LOO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F27 | C28 | sing | 1.40Å | 1.33Å | |
| F29 | C28 | sing | 1.40Å | 1.34Å | |
| F30 | C28 | sing | 1.40Å | 1.34Å | |
| C28 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.51Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.51Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.51Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.50Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.52Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.52Å | Aromatic |
| C5 | N7 | sing | 1.40Å | 1.41Å | |
| N7 | C8 | sing | 1.47Å | 1.42Å | |
| N7 | C11 | sing | 1.35Å | 1.47Å | |
| C8 | C9 | sing | 1.52Å | 1.47Å | |
| O13 | C11 | doub | 1.21Å | 1.19Å | |
| C11 | N10 | sing | 1.34Å | 1.44Å | |
| C9 | N10 | sing | 1.35Å | 1.44Å | |
| C9 | O26 | doub | 1.21Å | 1.17Å | |
| N10 | C12 | sing | 1.47Å | 1.43Å | |
| C20 | C18 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | doub | 1.38Å | 1.52Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.53Å | Aromatic |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.50Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C17 | O22 | sing | 1.36Å | 1.42Å | |
| C17 | C16 | doub | 1.39Å | 1.52Å | Aromatic |
| C23 | O22 | sing | 1.43Å | 1.40Å | |
| C23 | C31 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| C16 | C21 | sing | 1.51Å | 1.54Å | |
| C31 | O33 | doub | 1.21Å | 1.26Å | |
| C31 | O32 | sing | 1.34Å | 1.25Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| O32 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F27 | C28 | F29 | 103.6° | 109.5° |
| F27 | C28 | F30 | 116.2° | 109.4° |
| F27 | C28 | C2 | 111.1° | 109.5° |
| F29 | C28 | F30 | 105.1° | 109.5° |
| F29 | C28 | C2 | 104.7° | 109.5° |
| F30 | C28 | C2 | 114.6° | 109.5° |
| C28 | C2 | C1 | 119.4° | 119.9° |
| C28 | C2 | C3 | 117.9° | 120.0° |
| C1 | C2 | C3 | 122.6° | 120.1° |
| C2 | C1 | C6 | 118.9° | 120.1° |
| C2 | C1 | H11 | 120.5° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C2 | C3 | H12 | 120.2° | 119.9° |
| C1 | C6 | C5 | 117.2° | 119.9° |
| C6 | C1 | H11 | 120.5° | 120.0° |
| C1 | C6 | H14 | 121.4° | 120.0° |
| C3 | C4 | C5 | 116.9° | 119.9° |
| C4 | C3 | H12 | 120.2° | 120.0° |
| C3 | C4 | H13 | 121.6° | 120.0° |
| C6 | C5 | C4 | 124.5° | 119.9° |
| C6 | C5 | N7 | 118.7° | 120.1° |
| C5 | C6 | H14 | 121.4° | 120.1° |
| C4 | C5 | N7 | 116.6° | 120.0° |
| C5 | C4 | H13 | 121.6° | 120.1° |
| C5 | N7 | C8 | 123.5° | 126.7° |
| C5 | N7 | C11 | 124.9° | 126.7° |
| C8 | N7 | C11 | 111.3° | 106.7° |
| N7 | C8 | C9 | 105.3° | 103.6° |
| N7 | C8 | H15 | 110.5° | 110.6° |
