L3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.22Å | 1.24Å | |
| O1 | C1 | sing | 1.35Å | 1.25Å | |
| C1 | C2 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.36Å | 1.38Å | |
| F1 | C15 | sing | 1.40Å | 1.32Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| F3 | C15 | sing | 1.40Å | 1.34Å | |
| N1 | C6 | doub | 1.31Å | 1.43Å | |
| C6 | C7 | sing | 1.46Å | 1.50Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | F2 | sing | 1.40Å | 1.33Å | |
| C14 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.47Å | |
| C10 | CL1 | sing | 1.74Å | 1.73Å | |
| C7 | C8 | sing | 1.48Å | 1.40Å | Aromatic |
| C7 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.34Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.45Å | |
| C16 | O3 | sing | 1.34Å | 1.35Å | Aromatic |
| C17 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | O3 | sing | 1.21Å | 1.41Å | Aromatic |
| N3 | C20 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 124.5° | 120.0° |
| O2 | C1 | C2 | 119.0° | 120.0° |
| O1 | C1 | C2 | 116.5° | 120.0° |
| C1 | O1 | H13 | 109.5° | 116.9° |
| C1 | C2 | C3 | 122.8° | 120.0° |
| C1 | C2 | C22 | 117.5° | 120.0° |
| C3 | C2 | C22 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H12 | 119.9° | 120.0° |
| C2 | C22 | C21 | 120.9° | 120.0° |
| C2 | C22 | H11 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | H2 | 120.3° | 120.0° |
| C4 | C3 | H12 | 119.9° | 120.0° |
| C22 | C21 | C5 | 120.2° | 120.0° |
| C22 | C21 | H10 | 119.9° | 120.0° |
| C21 | C22 | H11 | 119.6° | 120.0° |
| C4 | C5 | C21 | 119.9° | 120.0° |
| C4 | C5 | N1 | 123.5° | 120.0° |
| C5 | C4 | H2 | 120.3° | 120.0° |
| C21 | C5 | N1 | 116.6° | 120.0° |
| C5 | C21 | H10 | 119.9° | 120.0° |
| C5 | N1 | C6 | 123.9° | 120.0° |
| F1 | C15 | F3 | 105.5° | 109.5° |
| F1 | C15 | C14 | 111.9° | 109.5° |
| F1 | C15 | F2 | 106.6° | 109.4° |
| C12 | C13 | C14 | 121.3° | 120.1° |
| C13 | C12 | C11 | 120.2° | 120.3° |
| C13 | C12 | H5 | 119.9° | 119.8° |
| C12 | C13 | H6 | 119.3° | 120.0° |
| C13 | C14 | C15 | 119.1° | 120.1° |
| C13 | C14 | C9 | 119.0° | 119.8° |
| C14 | C13 | H6 | 119.4° | 119.9° |
| C12 | C11 | C10 | 119.0° | 120.1° |
| C12 | C11 | H4 | 120.5° | 120.0° |
| C11 | C12 | H5 | 119.9° | 119.8° |
| F3 | C15 | C14 | 113.2° | 109.5° |
| F3 | C15 | F2 | 106.7° | 109.5° |
| N1 | C6 | C7 | 118.7° | 120.0° |
| N1 | C6 | H3 | 120.7° | 120.1° |
| C6 | C7 | C8 | 130.8° | 128.7° |
| C6 | C7 | C16 | 121.8° | 128.7° |
| C7 | C6 | H3 | 120.6° | 120.0° |
| C14 | C15 | F2 | 112.5° | 109.5° |
| C15 | C14 | C9 | 122.0° | 120.1° |
| C14 | C9 | C10 | 118.4° | 119.8° |
| C14 | C9 | C8 | 121.7° | 120.1° |
| C11 | C10 | C9 | 122.1° | 119.8° |
| C11 | C10 | CL1 | 117.6° | 120.1° |
| C10 | C11 | H4 | 120.5° | 119.9° |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C9 | C10 | CL1 | 120.3° | 120.1° |
| C9 | C8 | C7 | 132.5° | 127.3° |
| C9 | C8 | N2 | 117.7° | 127.3° |
| C8 | C7 | C16 | 106.7° | 102.5° |
| C7 | C8 | N2 | 109.4° | 105.3° |
| C7 | C16 | C17 | 134.0° | 127.1° |
| C7 | C16 | O3 | 108.1° | 105.9° |
| C8 | N2 | O3 | 107.5° | 112.9° |
