L9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C15 | doub | 1.22Å | 1.23Å | |
| C16 | N3 | sing | 1.47Å | 1.46Å | |
| C15 | N3 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.48Å | 1.51Å | |
| N3 | C17 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C21 | doub | 1.21Å | 1.22Å | |
| C20 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| F1 | C1 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.38Å | |
| C21 | N1 | sing | 1.34Å | 1.37Å | |
| C21 | C9 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C19 | N4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.43Å | |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.55Å | 1.52Å | |
| C8 | C7 | sing | 1.54Å | 1.51Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| N4 | H24 | sing | 1.01Å | 1.00Å | |
| N4 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | N3 | 121.4° | 120.0° |
| O1 | C15 | C14 | 118.9° | 120.0° |
| C16 | N3 | C15 | 117.9° | 120.0° |
| C16 | N3 | C17 | 116.9° | 120.0° |
| N3 | C16 | H4 | 109.5° | 109.5° |
| N3 | C16 | H5 | 109.4° | 109.4° |
| N3 | C16 | H6 | 109.4° | 109.5° |
| N3 | C15 | C14 | 119.3° | 120.0° |
| C15 | N3 | C17 | 125.0° | 120.0° |
| C15 | C14 | C13 | 121.3° | 120.1° |
| C15 | C14 | C20 | 119.2° | 120.1° |
| N3 | C17 | C18 | 115.4° | 109.4° |
| N3 | C17 | H7 | 107.9° | 109.5° |
| N3 | C17 | H8 | 108.0° | 109.5° |
| C13 | C14 | C20 | 119.5° | 119.8° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H3 | 119.9° | 120.0° |
| C14 | C20 | C10 | 120.5° | 119.8° |
| C14 | C20 | H14 | 119.7° | 120.1° |
| C13 | C12 | C11 | 120.3° | 120.2° |
| C13 | C12 | H2 | 119.8° | 119.9° |
| C12 | C13 | H3 | 119.8° | 120.0° |
| O2 | C21 | N1 | 126.4° | 124.9° |
| O2 | C21 | C9 | 126.4° | 125.0° |
| C20 | C10 | C11 | 119.3° | 120.0° |
| C20 | C10 | N2 | 119.6° | 120.0° |
| C10 | C20 | H14 | 119.7° | 120.1° |
| C3 | C2 | C1 | 118.2° | 120.1° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | H13 | 120.9° | 119.9° |
| C2 | C3 | H15 | 119.6° | 120.0° |
| C2 | C1 | F1 | 118.1° | 120.1° |
| C2 | C1 | C6 | 122.2° | 119.8° |
| C1 | C2 | H13 | 120.9° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.2° |
| C12 | C11 | H1 | 120.0° | 119.9° |
| C11 | C12 | H2 | 119.9° | 119.9° |
| C17 | C18 | C19 | 114.4° | 109.4° |
| C18 | C17 | H7 | 108.0° | 109.5° |
| C18 | C17 | H8 | 108.0° | 109.5° |
| C17 | C18 | H9 | 108.2° | 109.5° |
| C17 | C18 | H10 | 108.2° | 109.5° |
| F1 | C1 | C6 | 119.7° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C4 | C3 | H15 | 119.6° | 119.9° |
| C3 | C4 | H16 | 119.6° | 120.0° |
| C1 | C6 | C5 | 118.5° | 119.8° |
| C1 | C6 | N1 | 123.2° | 120.1° |
| C11 | C10 | N2 | 121.1° | 120.0° |
| C10 | C11 | H1 | 120.0° | 119.9° |
| C10 | N2 | C9 | 124.5° | 120.0° |
| C10 | N2 | H23 | 105.6° | 120.1° |
| N1 | C21 | C9 | 107.2° | 110.1° |
| C21 | N1 | C6 | 127.5° | 124.3° |
| C21 | N1 | C7 | 111.9° | 111.3° |
| C21 | C9 | N2 | 115.2° | 110.5° |
| C21 | C9 | C8 | 103.1° | 104.2° |
