JEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N3 | sing | 1.47Å | 1.47Å | |
| C19 | C16 | sing | 1.51Å | 1.53Å | |
| C20 | N3 | sing | 1.47Å | 1.46Å | |
| C21 | N3 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.48Å | |
| C13 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C9 | sing | 1.48Å | 1.47Å | |
| N2 | C9 | sing | 1.37Å | 1.45Å | |
| N2 | C10 | sing | 1.35Å | 1.39Å | |
| C9 | C8 | doub | 1.36Å | 1.36Å | |
| C10 | O2 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | sing | 1.40Å | 1.49Å | |
| CL1 | C22 | sing | 1.74Å | 1.72Å | |
| C8 | C7 | sing | 1.40Å | 1.42Å | |
| C11 | C7 | doub | 1.41Å | 1.35Å | Aromatic |
| C11 | C6 | sing | 1.47Å | 1.41Å | Aromatic |
| C7 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C22 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C6 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C19 | C16 | 113.1° | 109.5° |
| C19 | N3 | C20 | 111.5° | 111.0° |
| C19 | N3 | C21 | 111.4° | 111.0° |
| N3 | C19 | H11 | 108.6° | 109.4° |
| N3 | C19 | H12 | 108.5° | 109.4° |
| C19 | C16 | C15 | 120.1° | 119.8° |
| C19 | C16 | C17 | 120.0° | 119.8° |
| C16 | C19 | H11 | 108.6° | 109.5° |
| C16 | C19 | H12 | 108.6° | 109.5° |
| C20 | N3 | C21 | 107.4° | 111.0° |
| N3 | C20 | H13 | 109.5° | 109.5° |
| N3 | C20 | H14 | 109.5° | 109.5° |
| N3 | C20 | H15 | 109.5° | 109.5° |
| N3 | C21 | H16 | 109.5° | 109.5° |
| N3 | C21 | H17 | 109.5° | 109.5° |
| N3 | C21 | H18 | 109.5° | 109.5° |
| C16 | C15 | C14 | 120.7° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.3° |
| C16 | C15 | H8 | 119.6° | 119.9° |
| C15 | C14 | C13 | 118.9° | 119.9° |
| C15 | C14 | H7 | 120.6° | 120.0° |
| C14 | C15 | H8 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.4° | 120.1° |
| C16 | C17 | H9 | 120.3° | 119.9° |
| C14 | C13 | C18 | 120.5° | 119.7° |
| C14 | C13 | C9 | 121.2° | 120.2° |
| C13 | C14 | H7 | 120.5° | 120.1° |
| C17 | C18 | C13 | 120.6° | 119.9° |
| C18 | C17 | H9 | 120.3° | 119.9° |
| C17 | C18 | H10 | 119.7° | 120.0° |
| C12 | N2 | C9 | 120.2° | 119.5° |
| C12 | N2 | C10 | 117.6° | 119.5° |
| N2 | C12 | H4 | 109.5° | 109.4° |
| N2 | C12 | H5 | 109.5° | 109.5° |
| N2 | C12 | H6 | 109.4° | 109.4° |
| C18 | C13 | C9 | 118.2° | 120.1° |
| C13 | C18 | H10 | 119.7° | 120.1° |
| C13 | C9 | N2 | 124.2° | 119.3° |
| C13 | C9 | C8 | 115.4° | 119.3° |
| C9 | N2 | C10 | 122.1° | 121.0° |
| N2 | C9 | C8 | 120.1° | 121.5° |
| N2 | C10 | O2 | 126.8° | 120.3° |
| N2 | C10 | C11 | 114.5° | 119.4° |