| N7 | C8 | H16 | 110.5° | 110.7° |
| N7 | C11 | O13 | 129.8° | 123.8° |
| N7 | C11 | N10 | 105.4° | 112.4° |
| C8 | C9 | N10 | 109.0° | 105.7° |
| C8 | C9 | O26 | 124.3° | 127.1° |
| C9 | C8 | H15 | 110.5° | 110.6° |
| C9 | C8 | H16 | 110.5° | 110.6° |
| O13 | C11 | N10 | 124.8° | 123.8° |
| C11 | N10 | C9 | 108.8° | 111.7° |
| C11 | N10 | C12 | 122.7° | 124.2° |
| N10 | C9 | O26 | 126.7° | 127.2° |
| C9 | N10 | C12 | 128.4° | 124.1° |
| N10 | C12 | C14 | 104.6° | 109.5° |
| N10 | C12 | H17 | 110.7° | 109.5° |
| N10 | C12 | H18 | 110.7° | 109.5° |
| C20 | C18 | C19 | 119.2° | 120.1° |
| C20 | C18 | C17 | 121.6° | 120.0° |
| C18 | C20 | H2 | 109.5° | 109.5° |
| C18 | C20 | H3 | 109.5° | 109.5° |
| C18 | C20 | H4 | 109.5° | 109.4° |
| C18 | C19 | C14 | 121.0° | 120.1° |
| C19 | C18 | C17 | 119.1° | 119.9° |
| C18 | C19 | H19 | 119.5° | 119.9° |
| C19 | C14 | C12 | 122.3° | 120.0° |
| C19 | C14 | C15 | 119.7° | 120.1° |
| C14 | C19 | H19 | 119.5° | 120.0° |
| C18 | C17 | O22 | 122.9° | 120.1° |
| C18 | C17 | C16 | 119.0° | 119.9° |
| C25 | C23 | C24 | 110.6° | 109.5° |
| C25 | C23 | O22 | 109.2° | 109.5° |
| C25 | C23 | C31 | 112.9° | 109.5° |
| C23 | C25 | H20 | 109.5° | 109.4° |
| C23 | C25 | H21 | 109.5° | 109.5° |
| C23 | C25 | H22 | 109.5° | 109.5° |
| C12 | C14 | C15 | 118.0° | 119.9° |
| C14 | C12 | H17 | 110.7° | 109.5° |
| C14 | C12 | H18 | 110.7° | 109.5° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | H1 | 120.2° | 120.0° |
| C24 | C23 | O22 | 109.9° | 109.5° |
| C24 | C23 | C31 | 105.9° | 109.5° |
| C23 | C24 | H8 | 109.5° | 109.4° |
| C23 | C24 | H9 | 109.5° | 109.5° |
| C23 | C24 | H10 | 109.5° | 109.4° |
| O22 | C17 | C16 | 117.8° | 120.0° |
| C17 | O22 | C23 | 123.9° | 117.0° |
| C17 | C16 | C15 | 121.5° | 120.0° |
| C17 | C16 | C21 | 119.4° | 120.1° |
| O22 | C23 | C31 | 108.2° | 109.4° |
| C23 | C31 | O33 | 121.7° | 120.0° |
| C23 | C31 | O32 | 118.2° | 120.0° |
| C15 | C16 | C21 | 119.1° | 120.0° |
| C16 | C15 | H1 | 120.2° | 120.0° |
| C16 | C21 | H5 | 109.5° | 109.4° |
| C16 | C21 | H6 | 109.5° | 109.4° |
| C16 | C21 | H7 | 109.5° | 109.5° |
| O33 | C31 | O32 | 120.1° | 119.9° |
| C31 | O32 | H23 | 109.5° | 117.0° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H2 | C20 | H4 | 109.4° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.4° |
| H5 | C21 | H7 | 109.4° | 109.6° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H8 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.4° | 109.5° |
| H15 | C8 | H16 | 109.5° | 110.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.5° | 109.4° |
| H20 | C25 | H22 | 109.4° | 109.5° |
