LO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | N5 | sing | 1.46Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C18 | N5 | sing | 1.40Å | 1.43Å | |
| N5 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| CL10 | C9 | sing | 1.74Å | 1.71Å | |
| C9 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| O12 | C11 | sing | 1.36Å | 1.39Å | |
| C11 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| O12 | C13 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.40Å | |
| O15 | C16 | sing | 1.43Å | 1.42Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | C21 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | C24 | sing | 1.53Å | 1.53Å | |
| C26 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | O25 | sing | 1.43Å | 1.43Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| F27 | C26 | sing | 1.40Å | 1.36Å | |
| F28 | C26 | sing | 1.40Å | 1.36Å | |
| C26 | F29 | sing | 1.40Å | 1.36Å | |
| F32 | C30 | sing | 1.40Å | 1.36Å | |
| F33 | C30 | sing | 1.40Å | 1.36Å | |
| C30 | F31 | sing | 1.40Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 110.3° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.4° |
| C1 | C2 | H2A | 109.0° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C3 | C2 | H2A | 109.0° | 109.5° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C2 | C3 | H3A | 108.4° | 109.4° |
| H2 | C2 | H2A | 110.1° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.5° |
| C4 | C3 | H3A | 108.4° | 109.5° |
| C3 | C4 | N5 | 107.4° | 109.5° |
| C3 | C4 | H4 | 110.2° | 109.4° |
| C3 | C4 | H4A | 110.6° | 109.4° |
| H3 | C3 | H3A | 111.0° | 109.5° |
| N5 | C4 | H4 | 110.2° | 109.5° |
| N5 | C4 | H4A | 110.6° | 109.5° |
| C4 | N5 | C18 | 117.0° | 120.0° |
| C4 | N5 | C6 | 118.7° | 120.0° |
| H4 | C4 | H4A | 107.9° | 109.5° |
| C18 | N5 | C6 | 118.9° | 120.0° |
| N5 | C18 | C23 | 122.2° | 120.1° |
| N5 | C18 | C19 | 121.6° | 120.1° |
| N5 | C6 | C7 | 111.5° | 109.5° |
| N5 | C6 | H6 | 108.8° | 109.4° |
| N5 | C6 | H6A | 108.3° | 109.5° |
| C7 | C6 | H6 | 108.8° | 109.4° |
| C7 | C6 | H6A | 108.3° | 109.5° |
| C6 | C7 | C8 | 117.0° | 119.9° |
| C6 | C7 | C17 | 122.4° | 119.9° |
| H6 | C6 | H6A | 111.1° | 109.5° |
| C8 | C7 | C17 | 120.6° | 120.2° |
| C7 | C8 | C9 | 118.7° | 120.1° |
| C7 | C8 | H8 | 120.6° | 120.0° |
| C7 | C17 | C14 | 120.0° | 120.0° |
| C7 | C17 | H17 | 120.0° | 120.0° |
| C9 | C8 | H8 | 120.6° | 119.9° |
| C8 | C9 | CL10 | 119.5° | 120.0° |
| C8 | C9 | C11 | 121.5° | 120.0° |
| CL10 | C9 | C11 | 119.0° | 120.0° |
| C9 | C11 | O12 | 117.5° | 120.1° |
| C9 | C11 | C14 | 120.1° | 119.8° |
| O12 | C11 | C14 | 122.4° | 120.1° |
| C11 | O12 | C13 | 106.3° | 117.0° |
| C11 | C14 | C17 | 119.1° | 119.9° |
| C11 | C14 | O15 | 118.4° | 120.0° |
| O12 | C13 | H13 | 109.5° | 109.5° |
| O12 | C13 | H13A | 109.5° | 109.5° |
| O12 | C13 | H13B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| C17 | C14 | O15 | 122.6° | 120.1° |
| C14 | C17 | H17 | 120.0° | 120.0° |
