A1B9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C15 | sing | 1.74Å | 1.75Å | |
| C19 | C18 | sing | 1.53Å | 1.49Å | |
| C19 | C20 | sing | 1.53Å | 1.47Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| C18 | C20 | sing | 1.53Å | 1.49Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C4 | sing | 1.51Å | 1.53Å | |
| F1 | C3 | sing | 1.40Å | 1.36Å | |
| C3 | F2 | sing | 1.40Å | 1.36Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C4 | C1 | sing | 1.51Å | 1.54Å | |
| C4 | N2 | sing | 1.47Å | 1.44Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N2 | C5 | sing | 1.40Å | 1.39Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | N3 | sing | 1.48Å | 1.47Å | |
| C12 | N3 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C15 | C16 | 118.0° | 120.0° |
| CL1 | C15 | C14 | 121.2° | 120.0° |
| C18 | C19 | C20 | 60.6° | 60.0° |
| C19 | C18 | C17 | 121.5° | 117.4° |
| C19 | C18 | C20 | 59.0° | 60.0° |
| C19 | C18 | H21 | 114.3° | 117.5° |
| C18 | C19 | H22 | 119.9° | 117.5° |
| C18 | C19 | H23 | 119.9° | 117.5° |
| C19 | C20 | C18 | 60.4° | 60.0° |
| C19 | C20 | H8 | 119.9° | 117.5° |
| C19 | C20 | H9 | 119.9° | 117.5° |
| C20 | C19 | H22 | 119.9° | 117.5° |
| C20 | C19 | H23 | 119.9° | 117.5° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C15 | C16 | H20 | 119.9° | 120.0° |
| C16 | C17 | C18 | 121.8° | 120.1° |
| C16 | C17 | C21 | 118.5° | 120.0° |
| C17 | C16 | H20 | 119.9° | 120.0° |
| C17 | C18 | C20 | 122.2° | 117.5° |
| C18 | C17 | C21 | 119.4° | 120.0° |
| C17 | C18 | H21 | 114.4° | 115.6° |
| C18 | C20 | H8 | 119.9° | 117.5° |
| C18 | C20 | H9 | 119.9° | 117.5° |
| C20 | C18 | H21 | 114.3° | 117.5° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C15 | C14 | H19 | 120.0° | 120.0° |
| C17 | C21 | C13 | 122.0° | 120.1° |
| C17 | C21 | H10 | 119.0° | 120.0° |
| C14 | C13 | C21 | 118.2° | 120.0° |
| C14 | C13 | C4 | 125.1° | 120.0° |
| C13 | C14 | H19 | 120.0° | 120.0° |
| C21 | C13 | C4 | 116.5° | 120.0° |
| C13 | C21 | H10 | 119.0° | 119.9° |
| C13 | C4 | C1 | 109.9° | 109.5° |
| C13 | C4 | N2 | 115.2° | 109.5° |
| C13 | C4 | H4 | 105.9° | 109.5° |
| F1 | C3 | F2 | 105.5° | 109.4° |
| F1 | C3 | C2 | 112.3° | 109.5° |
| F1 | C3 | H13 | 110.2° | 109.4° |
| F2 | C3 | C2 | 110.6° | 109.5° |
| F2 | C3 | H13 | 110.2° | 109.5° |
| C3 | C2 | N1 | 112.5° | 109.5° |
| C3 | C2 | H11 | 108.7° | 109.5° |
| C3 | C2 | H12 | 108.7° | 109.5° |
| C2 | C3 | H13 | 108.1° | 109.5° |
| O1 | C1 | C4 | 121.4° | 120.0° |
| O1 | C1 | N1 | 122.9° | 120.0° |
| C1 | C4 | N2 | 112.4° | 109.5° |
| C4 | C1 | N1 | 115.5° | 120.0° |
| C1 | C4 | H4 | 105.8° | 109.4° |
| C4 | N2 | C5 | 123.3° | 120.0° |
| N2 | C4 | H4 | 106.9° | 109.5° |
| C4 | N2 | H14 | 105.9° | 120.0° |
| C1 | N1 | C2 | 124.1° | 120.0° |
| C1 | N1 | H1 | 118.0° | 120.0° |
| N2 | C5 | C10 | 119.4° | 120.1° |
| N2 | C5 | C6 | 119.4° | 120.1° |
| C5 | N2 | H14 | 105.9° | 120.0° |
