4FI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N7 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O8 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | O9 | sing | 1.34Å | 1.23Å | |
| C10 | N7 | sing | 1.35Å | 1.33Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C13 | C10 | sing | 1.47Å | 1.53Å | |
| C10 | O12 | doub | 1.22Å | 1.23Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | C13 | doub | 1.38Å | 1.32Å | Aromatic |
| N14 | C13 | sing | 1.37Å | 1.32Å | Aromatic |
| N15 | N14 | sing | 1.28Å | 1.23Å | Aromatic |
| N14 | C24 | sing | 1.46Å | 1.48Å | |
| C16 | N15 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C16 | sing | 1.49Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.33Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | C30 | sing | 1.41Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.42Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.41Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | doub | 1.36Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C1 | C25 | 119.9° | 119.7° |
| C11 | C1 | H1 | 120.1° | 120.1° |
| C1 | C11 | C2 | 120.1° | 120.9° |
| C1 | C11 | H11 | 120.0° | 119.5° |
| C25 | C1 | H1 | 120.0° | 120.2° |
| C1 | C25 | C30 | 120.0° | 121.3° |
| C1 | C25 | C26 | 120.0° | 119.3° |
| C11 | C2 | C4 | 120.0° | 119.5° |
| C11 | C2 | C3 | 120.0° | 121.0° |
| C2 | C11 | H11 | 120.0° | 119.5° |
| C4 | C2 | C3 | 120.0° | 119.5° |
| C2 | C4 | C5 | 111.0° | 109.5° |
| C2 | C4 | H4 | 109.0° | 109.4° |
| C2 | C4 | H4A | 108.9° | 109.5° |
| C2 | C3 | C26 | 120.0° | 119.6° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C26 | C3 | H3 | 120.0° | 120.2° |
| C3 | C26 | C25 | 120.0° | 119.3° |
| C3 | C26 | C27 | 120.0° | 121.3° |
| C5 | C4 | H4 | 109.0° | 109.5° |
| C5 | C4 | H4A | 109.0° | 109.5° |
| C4 | C5 | N7 | 109.5° | 109.5° |
| C4 | C5 | C6 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| H4 | C4 | H4A | 110.0° | 109.5° |
| N7 | C5 | C6 | 109.5° | 109.5° |
| N7 | C5 | H5 | 109.4° | 109.4° |
| C5 | N7 | C10 | 122.0° | 120.0° |
| C5 | N7 | HN7 | 119.0° | 120.0° |
| C6 | C5 | H5 | 109.4° | 109.5° |
| C5 | C6 | O8 | 120.4° | 120.0° |
| C5 | C6 | O9 | 120.4° | 120.0° |
| O8 | C6 | O9 | 119.2° | 120.0° |
| C6 | O9 | HO9 | 109.5° | 117.0° |
| C10 | N7 | HN7 | 119.0° | 120.0° |
| N7 | C10 | C13 | 115.0° | 120.0° |
| N7 | C10 | O12 | 124.0° | 120.1° |
| C13 | C10 | O12 | 121.0° | 120.0° |
| C10 | C13 | C17 | 125.8° | 126.8° |
| C10 | C13 | N14 | 125.8° | 126.8° |
| C17 | C13 | N14 | 108.5° | 106.5° |
| C13 | C17 | C16 | 104.9° | 105.3° |
| C13 | C17 | H17 | 127.6° | 127.4° |
| C13 | N14 | N15 | 109.9° | 109.9° |