| C9 | C8 | C7 | 120.3° | 119.5° |
| C9 | C8 | H20 | 119.9° | 120.2° |
| O2 | C10 | C11 | 118.7° | 120.3° |
| C10 | C11 | C7 | 123.0° | 119.9° |
| C10 | C11 | C6 | 130.7° | 137.0° |
| CL1 | C22 | C1 | 117.4° | 120.1° |
| CL1 | C22 | C5 | 120.9° | 120.1° |
| C8 | C7 | C11 | 119.9° | 118.6° |
| C8 | C7 | O1 | 128.1° | 135.7° |
| C7 | C8 | H20 | 119.8° | 120.3° |
| C7 | C11 | C6 | 106.3° | 103.1° |
| C11 | C7 | O1 | 112.1° | 105.7° |
| C11 | C6 | C5 | 130.1° | 127.5° |
| C11 | C6 | N1 | 107.6° | 105.1° |
| C7 | O1 | N1 | 104.3° | 113.1° |
| C1 | C22 | C5 | 121.6° | 119.8° |
| C22 | C1 | C2 | 118.5° | 120.1° |
| C22 | C1 | H1 | 120.8° | 119.9° |
| C22 | C5 | C6 | 121.9° | 120.1° |
| C22 | C5 | C4 | 119.1° | 119.7° |
| O1 | N1 | C6 | 109.8° | 113.0° |
| C1 | C2 | C3 | 120.3° | 120.3° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C1 | C2 | H2 | 119.8° | 119.8° |
| C5 | C6 | N1 | 122.3° | 127.4° |
| C6 | C5 | C4 | 119.0° | 120.2° |
| C5 | C4 | C3 | 119.3° | 119.9° |
| C5 | C4 | H19 | 120.3° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.2° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | H3 | 119.5° | 119.9° |
| C4 | C3 | H3 | 119.5° | 119.9° |
| C3 | C4 | H19 | 120.4° | 120.1° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.4° |
| H16 | C21 | H18 | 109.4° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C19 | C16 | H11 | 120.6° | 120.0° |
| N3 | C19 | C16 | H12 | 120.5° | 120.0° |
| C19 | N3 | C20 | C21 | 122.3° | 124.0° |
| N3 | C19 | C16 | C15 | 88.5° | 90.0° |
| N3 | C19 | C16 | C17 | 89.1° | 90.0° |
| N3 | C19 | H11 | H12 | 118.3° | 119.9° |
| C19 | N3 | C20 | H13 | 180.0° | 60.0° |
| C19 | N3 | C20 | H14 | 60.0° | 180.0° |
| C19 | N3 | C20 | H15 | 60.0° | 60.0° |
| C19 | N3 | C21 | H16 | 180.0° | 60.0° |
| C19 | N3 | C21 | H17 | 60.0° | 180.0° |
| C19 | N3 | C21 | H18 | 60.0° | 60.0° |
| C16 | C19 | N3 | C20 | 90.2° | 170.0° |
| C16 | C19 | N3 | C21 | 149.8° | 66.0° |
| C19 | C16 | C15 | C17 | 177.6° | 180.0° |
| C19 | C16 | C15 | C14 | 178.7° | 180.0° |
| C19 | C16 | C17 | C18 | 178.6° | 180.0° |
| C19 | C16 | C15 | H8 | 1.3° | 0.1° |
| C19 | C16 | C17 | H9 | 1.4° | 0.0° |
| C16 | C19 | H11 | H12 | 118.4° | 120.0° |
| C20 | N3 | C19 | H11 | 149.2° | 50.0° |
| C20 | N3 | C19 | H12 | 30.3° | 70.0° |
| N3 | C20 | H13 | H14 | 120.0° | 120.0° |
| N3 | C20 | H13 | H15 | 120.0° | 120.0° |
| N3 | C20 | H14 | H15 | 120.0° | 120.0° |
| C20 | N3 | C21 | H16 | 57.7° | 176.0° |
| C20 | N3 | C21 | H17 | 62.3° | 56.1° |