| C2 | N1 | H1 | 118.0° | 120.0° |
| N1 | C2 | H11 | 108.7° | 109.4° |
| N1 | C2 | H12 | 108.7° | 109.5° |
| C10 | C5 | C6 | 120.7° | 119.8° |
| C5 | C10 | C9 | 118.5° | 120.0° |
| C5 | C10 | H7 | 120.7° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C10 | C9 | C8 | 120.6° | 120.1° |
| C10 | C9 | C11 | 129.3° | 131.7° |
| C9 | C10 | H7 | 120.8° | 120.1° |
| C6 | C7 | C8 | 119.1° | 120.1° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | H6 | 120.4° | 120.0° |
| C8 | C9 | C11 | 110.1° | 108.2° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C9 | C8 | C12 | 109.6° | 108.3° |
| C9 | C11 | N3 | 102.4° | 105.7° |
| C9 | C11 | H15 | 111.2° | 110.2° |
| C9 | C11 | H16 | 111.2° | 110.3° |
| C7 | C8 | C12 | 129.2° | 131.7° |
| C8 | C7 | H6 | 120.5° | 119.9° |
| C8 | C12 | N3 | 102.3° | 105.7° |
| C8 | C12 | H17 | 111.2° | 110.2° |
| C8 | C12 | H18 | 111.2° | 110.2° |
| C11 | N3 | C12 | 109.9° | 103.9° |
| C11 | N3 | H2 | 109.4° | 111.0° |
| N3 | C11 | H15 | 111.2° | 110.2° |
| N3 | C11 | H16 | 111.2° | 110.2° |
| C12 | N3 | H2 | 109.4° | 111.0° |
| N3 | C12 | H17 | 111.2° | 110.2° |
| N3 | C12 | H18 | 111.2° | 110.2° |
| H8 | C20 | H9 | 109.5° | 115.6° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 110.2° |
| H17 | C12 | H18 | 109.5° | 110.3° |
| H22 | C19 | H23 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C15 | C16 | C14 | 178.7° | 179.9° |
| CL1 | C15 | C16 | C17 | 178.1° | 179.8° |
| CL1 | C15 | C14 | C13 | 179.2° | 179.9° |
| CL1 | C15 | C14 | H19 | 0.8° | 0.0° |
| CL1 | C15 | C16 | H20 | 1.9° | 0.1° |
| C18 | C19 | C20 | H22 | 109.6° | 107.5° |
| C18 | C19 | C20 | H23 | 109.6° | 107.5° |
| C19 | C18 | C17 | C16 | 105.2° | 8.6° |
| C19 | C18 | C17 | C20 | 70.9° | 68.6° |
| C19 | C18 | C17 | H21 | 144.0° | 145.7° |
| C19 | C18 | C20 | H21 | 104.8° | 107.5° |
| C19 | C18 | C17 | C21 | 67.8° | 171.4° |
| C18 | C19 | C20 | H8 | 109.6° | 107.5° |
| C18 | C19 | C20 | H9 | 109.6° | 107.5° |
| C18 | C19 | H22 | H23 | 144.4° | 145.7° |
| C19 | C20 | H8 | H9 | 144.5° | 145.7° |
| C20 | C19 | H22 | H23 | 144.4° | 145.7° |
| C15 | C16 | C17 | H20 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 177.5° | 179.7° |
| C15 | C16 | C17 | C21 | 4.4° | 0.2° |
| C16 | C15 | C14 | C13 | 2.1° | 0.0° |
| C16 | C15 | C14 | H19 | 177.9° | 180.0° |
| C16 | C17 | C18 | C21 | 173.0° | 180.0° |
| C16 | C17 | C18 | C20 | 176.1° | 60.0° |
| C17 | C16 | C15 | C14 | 0.6° | 0.3° |
| C16 | C17 | C21 | C13 | 5.9° | 0.1° |
| C16 | C17 | C21 | H10 | 174.1° | 180.0° |
| C16 | C17 | C18 | H21 | 38.8° | 154.3° |
| C17 | C18 | C20 | H21 | 145.1° | 145.1° |
| C18 | C17 | C21 | C13 | 179.1° | 180.0° |
| C17 | C18 | C20 | H8 | 0.5° | 145.1° |
| C17 | C18 | C20 | H9 | 140.4° | 0.0° |
| C18 | C17 | C21 | H10 | 0.9° | 0.0° |
| C18 | C17 | C16 | H20 | 2.5° | 0.0° |
| C17 | C18 | C19 | H22 | 1.5° | 145.0° |
