EJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | N8 | sing | 1.29Å | 1.41Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.28Å | Aromatic |
| N8 | C2 | doub | 1.32Å | 1.28Å | Aromatic |
| C16 | C13 | sing | 1.51Å | 1.54Å | |
| C16 | N17 | sing | 1.47Å | 1.50Å | |
| C10 | N3 | sing | 1.36Å | 1.30Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.48Å | Aromatic |
| C15 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.47Å | 1.49Å | |
| C7 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.52Å | |
| N3 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N17 | C19 | sing | 1.47Å | 1.49Å | |
| C1 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | N27 | sing | 1.38Å | 1.33Å | |
| C4 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| N27 | C26 | sing | 1.46Å | 1.46Å | |
| C6 | C5 | sing | 1.40Å | 1.48Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.55Å | |
| C25 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | O28 | sing | 1.36Å | 1.41Å | |
| O28 | C29 | sing | 1.43Å | 1.44Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å | |
| N27 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | N9 | C10 | 103.7° | 110.3° |
| N9 | N8 | C2 | 104.2° | 109.6° |
| N9 | C10 | N3 | 115.3° | 107.5° |
| N9 | C10 | H24 | 122.3° | 126.3° |
| N8 | C2 | N3 | 114.6° | 106.9° |
| N8 | C2 | C1 | 124.8° | 133.5° |
| C13 | C16 | N17 | 116.2° | 109.5° |
| C16 | C13 | C14 | 121.9° | 119.9° |
| C16 | C13 | C12 | 118.6° | 119.9° |
| C13 | C16 | H5 | 107.8° | 109.5° |
| C13 | C16 | H6 | 107.8° | 109.5° |
| C16 | N17 | C18 | 114.2° | 111.0° |
| C16 | N17 | C19 | 114.9° | 111.0° |
| N17 | C16 | H5 | 107.8° | 109.5° |
| N17 | C16 | H6 | 107.8° | 109.5° |
| C10 | N3 | C2 | 102.2° | 105.8° |
| C10 | N3 | C4 | 130.8° | 133.7° |
| N3 | C10 | H24 | 122.3° | 126.2° |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C14 | C13 | C12 | 119.5° | 120.3° |
| C13 | C14 | H3 | 119.8° | 120.0° |
| C14 | C15 | C7 | 119.9° | 119.9° |
| C15 | C14 | H3 | 119.8° | 119.9° |
| C14 | C15 | H4 | 120.1° | 120.1° |
| C13 | C12 | C11 | 119.6° | 120.1° |
| C13 | C12 | H2 | 120.2° | 119.9° |
| N3 | C2 | C1 | 120.6° | 119.7° |
| C2 | N3 | C4 | 126.9° | 120.5° |
| C2 | C1 | C7 | 123.6° | 120.5° |
| C2 | C1 | C6 | 115.5° | 119.1° |
| C15 | C7 | C11 | 118.8° | 119.7° |
| C15 | C7 | C1 | 122.2° | 120.2° |
| C7 | C15 | H4 | 120.1° | 120.1° |
| C12 | C11 | C7 | 121.6° | 119.8° |
| C12 | C11 | H1 | 119.1° | 120.1° |
| C11 | C12 | H2 | 120.2° | 119.9° |
| C18 | N17 | C19 | 111.3° | 111.0° |
| N17 | C18 | H7 | 109.5° | 109.5° |
| N17 | C18 | H8 | 109.5° | 109.5° |
| N17 | C18 | H9 | 109.4° | 109.5° |
| C11 | C7 | C1 | 118.8° | 120.1° |
| C7 | C11 | H1 | 119.2° | 120.1° |
| C7 | C1 | C6 | 120.9° | 120.4° |
| N3 | C4 | N27 | 121.3° | 119.6° |
| N3 | C4 | C5 | 115.4° | 120.7° |
| N17 | C19 | H10 | 109.5° | 109.5° |
| N17 | C19 | H11 | 109.5° | 109.4° |