| C20 | N3 | C21 | H18 | 177.7° | 63.9° |
| C21 | N3 | C19 | H11 | 29.2° | 173.9° |
| C21 | N3 | C19 | H12 | 89.7° | 54.0° |
| C21 | N3 | C20 | H13 | 57.7° | 63.9° |
| C21 | N3 | C20 | H14 | 177.7° | 56.1° |
| C21 | N3 | C20 | H15 | 62.3° | 176.0° |
| N3 | C21 | H16 | H17 | 120.0° | 120.0° |
| N3 | C21 | H16 | H18 | 120.0° | 120.0° |
| N3 | C21 | H17 | H18 | 120.0° | 120.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.8° | 0.1° |
| C15 | C16 | C17 | C18 | 1.0° | 0.0° |
| C16 | C15 | C14 | H7 | 179.2° | 180.0° |
| C15 | C16 | C17 | H9 | 179.0° | 180.0° |
| C15 | C16 | C19 | H11 | 151.0° | 150.0° |
| C15 | C16 | C19 | H12 | 32.0° | 30.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 2.7° | 0.0° |
| C15 | C14 | C13 | C9 | 177.4° | 179.7° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.8° | 0.0° |
| C17 | C16 | C15 | H8 | 178.9° | 179.9° |
| C16 | C17 | C18 | H10 | 179.1° | 179.7° |
| C17 | C16 | C19 | H11 | 31.4° | 30.0° |
| C17 | C16 | C19 | H12 | 150.4° | 150.0° |
| C14 | C13 | C18 | C17 | 2.7° | 0.0° |
| C14 | C13 | C18 | C9 | 174.9° | 179.7° |
| C14 | C13 | C9 | N2 | 110.3° | 49.4° |
| C14 | C13 | C9 | C8 | 76.2° | 130.6° |
| C13 | C14 | C15 | H8 | 179.2° | 179.9° |
| C14 | C13 | C18 | H10 | 177.3° | 179.7° |
| C17 | C18 | C13 | H10 | 180.0° | 179.7° |
| C17 | C18 | C13 | C9 | 177.7° | 179.7° |
| C12 | N2 | C9 | C13 | 8.3° | 0.1° |
| C12 | N2 | C9 | C10 | 175.4° | 179.9° |
| C12 | N2 | C9 | C8 | 178.5° | 179.9° |
| C12 | N2 | C10 | O2 | 3.4° | 0.1° |
| C12 | N2 | C10 | C11 | 177.5° | 180.0° |
| N2 | C12 | H4 | H5 | 120.0° | 120.1° |
| N2 | C12 | H4 | H6 | 120.0° | 119.9° |
| N2 | C12 | H5 | H6 | 120.0° | 120.0° |
| C18 | C13 | C9 | N2 | 74.8° | 130.3° |
| C18 | C13 | C9 | C8 | 98.7° | 49.7° |
| C18 | C13 | C14 | H7 | 177.3° | 180.0° |
| C13 | C18 | C17 | H9 | 179.1° | 180.0° |
| C13 | C9 | N2 | C8 | 173.2° | 180.0° |
| C13 | C9 | N2 | C10 | 176.3° | 180.0° |
| C13 | C9 | C8 | C7 | 176.9° | 180.0° |
| C9 | C13 | C14 | H7 | 2.6° | 0.3° |
| C9 | C13 | C18 | H10 | 2.3° | 0.0° |
| C13 | C9 | C8 | H20 | 3.1° | 0.1° |
| C9 | N2 | C10 | O2 | 178.8° | 179.9° |
| C9 | N2 | C10 | C11 | 2.0° | 0.0° |
| N2 | C9 | C8 | C7 | 3.1° | 0.0° |
| C9 | N2 | C12 | H4 | 180.0° | 85.9° |
| C9 | N2 | C12 | H5 | 60.0° | 154.0° |
| C9 | N2 | C12 | H6 | 60.0° | 34.1° |
| N2 | C9 | C8 | H20 | 176.9° | 179.9° |
| C10 | N2 | C9 | C8 | 3.1° | 0.0° |
| N2 | C10 | O2 | C11 | 179.1° | 179.9° |
| N2 | C10 | C11 | C7 | 1.2° | 0.0° |
| N2 | C10 | C11 | C6 | 178.9° | 180.0° |