| C13 | N14 | C24 | 125.0° | 125.1° |
| N15 | N14 | C24 | 125.1° | 125.1° |
| N14 | N15 | C16 | 108.4° | 110.8° |
| N14 | C24 | H24 | 109.5° | 109.5° |
| N14 | C24 | H24A | 109.5° | 109.5° |
| N14 | C24 | H24B | 109.4° | 109.5° |
| N15 | C16 | C18 | 125.8° | 126.2° |
| N15 | C16 | C17 | 108.4° | 107.6° |
| C18 | C16 | C17 | 125.9° | 126.2° |
| C16 | C18 | C23 | 120.0° | 120.1° |
| C16 | C18 | C19 | 120.0° | 120.1° |
| C16 | C17 | H17 | 127.5° | 127.3° |
| C23 | C18 | C19 | 120.0° | 119.8° |
| C18 | C23 | C22 | 120.0° | 119.8° |
| C18 | C23 | H23 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C18 | C19 | H19 | 120.0° | 120.1° |
| C20 | C19 | H19 | 120.0° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.0° | 119.9° |
| C20 | C21 | C22 | 120.0° | 120.2° |
| C20 | C21 | H21 | 120.0° | 119.9° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| C21 | C22 | C23 | 120.0° | 120.1° |
| C21 | C22 | H22 | 120.0° | 119.9° |
| C23 | C22 | H22 | 120.0° | 119.9° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| H24 | C24 | H24A | 109.4° | 109.4° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| C30 | C25 | C26 | 120.0° | 119.4° |
| C25 | C30 | C29 | 120.0° | 119.6° |
| C25 | C30 | H30 | 120.0° | 120.2° |
| C25 | C26 | C27 | 120.0° | 119.3° |
| C26 | C27 | C28 | 120.0° | 119.6° |
| C26 | C27 | H27 | 120.0° | 120.2° |
| C28 | C27 | H27 | 120.0° | 120.2° |
| C27 | C28 | C29 | 120.0° | 121.0° |
| C27 | C28 | H28 | 120.0° | 119.5° |
| C29 | C28 | H28 | 120.0° | 119.5° |
| C28 | C29 | C30 | 120.0° | 121.0° |
| C28 | C29 | H29 | 120.0° | 119.4° |
| C30 | C29 | H29 | 120.0° | 119.5° |
| C29 | C30 | H30 | 120.0° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C1 | C25 | H1 | 180.0° | 179.7° |
| C1 | C11 | C2 | H11 | 180.0° | 180.0° |
| C1 | C11 | C2 | C4 | 180.0° | 179.7° |
| C1 | C11 | C2 | C3 | 0.0° | 0.5° |
| C11 | C1 | C25 | C30 | 180.0° | 179.7° |
| C11 | C1 | C25 | C26 | 0.0° | 0.3° |
| C25 | C1 | C11 | C2 | 0.0° | 0.0° |
| C1 | C25 | C26 | C3 | 0.0° | 0.0° |
| C25 | C1 | C11 | H11 | 180.0° | 179.9° |
| C1 | C25 | C30 | C26 | 180.0° | 180.0° |
| C1 | C25 | C26 | C27 | 180.0° | 179.5° |
| C1 | C25 | C30 | C29 | 180.0° | 180.0° |
| C1 | C25 | C30 | H30 | 0.0° | 0.0° |
| H1 | C1 | C11 | C2 | 180.0° | 179.7° |
| H1 | C1 | C11 | H11 | 0.0° | 0.3° |
| H1 | C1 | C25 | C30 | 0.0° | 0.0° |
| H1 | C1 | C25 | C26 | 180.0° | 180.0° |
| C11 | C2 | C4 | C3 | 180.0° | 179.2° |
| C11 | C2 | C3 | C26 | 0.1° | 0.8° |
| C11 | C2 | C3 | H3 | 180.0° | 179.2° |
| C11 | C2 | C4 | C5 | 71.1° | 89.2° |
| C11 | C2 | C4 | H4 | 48.9° | 30.8° |
| C11 | C2 | C4 | H4A | 168.9° | 150.8° |
