1FI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | C7 | sing | 1.35Å | 1.33Å | |
| C17 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | C2 | sing | 1.48Å | 1.51Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | N10 | sing | 1.38Å | 1.35Å | |
| C3 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| C13 | C18 | sing | 1.51Å | 1.51Å | |
| C5 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | F21 | sing | 1.40Å | 1.33Å | |
| C18 | F19 | sing | 1.40Å | 1.33Å | |
| C18 | F20 | sing | 1.40Å | 1.34Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| N9 | H10 | sing | 0.97Å | 1.00Å | |
| N9 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C16 | C15 | H4 | 120.0° | 119.9° |
| C15 | C16 | H5 | 120.0° | 120.0° |
| C16 | C17 | C12 | 121.1° | 120.0° |
| C17 | C16 | H5 | 120.0° | 120.0° |
| C16 | C17 | H6 | 119.5° | 120.0° |
| C15 | C14 | C13 | 120.6° | 120.0° |
| C15 | C14 | H3 | 119.7° | 120.0° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| N9 | C7 | O8 | 123.2° | 120.0° |
| N9 | C7 | C2 | 116.0° | 120.0° |
| C7 | N9 | H10 | 120.0° | 120.0° |
| C7 | N9 | H11 | 120.0° | 120.0° |
| C17 | C12 | C13 | 118.3° | 120.0° |
| C17 | C12 | C11 | 121.2° | 120.0° |
| C12 | C17 | H6 | 119.5° | 120.0° |
| O8 | C7 | C2 | 120.8° | 120.0° |
| C7 | C2 | N1 | 114.4° | 120.2° |
| C7 | C2 | C3 | 124.1° | 120.2° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | C18 | 119.6° | 120.0° |
| C13 | C14 | H3 | 119.7° | 120.0° |
| N1 | C2 | C3 | 121.4° | 119.6° |
| C2 | N1 | C6 | 116.3° | 120.0° |
| C2 | C3 | N10 | 120.2° | 120.1° |
| C2 | C3 | N4 | 121.9° | 119.7° |
| N1 | C6 | C5 | 122.2° | 120.3° |
| N1 | C6 | H8 | 118.9° | 119.8° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C12 | C13 | C18 | 120.3° | 120.0° |
| C12 | C11 | N10 | 115.6° | 109.5° |
| C12 | C11 | H1 | 107.9° | 109.4° |
| C12 | C11 | H2 | 107.9° | 109.5° |
| C6 | C5 | N4 | 122.2° | 120.3° |
| C6 | C5 | H7 | 118.9° | 119.8° |
| C5 | C6 | H8 | 118.9° | 119.9° |
| N10 | C3 | N4 | 117.8° | 120.2° |
| C3 | N10 | C11 | 123.1° | 120.0° |
| C3 | N10 | H9 | 106.0° | 120.0° |
| C3 | N4 | C5 | 115.9° | 120.0° |
| N10 | C11 | H1 | 107.9° | 109.5° |
| N10 | C11 | H2 | 107.9° | 109.5° |
| C11 | N10 | H9 | 106.0° | 120.0° |
| C13 | C18 | F21 | 112.2° | 109.5° |
| C13 | C18 | F19 | 112.9° | 109.5° |
| C13 | C18 | F20 | 113.0° | 109.5° |
| N4 | C5 | H7 | 118.9° | 119.8° |
| F21 | C18 | F19 | 105.2° | 109.5° |
| F21 | C18 | F20 | 105.7° | 109.5° |
| F19 | C18 | F20 | 107.2° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.4° |
| H10 | N9 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H5 | 180.0° | 179.8° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.5° |
| C16 | C15 | C14 | C13 | 1.0° | 0.0° |
| C16 | C15 | C14 | H3 | 179.0° | 180.0° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 1.1° | 0.2° |
| C16 | C17 | C12 | H6 | 180.0° | 179.4° |
| C16 | C17 | C12 | C13 | 1.4° | 0.6° |
| C16 | C17 | C12 | C11 | 176.6° | 179.7° |
| C17 | C16 | C15 | H4 | 178.9° | 179.7° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | C18 | 179.5° | 180.0° |
| C14 | C15 | C16 | H5 | 178.9° | 180.0° |