| C21 | C9 | H22 | 109.2° | 110.5° |
| C18 | C19 | N4 | 111.3° | 109.4° |
| C19 | C18 | H9 | 108.2° | 109.4° |
| C19 | C18 | H10 | 108.2° | 109.5° |
| C18 | C19 | H11 | 109.0° | 109.4° |
| C18 | C19 | H12 | 109.0° | 109.5° |
| N4 | C19 | H11 | 109.0° | 109.4° |
| N4 | C19 | H12 | 109.0° | 109.5° |
| C19 | N4 | H24 | 109.5° | 111.0° |
| C19 | N4 | H25 | 109.4° | 111.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H16 | 119.7° | 119.9° |
| C4 | C5 | H17 | 120.3° | 120.0° |
| C5 | C6 | N1 | 118.2° | 120.1° |
| C6 | C5 | H17 | 120.3° | 120.0° |
| C6 | N1 | C7 | 120.6° | 124.4° |
| N2 | C9 | C8 | 109.7° | 110.5° |
| N2 | C9 | H22 | 110.1° | 110.5° |
| C9 | N2 | H23 | 105.6° | 120.0° |
| N1 | C7 | C8 | 103.0° | 105.5° |
| N1 | C7 | H18 | 111.1° | 110.2° |
| N1 | C7 | H19 | 111.1° | 110.3° |
| C9 | C8 | C7 | 102.7° | 101.7° |
| C9 | C8 | H20 | 111.1° | 111.0° |
| C9 | C8 | H21 | 111.1° | 111.0° |
| C8 | C9 | H22 | 109.3° | 110.5° |
| C8 | C7 | H18 | 111.1° | 110.3° |
| C8 | C7 | H19 | 111.1° | 110.2° |
| C7 | C8 | H20 | 111.1° | 111.0° |
| C7 | C8 | H21 | 111.2° | 111.0° |
| H4 | C16 | H5 | 109.5° | 109.4° |
| H4 | C16 | H6 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.5° | 110.2° |
| H20 | C8 | H21 | 109.5° | 110.9° |
| H24 | N4 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | N3 | C16 | 52.8° | 175.2° |
| O1 | C15 | N3 | C14 | 173.4° | 180.0° |
| O1 | C15 | N3 | C17 | 121.9° | 4.8° |
| O1 | C15 | C14 | C13 | 127.7° | 140.7° |
| O1 | C15 | C14 | C20 | 52.1° | 39.0° |
| C16 | N3 | C15 | C17 | 174.7° | 180.0° |
| C16 | N3 | C15 | C14 | 120.6° | 4.9° |
| C16 | N3 | C17 | C18 | 109.3° | 90.0° |
| N3 | C16 | H4 | H5 | 120.0° | 119.9° |
| N3 | C16 | H4 | H6 | 120.0° | 120.0° |
| N3 | C16 | H5 | H6 | 120.0° | 120.0° |
| C16 | N3 | C17 | H7 | 129.9° | 150.0° |
| C16 | N3 | C17 | H8 | 11.6° | 30.0° |
| N3 | C15 | C14 | C13 | 45.9° | 39.3° |
| N3 | C15 | C14 | C20 | 134.3° | 141.0° |
| C15 | N3 | C17 | C18 | 76.0° | 90.0° |
| C15 | N3 | C16 | H4 | 180.0° | 85.8° |
| C15 | N3 | C16 | H5 | 60.0° | 154.3° |
| C15 | N3 | C16 | H6 | 60.0° | 34.3° |
| C15 | N3 | C17 | H7 | 44.9° | 30.0° |
| C15 | N3 | C17 | H8 | 163.1° | 150.0° |
| C14 | C15 | N3 | C17 | 64.7° | 175.2° |
| C15 | C14 | C13 | C20 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 179.2° | 180.0° |
| C15 | C14 | C20 | C10 | 179.9° | 179.8° |
| C15 | C14 | C13 | H3 | 0.8° | 0.0° |
| C15 | C14 | C20 | H14 | 0.1° | 0.3° |
| N3 | C17 | C18 | H7 | 120.9° | 120.0° |
| N3 | C17 | C18 | H8 | 120.9° | 120.0° |
| N3 | C17 | C18 | C19 | 64.4° | 180.0° |
| C17 | N3 | C16 | H4 | 4.9° | 94.2° |
| C17 | N3 | C16 | H5 | 115.1° | 25.7° |
| C17 | N3 | C16 | H6 | 124.9° | 145.7° |
| N3 | C17 | H7 | H8 | 117.3° | 120.0° |
| N3 | C17 | C18 | H9 | 56.4° | 60.1° |
| N3 | C17 | C18 | H10 | 174.9° | 60.0° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C13 | C14 | C20 | C10 | 0.1° | 0.6° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H2 | 179.8° | 180.0° |