| C14 | O15 | C16 | 107.9° | 117.0° |
| O15 | C16 | H16 | 109.5° | 109.5° |
| O15 | C16 | H16A | 109.5° | 109.5° |
| O15 | C16 | H16B | 109.4° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.4° | 109.5° |
| C23 | C18 | C19 | 116.1° | 119.8° |
| C18 | C23 | C22 | 121.8° | 119.9° |
| C18 | C23 | H23 | 119.1° | 120.0° |
| C18 | C19 | C20 | 122.4° | 119.9° |
| C18 | C19 | H19 | 118.8° | 120.0° |
| C20 | C19 | H19 | 118.8° | 120.1° |
| C19 | C20 | C21 | 121.0° | 120.1° |
| C19 | C20 | H20 | 119.5° | 119.9° |
| C21 | C20 | H20 | 119.5° | 120.0° |
| C20 | C21 | C24 | 120.4° | 119.9° |
| C20 | C21 | C22 | 117.1° | 120.2° |
| C24 | C21 | C22 | 122.4° | 119.9° |
| C21 | C24 | C30 | 107.9° | 109.5° |
| C21 | C24 | C26 | 113.9° | 109.5° |
| C21 | C24 | O25 | 110.2° | 109.5° |
| C21 | C22 | C23 | 121.5° | 120.1° |
| C21 | C22 | H22 | 119.2° | 120.0° |
| C23 | C22 | H22 | 119.2° | 119.9° |
| C22 | C23 | H23 | 119.1° | 120.1° |
| C30 | C24 | C26 | 110.1° | 109.5° |
| C30 | C24 | O25 | 108.6° | 109.5° |
| C24 | C30 | F32 | 112.2° | 109.4° |
| C24 | C30 | F33 | 113.4° | 109.5° |
| C24 | C30 | F31 | 110.9° | 109.5° |
| C26 | C24 | O25 | 106.0° | 109.5° |
| C24 | C26 | F27 | 111.9° | 109.5° |
| C24 | C26 | F28 | 110.3° | 109.5° |
| C24 | C26 | F29 | 111.6° | 109.5° |
| C24 | O25 | HO25 | 109.5° | 114.0° |
| F27 | C26 | F28 | 106.9° | 109.4° |
| F27 | C26 | F29 | 107.7° | 109.5° |
| F28 | C26 | F29 | 108.3° | 109.5° |
| F32 | C30 | F33 | 105.2° | 109.5° |
| F32 | C30 | F31 | 107.8° | 109.4° |
| F33 | C30 | F31 | 106.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 119.7° | 120.0° |
| C1 | C2 | H2 | H2A | 119.6° | 119.9° |
| C1 | C2 | C3 | C4 | 141.9° | 180.0° |
| C1 | C2 | C3 | H3 | 98.1° | 60.0° |
| C1 | C2 | C3 | H3A | 22.7° | 60.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 81.9° | 180.0° |
| H1 | C1 | C2 | H2 | 38.1° | 60.0° |
| H1 | C1 | C2 | H2A | 158.4° | 60.0° |
| H1A | C1 | C2 | C3 | 38.1° | 60.0° |
| H1A | C1 | C2 | H2 | 158.1° | 60.0° |
| H1A | C1 | C2 | H2A | 81.6° | 180.0° |
| H1B | C1 | C2 | C3 | 158.1° | 60.0° |
| H1B | C1 | C2 | H2 | 81.9° | 180.0° |
| H1B | C1 | C2 | H2A | 38.4° | 60.0° |
| C3 | C2 | H2 | H2A | 119.7° | 120.1° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 119.2° | 120.0° |
| C2 | C3 | H3 | H3A | 119.2° | 120.0° |
| C2 | C3 | C4 | N5 | 161.0° | 180.0° |
| C2 | C3 | C4 | H4 | 79.0° | 60.0° |
| C2 | C3 | C4 | H4A | 40.2° | 60.0° |
| H2 | C2 | C3 | C4 | 21.9° | 60.0° |
| H2 | C2 | C3 | H3 | 141.9° | 180.0° |
| H2 | C2 | C3 | H3A | 97.3° | 60.0° |
| H2A | C2 | C3 | C4 | 98.4° | 60.0° |
| H2A | C2 | C3 | H3 | 21.6° | 60.0° |
| H2A | C2 | C3 | H3A | 142.4° | 180.0° |
| C4 | C3 | H3 | H3A | 119.2° | 120.0° |
| C3 | C4 | N5 | H4 | 120.0° | 120.0° |
| C3 | C4 | N5 | H4A | 120.8° | 120.0° |
| C3 | C4 | H4 | H4A | 120.9° | 119.9° |
| C3 | C4 | N5 | C18 | 85.4° | 90.0° |
| C3 | C4 | N5 | C6 | 120.7° | 90.0° |
| H3 | C3 | C4 | N5 | 41.0° | 60.0° |
| H3 | C3 | C4 | H4 | 161.0° | 180.0° |