| N9 | C7 | O8 | C2 | 179.2° | 180.0° |
| N9 | C7 | C2 | N1 | 14.3° | 5.5° |
| N9 | C7 | C2 | C3 | 163.6° | 174.5° |
| C7 | N9 | H10 | H11 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 1.5° | 0.3° |
| C17 | C12 | C13 | C11 | 178.0° | 179.7° |
| C17 | C12 | C11 | N10 | 1.9° | 100.3° |
| C17 | C12 | C13 | C18 | 178.3° | 179.7° |
| C17 | C12 | C11 | H1 | 119.0° | 19.7° |
| C17 | C12 | C11 | H2 | 122.8° | 139.7° |
| C12 | C17 | C16 | H5 | 179.9° | 179.6° |
| O8 | C7 | C2 | N1 | 166.4° | 174.5° |
| O8 | C7 | C2 | C3 | 15.7° | 5.5° |
| O8 | C7 | N9 | H10 | 0.0° | 0.0° |
| O8 | C7 | N9 | H11 | 180.0° | 180.0° |
| C7 | C2 | N1 | C3 | 178.0° | 180.0° |
| C7 | C2 | N1 | C6 | 177.0° | 180.0° |
| C7 | C2 | C3 | N10 | 3.9° | 0.1° |
| C7 | C2 | C3 | N4 | 176.8° | 180.0° |
| C2 | C7 | N9 | H10 | 179.2° | 180.0° |
| C2 | C7 | N9 | H11 | 0.8° | 0.0° |
| C14 | C13 | C12 | C18 | 179.8° | 179.9° |
| C14 | C13 | C12 | C11 | 176.5° | 180.0° |
| C14 | C13 | C18 | F21 | 2.2° | 0.1° |
| C14 | C13 | C18 | F19 | 116.4° | 119.9° |
| C14 | C13 | C18 | F20 | 121.7° | 120.0° |
| C13 | C14 | C15 | H4 | 179.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| N1 | C2 | C3 | N10 | 178.3° | 180.0° |
| N1 | C2 | C3 | N4 | 1.0° | 0.0° |
| C2 | N1 | C6 | H8 | 179.6° | 180.0° |
| C3 | C2 | N1 | C6 | 0.9° | 0.0° |
| C2 | C3 | N10 | N4 | 179.3° | 179.9° |
| C2 | C3 | N10 | C11 | 179.1° | 174.6° |
| C2 | C3 | N4 | C5 | 0.4° | 0.0° |
| C2 | C3 | N10 | H9 | 57.2° | 5.3° |
| N1 | C6 | C5 | H8 | 180.0° | 180.0° |
| N1 | C6 | C5 | N4 | 0.2° | 0.0° |
| N1 | C6 | C5 | H7 | 179.8° | 180.0° |
| C13 | C12 | C11 | N10 | 176.1° | 80.0° |
| C12 | C13 | C18 | F21 | 177.6° | 180.0° |
| C12 | C13 | C18 | F19 | 63.8° | 60.0° |
| C12 | C13 | C18 | F20 | 58.1° | 60.1° |
| C13 | C12 | C11 | H1 | 63.0° | 160.0° |
| C13 | C12 | C11 | H2 | 55.2° | 40.0° |
| C12 | C13 | C14 | H3 | 179.7° | 179.9° |
| C13 | C12 | C17 | H6 | 178.6° | 180.0° |
| C12 | C11 | N10 | C3 | 111.1° | 180.0° |
| C12 | C11 | N10 | H1 | 120.9° | 120.0° |
| C12 | C11 | N10 | H2 | 120.9° | 120.0° |
| C11 | C12 | C13 | C18 | 3.7° | 0.0° |
| C12 | C11 | H1 | H2 | 117.2° | 120.0° |
| C11 | C12 | C17 | H6 | 3.4° | 0.3° |
| C12 | C11 | N10 | H9 | 127.1° | 0.0° |
| C6 | C5 | N4 | C3 | 0.2° | 0.0° |
| C6 | C5 | N4 | H7 | 180.0° | 179.9° |
| C3 | N10 | C11 | H9 | 121.9° | 180.0° |
| N10 | C3 | N4 | C5 | 178.9° | 179.9° |
| C3 | N10 | C11 | H1 | 128.1° | 60.0° |
| C3 | N10 | C11 | H2 | 9.8° | 60.0° |
| N4 | C3 | N10 | C11 | 0.1° | 5.4° |
| C3 | N4 | C5 | H7 | 179.8° | 180.0° |
| N4 | C3 | N10 | H9 | 122.0° | 174.6° |
| N10 | C11 | H1 | H2 | 117.2° | 120.0° |
| C13 | C18 | F21 | F19 | 123.1° | 120.0° |
| C13 | C18 | F21 | F20 | 123.7° | 120.0° |
| C13 | C18 | F19 | F20 | 125.1° | 120.0° |
| C18 | C13 | C14 | H3 | 0.5° | 0.0° |
| N4 | C5 | C6 | H8 | 179.8° | 180.0° |
| F21 | C18 | F19 | F20 | 112.2° | 120.0° |
| H1 | C11 | N10 | H9 | 6.2° | 120.0° |
| H2 | C11 | N10 | H9 | 112.1° | 120.0° |
| H3 | C14 | C15 | H4 | 1.0° | 0.0° |
| H4 | C15 | C16 | H5 | 1.1° | 0.1° |
| H5 | C16 | C17 | H6 | 0.1° | 0.2° |
| H7 | C5 | C6 | H8 | 0.2° | 0.0° |
