DE7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C2 | sing | 1.51Å | 1.52Å | |
| C7 | O9 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| O10 | N8 | doub | 1.22Å | 1.24Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N8 | sing | 1.48Å | 1.41Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N8 | O11 | sing | 1.22Å | 1.24Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N12 | sing | 1.40Å | 1.36Å | |
| N12 | C15 | sing | 1.46Å | 1.45Å | |
| C15 | C20 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C20 | N19 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N19 | C18 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å | |
| N19 | H16 | sing | 1.01Å | 1.00Å | |
| O9 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C7 | O9 | 108.5° | 109.5° |
| C7 | C2 | C1 | 116.6° | 119.9° |
| C7 | C2 | C3 | 123.5° | 119.9° |
| C2 | C7 | H13 | 109.7° | 109.5° |
| C2 | C7 | H14 | 109.7° | 109.5° |
| O9 | C7 | H13 | 109.7° | 109.5° |
| O9 | C7 | H14 | 109.7° | 109.5° |
| C7 | O9 | H18 | 109.5° | 114.0° |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.3° | 119.9° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | H12 | 119.8° | 120.1° |
| C2 | C3 | N8 | 123.8° | 119.9° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| O10 | N8 | C3 | 120.9° | 120.1° |
| O10 | N8 | O11 | 118.0° | 119.9° |
| C6 | C5 | C4 | 119.3° | 119.8° |
| C6 | C5 | N12 | 119.3° | 120.1° |
| C5 | C6 | H12 | 119.8° | 120.0° |
| N8 | C3 | C4 | 116.7° | 120.0° |
| C3 | N8 | O11 | 121.0° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H11 | 119.7° | 120.0° |
| C4 | C5 | N12 | 121.4° | 120.1° |
| C5 | C4 | H11 | 119.7° | 120.1° |
| C5 | N12 | C15 | 123.7° | 120.0° |
| C5 | N12 | H15 | 105.8° | 120.0° |
| N12 | C15 | C20 | 109.5° | 109.5° |
| N12 | C15 | C16 | 108.2° | 109.5° |
| N12 | C15 | H2 | 110.6° | 109.5° |
| C15 | N12 | H15 | 105.8° | 120.0° |
| C20 | C15 | C16 | 109.5° | 109.3° |
| C15 | C20 | N19 | 110.3° | 109.5° |
| C20 | C15 | H2 | 109.4° | 109.6° |
| C15 | C20 | H9 | 109.3° | 109.5° |
| C15 | C20 | H10 | 109.3° | 109.5° |
| C15 | C16 | C17 | 112.5° | 109.1° |
| C16 | C15 | H2 | 109.6° | 109.5° |
| C15 | C16 | H3 | 108.7° | 109.6° |
| C15 | C16 | H4 | 108.7° | 109.5° |
| C20 | N19 | C18 | 110.4° | 111.2° |
| N19 | C20 | H9 | 109.3° | 109.5° |
| N19 | C20 | H10 | 109.3° | 109.4° |
| C20 | N19 | H16 | 109.2° | 111.0° |
| C16 | C17 | C18 | 110.6° | 109.3° |
| C17 | C16 | H3 | 108.7° | 109.5° |
| C17 | C16 | H4 | 108.7° | 109.5° |
| C16 | C17 | H5 | 109.2° | 109.5° |
| C16 | C17 | H6 | 109.2° | 109.5° |
| N19 | C18 | C17 | 108.2° | 109.5° |
| N19 | C18 | H7 | 109.8° | 109.5° |
| N19 | C18 | H8 | 109.8° | 109.4° |
| C18 | N19 | H16 | 109.3° | 111.0° |
