DE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | N8 | sing | 1.22Å | 1.39Å | |
| O10 | N8 | doub | 1.22Å | 1.24Å | |
| N8 | C3 | sing | 1.48Å | 1.25Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.51Å | 1.52Å | |
| C7 | O9 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N12 | sing | 1.40Å | 1.35Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.46Å | 1.44Å | |
| C17 | C13 | sing | 1.55Å | 1.51Å | |
| C17 | C16 | sing | 1.55Å | 1.52Å | |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C16 | N15 | sing | 1.48Å | 1.47Å | |
| C14 | N15 | sing | 1.48Å | 1.47Å | |
| N15 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C18 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| N12 | H20 | sing | 0.97Å | 1.00Å | |
| O9 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | N8 | O10 | 117.4° | 120.1° |
| O11 | N8 | C3 | 122.5° | 120.0° |
| O10 | N8 | C3 | 120.0° | 120.0° |
| N8 | C3 | C4 | 117.3° | 120.0° |
| N8 | C3 | C2 | 122.9° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.1° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C3 | C4 | H14 | 119.8° | 120.0° |
| C3 | C2 | C7 | 120.9° | 119.9° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C4 | C5 | N12 | 118.7° | 120.1° |
| C4 | C5 | C6 | 120.2° | 119.8° |
| C5 | C4 | H14 | 119.8° | 120.1° |
| C2 | C7 | O9 | 112.1° | 109.5° |
| C7 | C2 | C1 | 119.1° | 119.9° |
| C2 | C7 | H16 | 108.8° | 109.5° |
| C2 | C7 | H17 | 108.8° | 109.5° |
| O9 | C7 | H16 | 108.8° | 109.5° |
| O9 | C7 | H17 | 108.8° | 109.5° |
| C7 | O9 | H22 | 109.5° | 114.0° |
| C2 | C1 | C6 | 119.9° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| N12 | C5 | C6 | 121.1° | 120.1° |
| C5 | N12 | C13 | 117.9° | 120.0° |
| C5 | N12 | H20 | 107.3° | 120.0° |
| C5 | C6 | C1 | 119.7° | 119.9° |
| C5 | C6 | H15 | 120.1° | 120.0° |
| N12 | C13 | C17 | 112.4° | 110.4° |
| N12 | C13 | C14 | 111.7° | 110.3° |
| N12 | C13 | H5 | 110.8° | 110.3° |
| C13 | N12 | H20 | 107.3° | 120.0° |
| C13 | C17 | C16 | 101.2° | 102.9° |
| C17 | C13 | C14 | 102.4° | 105.1° |
| C17 | C13 | H5 | 109.7° | 110.3° |
| C13 | C17 | H11 | 111.5° | 110.7° |
| C13 | C17 | H12 | 111.5° | 110.7° |
| C17 | C16 | N15 | 108.6° | 103.3° |
| C17 | C16 | H9 | 109.7° | 110.6° |
| C17 | C16 | H10 | 109.7° | 110.8° |
| C16 | C17 | H11 | 111.5° | 110.7° |
| C16 | C17 | H12 | 111.5° | 110.7° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C6 | H15 | 120.2° | 120.0° |
| C13 | C14 | N15 | 104.7° | 107.0° |
| C14 | C13 | H5 | 109.6° | 110.3° |
| C13 | C14 | H6 | 110.7° | 109.9° |
| C13 | C14 | H7 | 110.6° | 109.9° |
