3FI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.48Å | 1.51Å | |
| C5 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C38 | sing | 1.48Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C38 | O40 | sing | 1.35Å | 1.20Å | |
| O40 | HO40 | sing | 0.97Å | 0.95Å | |
| O39 | C38 | doub | 1.21Å | 1.40Å | |
| C9 | N18 | doub | 1.29Å | 1.33Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N18 | O1 | sing | 1.42Å | 1.40Å | |
| C22 | O1 | sing | 1.43Å | 1.40Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C8 | sing | 1.53Å | 1.54Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C8 | N31 | sing | 1.47Å | 1.46Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N31 | C30 | sing | 1.47Å | 1.48Å | |
| N31 | HN31 | sing | 1.01Å | 1.00Å | |
| C30 | C16 | sing | 1.51Å | 1.55Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.35Å | 1.41Å | |
| C16 | N11 | sing | 1.37Å | 1.39Å | |
| N11 | C12 | sing | 1.35Å | 1.39Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C15 | C14 | sing | 1.42Å | 1.38Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O33 | C14 | doub | 1.22Å | 1.31Å | |
| C14 | N13 | sing | 1.35Å | 1.33Å | |
| N13 | C12 | sing | 1.35Å | 1.38Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C12 | O34 | doub | 1.22Å | 1.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 118.3° | 120.3° |
| C6 | C1 | H1 | 120.8° | 119.8° |
| C1 | C6 | C5 | 120.1° | 120.2° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C2 | C1 | H1 | 120.9° | 119.8° |
| C1 | C2 | C3 | 121.1° | 120.1° |
| C1 | C2 | H2 | 119.4° | 119.9° |
| C3 | C2 | H2 | 119.4° | 119.9° |
| C2 | C3 | C4 | 123.1° | 119.9° |
| C2 | C3 | C9 | 111.8° | 120.1° |
| C4 | C3 | C9 | 125.1° | 120.0° |
| C3 | C4 | C5 | 115.3° | 119.6° |
| C3 | C4 | H4 | 122.3° | 120.2° |
| C3 | C9 | N18 | 144.7° | 120.0° |
| C3 | C9 | H9 | 107.7° | 120.0° |
| C5 | C4 | H4 | 122.4° | 120.2° |
| C4 | C5 | C6 | 122.0° | 119.8° |
| C4 | C5 | C38 | 123.7° | 120.1° |
| C6 | C5 | C38 | 114.3° | 120.1° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C5 | C38 | O40 | 122.1° | 120.0° |
| C5 | C38 | O39 | 114.2° | 120.0° |
| C38 | O40 | HO40 | 109.5° | 117.0° |
| O40 | C38 | O39 | 123.7° | 120.0° |
| N18 | C9 | H9 | 107.7° | 120.0° |
| C9 | N18 | O1 | 125.7° | 120.0° |
| N18 | O1 | C22 | 111.6° | 114.0° |
| O1 | C22 | C23 | 107.8° | 109.5° |
| O1 | C22 | H22 | 110.0° | 109.5° |
| O1 | C22 | H22A | 110.4° | 109.5° |
| C23 | C22 | H22 | 110.1° | 109.5° |
| C23 | C22 | H22A | 110.4° | 109.5° |
| C22 | C23 | C8 | 108.5° | 109.5° |
| C22 | C23 | H23 | 109.8° | 109.5° |
| C22 | C23 | H23A | 110.0° | 109.5° |
| H22 | C22 | H22A | 108.2° | 109.5° |
| C8 | C23 | H23 | 109.8° | 109.5° |
| C8 | C23 | H23A | 110.0° | 109.5° |
| C23 | C8 | N31 | 112.3° | 109.5° |
| C23 | C8 | H8 | 108.5° | 109.5° |
| C23 | C8 | H8A | 107.9° | 109.5° |
| H23 | C23 | H23A | 108.8° | 109.5° |
| N31 | C8 | H8 | 108.5° | 109.5° |
| N31 | C8 | H8A | 107.9° | 109.5° |
| C8 | N31 | C30 | 122.8° | 111.0° |
| C8 | N31 | HN31 | 105.3° | 111.0° |
| H8 | C8 | H8A | 111.7° | 109.5° |