| H21 | C25 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F27 | C28 | F29 | F30 | 122.4° | 120.0° |
| F27 | C28 | F29 | C2 | 116.5° | 120.0° |
| F27 | C28 | F30 | C2 | 131.8° | 120.0° |
| F27 | C28 | C2 | C1 | 29.6° | 90.0° |
| F27 | C28 | C2 | C3 | 147.1° | 90.0° |
| F29 | C28 | F30 | C2 | 114.4° | 120.0° |
| F29 | C28 | C2 | C1 | 81.6° | 150.0° |
| F29 | C28 | C2 | C3 | 101.7° | 30.0° |
| F30 | C28 | C2 | C1 | 163.9° | 30.0° |
| F30 | C28 | C2 | C3 | 12.9° | 150.0° |
| C28 | C2 | C1 | C3 | 176.6° | 179.9° |
| C28 | C2 | C1 | C6 | 179.5° | 180.0° |
| C28 | C2 | C3 | C4 | 179.3° | 180.0° |
| C28 | C2 | C1 | H11 | 0.5° | 0.4° |
| C28 | C2 | C3 | H12 | 0.7° | 0.0° |
| C2 | C1 | C6 | H11 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 2.7° | 0.1° |
| C2 | C1 | C6 | C5 | 4.4° | 0.0° |
| C1 | C2 | C3 | H12 | 177.3° | 179.9° |
| C2 | C1 | C6 | H14 | 175.6° | 179.7° |
| C3 | C2 | C1 | C6 | 3.9° | 0.1° |
| C2 | C3 | C4 | H12 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.0° | 0.1° |
| C3 | C2 | C1 | H11 | 176.1° | 179.7° |
| C2 | C3 | C4 | H13 | 178.0° | 179.9° |
| C1 | C6 | C5 | H14 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 4.1° | 0.0° |
| C1 | C6 | C5 | N7 | 178.3° | 180.0° |
| C3 | C4 | C5 | C6 | 2.9° | 0.0° |
| C3 | C4 | C5 | H13 | 180.0° | 179.9° |
| C3 | C4 | C5 | N7 | 177.2° | 180.0° |
| C6 | C5 | C4 | N7 | 174.4° | 180.0° |
| C6 | C5 | N7 | C8 | 0.2° | 0.0° |
| C6 | C5 | N7 | C11 | 172.9° | 180.0° |
| C5 | C6 | C1 | H11 | 175.6° | 179.7° |
| C6 | C5 | C4 | H13 | 177.1° | 179.9° |
| C4 | C5 | N7 | C8 | 174.9° | 180.0° |
| C4 | C5 | N7 | C11 | 1.8° | 0.0° |
| C5 | C4 | C3 | H12 | 178.0° | 180.0° |
| C4 | C5 | C6 | H14 | 175.9° | 179.7° |
| C5 | N7 | C8 | C11 | 173.9° | 180.0° |
| C5 | N7 | C8 | C9 | 176.0° | 180.0° |
| C5 | N7 | C11 | O13 | 2.9° | 0.0° |
| C5 | N7 | C11 | N10 | 175.4° | 179.9° |
| N7 | C5 | C4 | H13 | 2.8° | 0.1° |
| N7 | C5 | C6 | H14 | 1.7° | 0.3° |
| C5 | N7 | C8 | H15 | 56.6° | 61.5° |
| C5 | N7 | C8 | H16 | 64.7° | 61.4° |
| N7 | C8 | C9 | H15 | 119.3° | 118.5° |
| N7 | C8 | C9 | H16 | 119.3° | 118.7° |
| C8 | N7 | C11 | O13 | 176.8° | 180.0° |
| C8 | N7 | C11 | N10 | 1.5° | 0.0° |
| N7 | C8 | C9 | N10 | 1.8° | 0.0° |
| N7 | C8 | C9 | O26 | 178.3° | 179.9° |
| N7 | C8 | H15 | H16 | 121.9° | 123.0° |
| C11 | N7 | C8 | C9 | 2.0° | 0.0° |
| N7 | C11 | O13 | N10 | 178.0° | 179.9° |
| N7 | C11 | N10 | C9 | 0.3° | 0.1° |
| N7 | C11 | N10 | C12 | 179.9° | 180.0° |
| C11 | N7 | C8 | H15 | 117.3° | 118.5° |
| C11 | N7 | C8 | H16 | 121.4° | 118.6° |
| C8 | C9 | N10 | C11 | 0.9° | 0.1° |
| C8 | C9 | N10 | O26 | 179.9° | 180.0° |