| C16 | N15 | C14 | 106.2° | 105.8° |
| C16 | N15 | C8 | 107.9° | 111.0° |
| N15 | C16 | H9 | 109.7° | 110.7° |
| N15 | C16 | H10 | 109.7° | 110.7° |
| C14 | N15 | C8 | 111.0° | 111.0° |
| N15 | C14 | H6 | 110.6° | 109.9° |
| N15 | C14 | H7 | 110.7° | 110.0° |
| N15 | C8 | C9 | 109.7° | 109.5° |
| N15 | C8 | H18 | 109.4° | 109.5° |
| N15 | C8 | H19 | 109.4° | 109.5° |
| C8 | C9 | C18 | 120.6° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C9 | C8 | H18 | 109.4° | 109.5° |
| C9 | C8 | H19 | 109.4° | 109.5° |
| C9 | C18 | C15 | 120.0° | 120.0° |
| C18 | C9 | C10 | 119.8° | 120.0° |
| C9 | C18 | H13 | 120.0° | 120.0° |
| C18 | C15 | C12 | 120.1° | 120.0° |
| C18 | C15 | H8 | 120.0° | 120.0° |
| C15 | C18 | H13 | 120.0° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H2 | 120.0° | 120.0° |
| C15 | C12 | C11 | 119.8° | 120.0° |
| C15 | C12 | H4 | 120.1° | 120.0° |
| C12 | C15 | H8 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C11 | C10 | H2 | 120.1° | 120.0° |
| C10 | C11 | H3 | 119.8° | 120.0° |
| C12 | C11 | H3 | 119.8° | 120.0° |
| C11 | C12 | H4 | 120.1° | 120.0° |
| H6 | C14 | H7 | 109.5° | 110.1° |
| H9 | C16 | H10 | 109.4° | 110.6° |
| H11 | C17 | H12 | 109.5° | 110.8° |
| H16 | C7 | H17 | 109.5° | 109.4° |
| H18 | C8 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | N8 | O10 | C3 | 178.9° | 180.0° |
| O11 | N8 | C3 | C4 | 139.2° | 180.0° |
| O11 | N8 | C3 | C2 | 40.5° | 0.1° |
| O10 | N8 | C3 | C4 | 39.7° | 0.0° |
| O10 | N8 | C3 | C2 | 140.7° | 179.9° |
| N8 | C3 | C4 | C2 | 179.6° | 179.9° |
| N8 | C3 | C4 | C5 | 179.6° | 180.0° |
| N8 | C3 | C2 | C7 | 0.7° | 0.1° |
| N8 | C3 | C2 | C1 | 179.8° | 180.0° |
| N8 | C3 | C4 | H14 | 0.4° | 0.1° |
| C3 | C4 | C5 | H14 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C3 | C4 | C5 | N12 | 179.6° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C7 | C1 | 179.1° | 180.0° |
| C3 | C2 | C7 | O9 | 160.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.0° |
| C3 | C2 | C1 | H1 | 179.2° | 179.7° |
| C2 | C3 | C4 | H14 | 179.9° | 180.0° |
| C3 | C2 | C7 | H16 | 78.8° | 59.9° |
| C3 | C2 | C7 | H17 | 40.4° | 60.0° |
| C4 | C5 | N12 | C6 | 179.1° | 180.0° |
| C4 | C5 | N12 | C13 | 150.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | H15 | 179.7° | 179.7° |
| C4 | C5 | N12 | H20 | 88.0° | 0.0° |
| C2 | C7 | O9 | H16 | 120.4° | 120.1° |
| C2 | C7 | O9 | H17 | 120.4° | 120.0° |
| C7 | C2 | C1 | C6 | 179.9° | 180.0° |
| C7 | C2 | C1 | H1 | 0.1° | 0.3° |
| C2 | C7 | H16 | H17 | 118.8° | 120.0° |
| C2 | C7 | O9 | H22 | 180.0° | 180.0° |
| O9 | C7 | C2 | C1 | 18.3° | 0.0° |