| C30 | N31 | HN31 | 105.2° | 111.0° |
| N31 | C30 | C16 | 110.2° | 109.5° |
| N31 | C30 | H30 | 109.2° | 109.4° |
| N31 | C30 | H30A | 109.0° | 109.5° |
| C16 | C30 | H30 | 109.2° | 109.5° |
| C16 | C30 | H30A | 109.1° | 109.5° |
| C30 | C16 | C15 | 107.9° | 120.1° |
| C30 | C16 | N11 | 127.1° | 120.2° |
| H30 | C30 | H30A | 110.0° | 109.5° |
| C15 | C16 | N11 | 125.0° | 119.7° |
| C16 | C15 | C14 | 110.6° | 119.1° |
| C16 | C15 | H15 | 124.7° | 120.5° |
| C16 | N11 | C12 | 117.3° | 120.6° |
| C16 | N11 | HN11 | 121.4° | 119.7° |
| C12 | N11 | HN11 | 121.3° | 119.7° |
| N11 | C12 | N13 | 120.6° | 120.9° |
| N11 | C12 | O34 | 121.8° | 119.5° |
| C14 | C15 | H15 | 124.7° | 120.4° |
| C15 | C14 | O33 | 115.8° | 120.3° |
| C15 | C14 | N13 | 128.8° | 119.4° |
| O33 | C14 | N13 | 115.4° | 120.3° |
| C14 | N13 | C12 | 117.8° | 120.3° |
| C14 | N13 | HN13 | 121.1° | 119.9° |
| C12 | N13 | HN13 | 121.1° | 119.8° |
| N13 | C12 | O34 | 117.6° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.6° | 0.0° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C38 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | C9 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | H6 | 179.6° | 179.9° |
| H1 | C1 | C2 | C3 | 179.4° | 179.7° |
| H1 | C1 | C2 | H2 | 0.6° | 0.2° |
| H1 | C1 | C6 | C5 | 179.6° | 179.7° |
| H1 | C1 | C6 | H6 | 0.4° | 0.3° |
| C2 | C3 | C4 | C9 | 179.3° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C9 | N18 | 66.6° | 0.0° |
| C2 | C3 | C9 | H9 | 113.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | C9 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C38 | 179.7° | 180.0° |
| C4 | C3 | C9 | N18 | 114.1° | 180.0° |
| C4 | C3 | C9 | H9 | 65.9° | 0.1° |
| C9 | C3 | C4 | C5 | 179.3° | 180.0° |
| C9 | C3 | C4 | H4 | 0.8° | 0.0° |
| C3 | C9 | N18 | H9 | 180.0° | 179.9° |
| C3 | C9 | N18 | O1 | 179.0° | 180.0° |
| C4 | C5 | C6 | C38 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C38 | O40 | 22.8° | 180.0° |
| C4 | C5 | C38 | O39 | 156.6° | 0.1° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C38 | 0.4° | 0.0° |
| C6 | C5 | C38 | O40 | 157.3° | 0.0° |
| C6 | C5 | C38 | O39 | 23.3° | 180.0° |
| C38 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C38 | O40 | O39 | 179.4° | 180.0° |
| C5 | C38 | O40 | HO40 | 179.4° | 179.9° |
| HO40 | O40 | C38 | O39 | 0.0° | 0.0° |
| C9 | N18 | O1 | C22 | 128.0° | 180.0° |
| H9 | C9 | N18 | O1 | 1.0° | 0.0° |
| N18 | O1 | C22 | C23 | 142.2° | 180.0° |
| N18 | O1 | C22 | H22 | 22.1° | 60.0° |
| N18 | O1 | C22 | H22A | 97.2° | 60.0° |
| O1 | C22 | C23 | H22 | 120.0° | 120.0° |
| O1 | C22 | C23 | H22A | 120.7° | 120.0° |
| O1 | C22 | H22 | H22A | 120.7° | 120.0° |
| O1 | C22 | C23 | C8 | 91.6° | 180.0° |
| O1 | C22 | C23 | H23 | 28.4° | 60.0° |
| O1 | C22 | C23 | H23A | 148.0° | 60.0° |
| C23 | C22 | H22 | H22A | 120.7° | 120.0° |
| C22 | C23 | C8 | H23 | 120.0° | 120.0° |
| C22 | C23 | C8 | H23A | 120.4° | 120.0° |
| C22 | C23 | H23 | H23A | 120.4° | 120.0° |
| C22 | C23 | C8 | N31 | 92.9° | 180.0° |
| C22 | C23 | C8 | H8 | 147.1° | 60.0° |
