IHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | O54 | sing | 1.43Å | 1.43Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| O54 | C19 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | O55 | sing | 1.36Å | 1.36Å | |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| O55 | H55 | sing | 0.97Å | 0.95Å | |
| C23 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | N17 | sing | 1.40Å | 1.33Å | |
| N17 | C15 | sing | 1.35Å | 1.33Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| C15 | N14 | sing | 1.35Å | 1.33Å | |
| N14 | C12 | sing | 1.35Å | 1.33Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C12 | C3 | sing | 1.48Å | 1.53Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | F10 | sing | 1.35Å | 1.35Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | CL11 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O54 | C51 | H511 | 109.4° | 109.5° |
| O54 | C51 | H512 | 109.5° | 109.5° |
| O54 | C51 | H513 | 109.5° | 109.5° |
| C51 | O54 | C19 | 113.8° | 106.8° |
| H511 | C51 | H512 | 109.5° | 109.5° |
| H511 | C51 | H513 | 109.5° | 109.5° |
| H512 | C51 | H513 | 109.4° | 109.5° |
| O54 | C19 | C20 | 121.4° | 120.0° |
| O54 | C19 | C18 | 118.5° | 120.0° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C19 | C18 | C23 | 119.6° | 119.9° |
| C19 | C18 | N17 | 117.2° | 120.0° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.1° |
| C20 | C21 | H21 | 120.1° | 119.9° |
| C22 | C21 | H21 | 120.1° | 120.0° |
| C21 | C22 | O55 | 119.4° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.1° |
| O55 | C22 | C23 | 120.6° | 119.9° |
| C22 | O55 | H55 | 109.5° | 106.9° |
| C22 | C23 | C18 | 120.2° | 119.9° |
| C22 | C23 | H23 | 119.9° | 120.1° |
| C18 | C23 | H23 | 119.9° | 120.0° |
| C23 | C18 | N17 | 123.2° | 120.1° |
| C18 | N17 | C15 | 127.4° | 120.0° |
| C18 | N17 | H17 | 116.3° | 120.1° |
| C15 | N17 | H17 | 116.3° | 120.0° |
| N17 | C15 | O16 | 122.6° | 120.0° |
| N17 | C15 | N14 | 116.6° | 120.0° |
| O16 | C15 | N14 | 120.8° | 120.0° |
| C15 | N14 | C12 | 121.9° | 120.0° |
| C15 | N14 | H14 | 119.0° | 120.0° |
| C12 | N14 | H14 | 119.1° | 120.0° |
| N14 | C12 | O13 | 124.4° | 120.0° |
| N14 | C12 | C3 | 115.3° | 120.0° |
| O13 | C12 | C3 | 120.3° | 120.0° |
| C12 | C3 | C4 | 118.4° | 120.1° |
| C12 | C3 | C2 | 121.7° | 120.1° |
| C4 | C3 | C2 | 119.5° | 119.8° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | CL11 | 121.8° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.1° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C6 | C5 | H5 | 120.3° | 119.9° |
| C5 | C6 | F10 | 120.3° | 119.9° |
| C5 | C6 | C1 | 120.2° | 120.3° |
| F10 | C6 | C1 | 119.4° | 119.8° |
| C6 | C1 | C2 | 120.1° | 120.1° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | CL11 | 118.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O54 | C51 | H511 | H512 | 120.0° | 120.1° |
| O54 | C51 | H511 | H513 | 120.0° | 120.0° |
| O54 | C51 | H512 | H513 | 120.0° | 120.0° |
| C51 | O54 | C19 | C20 | 38.2° | 0.0° |
| C51 | O54 | C19 | C18 | 143.7° | 179.7° |
| H511 | C51 | H512 | H513 | 120.0° | 120.0° |
| H511 | C51 | O54 | C19 | 27.0° | 60.0° |