| C10 | N2 | C12 | H4 | 4.4° | 94.2° |
| C10 | N2 | C12 | H5 | 124.4° | 25.9° |
| C10 | N2 | C12 | H6 | 115.6° | 145.9° |
| C9 | C8 | C7 | H20 | 180.0° | 179.9° |
| C9 | C8 | C7 | C11 | 2.3° | 0.0° |
| C9 | C8 | C7 | O1 | 178.6° | 179.9° |
| O2 | C10 | C11 | C7 | 179.6° | 179.9° |
| O2 | C10 | C11 | C6 | 0.3° | 0.1° |
| C10 | C11 | C7 | C8 | 1.3° | 0.0° |
| C10 | C11 | C7 | C6 | 179.9° | 180.0° |
| C10 | C11 | C7 | O1 | 179.4° | 179.9° |
| C10 | C11 | C6 | C5 | 0.9° | 0.1° |
| C10 | C11 | C6 | N1 | 179.7° | 180.0° |
| CL1 | C22 | C1 | C5 | 178.8° | 180.0° |
| CL1 | C22 | C1 | C2 | 179.1° | 180.0° |
| CL1 | C22 | C5 | C6 | 1.6° | 0.0° |
| CL1 | C22 | C5 | C4 | 179.8° | 179.5° |
| CL1 | C22 | C1 | H1 | 0.9° | 0.3° |
| C8 | C7 | C11 | O1 | 179.2° | 179.9° |
| C8 | C7 | C11 | C6 | 178.8° | 180.0° |
| C8 | C7 | O1 | N1 | 178.6° | 180.0° |
| C11 | C7 | O1 | N1 | 0.5° | 0.1° |
| C7 | C11 | C6 | C5 | 179.0° | 179.9° |
| C7 | C11 | C6 | N1 | 0.2° | 0.0° |
| C11 | C7 | C8 | H20 | 177.7° | 179.9° |
| C6 | C11 | C7 | O1 | 0.5° | 0.0° |
| C11 | C6 | C5 | C22 | 62.0° | 132.6° |
| C11 | C6 | N1 | O1 | 0.1° | 0.1° |
| C11 | C6 | C5 | N1 | 178.7° | 179.9° |
| C11 | C6 | C5 | C4 | 116.1° | 47.9° |
| C7 | O1 | N1 | C6 | 0.4° | 0.1° |
| O1 | C7 | C8 | H20 | 1.4° | 0.0° |
| C22 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C22 | C5 | C6 | 179.6° | 180.0° |
| C1 | C22 | C5 | C4 | 1.4° | 0.5° |
| C22 | C1 | C2 | C3 | 0.3° | 0.3° |
| C22 | C1 | C2 | H2 | 179.7° | 179.7° |
| C5 | C22 | C1 | C2 | 2.1° | 0.0° |
| C22 | C5 | C6 | C4 | 178.2° | 179.5° |
| C22 | C5 | C6 | N1 | 116.6° | 47.5° |
| C22 | C5 | C4 | C3 | 1.0° | 0.8° |
| C5 | C22 | C1 | H1 | 177.9° | 179.7° |
| C22 | C5 | C4 | H19 | 179.0° | 179.8° |
| O1 | N1 | C6 | C5 | 178.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.0° |
| C1 | C2 | C3 | H3 | 177.8° | 180.0° |
| C6 | C5 | C4 | C3 | 177.2° | 179.7° |
| C6 | C5 | C4 | H19 | 2.8° | 0.3° |
| N1 | C6 | C5 | C4 | 65.2° | 132.0° |
| C5 | C4 | C3 | C2 | 2.8° | 0.5° |
| C5 | C4 | C3 | H19 | 180.0° | 179.4° |
| C5 | C4 | C3 | H3 | 177.2° | 179.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | C4 | H19 | 177.2° | 180.0° |
| C4 | C3 | C2 | H2 | 177.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H2 | C2 | C3 | H3 | 2.2° | 0.0° |
| H3 | C3 | C4 | H19 | 2.8° | 0.1° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
| H7 | C14 | C15 | H8 | 0.8° | 0.1° |
| H9 | C17 | C18 | H10 | 0.9° | 0.3° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