| C22 | C23 | C8 | H8A | 25.8° | 60.0° |
| H22 | C22 | C23 | C8 | 148.4° | 60.0° |
| H22 | C22 | C23 | H23 | 91.6° | 180.0° |
| H22 | C22 | C23 | H23A | 28.0° | 60.0° |
| H22A | C22 | C23 | C8 | 29.1° | 60.0° |
| H22A | C22 | C23 | H23 | 149.1° | 60.0° |
| H22A | C22 | C23 | H23A | 91.3° | NaN° |
| C8 | C23 | H23 | H23A | 120.4° | 120.0° |
| C23 | C8 | N31 | H8 | 120.0° | 120.0° |
| C23 | C8 | N31 | H8A | 118.8° | 120.0° |
| C23 | C8 | H8 | H8A | 118.8° | 120.0° |
| C23 | C8 | N31 | C30 | 159.1° | 180.0° |
| C23 | C8 | N31 | HN31 | 39.1° | 56.0° |
| H23 | C23 | C8 | N31 | 27.1° | 60.0° |
| H23 | C23 | C8 | H8 | 92.9° | 180.0° |
| H23 | C23 | C8 | H8A | 145.8° | 60.0° |
| H23A | C23 | C8 | N31 | 146.7° | 60.0° |
| H23A | C23 | C8 | H8 | 26.7° | 60.0° |
| H23A | C23 | C8 | H8A | 94.5° | 180.0° |
| N31 | C8 | H8 | H8A | 118.8° | 120.0° |
| C8 | N31 | C30 | HN31 | 120.0° | 124.0° |
| C8 | N31 | C30 | C16 | 177.2° | 180.0° |
| C8 | N31 | C30 | H30 | 57.2° | 60.0° |
| C8 | N31 | C30 | H30A | 63.1° | 60.0° |
| H8 | C8 | N31 | C30 | 80.9° | 60.0° |
| H8 | C8 | N31 | HN31 | 159.1° | 176.1° |
| H8A | C8 | N31 | C30 | 40.3° | 60.0° |
| H8A | C8 | N31 | HN31 | 79.7° | 64.0° |
| N31 | C30 | C16 | H30 | 120.0° | 120.0° |
| N31 | C30 | C16 | H30A | 119.7° | 120.0° |
| N31 | C30 | H30 | H30A | 119.7° | 120.0° |
| N31 | C30 | C16 | C15 | 59.1° | 114.8° |
| N31 | C30 | C16 | N11 | 120.1° | 65.0° |
| HN31 | N31 | C30 | C16 | 62.8° | 56.0° |
| HN31 | N31 | C30 | H30 | 177.2° | 176.0° |
| HN31 | N31 | C30 | H30A | 56.9° | 64.0° |
| C16 | C30 | H30 | H30A | 119.7° | 120.0° |
| C30 | C16 | C15 | N11 | 179.2° | 179.8° |
| C30 | C16 | N11 | C12 | 179.4° | 180.0° |
| C30 | C16 | N11 | HN11 | 0.6° | 0.0° |
| C30 | C16 | C15 | C14 | 179.0° | 180.0° |
| C30 | C16 | C15 | H15 | 1.0° | 0.1° |
| H30 | C30 | C16 | C15 | 179.1° | 5.2° |
| H30 | C30 | C16 | N11 | 0.0° | 175.0° |
| H30A | C30 | C16 | C15 | 60.6° | 125.3° |
| H30A | C30 | C16 | N11 | 120.2° | 55.0° |
| C15 | C16 | N11 | C12 | 0.3° | 0.2° |
| C15 | C16 | N11 | HN11 | 179.6° | 179.8° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | O33 | 180.0° | 180.0° |
| C16 | C15 | C14 | N13 | 1.2° | 0.1° |
| C16 | N11 | C12 | HN11 | 180.0° | 180.0° |
| N11 | C16 | C15 | C14 | 0.2° | 0.2° |
| N11 | C16 | C15 | H15 | 179.8° | 179.7° |
| C16 | N11 | C12 | N13 | 0.0° | 0.0° |
| C16 | N11 | C12 | O34 | 179.3° | 180.0° |
| N11 | C12 | N13 | C14 | 0.8° | 0.3° |
| N11 | C12 | N13 | O34 | 179.3° | 180.0° |
| N11 | C12 | N13 | HN13 | 179.2° | 180.0° |
| HN11 | N11 | C12 | N13 | 180.0° | 180.0° |
| HN11 | N11 | C12 | O34 | 0.7° | 0.0° |
| C15 | C14 | O33 | N13 | 178.9° | 179.9° |
| C15 | C14 | N13 | C12 | 1.6° | 0.3° |
| C15 | C14 | N13 | HN13 | 178.4° | 180.0° |
| H15 | C15 | C14 | O33 | 0.0° | 0.1° |
| H15 | C15 | C14 | N13 | 178.8° | 180.0° |
| O33 | C14 | N13 | C12 | 179.6° | 179.8° |
| O33 | C14 | N13 | HN13 | 0.3° | 0.1° |
| C14 | N13 | C12 | HN13 | 180.0° | 179.7° |
| C14 | N13 | C12 | O34 | 178.5° | 179.7° |
| HN13 | N13 | C12 | O34 | 1.5° | 0.0° |
