D27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.48Å | |
| C1 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N4 | sing | 1.41Å | 1.41Å | |
| C2 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | O11 | doub | 1.21Å | 1.21Å | |
| C3 | O15 | sing | 1.35Å | 1.35Å | |
| N4 | C5 | sing | 1.37Å | 1.37Å | |
| C5 | C6 | sing | 1.46Å | 1.46Å | |
| C5 | O12 | doub | 1.22Å | 1.22Å | |
| C6 | C8 | doub | 1.35Å | 1.35Å | |
| C7 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | O17 | sing | 1.37Å | 1.37Å | |
| C8 | C13 | sing | 1.47Å | 1.47Å | |
| C9 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | O19 | sing | 1.38Å | 1.38Å | |
| C10 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C16 | doub | 1.42Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| O17 | C21 | sing | 1.44Å | 1.44Å | |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| O19 | C22 | sing | 1.44Å | 1.44Å | |
| C20 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H4 | sing | 1.00Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O15 | H15 | sing | 0.95Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C21 | H213 | sing | 1.10Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C22 | H223 | sing | 1.10Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 122.2° | 122.2° |
| C2 | C1 | C18 | 119.8° | 119.8° |
| C1 | C2 | N4 | 120.9° | 120.9° |
| C1 | C2 | C20 | 117.6° | 117.6° |
| C3 | C1 | C18 | 118.0° | 118.0° |
| C1 | C3 | O11 | 121.1° | 121.1° |
| C1 | C3 | O15 | 120.0° | 120.0° |
| C1 | C18 | C23 | 121.0° | 121.0° |
| C1 | C18 | H18 | 119.5° | 119.5° |
| N4 | C2 | C20 | 121.3° | 121.3° |
| C2 | N4 | C5 | 126.7° | 126.7° |
| C2 | N4 | H4 | 116.6° | 116.6° |
| C2 | C20 | C24 | 122.1° | 122.1° |
| C2 | C20 | H20 | 118.9° | 118.9° |
| O11 | C3 | O15 | 118.8° | 118.8° |
| C3 | O15 | H15 | 109.5° | 109.5° |
| N4 | C5 | C6 | 120.9° | 120.9° |
| N4 | C5 | O12 | 123.0° | 123.0° |
| C5 | N4 | H4 | 116.6° | 116.6° |
| C6 | C5 | O12 | 116.2° | 116.2° |
| C5 | C6 | C8 | 120.3° | 120.3° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C6 | C8 | C13 | 124.1° | 124.1° |
| C8 | C6 | H6 | 119.9° | 119.9° |
| C6 | C8 | H8 | 117.9° | 117.9° |
| C9 | C7 | C10 | 120.1° | 120.1° |
| C9 | C7 | O17 | 120.8° | 120.8° |
| C7 | C9 | C14 | 119.3° | 119.3° |
| C7 | C9 | O19 | 118.5° | 118.5° |
| C10 | C7 | O17 | 119.1° | 119.1° |
| C7 | C10 | C13 | 120.9° | 120.9° |
| C7 | C10 | H10 | 119.6° | 119.6° |
| C7 | O17 | C21 | 110.0° | 110.0° |
| C8 | C13 | C10 | 116.2° | 116.2° |
| C8 | C13 | C16 | 124.3° | 124.3° |
| C13 | C8 | H8 | 117.9° | 117.9° |
| C14 | C9 | O19 | 122.2° | 122.2° |
| C9 | C14 | C16 | 120.7° | 120.7° |