| C4 | C2 | C3 | C26 | 180.0° | 180.0° |
| C4 | C2 | C3 | H3 | 0.0° | 0.0° |
| C2 | C4 | C5 | H4 | 120.0° | 120.0° |
| C2 | C4 | C5 | H4A | 120.0° | 120.0° |
| C2 | C4 | H4 | H4A | 119.4° | 120.0° |
| C2 | C4 | C5 | N7 | 62.1° | 65.0° |
| C2 | C4 | C5 | C6 | 177.8° | 175.0° |
| C2 | C4 | C5 | H5 | 57.9° | 55.0° |
| C4 | C2 | C11 | H11 | 0.0° | 0.3° |
| C2 | C3 | C26 | H3 | 180.0° | 180.0° |
| C3 | C2 | C4 | C5 | 108.9° | 90.0° |
| C3 | C2 | C4 | H4 | 131.1° | 150.0° |
| C3 | C2 | C4 | H4A | 11.1° | 30.0° |
| C3 | C2 | C11 | H11 | 180.0° | 179.5° |
| C2 | C3 | C26 | C25 | 0.1° | 0.5° |
| C2 | C3 | C26 | C27 | 180.0° | 180.0° |
| C3 | C26 | C25 | C30 | 179.9° | 180.0° |
| C3 | C26 | C25 | C27 | 179.9° | 179.5° |
| C3 | C26 | C27 | C28 | 179.9° | 180.0° |
| C3 | C26 | C27 | H27 | 0.1° | 0.1° |
| H3 | C3 | C26 | C25 | 180.0° | 179.5° |
| H3 | C3 | C26 | C27 | 0.0° | 0.0° |
| C5 | C4 | H4 | H4A | 119.4° | 120.0° |
| C4 | C5 | N7 | C6 | 120.1° | 120.0° |
| C4 | C5 | N7 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | O8 | 111.8° | 120.0° |
| C4 | C5 | C6 | O9 | 68.3° | 60.0° |
| C4 | C5 | N7 | C10 | 116.5° | 155.0° |
| C4 | C5 | N7 | HN7 | 63.5° | 25.0° |
| H4 | C4 | C5 | N7 | 58.0° | 55.0° |
| H4 | C4 | C5 | C6 | 62.2° | 65.0° |
| H4 | C4 | C5 | H5 | 177.9° | 175.0° |
| H4A | C4 | C5 | N7 | 178.0° | 175.0° |
| H4A | C4 | C5 | C6 | 57.9° | 55.0° |
| H4A | C4 | C5 | H5 | 62.1° | 65.0° |
| N7 | C5 | C6 | H5 | 119.9° | 120.0° |
| N7 | C5 | C6 | O8 | 8.3° | 0.0° |
| N7 | C5 | C6 | O9 | 171.6° | 180.0° |
| C5 | N7 | C10 | HN7 | 180.0° | 180.0° |
| C5 | N7 | C10 | C13 | 180.0° | 174.6° |
| C5 | N7 | C10 | O12 | 0.0° | 5.4° |
| C5 | C6 | O8 | O9 | 179.9° | 180.0° |
| C6 | C5 | N7 | C10 | 123.4° | 85.0° |
| C6 | C5 | N7 | HN7 | 56.5° | 95.0° |
| C5 | C6 | O9 | HO9 | 179.9° | 180.0° |
| H5 | C5 | C6 | O8 | 128.2° | 119.9° |
| H5 | C5 | C6 | O9 | 51.7° | 60.0° |
| H5 | C5 | N7 | C10 | 3.5° | 34.9° |
| H5 | C5 | N7 | HN7 | 176.5° | 145.0° |
| O8 | C6 | O9 | HO9 | 0.0° | 0.0° |
| N7 | C10 | C13 | O12 | 180.0° | 180.0° |
| N7 | C10 | C13 | C17 | 40.2° | 4.5° |
| N7 | C10 | C13 | N14 | 139.9° | 175.2° |
| HN7 | N7 | C10 | C13 | 0.0° | 5.4° |
| HN7 | N7 | C10 | O12 | 180.0° | 174.6° |
| C10 | C13 | C17 | N14 | 179.9° | 179.7° |
| C10 | C13 | N14 | N15 | 180.0° | 180.0° |
| C10 | C13 | N14 | C24 | 0.1° | 0.0° |
| C10 | C13 | C17 | C16 | 180.0° | 179.9° |
| C10 | C13 | C17 | H17 | 0.0° | 0.3° |
| O12 | C10 | C13 | C17 | 139.8° | 175.5° |
| O12 | C10 | C13 | N14 | 40.1° | 4.9° |
| C17 | C13 | N14 | N15 | 0.1° | 0.2° |
| C17 | C13 | N14 | C24 | 180.0° | 179.7° |
| C13 | C17 | C16 | N15 | 0.0° | 0.4° |