| N17 | C19 | H12 | 109.4° | 109.4° |
| C1 | C6 | C5 | 119.1° | 119.6° |
| C1 | C6 | H23 | 120.4° | 120.2° |
| C24 | C23 | C22 | 118.7° | 120.1° |
| C23 | C24 | C25 | 121.1° | 120.1° |
| C24 | C23 | H15 | 120.6° | 119.9° |
| C23 | C24 | H16 | 119.4° | 120.0° |
| C23 | C22 | C21 | 121.0° | 120.1° |
| C23 | C22 | H14 | 119.5° | 120.0° |
| C22 | C23 | H15 | 120.6° | 119.9° |
| N27 | C4 | C5 | 123.3° | 119.7° |
| C4 | N27 | C26 | 125.7° | 120.0° |
| C4 | N27 | H26 | 105.3° | 120.0° |
| C4 | C5 | C6 | 122.5° | 120.4° |
| C4 | C5 | H22 | 118.8° | 119.8° |
| C24 | C25 | C26 | 118.4° | 120.0° |
| C24 | C25 | C20 | 120.0° | 119.9° |
| C25 | C24 | H16 | 119.4° | 119.9° |
| N27 | C26 | C25 | 112.2° | 109.4° |
| N27 | C26 | H17 | 108.8° | 109.5° |
| N27 | C26 | H18 | 108.8° | 109.4° |
| C26 | N27 | H26 | 105.2° | 120.0° |
| C6 | C5 | H22 | 118.7° | 119.8° |
| C5 | C6 | H23 | 120.5° | 120.2° |
| C22 | C21 | C20 | 120.3° | 119.9° |
| C22 | C21 | H13 | 119.9° | 120.0° |
| C21 | C22 | H14 | 119.5° | 120.0° |
| C26 | C25 | C20 | 121.6° | 120.0° |
| C25 | C26 | H17 | 108.8° | 109.5° |
| C25 | C26 | H18 | 108.8° | 109.5° |
| C25 | C20 | C21 | 118.8° | 119.9° |
| C25 | C20 | O28 | 119.4° | 120.0° |
| C21 | C20 | O28 | 121.7° | 120.1° |
| C20 | C21 | H13 | 119.9° | 120.0° |
| C20 | O28 | C29 | 123.6° | 117.0° |
| O28 | C29 | H19 | 109.5° | 109.5° |
| O28 | C29 | H20 | 109.5° | 109.5° |
| O28 | C29 | H21 | 109.4° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.4° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.4° | 109.4° |
| H19 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | N9 | C10 | N3 | 0.0° | 0.0° |
| N9 | N8 | C2 | N3 | 0.8° | 0.0° |
| N9 | N8 | C2 | C1 | 179.5° | 180.0° |
| N8 | N9 | C10 | H24 | 180.0° | 180.0° |
| C10 | N9 | N8 | C2 | 0.4° | 0.0° |
| N9 | C10 | N3 | H24 | 180.0° | 180.0° |
| N9 | C10 | N3 | C2 | 0.4° | 0.0° |
| N9 | C10 | N3 | C4 | 178.3° | 179.9° |
| N8 | C2 | N3 | C10 | 0.8° | 0.0° |
| N8 | C2 | N3 | C1 | 179.7° | 180.0° |
| N8 | C2 | C1 | C7 | 0.4° | 0.3° |
| N8 | C2 | N3 | C4 | 178.7° | 180.0° |
| N8 | C2 | C1 | C6 | 179.6° | 180.0° |
| C13 | C16 | N17 | H5 | 121.0° | 120.0° |
| C13 | C16 | N17 | H6 | 121.0° | 120.0° |
| C16 | C13 | C14 | C12 | 178.0° | 180.0° |
| C16 | C13 | C14 | C15 | 178.4° | 180.0° |
| C16 | C13 | C12 | C11 | 178.7° | 180.0° |
| C13 | C16 | N17 | C18 | 154.2° | 66.1° |
| C13 | C16 | N17 | C19 | 75.5° | 170.0° |
| C16 | C13 | C12 | H2 | 1.3° | 0.0° |
| C16 | C13 | C14 | H3 | 1.6° | 0.0° |
| C13 | C16 | H5 | H6 | 117.0° | 120.0° |
| N17 | C16 | C13 | C14 | 93.2° | 90.0° |
| N17 | C16 | C13 | C12 | 88.8° | 90.0° |
| C16 | N17 | C18 | C19 | 132.0° | 123.9° |
| N17 | C16 | H5 | H6 | 116.9° | 120.0° |
| C16 | N17 | C18 | H7 | 180.0° | 60.0° |
| C16 | N17 | C18 | H8 | 60.0° | 180.0° |
| C16 | N17 | C18 | H9 | 60.0° | 60.0° |
| C16 | N17 | C19 | H10 | 180.0° | 60.0° |
| C16 | N17 | C19 | H11 | 60.0° | 179.9° |