| C18 | C17 | H5 | 109.2° | 109.5° |
| C18 | C17 | H6 | 109.2° | 109.5° |
| C17 | C18 | H7 | 109.8° | 109.5° |
| C17 | C18 | H8 | 109.8° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.6° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.4° |
| H13 | C7 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C7 | O9 | H13 | 119.9° | 120.0° |
| C2 | C7 | O9 | H14 | 119.8° | 120.0° |
| C7 | C2 | C1 | C3 | 179.1° | 179.9° |
| C7 | C2 | C1 | C6 | 179.6° | 180.0° |
| C7 | C2 | C3 | N8 | 2.3° | 0.1° |
| C7 | C2 | C3 | C4 | 179.8° | 179.9° |
| C7 | C2 | C1 | H1 | 0.4° | 0.4° |
| C2 | C7 | H13 | H14 | 120.4° | 120.0° |
| C2 | C7 | O9 | H18 | 65.5° | 180.0° |
| O9 | C7 | C2 | C1 | 131.5° | 0.1° |
| O9 | C7 | C2 | C3 | 47.6° | 180.0° |
| O9 | C7 | H13 | H14 | 120.5° | 120.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | N8 | 178.6° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | H12 | 179.8° | 180.0° |
| C1 | C2 | C7 | H13 | 108.7° | 120.1° |
| C1 | C2 | C7 | H14 | 11.7° | 120.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C1 | C6 | C5 | H12 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | N12 | 179.1° | 179.9° |
| C2 | C3 | N8 | O10 | 45.7° | 0.1° |
| C2 | C3 | N8 | C4 | 177.5° | 180.0° |
| C2 | C3 | N8 | O11 | 137.6° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C2 | C3 | C4 | H11 | 178.4° | 180.0° |
| C3 | C2 | C7 | H13 | 72.2° | 60.0° |
| C3 | C2 | C7 | H14 | 167.5° | 59.9° |
| O10 | N8 | C3 | O11 | 176.7° | 179.9° |
| O10 | N8 | C3 | C4 | 131.8° | 179.9° |
| C6 | C5 | C4 | C3 | 1.4° | 0.1° |
| C6 | C5 | C4 | N12 | 178.4° | 179.9° |
| C6 | C5 | N12 | C15 | 148.0° | 0.1° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | H11 | 178.6° | 180.0° |
| C6 | C5 | N12 | H15 | 26.1° | 179.9° |
| N8 | C3 | C4 | C5 | 179.2° | 179.9° |
| N8 | C3 | C4 | H11 | 0.7° | 0.0° |
| C4 | C3 | N8 | O11 | 44.9° | 0.1° |
| C3 | C4 | C5 | H11 | 180.0° | 180.0° |
| C3 | C4 | C5 | N12 | 179.7° | 179.9° |
| C4 | C5 | N12 | C15 | 33.6° | 180.0° |
| C4 | C5 | C6 | H12 | 179.3° | 180.0° |
| C4 | C5 | N12 | H15 | 155.5° | 0.1° |
| C5 | N12 | C15 | H15 | 122.0° | 179.9° |
| C5 | N12 | C15 | C20 | 171.6° | 85.0° |
| C5 | N12 | C15 | C16 | 69.1° | 155.2° |
| C5 | N12 | C15 | H2 | 50.9° | 35.2° |
| N12 | C5 | C4 | H11 | 0.2° | 0.1° |
| N12 | C5 | C6 | H12 | 0.9° | 0.1° |
| N12 | C15 | C20 | C16 | 118.5° | 119.9° |
| N12 | C15 | C20 | H2 | 121.4° | 120.1° |
| N12 | C15 | C16 | H2 | 120.7° | 120.0° |
| N12 | C15 | C20 | N19 | 174.0° | 179.2° |
| N12 | C15 | C16 | C17 | 170.3° | 177.6° |
| N12 | C15 | C16 | H3 | 69.2° | 62.5° |
| N12 | C15 | C16 | H4 | 49.9° | 57.8° |
| N12 | C15 | C20 | H9 | 53.9° | 59.1° |
| N12 | C15 | C20 | H10 | 65.8° | 60.9° |
| C20 | C15 | C16 | H2 | 120.1° | 120.0° |