| C13 | C14 | C20 | H14 | 179.9° | 180.0° |
| C20 | C14 | C13 | C12 | 0.7° | 0.3° |
| C14 | C20 | C10 | H14 | 180.0° | 179.4° |
| C14 | C20 | C10 | C11 | 1.1° | 0.6° |
| C14 | C20 | C10 | N2 | 179.0° | 179.7° |
| C20 | C14 | C13 | H3 | 179.3° | 179.7° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C13 | C12 | C11 | H1 | 179.1° | 179.9° |
| O2 | C21 | N1 | C9 | 178.2° | 179.7° |
| O2 | C21 | N1 | C6 | 4.6° | 0.1° |
| O2 | C21 | C9 | N2 | 42.5° | 44.8° |
| O2 | C21 | N1 | C7 | 176.7° | 179.9° |
| O2 | C21 | C9 | C8 | 162.0° | 163.4° |
| O2 | C21 | C9 | H22 | 81.9° | 77.9° |
| C20 | C10 | C11 | C12 | 1.6° | 0.3° |
| C20 | C10 | C11 | N2 | 177.8° | 179.7° |
| C20 | C10 | N2 | C9 | 33.7° | 179.7° |
| C20 | C10 | C11 | H1 | 178.4° | 179.8° |
| C20 | C10 | N2 | H23 | 155.7° | 0.3° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | F1 | 179.6° | 179.7° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.1° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H16 | 179.6° | 180.0° |
| C2 | C1 | F1 | C6 | 178.8° | 179.8° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C2 | C1 | C6 | N1 | 178.6° | 180.0° |
| C1 | C2 | C3 | H15 | 179.2° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.9° |
| C12 | C11 | C10 | N2 | 179.3° | 180.0° |
| C11 | C12 | C13 | H3 | 179.7° | 180.0° |
| C17 | C18 | C19 | H9 | 120.7° | 120.0° |
| C17 | C18 | C19 | H10 | 120.7° | 120.0° |
| C17 | C18 | C19 | N4 | 172.3° | 180.0° |
| C18 | C17 | H7 | H8 | 117.3° | 120.0° |
| C17 | C18 | H9 | H10 | 117.8° | 120.1° |
| C17 | C18 | C19 | H11 | 67.4° | 60.1° |
| C17 | C18 | C19 | H12 | 52.0° | 60.0° |
| F1 | C1 | C6 | C5 | 178.7° | 179.8° |
| F1 | C1 | C6 | N1 | 2.7° | 0.2° |
| F1 | C1 | C2 | H13 | 0.4° | 0.3° |
| C3 | C4 | C5 | H16 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.4° | 0.1° |
| C4 | C3 | C2 | H13 | 179.3° | 180.0° |
| C3 | C4 | C5 | H17 | 178.6° | 179.9° |
| C1 | C6 | N1 | C21 | 61.3° | 90.0° |
| C1 | C6 | C5 | C4 | 2.8° | 0.1° |
| C1 | C6 | C5 | N1 | 176.2° | 180.0° |
| C1 | C6 | N1 | C7 | 120.0° | 90.0° |
| C6 | C1 | C2 | H13 | 179.2° | 180.0° |
| C1 | C6 | C5 | H17 | 177.2° | 180.0° |
| C11 | C10 | N2 | C9 | 148.6° | 0.0° |
| C10 | C11 | C12 | H2 | 179.1° | 180.0° |
| C11 | C10 | C20 | H14 | 178.8° | 180.0° |
| C11 | C10 | N2 | H23 | 26.5° | 180.0° |
| C10 | N2 | C9 | C21 | 101.9° | 86.4° |
| C10 | N2 | C9 | H23 | 122.0° | 180.0° |
| C10 | N2 | C9 | C8 | 142.3° | 158.8° |
| N2 | C10 | C11 | H1 | 0.6° | 0.0° |
| N2 | C10 | C20 | H14 | 1.0° | 0.3° |
| C10 | N2 | C9 | H22 | 22.1° | 36.2° |
| C21 | N1 | C6 | C5 | 122.7° | 90.0° |
| C21 | N1 | C6 | C7 | 178.6° | 179.9° |
| N1 | C21 | C9 | N2 | 139.3° | 134.9° |
| N1 | C21 | C9 | C8 | 19.8° | 16.3° |
| C21 | N1 | C7 | C8 | 22.3° | 17.1° |
| C21 | N1 | C7 | H18 | 141.3° | 102.0° |
| C21 | N1 | C7 | H19 | 96.6° | 136.1° |
| N1 | C21 | C9 | H22 | 96.2° | 102.4° |
| C9 | C21 | N1 | C6 | 177.2° | 179.6° |
| C21 | C9 | N2 | C8 | 115.8° | 114.8° |