| C13 | C17 | C16 | C18 | 180.0° | 179.8° |
| C13 | C17 | C16 | H17 | 180.0° | 179.6° |
| C13 | N14 | N15 | C24 | 179.9° | 180.0° |
| C13 | N14 | N15 | C16 | 0.0° | 0.0° |
| N14 | C13 | C17 | C16 | 0.1° | 0.4° |
| N14 | C13 | C17 | H17 | 179.9° | 180.0° |
| C13 | N14 | C24 | H24 | 179.9° | 84.1° |
| C13 | N14 | C24 | H24A | 60.1° | 155.9° |
| C13 | N14 | C24 | H24B | 59.9° | 35.9° |
| N14 | N15 | C16 | C18 | 180.0° | 180.0° |
| N14 | N15 | C16 | C17 | 0.0° | 0.3° |
| N15 | N14 | C24 | H24 | 0.0° | 95.9° |
| N15 | N14 | C24 | H24A | 120.0° | 24.1° |
| N15 | N14 | C24 | H24B | 120.0° | 144.1° |
| C24 | N14 | N15 | C16 | 180.0° | 180.0° |
| N14 | C24 | H24 | H24A | 120.0° | 120.0° |
| N14 | C24 | H24 | H24B | 120.0° | 120.0° |
| N14 | C24 | H24A | H24B | 120.0° | 120.0° |
| N15 | C16 | C18 | C17 | 179.9° | 179.7° |
| N15 | C16 | C17 | H17 | 179.9° | 180.0° |
| N15 | C16 | C18 | C23 | 20.1° | 179.8° |
| N15 | C16 | C18 | C19 | 160.0° | 0.1° |
| C18 | C16 | C17 | H17 | 0.0° | 0.2° |
| C16 | C18 | C23 | C19 | 180.0° | 179.7° |
| C16 | C18 | C19 | C20 | 180.0° | 180.0° |
| C16 | C18 | C19 | H19 | 0.0° | 0.0° |
| C16 | C18 | C23 | C22 | 180.0° | 179.8° |
| C16 | C18 | C23 | H23 | 0.0° | 0.2° |
| C17 | C16 | C18 | C23 | 160.0° | 0.1° |
| C17 | C16 | C18 | C19 | 20.0° | 179.7° |
| C23 | C18 | C19 | C20 | 0.0° | 0.3° |
| C23 | C18 | C19 | H19 | 180.0° | 179.8° |
| C18 | C23 | C22 | C21 | 0.0° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.6° |
| C18 | C23 | C22 | H22 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.5° |
| C19 | C18 | C23 | H23 | 180.0° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.3° |
| C20 | C21 | C22 | H22 | 180.0° | 179.9° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C21 | C22 | C23 | H23 | 180.0° | 179.9° |
| H21 | C21 | C22 | C23 | 179.9° | 179.8° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| C30 | C25 | C26 | C27 | 0.0° | 0.5° |
| C25 | C30 | C29 | C28 | 0.0° | 0.5° |
| C25 | C30 | C29 | H30 | 180.0° | 180.0° |
| C25 | C30 | C29 | H29 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.5° |
| C25 | C26 | C27 | H27 | 180.0° | 179.4° |
| C26 | C25 | C30 | C29 | 0.0° | 0.0° |
| C26 | C25 | C30 | H30 | 180.0° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.0° | 0.5° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| H27 | C27 | C28 | C29 | 180.0° | 179.9° |
| H27 | C27 | C28 | H28 | 0.0° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.5° |
| C28 | C29 | C30 | H30 | 180.0° | 179.5° |
| H28 | C28 | C29 | C30 | 180.0° | 179.5° |
| H28 | C28 | C29 | H29 | 0.0° | 0.1° |
| H29 | C29 | C30 | H30 | 0.0° | 0.0° |
