1E5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C9 | doub | 1.21Å | 1.18Å | |
| C8 | C9 | sing | 1.51Å | 1.68Å | |
| C8 | O7 | sing | 1.43Å | 1.44Å | |
| C9 | O13 | sing | 1.34Å | 1.34Å | |
| O7 | C5 | sing | 1.36Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| F31 | C3 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.49Å | Aromatic |
| C1 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | N18 | doub | 1.33Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.35Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.45Å | Aromatic |
| C20 | C23 | sing | 1.48Å | 1.46Å | |
| C23 | O25 | doub | 1.21Å | 1.42Å | |
| C23 | O24 | sing | 1.35Å | 1.35Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| O13 | H6 | sing | 0.97Å | 0.95Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| O24 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C9 | C8 | 123.4° | 120.0° |
| O12 | C9 | O13 | 122.6° | 120.0° |
| C9 | C8 | O7 | 114.5° | 109.5° |
| C8 | C9 | O13 | 113.0° | 120.0° |
| C9 | C8 | H4 | 108.2° | 109.4° |
| C9 | C8 | H5 | 108.2° | 109.5° |
| C8 | O7 | C5 | 120.2° | 117.0° |
| O7 | C8 | H4 | 108.2° | 109.5° |
| O7 | C8 | H5 | 108.2° | 109.5° |
| C9 | O13 | H6 | 109.5° | 117.0° |
| O7 | C5 | C4 | 126.4° | 119.9° |
| O7 | C5 | C6 | 114.5° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.2° |
| C4 | C5 | C6 | 119.1° | 120.1° |
| C5 | C4 | H2 | 120.2° | 119.9° |
| C4 | C3 | F31 | 118.9° | 119.9° |
| C4 | C3 | C2 | 122.4° | 120.2° |
| C3 | C4 | H2 | 120.3° | 119.9° |
| C5 | C6 | C1 | 122.5° | 119.9° |
| C5 | C6 | H3 | 118.7° | 120.1° |
| F31 | C3 | C2 | 118.7° | 119.9° |
| C3 | C2 | C1 | 119.2° | 119.9° |
| C3 | C2 | H1 | 120.4° | 120.0° |
| C6 | C1 | C2 | 117.3° | 119.8° |
| C6 | C1 | C17 | 123.0° | 120.1° |
| C1 | C6 | H3 | 118.8° | 120.0° |
| C2 | C1 | C17 | 119.7° | 120.1° |
| C1 | C2 | H1 | 120.4° | 120.1° |
| C1 | C17 | N18 | 116.3° | 119.6° |
| C1 | C17 | C22 | 124.5° | 119.6° |
| N18 | C17 | C22 | 119.2° | 120.8° |
| C17 | N18 | C19 | 122.4° | 121.8° |
| C17 | C22 | C21 | 120.4° | 119.3° |
| C17 | C22 | H9 | 119.8° | 120.4° |
| N18 | C19 | C20 | 120.7° | 120.7° |
| N18 | C19 | H7 | 119.6° | 119.6° |
| C22 | C21 | C20 | 118.4° | 118.3° |
| C22 | C21 | H8 | 120.8° | 120.9° |
| C21 | C22 | H9 | 119.8° | 120.3° |
| C19 | C20 | C21 | 118.8° | 119.1° |
| C19 | C20 | C23 | 119.2° | 120.4° |
| C20 | C19 | H7 | 119.6° | 119.7° |
| C21 | C20 | C23 | 121.9° | 120.5° |
| C20 | C21 | H8 | 120.8° | 120.8° |
| C20 | C23 | O25 | 118.9° | 120.0° |
| C20 | C23 | O24 | 116.3° | 120.0° |
| O25 | C23 | O24 | 121.2° | 120.0° |
| C23 | O24 | H10 | 109.5° | 117.1° |
| H4 | C8 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C9 | C8 | O13 | 168.6° | 180.0° |
| O12 | C9 | C8 | O7 | 178.8° | 0.0° |
| O12 | C9 | C8 | H4 | 60.4° | 120.0° |
| O12 | C9 | C8 | H5 | 58.1° | 120.0° |
| O12 | C9 | O13 | H6 | 0.0° | 0.0° |