| H3 | C3 | C4 | H4A | 79.8° | 60.0° |
| H3A | C3 | C4 | N5 | 79.8° | 60.0° |
| H3A | C3 | C4 | H4 | 40.2° | 60.0° |
| H3A | C3 | C4 | H4A | 159.4° | 180.0° |
| N5 | C4 | H4 | H4A | 120.8° | 120.1° |
| C4 | N5 | C18 | C6 | 153.8° | 180.0° |
| C4 | N5 | C6 | C7 | 79.2° | 90.0° |
| C4 | N5 | C6 | H6 | 40.8° | 150.0° |
| C4 | N5 | C6 | H6A | 161.7° | 30.0° |
| C4 | N5 | C18 | C23 | 8.0° | 0.3° |
| C4 | N5 | C18 | C19 | 172.7° | 180.0° |
| H4 | C4 | N5 | C18 | 34.5° | 150.0° |
| H4 | C4 | N5 | C6 | 119.3° | 30.0° |
| H4A | C4 | N5 | C18 | 153.7° | 30.0° |
| H4A | C4 | N5 | C6 | 0.1° | 150.0° |
| C18 | N5 | C6 | C7 | 74.1° | 90.0° |
| C18 | N5 | C6 | H6 | 165.9° | 29.9° |
| C18 | N5 | C6 | H6A | 45.0° | 150.0° |
| N5 | C18 | C23 | C19 | 179.3° | 179.7° |
| N5 | C18 | C19 | C20 | 179.5° | 179.9° |
| N5 | C18 | C19 | H19 | 0.6° | 0.0° |
| N5 | C18 | C23 | C22 | 179.9° | 179.7° |
| N5 | C18 | C23 | H23 | 0.1° | 0.3° |
| N5 | C6 | C7 | H6 | 120.0° | 119.9° |
| N5 | C6 | C7 | H6A | 119.1° | 120.0° |
| N5 | C6 | H6 | H6A | 119.2° | 120.0° |
| N5 | C6 | C7 | C8 | 12.3° | 89.7° |
| N5 | C6 | C7 | C17 | 168.0° | 89.9° |
| C6 | N5 | C18 | C23 | 161.8° | 179.7° |
| C6 | N5 | C18 | C19 | 19.0° | 0.0° |
| C7 | C6 | H6 | H6A | 119.1° | 120.0° |
| C6 | C7 | C8 | C17 | 179.7° | 179.7° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 0.4° | 0.0° |
| C6 | C7 | C17 | C14 | 179.7° | 179.8° |
| C6 | C7 | C17 | H17 | 0.3° | 0.0° |
| H6 | C6 | C7 | C8 | 132.3° | 150.3° |
| H6 | C6 | C7 | C17 | 48.0° | 30.0° |
| H6A | C6 | C7 | C8 | 106.8° | 30.3° |
| H6A | C6 | C7 | C17 | 72.9° | 150.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | CL10 | 179.6° | 180.0° |
| C7 | C8 | C9 | C11 | 0.1° | 0.0° |
| C8 | C7 | C17 | C14 | 0.0° | 0.6° |
| C8 | C7 | C17 | H17 | 180.0° | 179.7° |
| C17 | C7 | C8 | C9 | 0.1° | 0.3° |
| C17 | C7 | C8 | H8 | 179.9° | 179.7° |
| C7 | C17 | C14 | C11 | 0.2° | 0.5° |
| C7 | C17 | C14 | H17 | 180.0° | 179.7° |
| C7 | C17 | C14 | O15 | 179.5° | 179.7° |
| C8 | C9 | CL10 | C11 | 179.8° | 180.0° |
| C8 | C9 | C11 | O12 | 179.5° | 180.0° |
| C8 | C9 | C11 | C14 | 0.0° | 0.0° |
| H8 | C8 | C9 | CL10 | 0.3° | 0.0° |
| H8 | C8 | C9 | C11 | 179.9° | 180.0° |
| CL10 | C9 | C11 | O12 | 0.2° | 0.0° |
| CL10 | C9 | C11 | C14 | 179.8° | 180.0° |
| C9 | C11 | O12 | C14 | 179.5° | 180.0° |
| C9 | C11 | O12 | C13 | 136.7° | 90.0° |
| C9 | C11 | C14 | C17 | 0.2° | 0.3° |
| C9 | C11 | C14 | O15 | 179.5° | 180.0° |
| C11 | O12 | C13 | H13 | 15.1° | 180.0° |
| C11 | O12 | C13 | H13A | 135.1° | 60.0° |
| C11 | O12 | C13 | H13B | 104.9° | 60.0° |
| O12 | C11 | C14 | C17 | 179.4° | 179.7° |
| O12 | C11 | C14 | O15 | 0.0° | 0.0° |
| C14 | C11 | O12 | C13 | 43.7° | 90.0° |
| C11 | C14 | C17 | O15 | 179.4° | 179.8° |
| C11 | C14 | O15 | C16 | 148.3° | 180.0° |
| C11 | C14 | C17 | H17 | 179.9° | 179.7° |
| O12 | C13 | H13 | H13A | 120.0° | 120.0° |
| O12 | C13 | H13 | H13B | 120.0° | 120.0° |