| C9 | C14 | H14 | 119.7° | 119.7° |
| C9 | O19 | C22 | 112.3° | 112.3° |
| C10 | C13 | C16 | 119.5° | 119.5° |
| C13 | C10 | H10 | 119.6° | 119.6° |
| C13 | C16 | C14 | 119.5° | 119.5° |
| C13 | C16 | H16 | 120.3° | 120.3° |
| C16 | C14 | H14 | 119.6° | 119.6° |
| C14 | C16 | H16 | 120.3° | 120.3° |
| O17 | C21 | H211 | 109.5° | 109.5° |
| O17 | C21 | H212 | 109.5° | 109.5° |
| O17 | C21 | H213 | 109.5° | 109.5° |
| C18 | C23 | C24 | 120.0° | 120.0° |
| C23 | C18 | H18 | 119.5° | 119.5° |
| C18 | C23 | H23 | 120.0° | 120.0° |
| O19 | C22 | H221 | 109.5° | 109.5° |
| O19 | C22 | H222 | 109.5° | 109.5° |
| O19 | C22 | H223 | 109.5° | 109.5° |
| C20 | C24 | C23 | 119.5° | 119.5° |
| C24 | C20 | H20 | 119.0° | 119.0° |
| C20 | C24 | H24 | 120.3° | 120.3° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.3° | 120.3° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C18 | 178.4° | 178.4° |
| C1 | C2 | N4 | C20 | 175.8° | 175.8° |
| C2 | C1 | C3 | O11 | 0.5° | 0.5° |
| C2 | C1 | C3 | O15 | 179.3° | 179.3° |
| C1 | C2 | N4 | C5 | 177.4° | 177.4° |
| C2 | C1 | C18 | C23 | 0.6° | 0.6° |
| C1 | C2 | C20 | C24 | 1.4° | 1.4° |
| C2 | C1 | C18 | H18 | 179.4° | 179.4° |
| C1 | C2 | N4 | H4 | 2.6° | 2.6° |
| C1 | C2 | C20 | H20 | 178.6° | 178.6° |
| C3 | C1 | C2 | N4 | 4.5° | 4.5° |
| C3 | C1 | C2 | C20 | 179.5° | 179.5° |
| C1 | C3 | O11 | O15 | 178.8° | 178.8° |
| C3 | C1 | C18 | C23 | 179.0° | 179.0° |
| C3 | C1 | C18 | H18 | 1.0° | 1.0° |
| C1 | C3 | O15 | H15 | 178.8° | 178.8° |
| C18 | C1 | C2 | N4 | 177.1° | 177.1° |
| C18 | C1 | C2 | C20 | 1.2° | 1.2° |
| C18 | C1 | C3 | O11 | 177.8° | 177.8° |
| C18 | C1 | C3 | O15 | 1.0° | 1.0° |
| C1 | C18 | C23 | H18 | 180.0° | 180.0° |
| C1 | C18 | C23 | C24 | 0.1° | 0.1° |
| C1 | C18 | C23 | H23 | 180.0° | 179.9° |
| C2 | N4 | C5 | H4 | 180.0° | 180.0° |
| C2 | N4 | C5 | C6 | 176.6° | 176.6° |
| C2 | N4 | C5 | O12 | 3.1° | 3.1° |
| N4 | C2 | C20 | C24 | 177.3° | 177.3° |
| N4 | C2 | C20 | H20 | 2.7° | 2.7° |
| C20 | C2 | N4 | C5 | 6.8° | 6.8° |
| C2 | C20 | C24 | H20 | 180.0° | 180.0° |
| C2 | C20 | C24 | C23 | 0.9° | 0.9° |
| C20 | C2 | N4 | H4 | 173.2° | 173.2° |
| C2 | C20 | C24 | H24 | 179.1° | 179.1° |
| O11 | C3 | O15 | H15 | 0.0° | 0.0° |
| N4 | C5 | C6 | O12 | 179.8° | 179.8° |
| N4 | C5 | C6 | C8 | 1.3° | 1.3° |
| N4 | C5 | C6 | H6 | 178.8° | 178.8° |
| C5 | C6 | C8 | H6 | 180.0° | 180.0° |
| C5 | C6 | C8 | C13 | 178.8° | 178.8° |
| C6 | C5 | N4 | H4 | 3.4° | 3.4° |
| C5 | C6 | C8 | H8 | 1.2° | 1.2° |
| O12 | C5 | C6 | C8 | 178.5° | 178.5° |
| O12 | C5 | N4 | H4 | 176.9° | 176.9° |
| O12 | C5 | C6 | H6 | 1.5° | 1.5° |
| C6 | C8 | C13 | H8 | 180.0° | 180.0° |
