120.0° |
| C26 | C25 | H25 | 109.0° | 109.4° |
| C26 | C25 | H25A | 109.0° | 109.5° |
| O27 | C26 | O28 | 120.5° | 120.0° |
| C26 | O28 | H28 | 109.5° | 117.0° |
| H15 | C15 | H15A | 106.8° | 110.3° |
| H23 | C23 | H23A | 110.8° | 109.4° |
| H24 | C24 | H24A | 109.9° | 109.5° |
| H25 | C25 | H25A | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C1 | C15 | C18 | 120.6° | 118.3° |
| N14 | C1 | C15 | H1 | 116.4° | 123.3° |
| N14 | C1 | C18 | H1 | 116.8° | 123.5° |
| C1 | N14 | C12 | C9 | 178.1° | 180.0° |
| C1 | N14 | C12 | O13 | 0.2° | 0.1° |
| C1 | N14 | C12 | HN14 | 180.0° | 180.0° |
| N14 | C1 | C15 | C16 | 141.6° | 91.9° |
| N14 | C1 | C18 | C17 | 146.9° | 91.9° |
| N14 | C1 | C18 | C23 | 89.4° | 149.2° |
| N14 | C1 | C15 | H15 | 21.5° | 27.1° |
| N14 | C1 | C15 | H15A | 98.4° | 149.2° |
| N14 | C1 | C18 | H18 | 27.1° | 27.1° |
| C15 | C1 | C18 | H1 | 117.3° | 118.3° |
| C15 | C1 | N14 | C12 | 45.7° | 86.4° |
| C1 | C15 | C16 | H15 | 120.0° | 119.0° |
| C1 | C15 | C16 | H15A | 120.0° | 118.9° |
| C1 | C15 | C16 | C17 | 13.2° | 17.2° |
| C1 | C15 | C16 | C19 | 167.4° | 162.8° |
| C15 | C1 | C18 | C17 | 21.0° | 26.4° |
| C15 | C1 | C18 | C23 | 144.8° | 92.6° |
| C15 | C1 | N14 | HN14 | 134.3° | 93.6° |
| C1 | C15 | H15 | H15A | 122.9° | 122.1° |
| C15 | C1 | C18 | H18 | 98.8° | 145.3° |
| C18 | C1 | N14 | C12 | 74.4° | 160.6° |
| C18 | C1 | C15 | C16 | 21.0° | 26.3° |
| C1 | C18 | C17 | C16 | 13.4° | 17.2° |
| C1 | C18 | C17 | C23 | 118.2° | 119.0° |
| C1 | C18 | C17 | H18 | 125.2° | 118.9° |
| C1 | C18 | C17 | C22 | 167.3° | 162.8° |
| C1 | C18 | C23 | H18 | 125.4° | 122.1° |
| C1 | C18 | C23 | C24 | 115.0° | 175.0° |
| C18 | C1 | N14 | HN14 | 105.6° | 19.4° |
| C18 | C1 | C15 | H15 | 99.1° | 145.3° |
| C18 | C1 | C15 | H15A | 141.0° | 92.6° |
| C1 | C18 | C23 | H23 | 125.0° | 65.0° |
| C1 | C18 | C23 | H23A | 5.0° | 55.0° |
| C3 | C2 | C4 | C10 | 179.4° | 179.7° |
| C2 | C3 | C5 | N8 | 179.9° | 179.9° |
| C3 | C2 | C4 | C6 | 0.3° | 0.0° |
| C2 | C3 | C5 | C7 | 0.4° | 0.0° |
| C2 | C3 | N8 | C9 | 0.3° | 0.1° |
| C3 | C2 | C10 | C9 | 0.9° | 0.4° |
| C3 | C2 | C4 | H4 | 179.7° | 180.0° |
| C2 | C3 | C5 | H5 | 179.6° | 179.9° |
| C2 | C3 | N8 | HN8 | 179.7° | 180.0° |
| C3 | C2 | C10 | H10 | 179.1° | 180.0° |
| C4 | C2 | C3 | C5 | 0.0° | 0.1° |
| C4 | C2 | C3 | N8 | 179.9° | 180.0° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | C7 | 0.1° | 0.0° |
| C2 | C4 | C6 | F11 | 180.0° | 180.0° |
| C4 | C2 | C10 | C9 | 179.7° | 179.9° |
| C4 | C2 | C10 | H10 | 0.4° | 0.3° |
| C10 | C2 | C3 | C5 | 179.5° | 179.8° |
| C10 | C2 | C3 | N8 | 0.4° | 0.3° |
| C10 | C2 | C4 | C6 | 179.6° | 179.7° |
| C2 | C10 | C9 | N8 | 1.1° | 0.4° |