| C17 | C18 | C19 | H23 | 139.2° | 0.0° |
| C20 | C18 | C17 | C21 | 3.1° | 120.0° |
| C18 | C20 | H8 | H9 | 144.5° | 145.7° |
| C15 | C14 | C13 | H19 | 180.0° | 180.0° |
| C15 | C14 | C13 | C21 | 0.8° | 0.3° |
| C15 | C14 | C13 | C4 | 174.3° | 180.0° |
| C14 | C15 | C16 | H20 | 179.4° | 180.0° |
| C17 | C21 | C13 | C14 | 3.3° | 0.3° |
| C17 | C21 | C13 | H10 | 180.0° | 180.0° |
| C17 | C21 | C13 | C4 | 178.8° | 180.0° |
| C21 | C17 | C16 | H20 | 175.5° | 180.0° |
| C21 | C17 | C18 | H21 | 148.2° | 25.7° |
| C14 | C13 | C21 | C4 | 175.5° | 179.7° |
| C14 | C13 | C4 | C1 | 76.9° | 79.7° |
| C14 | C13 | C4 | N2 | 51.3° | 40.3° |
| C14 | C13 | C4 | H4 | 169.2° | 160.3° |
| C14 | C13 | C21 | H10 | 176.7° | 179.7° |
| C21 | C13 | C4 | C1 | 98.3° | 100.0° |
| C21 | C13 | C4 | N2 | 133.5° | 140.0° |
| C21 | C13 | C4 | H4 | 15.6° | 20.0° |
| C21 | C13 | C14 | H19 | 179.2° | 179.7° |
| C13 | C4 | C1 | O1 | 50.5° | 120.0° |
| C13 | C4 | C1 | N2 | 129.8° | 120.0° |
| C13 | C4 | C1 | H4 | 114.0° | 120.0° |
| C13 | C4 | N2 | H4 | 117.4° | 120.1° |
| C13 | C4 | C1 | N1 | 133.2° | 60.0° |
| C13 | C4 | N2 | C5 | 173.0° | 155.0° |
| C4 | C13 | C21 | H10 | 1.2° | 0.0° |
| C13 | C4 | N2 | H14 | 51.1° | 25.0° |
| C4 | C13 | C14 | H19 | 5.7° | 0.0° |
| F1 | C3 | F2 | C2 | 121.6° | 120.0° |
| F1 | C3 | F2 | H13 | 119.0° | 119.9° |
| F1 | C3 | C2 | H13 | 121.8° | 120.0° |
| F1 | C3 | C2 | N1 | 24.7° | 60.0° |
| F1 | C3 | C2 | H11 | 95.7° | 179.9° |
| F1 | C3 | C2 | H12 | 145.2° | 60.0° |
| F2 | C3 | C2 | H13 | 120.7° | 120.0° |
| F2 | C3 | C2 | N1 | 142.2° | 60.0° |
| F2 | C3 | C2 | H11 | 21.8° | 60.0° |
| F2 | C3 | C2 | H12 | 97.3° | 180.0° |
| C3 | C2 | N1 | C1 | 63.1° | 179.7° |
| C3 | C2 | N1 | H11 | 120.5° | 120.0° |
| C3 | C2 | N1 | H12 | 120.5° | 120.0° |
| C3 | C2 | N1 | H1 | 116.9° | 0.0° |
| C3 | C2 | H11 | H12 | 118.6° | 120.0° |
| O1 | C1 | C4 | N1 | 176.3° | 180.0° |
| O1 | C1 | C4 | N2 | 79.3° | 0.0° |
| O1 | C1 | N1 | C2 | 136.7° | 0.3° |
| O1 | C1 | N1 | H1 | 43.3° | 180.0° |
| O1 | C1 | C4 | H4 | 164.5° | 120.0° |
| C1 | C4 | N2 | H4 | 115.6° | 119.9° |
| C1 | C4 | N2 | C5 | 60.0° | 85.0° |
| C4 | C1 | N1 | C2 | 47.1° | 179.7° |
| C4 | C1 | N1 | H1 | 132.9° | 0.0° |
| C1 | C4 | N2 | H14 | 178.1° | 95.0° |
| N2 | C4 | C1 | N1 | 97.0° | 180.0° |
| C4 | N2 | C5 | H14 | 121.9° | 180.0° |
| C4 | N2 | C5 | C10 | 90.8° | 180.0° |
| C4 | N2 | C5 | C6 | 96.3° | 0.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| N1 | C1 | C4 | H4 | 19.2° | 60.0° |
| C1 | N1 | C2 | H11 | 176.4° | 60.3° |
| C1 | N1 | C2 | H12 | 57.4° | 59.7° |
| N2 | C5 | C10 | C6 | 172.7° | 180.0° |
| N2 | C5 | C10 | C9 | 176.4° | 180.0° |
| N2 | C5 | C6 | C7 | 176.1° | 179.9° |
| C5 | N2 | C4 | H4 | 55.6° | 34.9° |
| N2 | C5 | C6 | H5 | 3.9° | 0.1° |
| N2 | C5 | C10 | H7 | 3.6° | 0.0° |
| N1 | C2 | H11 | H12 | 118.6° | 120.0° |
| N1 | C2 | C3 | H13 | 97.1° | 180.0° |