| C16 | N17 | C19 | H12 | 60.0° | 60.0° |
| C10 | N3 | C2 | C4 | 178.0° | 179.9° |
| C10 | N3 | C2 | C1 | 179.5° | 180.0° |
| C10 | N3 | C4 | N27 | 1.0° | 0.0° |
| C10 | N3 | C4 | C5 | 178.8° | 179.9° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | C7 | 0.5° | 0.2° |
| C14 | C13 | C12 | C11 | 3.3° | 0.0° |
| C14 | C13 | C12 | H2 | 176.7° | 179.9° |
| C13 | C14 | C15 | H4 | 179.5° | 180.0° |
| C14 | C13 | C16 | H5 | 27.8° | 30.0° |
| C14 | C13 | C16 | H6 | 145.8° | 149.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C14 | C15 | C7 | H4 | 180.0° | 179.8° |
| C14 | C15 | C7 | C11 | 1.5° | 0.5° |
| C14 | C15 | C7 | C1 | 176.1° | 180.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C7 | 5.3° | 0.2° |
| C13 | C12 | C11 | H1 | 174.7° | 180.0° |
| C12 | C13 | C14 | H3 | 179.6° | 180.0° |
| C12 | C13 | C16 | H5 | 150.2° | 150.0° |
| C12 | C13 | C16 | H6 | 32.1° | 30.0° |
| N3 | C2 | C1 | C7 | 179.3° | 179.7° |
| N3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C2 | N3 | C4 | N27 | 178.3° | 180.0° |
| C2 | N3 | C4 | C5 | 1.4° | 0.0° |
| C2 | N3 | C10 | H24 | 179.6° | 180.0° |
| C2 | C1 | C7 | C15 | 51.4° | 114.7° |
| C2 | C1 | C7 | C11 | 133.9° | 64.8° |
| C2 | C1 | C7 | C6 | 180.0° | 179.7° |
| C1 | C2 | N3 | C4 | 1.5° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H23 | 179.9° | 179.9° |
| C15 | C7 | C11 | C12 | 4.4° | 0.5° |
| C15 | C7 | C11 | C1 | 174.8° | 179.5° |
| C15 | C7 | C1 | C6 | 128.6° | 65.0° |
| C15 | C7 | C11 | H1 | 175.6° | 179.8° |
| C7 | C15 | C14 | H3 | 179.5° | 179.8° |
| C12 | C11 | C7 | H1 | 180.0° | 179.7° |
| C12 | C11 | C7 | C1 | 179.2° | 180.0° |
| C18 | N17 | C16 | H5 | 33.2° | 54.0° |
| C18 | N17 | C16 | H6 | 84.8° | 173.9° |
| N17 | C18 | H7 | H8 | 120.0° | 120.0° |
| N17 | C18 | H7 | H9 | 120.0° | 120.0° |
| N17 | C18 | H8 | H9 | 120.0° | 120.0° |
| C18 | N17 | C19 | H10 | 48.3° | 176.1° |
| C18 | N17 | C19 | H11 | 71.7° | 56.0° |
| C18 | N17 | C19 | H12 | 168.3° | 63.9° |
| C11 | C7 | C1 | C6 | 46.0° | 115.5° |
| C7 | C11 | C12 | H2 | 174.6° | 179.8° |
| C11 | C7 | C15 | H4 | 178.6° | 179.7° |
| C7 | C1 | C6 | C5 | 179.9° | 179.8° |
| C1 | C7 | C11 | H1 | 0.8° | 0.3° |
| C1 | C7 | C15 | H4 | 3.9° | 0.2° |
| C7 | C1 | C6 | H23 | 0.1° | 0.2° |
| N3 | C4 | N27 | C5 | 179.7° | 180.0° |
| N3 | C4 | N27 | C26 | 175.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.1° |
| N3 | C4 | C5 | H22 | 179.5° | 180.0° |
| C4 | N3 | C10 | H24 | 1.7° | 0.1° |
| N3 | C4 | N27 | H26 | 52.9° | 0.0° |
| C19 | N17 | C16 | H5 | 163.5° | 70.0° |
| C19 | N17 | C16 | H6 | 45.5° | 50.0° |
| C19 | N17 | C18 | H7 | 48.0° | 64.0° |
| C19 | N17 | C18 | H8 | 168.0° | 56.1° |
| C19 | N17 | C18 | H9 | 72.0° | 176.0° |
| N17 | C19 | H10 | H11 | 120.0° | 120.0° |
| N17 | C19 | H10 | H12 | 120.0° | 120.0° |
| N17 | C19 | H11 | H12 | 120.0° | 119.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H23 | 180.0° | 180.0° |