| H512 | C51 | O54 | C19 | 147.0° | 180.0° |
| H513 | C51 | O54 | C19 | 93.0° | 60.0° |
| O54 | C19 | C20 | C18 | 178.1° | 179.7° |
| O54 | C19 | C20 | C21 | 177.8° | 180.0° |
| O54 | C19 | C20 | H20 | 2.2° | 0.0° |
| O54 | C19 | C18 | C23 | 177.6° | 179.8° |
| O54 | C19 | C18 | N17 | 2.6° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | C18 | C23 | 0.5° | 0.5° |
| C20 | C19 | C18 | N17 | 179.3° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| C19 | C18 | C23 | C22 | 0.4° | 0.5° |
| C19 | C18 | C23 | N17 | 179.7° | 179.5° |
| C19 | C18 | C23 | H23 | 179.6° | 179.7° |
| C19 | C18 | N17 | C15 | 178.0° | 161.1° |
| C19 | C18 | N17 | H17 | 2.0° | 18.9° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | O55 | 179.2° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| C21 | C22 | O55 | C23 | 179.4° | 179.9° |
| C21 | C22 | O55 | H55 | 147.9° | 90.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.2° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| H21 | C21 | C22 | O55 | 0.8° | 0.1° |
| H21 | C21 | C22 | C23 | 179.8° | 180.0° |
| O55 | C22 | C23 | C18 | 179.5° | 179.8° |
| O55 | C22 | C23 | H23 | 0.5° | 0.0° |
| C23 | C22 | O55 | H55 | 32.6° | 90.0° |
| C22 | C23 | C18 | H23 | 180.0° | 179.8° |
| C22 | C23 | C18 | N17 | 179.3° | 180.0° |
| C23 | C18 | N17 | C15 | 1.8° | 19.4° |
| C23 | C18 | N17 | H17 | 178.3° | 160.6° |
| H23 | C23 | C18 | N17 | 0.6° | 0.2° |
| C18 | N17 | C15 | H17 | 180.0° | 180.0° |
| C18 | N17 | C15 | O16 | 2.1° | 6.4° |
| C18 | N17 | C15 | N14 | 179.9° | 173.7° |
| N17 | C15 | O16 | N14 | 177.6° | 180.0° |
| N17 | C15 | N14 | C12 | 1.5° | 180.0° |
| N17 | C15 | N14 | H14 | 178.5° | 0.0° |
| H17 | N17 | C15 | O16 | 177.8° | 173.6° |
| H17 | N17 | C15 | N14 | 0.1° | 6.3° |
| O16 | C15 | N14 | C12 | 179.3° | 0.0° |
| O16 | C15 | N14 | H14 | 0.7° | 180.0° |
| C15 | N14 | C12 | H14 | 180.0° | 180.0° |
| C15 | N14 | C12 | O13 | 4.0° | 0.0° |
| C15 | N14 | C12 | C3 | 178.1° | 180.0° |
| N14 | C12 | O13 | C3 | 177.8° | 180.0° |
| N14 | C12 | C3 | C4 | 59.5° | 0.0° |
| N14 | C12 | C3 | C2 | 127.0° | 179.8° |
| H14 | N14 | C12 | O13 | 175.9° | 180.0° |
| H14 | N14 | C12 | C3 | 2.0° | 0.0° |
| O13 | C12 | C3 | C4 | 122.5° | 180.0° |
| O13 | C12 | C3 | C2 | 51.0° | 0.3° |
| C12 | C3 | C4 | C2 | 173.7° | 179.8° |
| C12 | C3 | C4 | C5 | 173.0° | 179.9° |
| C12 | C3 | C4 | H4 | 7.0° | 0.0° |
| C12 | C3 | C2 | C1 | 172.6° | 179.7° |
| C12 | C3 | C2 | CL11 | 10.2° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.6° |
| C4 | C3 | C2 | CL11 | 176.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.3° |
| C2 | C3 | C4 | H4 | 179.3° | 179.8° |
| C3 | C2 | C1 | C6 | 0.5° | 0.6° |
| C3 | C2 | C1 | CL11 | 177.3° | 179.5° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | F10 | 178.4° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | F10 | C1 | 178.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| H5 | C5 | C6 | F10 | 1.6° | 0.1° |
| H5 | C5 | C6 | C1 | 179.7° | 180.0° |
| F10 | C6 | C1 | C2 | 178.6° | 179.7° |
| F10 | C6 | C1 | H1 | 1.4° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | CL11 | 176.8° | 180.0° |
| H1 | C1 | C2 | CL11 | 3.1° | 0.3° |