| C15 | C20 | N19 | H9 | 120.1° | 120.1° |
| C15 | C20 | N19 | H10 | 120.1° | 120.0° |
| C20 | C15 | C16 | C17 | 51.1° | 57.7° |
| C15 | C20 | N19 | C18 | 63.8° | 61.8° |
| C20 | C15 | C16 | H3 | 171.5° | 177.6° |
| C20 | C15 | C16 | H4 | 69.4° | 62.2° |
| C15 | C20 | H9 | H10 | 119.6° | 120.0° |
| C20 | C15 | N12 | H15 | 66.5° | 95.0° |
| C15 | C20 | N19 | H16 | 176.1° | 174.1° |
| C16 | C15 | C20 | N19 | 55.5° | 59.2° |
| C15 | C16 | C17 | H3 | 120.4° | 120.0° |
| C15 | C16 | C17 | H4 | 120.4° | 119.8° |
| C15 | C16 | C17 | C18 | 53.3° | 57.7° |
| C15 | C16 | H3 | H4 | 118.6° | 120.2° |
| C15 | C16 | C17 | H5 | 66.9° | 62.3° |
| C15 | C16 | C17 | H6 | 173.4° | 177.5° |
| C16 | C15 | C20 | H9 | 64.6° | 60.8° |
| C16 | C15 | C20 | H10 | 175.7° | 179.2° |
| C16 | C15 | N12 | H15 | 52.9° | 24.9° |
| C20 | N19 | C18 | H16 | 120.1° | 124.1° |
| C20 | N19 | C18 | C17 | 64.2° | 61.7° |
| N19 | C20 | C15 | H2 | 64.6° | 60.7° |
| C20 | N19 | C18 | H7 | 55.6° | 178.3° |
| C20 | N19 | C18 | H8 | 176.0° | 58.3° |
| N19 | C20 | H9 | H10 | 119.6° | 119.9° |
| C16 | C17 | C18 | N19 | 58.4° | 59.2° |
| C16 | C17 | C18 | H5 | 120.2° | 120.0° |
| C16 | C17 | C18 | H6 | 120.2° | 119.9° |
| C17 | C16 | C15 | H2 | 69.0° | 62.3° |
| C17 | C16 | H3 | H4 | 118.7° | 120.1° |
| C16 | C17 | H5 | H6 | 119.5° | 120.1° |
| C16 | C17 | C18 | H7 | 61.5° | 179.2° |
| C16 | C17 | C18 | H8 | 178.2° | 60.8° |
| N19 | C18 | C17 | H7 | 119.8° | 120.0° |
| N19 | C18 | C17 | H8 | 119.8° | 120.0° |
| N19 | C18 | C17 | H5 | 61.8° | 60.8° |
| N19 | C18 | C17 | H6 | 178.5° | 179.1° |
| N19 | C18 | H7 | H8 | 120.6° | 120.0° |
| C18 | N19 | C20 | H9 | 56.4° | 58.3° |
| C18 | N19 | C20 | H10 | 176.1° | 178.2° |
| C18 | C17 | C16 | H3 | 173.7° | 177.6° |
| C18 | C17 | C16 | H4 | 67.2° | 62.2° |
| C18 | C17 | H5 | H6 | 119.5° | 120.1° |
| C17 | C18 | H7 | H8 | 120.6° | 120.0° |
| C17 | C18 | N19 | H16 | 175.6° | 174.1° |
| H1 | C1 | C6 | H12 | 0.2° | 0.3° |
| H2 | C15 | C16 | H3 | 51.5° | 57.6° |
| H2 | C15 | C16 | H4 | 170.6° | 177.8° |
| H2 | C15 | C20 | H9 | 175.2° | 179.2° |
| H2 | C15 | C20 | H10 | 55.5° | 59.2° |
| H2 | C15 | N12 | H15 | 172.9° | 144.9° |
| H3 | C16 | C17 | H5 | 53.6° | 57.6° |
| H3 | C16 | C17 | H6 | 66.2° | 62.5° |
| H4 | C16 | C17 | H5 | 172.7° | 177.8° |
| H4 | C16 | C17 | H6 | 53.0° | 57.7° |
| H5 | C17 | C18 | H7 | 178.4° | 59.2° |
| H5 | C17 | C18 | H8 | 58.0° | 179.2° |
| H6 | C17 | C18 | H7 | 58.7° | 60.9° |
| H6 | C17 | C18 | H8 | 61.7° | 59.1° |
| H7 | C18 | N19 | H16 | 64.5° | 54.1° |
| H8 | C18 | N19 | H16 | 55.9° | 65.9° |
| H9 | C20 | N19 | H16 | 63.8° | 65.8° |
| H10 | C20 | N19 | H16 | 56.0° | 54.1° |
| H13 | C7 | O9 | H18 | 54.4° | 60.0° |
| H14 | C7 | O9 | H18 | 174.7° | 60.0° |