| C2 | C10 | C9 | H10 | 180.0° | 179.6° |
| C2 | C10 | C9 | C12 | 177.7° | 179.9° |
| C10 | C2 | C4 | H4 | 0.4° | 0.3° |
| C3 | C5 | C7 | H5 | 180.0° | 180.0° |
| C3 | C5 | C7 | C6 | 0.6° | 0.0° |
| C5 | C3 | N8 | C9 | 179.8° | 179.9° |
| C3 | C5 | C7 | H7 | 179.4° | 179.9° |
| C5 | C3 | N8 | HN8 | 0.2° | 0.1° |
| N8 | C3 | C5 | C7 | 179.7° | 179.9° |
| C3 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C3 | N8 | C9 | C10 | 0.9° | 0.2° |
| C3 | N8 | C9 | C12 | 177.4° | 179.9° |
| N8 | C3 | C5 | H5 | 0.3° | 0.0° |
| C4 | C6 | C7 | C5 | 0.4° | 0.1° |
| C4 | C6 | C7 | F11 | 179.9° | 179.9° |
| C4 | C6 | C7 | H7 | 179.6° | 180.0° |
| C5 | C7 | C6 | H7 | 180.0° | 179.9° |
| C5 | C7 | C6 | F11 | 179.5° | 180.0° |
| C7 | C6 | C4 | H4 | 179.9° | 180.0° |
| C6 | C7 | C5 | H5 | 179.4° | 180.0° |
| F11 | C6 | C4 | H4 | 0.1° | 0.0° |
| F11 | C6 | C7 | H7 | 0.5° | 0.1° |
| N8 | C9 | C10 | C12 | 176.6° | 179.7° |
| N8 | C9 | C12 | O13 | 148.3° | 180.0° |
| N8 | C9 | C12 | N14 | 33.8° | 0.0° |
| N8 | C9 | C10 | H10 | 178.9° | 180.0° |
| C10 | C9 | C12 | O13 | 35.7° | 0.3° |
| C10 | C9 | C12 | N14 | 142.2° | 179.7° |
| C10 | C9 | N8 | HN8 | 179.1° | 179.7° |
| C9 | C12 | O13 | N14 | 177.8° | 179.9° |
| C12 | C9 | N8 | HN8 | 2.5° | 0.0° |
| C12 | C9 | C10 | H10 | 2.3° | 0.3° |
| C9 | C12 | N14 | HN14 | 1.9° | 0.0° |
| O13 | C12 | N14 | HN14 | 179.8° | 179.9° |
| C12 | N14 | C1 | H1 | 162.7° | 37.0° |
| C15 | C16 | C17 | C19 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | C22 | 179.5° | 180.0° |
| C15 | C16 | C19 | C20 | 180.0° | 180.0° |
| C16 | C15 | C1 | H1 | 102.0° | 144.7° |
| C16 | C15 | H15 | H15A | 122.9° | 122.1° |
| C15 | C16 | C19 | H19 | 0.0° | 0.0° |
| C16 | C17 | C18 | C22 | 179.3° | 180.0° |
| C16 | C17 | C18 | C23 | 131.6° | 101.7° |
| C17 | C16 | C19 | C20 | 0.6° | 0.0° |
| C16 | C17 | C22 | C21 | 0.5° | 0.0° |
| C17 | C16 | C15 | H15 | 106.9° | 136.1° |
| C17 | C16 | C15 | H15A | 133.2° | 101.7° |
| C16 | C17 | C18 | H18 | 111.8° | 136.1° |
| C17 | C16 | C19 | H19 | 179.4° | 180.0° |
| C16 | C17 | C22 | H22 | 179.5° | 180.0° |
| C19 | C16 | C17 | C18 | 179.3° | 180.0° |
| C19 | C16 | C17 | C22 | 0.0° | 0.0° |
| C16 | C19 | C20 | H19 | 180.0° | 179.9° |
| C16 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | C16 | C15 | H15 | 72.6° | 43.9° |
| C19 | C16 | C15 | H15A | 47.4° | 78.3° |
| C16 | C19 | C20 | H20 | 179.3° | 180.0° |
| C17 | C18 | C23 | H18 | 120.2° | 122.2° |
| C18 | C17 | C22 | C21 | 179.7° | 179.9° |
| C17 | C18 | C23 | C24 | 130.6° | 69.2° |
| C17 | C18 | C1 | H1 | 96.4° | 144.7° |
| C18 | C17 | C22 | H22 | 0.3° | 0.0° |
| C17 | C18 | C23 | H23 | 10.5° | 50.8° |
| C17 | C18 | C23 | H23A | 109.5° | 170.7° |