| C8 | C9 | N10 | C12 | 178.9° | 180.0° |
| C9 | C8 | H15 | H16 | 121.9° | 122.9° |
| O13 | C11 | N10 | C9 | 178.0° | 180.0° |
| O13 | C11 | N10 | C12 | 1.7° | 0.1° |
| C11 | N10 | C9 | C12 | 179.8° | 179.9° |
| C11 | N10 | C9 | O26 | 179.2° | 179.9° |
| C11 | N10 | C12 | C14 | 101.8° | 90.1° |
| C11 | N10 | C12 | H17 | 139.0° | 150.0° |
| C11 | N10 | C12 | H18 | 17.4° | 30.0° |
| C9 | N10 | C12 | C14 | 78.0° | 90.0° |
| N10 | C9 | C8 | H15 | 117.6° | 118.5° |
| N10 | C9 | C8 | H16 | 121.1° | 118.7° |
| C9 | N10 | C12 | H17 | 41.3° | 30.0° |
| C9 | N10 | C12 | H18 | 162.8° | 149.9° |
| O26 | C9 | N10 | C12 | 1.0° | 0.0° |
| O26 | C9 | C8 | H15 | 62.3° | 61.5° |
| O26 | C9 | C8 | H16 | 59.0° | 61.3° |
| N10 | C12 | C14 | C19 | 71.9° | 90.0° |
| N10 | C12 | C14 | H17 | 119.2° | 120.0° |
| N10 | C12 | C14 | H18 | 119.3° | 120.0° |
| N10 | C12 | C14 | C15 | 105.9° | 90.0° |
| N10 | C12 | H17 | H18 | 122.3° | 120.0° |
| C20 | C18 | C19 | C17 | 176.7° | 180.0° |
| C20 | C18 | C19 | C14 | 179.6° | 179.8° |
| C20 | C18 | C17 | O22 | 5.8° | 0.0° |
| C20 | C18 | C17 | C16 | 179.4° | 179.5° |
| C18 | C20 | H2 | H3 | 120.0° | 120.0° |
| C18 | C20 | H2 | H4 | 120.0° | 120.0° |
| C18 | C20 | H3 | H4 | 120.0° | 120.0° |
| C20 | C18 | C19 | H19 | 0.4° | 0.0° |
| C18 | C19 | C14 | H19 | 180.0° | 179.8° |
| C18 | C19 | C14 | C12 | 179.7° | 180.0° |
| C18 | C19 | C14 | C15 | 2.6° | 0.0° |
| C19 | C18 | C17 | O22 | 177.5° | 180.0° |
| C19 | C18 | C17 | C16 | 3.9° | 0.5° |
| C19 | C18 | C20 | H2 | 88.4° | 90.0° |
| C19 | C18 | C20 | H3 | 151.6° | 30.0° |
| C19 | C18 | C20 | H4 | 31.6° | 150.0° |
| C14 | C19 | C18 | C17 | 3.7° | 0.2° |
| C19 | C14 | C12 | C15 | 177.8° | 180.0° |
| C19 | C14 | C15 | C16 | 1.7° | 0.0° |
| C19 | C14 | C15 | H1 | 178.3° | 179.7° |
| C19 | C14 | C12 | H17 | 168.9° | 30.0° |
| C19 | C14 | C12 | H18 | 47.4° | 150.0° |
| C18 | C17 | O22 | C16 | 173.7° | 179.5° |
| C18 | C17 | O22 | C23 | 99.7° | 90.5° |
| C18 | C17 | C16 | C15 | 3.2° | 0.5° |
| C18 | C17 | C16 | C21 | 177.8° | 179.5° |
| C17 | C18 | C20 | H2 | 88.3° | 90.0° |
| C17 | C18 | C20 | H3 | 31.8° | 150.0° |
| C17 | C18 | C20 | H4 | 151.8° | 30.0° |
| C17 | C18 | C19 | H19 | 176.3° | 180.0° |
| C25 | C23 | C24 | O22 | 120.7° | 120.0° |
| C25 | C23 | C24 | C31 | 122.7° | 120.0° |
| C25 | C23 | O22 | C17 | 10.1° | 60.0° |
| C25 | C23 | O22 | C31 | 123.3° | 120.0° |
| C25 | C23 | C31 | O33 | 2.6° | 120.0° |
| C25 | C23 | C31 | O32 | 179.0° | 60.0° |
| C25 | C23 | C24 | H8 | 180.0° | 180.0° |
| C25 | C23 | C24 | H9 | 60.0° | 60.0° |
| C25 | C23 | C24 | H10 | 60.0° | 60.0° |