| C5 | C10 | C9 | H7 | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 3.4° | 0.1° |
| C5 | C10 | C9 | C8 | 0.8° | 0.1° |
| C5 | C10 | C9 | C11 | 179.3° | 179.9° |
| C10 | C5 | C6 | H5 | 176.6° | 180.0° |
| C10 | C5 | N2 | H14 | 147.3° | 0.0° |
| C6 | C5 | C10 | C9 | 3.7° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| C6 | C5 | C10 | H7 | 176.3° | 180.0° |
| C6 | C5 | N2 | H14 | 25.6° | 179.9° |
| C10 | C9 | C8 | C11 | 178.8° | 179.9° |
| C10 | C9 | C8 | C7 | 2.5° | 0.1° |
| C10 | C9 | C8 | C12 | 176.6° | 179.9° |
| C10 | C9 | C11 | N3 | 168.9° | 162.4° |
| C10 | C9 | C11 | H15 | 72.2° | 43.4° |
| C10 | C9 | C11 | H16 | 50.1° | 78.5° |
| C6 | C7 | C8 | C9 | 2.9° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C12 | 175.6° | 180.0° |
| C9 | C8 | C7 | C12 | 172.8° | 180.0° |
| C8 | C9 | C11 | N3 | 12.4° | 17.5° |
| C9 | C8 | C12 | N3 | 15.9° | 17.5° |
| C9 | C8 | C7 | H6 | 177.1° | 180.0° |
| C8 | C9 | C10 | H7 | 179.2° | 179.9° |
| C8 | C9 | C11 | H15 | 106.4° | 136.5° |
| C8 | C9 | C11 | H16 | 131.3° | 101.6° |
| C9 | C8 | C12 | H17 | 134.7° | 101.4° |
| C9 | C8 | C12 | H18 | 103.0° | 136.6° |
| C11 | C9 | C8 | C7 | 176.3° | 180.0° |
| C11 | C9 | C8 | C12 | 2.2° | 0.0° |
| C9 | C11 | N3 | H15 | 118.9° | 119.1° |
| C9 | C11 | N3 | H16 | 118.9° | 119.1° |
| C9 | C11 | N3 | C12 | 22.9° | 27.6° |
| C9 | C11 | N3 | H2 | 143.0° | 147.0° |
| C11 | C9 | C10 | H7 | 0.7° | 0.1° |
| C9 | C11 | H15 | H16 | 123.3° | 121.9° |
| C7 | C8 | C12 | N3 | 170.7° | 162.5° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C7 | C8 | C12 | H17 | 51.9° | 78.6° |
| C7 | C8 | C12 | H18 | 70.4° | 43.4° |
| C8 | C12 | N3 | C11 | 24.2° | 27.6° |
| C8 | C12 | N3 | H17 | 118.9° | 119.0° |
| C8 | C12 | N3 | H18 | 118.8° | 119.0° |
| C8 | C12 | N3 | H2 | 144.2° | 147.0° |
| C12 | C8 | C7 | H6 | 4.4° | 0.0° |
| C8 | C12 | H17 | H18 | 123.3° | 121.9° |
| C11 | N3 | C12 | H2 | 120.0° | 119.4° |
| N3 | C11 | H15 | H16 | 123.2° | 121.8° |
| C11 | N3 | C12 | H17 | 143.1° | 91.4° |
| C11 | N3 | C12 | H18 | 94.6° | 146.6° |
| C12 | N3 | C11 | H15 | 95.9° | 146.7° |
| C12 | N3 | C11 | H16 | 141.8° | 91.5° |
| N3 | C12 | H17 | H18 | 123.3° | 121.9° |
| H1 | N1 | C2 | H11 | 3.5° | 120.0° |
| H1 | N1 | C2 | H12 | 122.6° | 120.0° |
| H2 | N3 | C11 | H15 | 24.1° | 93.9° |
| H2 | N3 | C11 | H16 | 98.1° | 27.9° |
| H2 | N3 | C12 | H17 | 96.9° | 28.0° |
| H2 | N3 | C12 | H18 | 25.4° | 94.0° |
| H4 | C4 | N2 | H14 | 66.3° | 145.0° |
| H5 | C6 | C7 | H6 | 0.0° | 0.1° |
| H8 | C20 | C18 | H21 | 145.6° | 0.0° |
| H8 | C20 | C19 | H22 | 0.0° | 0.0° |
| H8 | C20 | C19 | H23 | 140.8° | 145.0° |
| H9 | C20 | C18 | H21 | 4.8° | 145.0° |
| H9 | C20 | C19 | H22 | 140.8° | 145.0° |
| H9 | C20 | C19 | H23 | 0.0° | 0.0° |
| H11 | C2 | C3 | H13 | 142.5° | 60.1° |
| H12 | C2 | C3 | H13 | 23.4° | 60.0° |
| H21 | C18 | C19 | H22 | 145.6° | 0.0° |
| H21 | C18 | C19 | H23 | 4.8° | 145.0° |