| O9 | C7 | H16 | H17 | 118.8° | 120.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H15 | 179.7° | 179.7° |
| C1 | C2 | C7 | H16 | 102.1° | 120.0° |
| C1 | C2 | C7 | H17 | 138.7° | 120.0° |
| C5 | N12 | C13 | H20 | 121.2° | 179.9° |
| C5 | N12 | C13 | C17 | 142.9° | 89.2° |
| N12 | C5 | C6 | C1 | 179.4° | 180.0° |
| C5 | N12 | C13 | C14 | 102.7° | 155.0° |
| C5 | N12 | C13 | H5 | 19.8° | 32.9° |
| N12 | C5 | C4 | H14 | 0.4° | 0.0° |
| N12 | C5 | C6 | H15 | 0.6° | 0.3° |
| C6 | C5 | N12 | C13 | 30.1° | 0.0° |
| C5 | C6 | C1 | H15 | 180.0° | 179.7° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C6 | C5 | C4 | H14 | 179.5° | 180.0° |
| C6 | C5 | N12 | H20 | 91.1° | 180.0° |
| N12 | C13 | C17 | C14 | 120.0° | 118.9° |
| N12 | C13 | C17 | H5 | 123.7° | 122.2° |
| N12 | C13 | C17 | C16 | 158.8° | 140.9° |
| N12 | C13 | C14 | H5 | 123.2° | 122.1° |
| N12 | C13 | C14 | N15 | 160.0° | 117.8° |
| N12 | C13 | C14 | H6 | 80.8° | 122.9° |
| N12 | C13 | C14 | H7 | 40.7° | 1.6° |
| N12 | C13 | C17 | H11 | 40.1° | 22.6° |
| N12 | C13 | C17 | H12 | 82.6° | 100.8° |
| C13 | C17 | C16 | H11 | 118.6° | 118.3° |
| C13 | C17 | C16 | H12 | 118.7° | 118.3° |
| C17 | C13 | C14 | H5 | 116.4° | 118.9° |
| C13 | C17 | C16 | N15 | 25.6° | 37.4° |
| C17 | C13 | C14 | N15 | 39.5° | 1.2° |
| C17 | C13 | C14 | H6 | 158.7° | 118.1° |
| C17 | C13 | C14 | H7 | 79.7° | 120.6° |
| C13 | C17 | C16 | H9 | 145.5° | 155.9° |
| C13 | C17 | C16 | H10 | 94.3° | 81.1° |
| C13 | C17 | H11 | H12 | 123.9° | 123.3° |
| C17 | C13 | N12 | H20 | 95.9° | 90.8° |
| C16 | C17 | C13 | C14 | 38.8° | 21.9° |
| C17 | C16 | N15 | H9 | 119.9° | 118.4° |
| C17 | C16 | N15 | H10 | 119.9° | 118.6° |
| C17 | C16 | N15 | C14 | 1.4° | 39.2° |
| C17 | C16 | N15 | C8 | 120.5° | 159.7° |
| C16 | C17 | C13 | H5 | 77.5° | 96.9° |
| C17 | C16 | H9 | H10 | 120.4° | 123.1° |
| C16 | C17 | H11 | H12 | 123.9° | 123.3° |
| C13 | C14 | N15 | C16 | 23.5° | 25.3° |
| C13 | C14 | N15 | H6 | 119.2° | 119.3° |
| C13 | C14 | N15 | H7 | 119.2° | 119.4° |
| C13 | C14 | N15 | C8 | 93.6° | 145.8° |
| C13 | C14 | H6 | H7 | 122.2° | 121.2° |
| C14 | C13 | C17 | H11 | 79.8° | 96.4° |
| C14 | C13 | C17 | H12 | 157.5° | 140.3° |
| C14 | C13 | N12 | H20 | 18.5° | 25.0° |
| C16 | N15 | C14 | C8 | 117.1° | 120.5° |
| C16 | N15 | C8 | C9 | 161.9° | 72.6° |
| C16 | N15 | C14 | H6 | 142.7° | 94.0° |
| C16 | N15 | C14 | H7 | 95.7° | 144.7° |
| N15 | C16 | H9 | H10 | 120.4° | 123.0° |
| N15 | C16 | C17 | H11 | 93.1° | 80.9° |
| N15 | C16 | C17 | H12 | 144.2° | 155.7° |
| C16 | N15 | C8 | H18 | 78.1° | 167.4° |