| C23 | C25 | H20 | H21 | 120.0° | 120.0° |
| C23 | C25 | H20 | H22 | 120.0° | 120.0° |
| C23 | C25 | H21 | H22 | 120.0° | 120.0° |
| C12 | C14 | C15 | C16 | 179.6° | 180.0° |
| C12 | C14 | C15 | H1 | 0.4° | 0.3° |
| C14 | C12 | H17 | H18 | 122.2° | 120.0° |
| C12 | C14 | C19 | H19 | 0.3° | 0.2° |
| C14 | C15 | C16 | C17 | 2.1° | 0.3° |
| C14 | C15 | C16 | H1 | 180.0° | 179.7° |
| C14 | C15 | C16 | C21 | 178.9° | 179.7° |
| C15 | C14 | C12 | H17 | 13.3° | 150.0° |
| C15 | C14 | C12 | H18 | 134.8° | 30.0° |
| C15 | C14 | C19 | H19 | 177.4° | 179.7° |
| C24 | C23 | O22 | C17 | 131.6° | 60.0° |
| C24 | C23 | O22 | C31 | 115.2° | 120.0° |
| C24 | C23 | C31 | O33 | 118.6° | 120.0° |
| C24 | C23 | C31 | O32 | 59.8° | 60.0° |
| C23 | C24 | H8 | H9 | 120.0° | 120.0° |
| C23 | C24 | H8 | H10 | 120.0° | 120.0° |
| C23 | C24 | H9 | H10 | 120.0° | 120.0° |
| C24 | C23 | C25 | H20 | 180.0° | 60.0° |
| C24 | C23 | C25 | H21 | 60.0° | 180.0° |
| C24 | C23 | C25 | H22 | 60.0° | 60.0° |
| C17 | O22 | C23 | C31 | 113.2° | 180.0° |
| O22 | C17 | C16 | C15 | 177.1° | 180.0° |
| O22 | C17 | C16 | C21 | 3.8° | 0.0° |
| C16 | C17 | O22 | C23 | 86.6° | 90.0° |
| C17 | C16 | C15 | C21 | 179.0° | 180.0° |
| C17 | C16 | C15 | H1 | 177.9° | 180.0° |
| C17 | C16 | C21 | H5 | 89.5° | 90.0° |
| C17 | C16 | C21 | H6 | 150.4° | 30.0° |
| C17 | C16 | C21 | H7 | 30.5° | 149.9° |
| O22 | C23 | C31 | O33 | 123.6° | 0.0° |
| O22 | C23 | C31 | O32 | 58.0° | 180.0° |
| O22 | C23 | C24 | H8 | 59.3° | 60.0° |
| O22 | C23 | C24 | H9 | 60.7° | 180.0° |
| O22 | C23 | C24 | H10 | 179.3° | 60.0° |
| O22 | C23 | C25 | H20 | 58.9° | 180.0° |
| O22 | C23 | C25 | H21 | 178.9° | 60.0° |
| O22 | C23 | C25 | H22 | 61.1° | 60.0° |
| C23 | C31 | O33 | O32 | 178.4° | 180.0° |
| C31 | C23 | C24 | H8 | 57.4° | 60.0° |
| C31 | C23 | C24 | H9 | 177.4° | 60.0° |
| C31 | C23 | C24 | H10 | 62.7° | 180.0° |
| C31 | C23 | C25 | H20 | 61.6° | 60.0° |
| C31 | C23 | C25 | H21 | 58.5° | 60.0° |
| C31 | C23 | C25 | H22 | 178.4° | 180.0° |
| C23 | C31 | O32 | H23 | 178.5° | 180.0° |
| C15 | C16 | C21 | H5 | 89.6° | 90.0° |
| C15 | C16 | C21 | H6 | 30.5° | 150.0° |
| C15 | C16 | C21 | H7 | 150.5° | 30.1° |
| C21 | C16 | C15 | H1 | 1.1° | 0.0° |
| C16 | C21 | H5 | H6 | 120.0° | 119.9° |
| C16 | C21 | H5 | H7 | 120.0° | 120.1° |
| C16 | C21 | H6 | H7 | 120.0° | 120.0° |
| O33 | C31 | O32 | H23 | 0.0° | 0.0° |
| H2 | C20 | H3 | H4 | 119.9° | 120.0° |
| H5 | C21 | H6 | H7 | 120.0° | 120.1° |
| H8 | C24 | H9 | H10 | 120.0° | 120.1° |
| H11 | C1 | C6 | H14 | 4.4° | 0.1° |
| H12 | C3 | C4 | H13 | 2.0° | 0.1° |
| H20 | C25 | H21 | H22 | 119.9° | 120.0° |