| C17 | C18 | C19 | 107.3° | 106.5° |
| C18 | C17 | C16 | 126.8° | 127.0° |
| C18 | C17 | C20 | 106.6° | 106.0° |
| C17 | C18 | H7 | 126.3° | 126.7° |
| C18 | C19 | N3 | 108.2° | 109.2° |
| C19 | C18 | H7 | 126.4° | 126.8° |
| C18 | C19 | H8 | 125.9° | 125.4° |
| C17 | C16 | O3 | 117.7° | 127.0° |
| C16 | C17 | C20 | 126.5° | 127.0° |
| C16 | O3 | N2 | 108.2° | 113.4° |
| C17 | C20 | N3 | 108.2° | 108.1° |
| C17 | C20 | H9 | 125.9° | 126.0° |
| C19 | N3 | C20 | 109.6° | 110.2° |
| C19 | N3 | H1 | 125.2° | 124.9° |
| N3 | C19 | H8 | 125.9° | 125.5° |
| C20 | N3 | H1 | 125.2° | 124.9° |
| N3 | C20 | H9 | 125.9° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 178.8° | 179.9° |
| O2 | C1 | C2 | C3 | 8.4° | 0.0° |
| O2 | C1 | C2 | C22 | 171.8° | 179.7° |
| O2 | C1 | O1 | H13 | 0.0° | 0.1° |
| O1 | C1 | C2 | C3 | 172.8° | 180.0° |
| O1 | C1 | C2 | C22 | 7.1° | 0.3° |
| C1 | C2 | C3 | C22 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 179.7° |
| C1 | C2 | C22 | C21 | 179.8° | 179.7° |
| C1 | C2 | C22 | H11 | 0.2° | 0.3° |
| C1 | C2 | C3 | H12 | 0.1° | 0.3° |
| C2 | C1 | O1 | H13 | 178.8° | 180.0° |
| C2 | C3 | C4 | H12 | 180.0° | 179.9° |
| C3 | C2 | C22 | C21 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 179.8° | 180.0° |
| C3 | C2 | C22 | H11 | 179.9° | 180.0° |
| C22 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C22 | C21 | H11 | 180.0° | 180.0° |
| C2 | C22 | C21 | C5 | 0.0° | 0.0° |
| C2 | C22 | C21 | H10 | 180.0° | 180.0° |
| C22 | C2 | C3 | H12 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C21 | 0.2° | 0.0° |
| C3 | C4 | C5 | N1 | 179.6° | 180.0° |
| C22 | C21 | C5 | C4 | 0.1° | 0.0° |
| C22 | C21 | C5 | H10 | 180.0° | 179.9° |
| C22 | C21 | C5 | N1 | 179.7° | 180.0° |
| C4 | C5 | C21 | N1 | 179.8° | 180.0° |
| C4 | C5 | N1 | C6 | 19.0° | 135.0° |
| C4 | C5 | C21 | H10 | 179.9° | 180.0° |
| C5 | C4 | C3 | H12 | 179.8° | 180.0° |
| C21 | C5 | N1 | C6 | 161.2° | 45.0° |
| C21 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C21 | C22 | H11 | 180.0° | 180.0° |
| C5 | N1 | C6 | C7 | 174.6° | 180.0° |
| N1 | C5 | C4 | H2 | 0.4° | 0.0° |
| C5 | N1 | C6 | H3 | 5.4° | 0.0° |
| N1 | C5 | C21 | H10 | 0.3° | 0.1° |
| F1 | C15 | C14 | C13 | 13.9° | 120.0° |
| F1 | C15 | F3 | C14 | 122.6° | 120.1° |
| F1 | C15 | F3 | F2 | 113.2° | 119.9° |
| F1 | C15 | C14 | F2 | 120.0° | 119.9° |
| F1 | C15 | C14 | C9 | 166.3° | 60.1° |
| C12 | C13 | C14 | H6 | 180.0° | 179.1° |
| C13 | C12 | C11 | H5 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 180.0° | 179.4° |
| C12 | C13 | C14 | C9 | 0.2° | 0.6° |
| C13 | C12 | C11 | C10 | 0.3° | 0.6° |
| C13 | C12 | C11 | H4 | 179.7° | 179.5° |
| C14 | C13 | C12 | C11 | 0.9° | 0.9° |
| C13 | C14 | C15 | F3 | 132.9° | 120.0° |
| C13 | C14 | C15 | C9 | 179.7° | 180.0° |
| C13 | C14 | C15 | F2 | 106.0° | 0.0° |
| C13 | C14 | C9 | C10 | 1.0° | 0.0° |
| C13 | C14 | C9 | C8 | 177.9° | 179.7° |
| C14 | C13 | C12 | H5 | 179.1° | 179.7° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.0° |
| C12 | C11 | C10 | CL1 | 179.5° | 180.0° |