| C16 | N15 | C8 | H19 | 41.8° | 47.4° |
| C14 | N15 | C8 | C9 | 45.9° | 170.0° |
| N15 | C14 | C13 | H5 | 76.9° | 120.1° |
| N15 | C14 | H6 | H7 | 122.2° | 121.2° |
| C14 | N15 | C16 | H9 | 121.3° | 157.6° |
| C14 | N15 | C16 | H10 | 118.4° | 79.4° |
| C14 | N15 | C8 | H18 | 165.9° | 50.0° |
| C14 | N15 | C8 | H19 | 74.1° | 70.0° |
| N15 | C8 | C9 | H18 | 120.0° | 120.0° |
| N15 | C8 | C9 | H19 | 120.0° | 120.0° |
| N15 | C8 | C9 | C18 | 110.5° | 90.0° |
| N15 | C8 | C9 | C10 | 69.7° | 90.5° |
| C8 | N15 | C14 | H6 | 25.6° | 26.5° |
| C8 | N15 | C14 | H7 | 147.2° | 94.8° |
| C8 | N15 | C16 | H9 | 119.6° | 81.8° |
| C8 | N15 | C16 | H10 | 0.7° | 41.1° |
| N15 | C8 | H18 | H19 | 119.9° | 120.0° |
| C8 | C9 | C18 | C10 | 179.8° | 179.5° |
| C8 | C9 | C18 | C15 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H2 | 0.3° | 0.2° |
| C8 | C9 | C18 | H13 | 0.5° | 0.5° |
| C9 | C8 | H18 | H19 | 119.9° | 120.0° |
| C9 | C18 | C15 | H13 | 180.0° | 179.5° |
| C9 | C18 | C15 | C12 | 0.7° | 0.2° |
| C18 | C9 | C10 | C11 | 0.6° | 0.5° |
| C18 | C9 | C10 | H2 | 179.4° | 179.8° |
| C9 | C18 | C15 | H8 | 179.3° | 179.8° |
| C18 | C9 | C8 | H18 | 129.4° | 150.0° |
| C18 | C9 | C8 | H19 | 9.5° | 30.0° |
| C15 | C18 | C9 | C10 | 0.8° | 0.5° |
| C18 | C15 | C12 | H8 | 180.0° | 180.0° |
| C18 | C15 | C12 | C11 | 0.3° | 0.1° |
| C18 | C15 | C12 | H4 | 179.7° | 180.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | H3 | 179.8° | 179.8° |
| C10 | C9 | C18 | H13 | 179.2° | 180.0° |
| C10 | C9 | C8 | H18 | 50.3° | 29.5° |
| C10 | C9 | C8 | H19 | 170.3° | 149.5° |
| C15 | C12 | C11 | C10 | 0.1° | 0.0° |
| C15 | C12 | C11 | H4 | 180.0° | 180.0° |
| C15 | C12 | C11 | H3 | 179.9° | 180.0° |
| C12 | C15 | C18 | H13 | 179.3° | 179.7° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | H4 | 179.9° | 180.0° |
| C12 | C11 | C10 | H2 | 179.8° | 180.0° |
| C11 | C12 | C15 | H8 | 179.7° | 180.0° |
| H1 | C1 | C6 | H15 | 0.4° | 0.0° |
| H2 | C10 | C11 | H3 | 0.2° | 0.0° |
| H3 | C11 | C12 | H4 | 0.1° | 0.0° |
| H4 | C12 | C15 | H8 | 0.3° | 0.0° |
| H5 | C13 | C14 | H6 | 42.4° | 0.8° |
| H5 | C13 | C14 | H7 | 163.9° | 120.5° |
| H5 | C13 | C17 | H11 | 163.8° | 144.7° |
| H5 | C13 | C17 | H12 | 41.2° | 21.4° |
| H5 | C13 | N12 | H20 | 141.0° | 147.0° |
| H8 | C15 | C18 | H13 | 0.7° | 0.3° |
| H9 | C16 | C17 | H11 | 26.8° | 37.6° |
| H9 | C16 | C17 | H12 | 95.9° | 85.8° |
| H10 | C16 | C17 | H11 | 147.0° | 160.5° |
| H10 | C16 | C17 | H12 | 24.3° | 37.2° |
| H16 | C7 | O9 | H22 | 59.6° | 60.0° |
| H17 | C7 | O9 | H22 | 59.7° | 60.0° |