| O12 | C13 | H13A | H13B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C17 | C14 | O15 | C16 | 32.4° | 0.2° |
| C14 | O15 | C16 | H16 | 65.4° | 180.0° |
| C14 | O15 | C16 | H16A | 54.7° | 60.0° |
| C14 | O15 | C16 | H16B | 174.6° | 60.0° |
| O15 | C14 | C17 | H17 | 0.5° | 0.0° |
| O15 | C16 | H16 | H16A | 120.0° | 120.0° |
| O15 | C16 | H16 | H16B | 120.0° | 120.0° |
| O15 | C16 | H16A | H16B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
| C23 | C18 | C19 | C20 | 0.2° | 0.2° |
| C23 | C18 | C19 | H19 | 179.8° | 179.7° |
| C18 | C23 | C22 | C21 | 0.8° | 0.6° |
| C18 | C23 | C22 | H23 | 180.0° | 179.4° |
| C18 | C23 | C22 | H22 | 179.2° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.6° | 0.5° |
| C19 | C18 | C23 | H23 | 179.4° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C24 | 178.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| C20 | C21 | C24 | C22 | 178.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.3° |
| C20 | C21 | C22 | H22 | 179.5° | 180.0° |
| C20 | C21 | C24 | C30 | 100.0° | 63.2° |
| C20 | C21 | C24 | C26 | 137.5° | 56.7° |
| C20 | C21 | C24 | O25 | 18.4° | 176.7° |
| H20 | C20 | C21 | C24 | 1.2° | 0.0° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| C24 | C21 | C22 | C23 | 179.2° | 179.7° |
| C24 | C21 | C22 | H22 | 0.7° | 0.0° |
| C21 | C24 | C30 | C26 | 124.9° | 120.0° |
| C21 | C24 | C30 | O25 | 119.4° | 120.0° |
| C21 | C24 | C26 | O25 | 121.4° | 120.0° |
| C21 | C24 | O25 | HO25 | 9.7° | 60.0° |
| C21 | C24 | C26 | F27 | 73.8° | 174.4° |
| C21 | C24 | C26 | F28 | 167.3° | 54.5° |
| C21 | C24 | C26 | F29 | 46.9° | 65.5° |
| C21 | C24 | C30 | F32 | 172.0° | 180.0° |
| C21 | C24 | C30 | F33 | 53.0° | 60.0° |
| C21 | C24 | C30 | F31 | 67.3° | 60.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 179.2° | 180.0° |
| C22 | C21 | C24 | C30 | 78.8° | 116.8° |
| C22 | C21 | C24 | C26 | 43.8° | 123.2° |
| C22 | C21 | C24 | O25 | 162.8° | 3.2° |
| H22 | C22 | C23 | H23 | 0.8° | 0.3° |
| C30 | C24 | C26 | O25 | 117.2° | 120.0° |
| C30 | C24 | O25 | HO25 | 127.6° | 180.0° |
| C30 | C24 | C26 | F27 | 47.5° | 65.6° |
| C30 | C24 | C26 | F28 | 71.4° | 174.4° |
| C30 | C24 | C26 | F29 | 168.2° | 54.5° |
| C24 | C30 | F32 | F33 | 123.7° | 120.0° |
| C24 | C30 | F32 | F31 | 122.4° | 120.0° |
| C24 | C30 | F33 | F31 | 122.6° | 120.1° |
| C26 | C24 | O25 | HO25 | 114.1° | 60.0° |
| C24 | C26 | F27 | F28 | 120.8° | 120.0° |
| C24 | C26 | F27 | F29 | 123.0° | 120.0° |
| C24 | C26 | F28 | F29 | 122.3° | 120.0° |
| C26 | C24 | C30 | F32 | 47.1° | 60.0° |
| C26 | C24 | C30 | F33 | 71.9° | 60.0° |
| C26 | C24 | C30 | F31 | 167.8° | 179.9° |
| O25 | C24 | C26 | F27 | 164.8° | 54.4° |
| O25 | C24 | C26 | F28 | 45.9° | 65.6° |
| O25 | C24 | C26 | F29 | 74.5° | 174.4° |
| O25 | C24 | C30 | F32 | 68.5° | 60.0° |
| O25 | C24 | C30 | F33 | 172.5° | 179.9° |
| O25 | C24 | C30 | F31 | 52.1° | 60.0° |
| F27 | C26 | F28 | F29 | 115.8° | 120.1° |
| F32 | C30 | F33 | F31 | 114.5° | 120.0° |