| C9 | C8 | O7 | H4 | 120.7° | 119.9° |
| C9 | C8 | O7 | H5 | 120.7° | 120.0° |
| C9 | C8 | O7 | C5 | 81.6° | 180.0° |
| C9 | C8 | H4 | H5 | 117.7° | 120.0° |
| C8 | C9 | O13 | H6 | 168.7° | 180.0° |
| O7 | C8 | C9 | O13 | 10.2° | 180.0° |
| C8 | O7 | C5 | C4 | 7.8° | 0.0° |
| C8 | O7 | C5 | C6 | 171.5° | 179.7° |
| O7 | C8 | H4 | H5 | 117.7° | 120.0° |
| O13 | C9 | C8 | H4 | 130.9° | 60.0° |
| O13 | C9 | C8 | H5 | 110.5° | 60.0° |
| O7 | C5 | C4 | C6 | 179.3° | 179.7° |
| O7 | C5 | C4 | C3 | 179.4° | 180.0° |
| O7 | C5 | C6 | C1 | 179.4° | 179.7° |
| O7 | C5 | C4 | H2 | 0.6° | 0.3° |
| O7 | C5 | C6 | H3 | 0.6° | 0.3° |
| C5 | O7 | C8 | H4 | 157.7° | 60.0° |
| C5 | O7 | C8 | H5 | 39.1° | 60.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | F31 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | F31 | C2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.1° | 0.6° |
| C5 | C6 | C1 | C17 | 178.0° | 179.7° |
| C6 | C5 | C4 | H2 | 179.8° | 179.9° |
| F31 | C3 | C2 | C1 | 179.8° | 180.0° |
| F31 | C3 | C2 | H1 | 0.3° | 0.0° |
| F31 | C3 | C4 | H2 | 0.3° | 0.3° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C17 | 178.2° | 180.0° |
| C2 | C3 | C4 | H2 | 179.7° | 179.6° |
| C6 | C1 | C2 | C17 | 178.0° | 179.7° |
| C6 | C1 | C17 | N18 | 18.6° | 4.7° |
| C6 | C1 | C17 | C22 | 162.9° | 175.6° |
| C6 | C1 | C2 | H1 | 179.8° | 179.7° |
| C2 | C1 | C17 | N18 | 159.3° | 175.0° |
| C2 | C1 | C17 | C22 | 19.2° | 4.7° |
| C2 | C1 | C6 | H3 | 179.9° | 180.0° |
| C1 | C17 | N18 | C22 | 178.6° | 179.7° |
| C1 | C17 | N18 | C19 | 178.4° | 180.0° |
| C1 | C17 | C22 | C21 | 178.3° | 179.7° |
| C17 | C1 | C2 | H1 | 1.8° | 0.0° |
| C17 | C1 | C6 | H3 | 2.0° | 0.3° |
| C1 | C17 | C22 | H9 | 1.7° | 0.1° |
| N18 | C17 | C22 | C21 | 0.2° | 0.6° |
| C17 | N18 | C19 | C20 | 0.2° | 0.1° |
| C17 | N18 | C19 | H7 | 179.7° | 180.0° |
| N18 | C17 | C22 | H9 | 179.8° | 179.7° |
| C22 | C17 | N18 | C19 | 0.1° | 0.3° |
| C17 | C22 | C21 | H9 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.1° | 0.6° |
| C17 | C22 | C21 | H8 | 179.9° | 179.7° |
| N18 | C19 | C20 | H7 | 180.0° | 179.9° |
| N18 | C19 | C20 | C21 | 0.6° | 0.1° |
| N18 | C19 | C20 | C23 | 178.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.3° |
| C22 | C21 | C20 | H8 | 180.0° | 179.7° |
| C22 | C21 | C20 | C23 | 178.9° | 179.7° |
| C19 | C20 | C21 | C23 | 179.4° | 179.9° |
| C19 | C20 | C23 | O25 | 30.9° | 179.9° |
| C19 | C20 | C23 | O24 | 170.2° | 0.0° |
| C19 | C20 | C21 | H8 | 179.5° | 179.9° |
| C21 | C20 | C23 | O25 | 148.5° | 0.0° |
| C21 | C20 | C23 | O24 | 10.4° | 180.0° |
| C21 | C20 | C19 | H7 | 179.4° | 180.0° |
| C20 | C21 | C22 | H9 | 179.9° | 179.8° |
| C20 | C23 | O25 | O24 | 157.9° | 180.0° |
| C23 | C20 | C19 | H7 | 1.1° | 0.1° |
| C23 | C20 | C21 | H8 | 1.1° | 0.0° |
| C20 | C23 | O24 | H10 | 158.4° | 180.0° |
| O25 | C23 | O24 | H10 | 0.0° | 0.0° |
| H8 | C21 | C22 | H9 | 0.1° | 0.0° |