| C22 | C17 | C18 | C23 | 49.1° | 78.2° |
| C17 | C22 | C21 | C20 | 0.4° | 0.0° |
| C17 | C22 | C21 | H22 | 180.0° | 179.9° |
| C22 | C17 | C18 | H18 | 67.5° | 44.0° |
| C17 | C22 | C21 | H21 | 179.6° | 180.0° |
| C18 | C23 | C24 | H23 | 120.0° | 120.0° |
| C18 | C23 | C24 | H23A | 120.0° | 120.0° |
| C18 | C23 | C24 | C25 | 154.4° | 180.0° |
| C23 | C18 | C1 | H1 | 27.4° | 25.7° |
| C18 | C23 | H23 | H23A | 118.3° | 120.0° |
| C18 | C23 | C24 | H24 | 85.6° | 60.0° |
| C18 | C23 | C24 | H24A | 34.4° | 60.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H21 | 179.8° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C21 | C20 | C19 | H19 | 179.3° | 180.0° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| C22 | C21 | C20 | H20 | 179.8° | 179.9° |
| C23 | C24 | C25 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H24A | 120.0° | 120.0° |
| C23 | C24 | C25 | C26 | 89.8° | 180.0° |
| C24 | C23 | C18 | H18 | 10.4° | 52.9° |
| C24 | C23 | H23 | H23A | 118.2° | 119.9° |
| C23 | C24 | H24 | H24A | 119.5° | 119.9° |
| C23 | C24 | C25 | H25 | 30.2° | 60.0° |
| C23 | C24 | C25 | H25A | 150.2° | 60.0° |
| C24 | C25 | C26 | H25 | 120.0° | 120.0° |
| C24 | C25 | C26 | H25A | 120.0° | 120.1° |
| C24 | C25 | C26 | O27 | 70.2° | 0.0° |
| C24 | C25 | C26 | O28 | 109.9° | 180.0° |
| C25 | C24 | C23 | H23 | 34.4° | 60.0° |
| C25 | C24 | C23 | H23A | 85.6° | 60.0° |
| C25 | C24 | H24 | H24A | 119.6° | 120.0° |
| C24 | C25 | H25 | H25A | 119.5° | 120.0° |
| C25 | C26 | O27 | O28 | 179.9° | 180.0° |
| C26 | C25 | C24 | H24 | 150.3° | 60.0° |
| C26 | C25 | C24 | H24A | 30.2° | 60.0° |
| C26 | C25 | H25 | H25A | 119.4° | 120.0° |
| C25 | C26 | O28 | H28 | 179.9° | 180.0° |
| O27 | C26 | C25 | H25 | 169.8° | 120.0° |
| O27 | C26 | C25 | H25A | 49.8° | 120.0° |
| O27 | C26 | O28 | H28 | 0.0° | 0.0° |
| O28 | C26 | C25 | H25 | 10.1° | 60.1° |
| O28 | C26 | C25 | H25A | 130.1° | 59.9° |
| H1 | C1 | N14 | HN14 | 17.3° | 143.0° |
| H1 | C1 | C15 | H15 | 138.0° | 96.3° |
| H1 | C1 | C15 | H15A | 18.0° | 25.9° |
| H1 | C1 | C18 | H18 | 143.8° | 96.4° |
| H5 | C5 | C7 | H7 | 0.6° | 0.1° |
| H18 | C18 | C23 | H23 | 109.6° | 172.9° |
| H18 | C18 | C23 | H23A | 130.4° | 67.1° |
| H19 | C19 | C20 | H20 | 0.7° | 0.1° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| H21 | C21 | C22 | H22 | 0.4° | 0.1° |
| H23 | C23 | C24 | H24 | 154.4° | 180.0° |
| H23 | C23 | C24 | H24A | 85.6° | 60.1° |
| H23A | C23 | C24 | H24 | 34.4° | 60.0° |
| H23A | C23 | C24 | H24A | 154.4° | 180.0° |
| H24 | C24 | C25 | H25 | 89.7° | 180.0° |
| H24 | C24 | C25 | H25A | 30.3° | 60.0° |
| H24A | C24 | C25 | H25 | 150.2° | 60.0° |
| H24A | C24 | C25 | H25A | 89.8° | 180.0° |