| C11 | C12 | C13 | H6 | 179.1° | 179.9° |
| F3 | C15 | C14 | F2 | 121.1° | 120.0° |
| F3 | C15 | C14 | C9 | 47.4° | 60.0° |
| N1 | C6 | C7 | H3 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 89.0° | 5.4° |
| N1 | C6 | C7 | C16 | 101.5° | 174.6° |
| C6 | C7 | C8 | C9 | 13.4° | 0.1° |
| C6 | C7 | C8 | C16 | 170.7° | 179.9° |
| C6 | C7 | C8 | N2 | 172.9° | 179.9° |
| C6 | C7 | C16 | C17 | 9.7° | 0.1° |
| C6 | C7 | C16 | O3 | 173.6° | 179.8° |
| C15 | C14 | C9 | C10 | 178.8° | 180.0° |
| C15 | C14 | C9 | C8 | 1.8° | 0.2° |
| C15 | C14 | C13 | H6 | 0.0° | 0.4° |
| F2 | C15 | C14 | C9 | 73.7° | 180.0° |
| C14 | C9 | C10 | C11 | 1.6° | 0.3° |
| C14 | C9 | C10 | C8 | 177.0° | 179.8° |
| C14 | C9 | C10 | CL1 | 179.9° | 179.8° |
| C14 | C9 | C8 | C7 | 106.5° | 120.9° |
| C14 | C9 | C8 | N2 | 80.3° | 59.1° |
| C9 | C14 | C13 | H6 | 179.7° | 179.7° |
| C11 | C10 | C9 | CL1 | 178.5° | 180.0° |
| C11 | C10 | C9 | C8 | 178.6° | 179.9° |
| C10 | C11 | C12 | H5 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 76.5° | 58.9° |
| C10 | C9 | C8 | N2 | 96.7° | 121.1° |
| C9 | C10 | C11 | H4 | 179.0° | 180.0° |
| C8 | C9 | C10 | CL1 | 2.9° | 0.0° |
| C9 | C8 | C7 | N2 | 173.6° | 180.0° |
| C9 | C8 | C7 | C16 | 175.8° | 180.0° |
| C9 | C8 | N2 | O3 | 176.3° | 179.7° |
| CL1 | C10 | C11 | H4 | 0.5° | 0.0° |
| C8 | C7 | C16 | C17 | 178.6° | 180.0° |
| C8 | C7 | C16 | O3 | 1.9° | 0.3° |
| C7 | C8 | N2 | O3 | 1.6° | 0.3° |
| C8 | C7 | C6 | H3 | 91.0° | 174.6° |
| C16 | C7 | C8 | N2 | 2.2° | 0.0° |
| C7 | C16 | C17 | C18 | 15.3° | 5.4° |
| C7 | C16 | C17 | O3 | 176.5° | 179.7° |
| C7 | C16 | C17 | C20 | 168.8° | 174.2° |
| C7 | C16 | O3 | N2 | 0.9° | 0.5° |
| C16 | C7 | C6 | H3 | 78.5° | 5.5° |
| C8 | N2 | O3 | C16 | 0.5° | 0.5° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C18 | C17 | C16 | C20 | 175.9° | 179.6° |
| C18 | C17 | C16 | O3 | 161.2° | 174.9° |
| C17 | C18 | C19 | N3 | 1.3° | 0.2° |
| C18 | C17 | C20 | N3 | 1.5° | 0.4° |
| C17 | C18 | C19 | H8 | 178.7° | 179.8° |
| C18 | C17 | C20 | H9 | 178.5° | 179.6° |
| C19 | C18 | C17 | C16 | 178.3° | 180.0° |
| C19 | C18 | C17 | C20 | 1.7° | 0.4° |
| C18 | C19 | N3 | H8 | 180.0° | 180.0° |
| C18 | C19 | N3 | C20 | 0.4° | 0.0° |
| C18 | C19 | N3 | H1 | 179.7° | 179.8° |
| C17 | C16 | O3 | N2 | 178.2° | 179.8° |
| C16 | C17 | C20 | N3 | 178.1° | 180.0° |
| C16 | C17 | C18 | H7 | 1.7° | 0.1° |
| C16 | C17 | C20 | H9 | 1.9° | 0.1° |
| O3 | C16 | C17 | C20 | 14.8° | 5.5° |
| C17 | C20 | N3 | C19 | 0.7° | 0.2° |
| C17 | C20 | N3 | H9 | 180.0° | 179.9° |
| C17 | C20 | N3 | H1 | 179.2° | 180.0° |
| C20 | C17 | C18 | H7 | 178.3° | 179.5° |
| C19 | N3 | C20 | H1 | 180.0° | 179.8° |
| N3 | C19 | C18 | H7 | 178.7° | 179.6° |
| C19 | N3 | C20 | H9 | 179.3° | 179.7° |
| C20 | N3 | C19 | H8 | 179.6° | 180.0° |
| H1 | N3 | C19 | H8 | 0.4° | 0.2° |
| H1 | N3 | C20 | H9 | 0.8° | 0.1° |
| H2 | C4 | C3 | H12 | 0.2° | 0.1° |
| H4 | C11 | C12 | H5 | 0.3° | 0.0° |
| H5 | C12 | C13 | H6 | 0.9° | 0.6° |
| H7 | C18 | C19 | H8 | 1.3° | 0.3° |
| H10 | C21 | C22 | H11 | 0.0° | 0.1° |