| C21 | C9 | N2 | H22 | 123.9° | 122.6° |
| C9 | C21 | N1 | C7 | 1.5° | 0.4° |
| C21 | C9 | C8 | H22 | 116.0° | 118.7° |
| C21 | C9 | C8 | C7 | 32.4° | 24.8° |
| C21 | C9 | C8 | H20 | 151.4° | 93.3° |
| C21 | C9 | C8 | H21 | 86.5° | 142.9° |
| C21 | C9 | N2 | H23 | 136.1° | 93.5° |
| C18 | C19 | N4 | H11 | 120.3° | 119.9° |
| C18 | C19 | N4 | H12 | 120.3° | 120.1° |
| C19 | C18 | C17 | H7 | 174.8° | 60.0° |
| C19 | C18 | C17 | H8 | 56.5° | 60.1° |
| C19 | C18 | H9 | H10 | 117.7° | 120.0° |
| C18 | C19 | H11 | H12 | 119.2° | 120.1° |
| C18 | C19 | N4 | H24 | 180.0° | 56.0° |
| C18 | C19 | N4 | H25 | 60.0° | 180.0° |
| N4 | C19 | C18 | H9 | 51.6° | 60.0° |
| N4 | C19 | C18 | H10 | 67.0° | 60.0° |
| N4 | C19 | H11 | H12 | 119.2° | 120.0° |
| C19 | N4 | H24 | H25 | 120.0° | 123.9° |
| C4 | C5 | C6 | H17 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.0° | 179.9° |
| C5 | C4 | C3 | H15 | 179.6° | 179.9° |
| C5 | C6 | N1 | C7 | 56.0° | 90.0° |
| C6 | C5 | C4 | H16 | 178.6° | 180.0° |
| C6 | N1 | C7 | C8 | 156.5° | 163.0° |
| N1 | C6 | C5 | H17 | 0.9° | 0.0° |
| C6 | N1 | C7 | H18 | 37.5° | 78.0° |
| C6 | N1 | C7 | H19 | 84.5° | 44.0° |
| N2 | C9 | C8 | H22 | 120.8° | 122.6° |
| N2 | C9 | C8 | C7 | 155.6° | 143.5° |
| N2 | C9 | C8 | H20 | 85.5° | 25.3° |
| N2 | C9 | C8 | H21 | 36.7° | 98.4° |
| N1 | C7 | C8 | C9 | 33.2° | 25.4° |
| N1 | C7 | C8 | H18 | 119.0° | 119.0° |
| N1 | C7 | C8 | H19 | 119.0° | 119.1° |
| N1 | C7 | H18 | H19 | 123.0° | 122.0° |
| N1 | C7 | C8 | H20 | 152.1° | 92.7° |
| N1 | C7 | C8 | H21 | 85.7° | 143.6° |
| C9 | C8 | C7 | H20 | 118.9° | 118.1° |
| C9 | C8 | C7 | H21 | 118.9° | 118.1° |
| C9 | C8 | C7 | H18 | 152.2° | 93.6° |
| C9 | C8 | C7 | H19 | 85.7° | 144.5° |
| C9 | C8 | H20 | H21 | 123.1° | 123.8° |
| C8 | C9 | N2 | H23 | 20.3° | 21.2° |
| C8 | C7 | H18 | H19 | 123.0° | 121.9° |
| C7 | C8 | H20 | H21 | 123.1° | 123.8° |
| C7 | C8 | C9 | H22 | 83.6° | 93.9° |
| H1 | C11 | C12 | H2 | 0.9° | 0.1° |
| H2 | C12 | C13 | H3 | 0.2° | 0.0° |
| H4 | C16 | H5 | H6 | 120.0° | 120.1° |
| H7 | C17 | C18 | H9 | 64.5° | 59.9° |
| H7 | C17 | C18 | H10 | 54.1° | 180.0° |
| H8 | C17 | C18 | H9 | 177.3° | 180.0° |
| H8 | C17 | C18 | H10 | 64.2° | 59.9° |
| H9 | C18 | C19 | H11 | 171.8° | 180.0° |
| H9 | C18 | C19 | H12 | 68.7° | 60.0° |
| H10 | C18 | C19 | H11 | 53.3° | 60.0° |
| H10 | C18 | C19 | H12 | 172.8° | 180.0° |
| H11 | C19 | N4 | H24 | 59.7° | 63.9° |
| H11 | C19 | N4 | H25 | 179.7° | 60.0° |
| H12 | C19 | N4 | H24 | 59.7° | 176.1° |
| H12 | C19 | N4 | H25 | 60.3° | 60.0° |
| H13 | C2 | C3 | H15 | 0.7° | 0.0° |
| H15 | C3 | C4 | H16 | 0.5° | 0.0° |
| H16 | C4 | C5 | H17 | 1.4° | 0.0° |
| H18 | C7 | C8 | H20 | 88.9° | 148.3° |
| H18 | C7 | C8 | H21 | 33.3° | 24.5° |
| H19 | C7 | C8 | H20 | 33.2° | 26.4° |
| H19 | C7 | C8 | H21 | 155.3° | 97.4° |
| H20 | C8 | C9 | H22 | 35.3° | 148.0° |
| H21 | C8 | C9 | H22 | 157.5° | 24.2° |
| H22 | C9 | N2 | H23 | 99.9° | 143.8° |