| C1 | C6 | C5 | H22 | 179.9° | 180.0° |
| C24 | C23 | C22 | H15 | 180.0° | 179.7° |
| C23 | C24 | C25 | H16 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 1.6° | 0.0° |
| C23 | C24 | C25 | C26 | 179.0° | 180.0° |
| C23 | C24 | C25 | C20 | 1.3° | 0.5° |
| C24 | C23 | C22 | H14 | 178.4° | 180.0° |
| C22 | C23 | C24 | C25 | 1.2° | 0.3° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 2.1° | 0.0° |
| C23 | C22 | C21 | H13 | 177.9° | 180.0° |
| C22 | C23 | C24 | H16 | 178.8° | 180.0° |
| C4 | N27 | C26 | H26 | 122.2° | 180.0° |
| N27 | C4 | C5 | C6 | 179.2° | 180.0° |
| C4 | N27 | C26 | C25 | 74.0° | 180.0° |
| C4 | N27 | C26 | H17 | 165.6° | 60.0° |
| C4 | N27 | C26 | H18 | 46.4° | 60.0° |
| N27 | C4 | C5 | H22 | 0.8° | 0.0° |
| C5 | C4 | N27 | C26 | 4.7° | 0.0° |
| C4 | C5 | C6 | H22 | 180.0° | 179.9° |
| C4 | C5 | C6 | H23 | 179.9° | 179.9° |
| C5 | C4 | N27 | H26 | 126.8° | 180.0° |
| C24 | C25 | C26 | N27 | 71.5° | 100.0° |
| C24 | C25 | C26 | C20 | 179.7° | 179.5° |
| C24 | C25 | C20 | C21 | 1.7° | 0.5° |
| C24 | C25 | C20 | O28 | 178.3° | 179.7° |
| C25 | C24 | C23 | H15 | 178.8° | 180.0° |
| C24 | C25 | C26 | H17 | 48.9° | 19.9° |
| C24 | C25 | C26 | H18 | 168.1° | 140.0° |
| N27 | C26 | C25 | H17 | 120.4° | 120.0° |
| N27 | C26 | C25 | H18 | 120.4° | 119.9° |
| N27 | C26 | C25 | C20 | 108.3° | 79.5° |
| N27 | C26 | H17 | H18 | 118.7° | 119.9° |
| C22 | C21 | C20 | C25 | 2.1° | 0.2° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | O28 | 178.6° | 179.9° |
| C21 | C22 | C23 | H15 | 178.4° | 179.7° |
| C26 | C25 | C20 | C21 | 178.6° | 180.0° |
| C26 | C25 | C20 | O28 | 2.0° | 0.2° |
| C26 | C25 | C24 | H16 | 1.0° | 0.3° |
| C25 | C26 | H17 | H18 | 118.8° | 120.1° |
| C25 | C26 | N27 | H26 | 48.1° | 0.0° |
| C25 | C20 | C21 | O28 | 176.5° | 179.8° |
| C25 | C20 | O28 | C29 | 172.1° | 179.7° |
| C25 | C20 | C21 | H13 | 177.9° | 179.8° |
| C20 | C25 | C24 | H16 | 178.7° | 179.8° |
| C20 | C25 | C26 | H17 | 131.3° | 160.5° |
| C20 | C25 | C26 | H18 | 12.1° | 40.4° |
| C21 | C20 | O28 | C29 | 11.5° | 0.1° |
| C20 | C21 | C22 | H14 | 177.9° | 180.0° |
| O28 | C20 | C21 | H13 | 1.4° | 0.1° |
| C20 | O28 | C29 | H19 | 180.0° | 59.9° |
| C20 | O28 | C29 | H20 | 60.0° | 60.0° |
| C20 | O28 | C29 | H21 | 60.0° | 180.0° |
| O28 | C29 | H19 | H20 | 120.0° | 120.0° |
| O28 | C29 | H19 | H21 | 120.0° | 120.1° |
| O28 | C29 | H20 | H21 | 120.0° | 120.0° |
| H1 | C11 | C12 | H2 | 5.3° | 0.1° |
| H3 | C14 | C15 | H4 | 0.5° | 0.1° |
| H7 | C18 | H8 | H9 | 120.0° | 120.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.1° |
| H13 | C21 | C22 | H14 | 2.1° | 0.0° |
| H14 | C22 | C23 | H15 | 1.6° | 0.3° |
| H15 | C23 | C24 | H16 | 1.2° | 0.3° |
| H17 | C26 | N27 | H26 | 72.3° | 120.0° |
| H18 | C26 | N27 | H26 | 168.6° | 120.0° |
| H19 | C29 | H20 | H21 | 120.0° | 120.0° |
| H22 | C5 | C6 | H23 | 0.1° | 0.0° |