| C6 | C8 | C13 | C10 | 155.7° | 155.7° |
| C6 | C8 | C13 | C16 | 24.5° | 24.5° |
| C9 | C7 | C10 | O17 | 179.0° | 179.0° |
| C7 | C9 | C14 | O19 | 178.3° | 178.3° |
| C9 | C7 | C10 | C13 | 0.6° | 0.6° |
| C7 | C9 | C14 | C16 | 0.6° | 0.6° |
| C9 | C7 | O17 | C21 | 113.8° | 113.8° |
| C7 | C9 | O19 | C22 | 127.0° | 127.0° |
| C9 | C7 | C10 | H10 | 179.3° | 179.3° |
| C7 | C9 | C14 | H14 | 179.4° | 179.4° |
| C7 | C10 | C13 | C8 | 179.0° | 179.0° |
| C10 | C7 | C9 | C14 | 0.1° | 0.1° |
| C10 | C7 | C9 | O19 | 178.4° | 178.4° |
| C7 | C10 | C13 | H10 | 180.0° | 180.0° |
| C7 | C10 | C13 | C16 | 0.8° | 0.8° |
| C10 | C7 | O17 | C21 | 67.2° | 67.2° |
| O17 | C7 | C9 | C14 | 178.9° | 178.9° |
| O17 | C7 | C9 | O19 | 0.6° | 0.6° |
| O17 | C7 | C10 | C13 | 179.7° | 179.7° |
| O17 | C7 | C10 | H10 | 0.3° | 0.3° |
| C7 | O17 | C21 | H211 | 150.3° | 150.3° |
| C7 | O17 | C21 | H212 | 89.7° | 89.7° |
| C7 | O17 | C21 | H213 | 30.4° | 30.4° |
| C8 | C13 | C10 | C16 | 179.8° | 179.8° |
| C8 | C13 | C16 | C14 | 179.5° | 179.5° |
| C13 | C8 | C6 | H6 | 1.1° | 1.1° |
| C8 | C13 | C10 | H10 | 1.0° | 1.0° |
| C8 | C13 | C16 | H16 | 0.5° | 0.5° |
| C9 | C14 | C16 | C13 | 0.4° | 0.4° |
| C9 | C14 | C16 | H14 | 180.0° | 180.0° |
| C14 | C9 | O19 | C22 | 54.7° | 54.7° |
| C9 | C14 | C16 | H16 | 179.6° | 179.6° |
| O19 | C9 | C14 | C16 | 178.9° | 178.9° |
| O19 | C9 | C14 | H14 | 1.1° | 1.1° |
| C9 | O19 | C22 | H221 | 19.0° | 19.0° |
| C9 | O19 | C22 | H222 | 139.0° | 139.0° |
| C9 | O19 | C22 | H223 | 101.0° | 101.0° |
| C10 | C13 | C16 | C14 | 0.3° | 0.3° |
| C10 | C13 | C8 | H8 | 24.3° | 24.3° |
| C10 | C13 | C16 | H16 | 179.7° | 179.7° |
| C13 | C16 | C14 | H16 | 180.0° | 180.0° |
| C16 | C13 | C8 | H8 | 155.5° | 155.5° |
| C16 | C13 | C10 | H10 | 179.1° | 179.1° |
| C13 | C16 | C14 | H14 | 179.6° | 179.6° |
| O17 | C21 | H211 | H212 | 120.0° | 120.0° |
| O17 | C21 | H211 | H213 | 120.0° | 120.0° |
| O17 | C21 | H212 | H213 | 120.0° | 120.0° |
| C18 | C23 | C24 | C20 | 0.2° | 0.2° |
| C18 | C23 | C24 | H23 | 180.0° | 180.0° |
| C18 | C23 | C24 | H24 | 179.8° | 179.8° |
| O19 | C22 | H221 | H222 | 120.0° | 120.0° |
| O19 | C22 | H221 | H223 | 120.0° | 120.0° |
| O19 | C22 | H222 | H223 | 120.0° | 120.0° |
| C20 | C24 | C23 | H24 | 180.0° | 180.0° |
| C20 | C24 | C23 | H23 | 179.8° | 179.8° |
| C24 | C23 | C18 | H18 | 179.9° | 179.9° |
| C23 | C24 | C20 | H20 | 179.1° | 179.1° |
| H18 | C18 | C23 | H23 | 0.0° | 0.1° |
| H20 | C20 | C24 | H24 | 0.9° | 0.9° |
| H6 | C6 | C8 | H8 | 178.9° | 178.9° |
| H14 | C14 | C16 | H16 | 0.4° | 0.4° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.2° |
| H221 | C22 | H222 | H223 | 119.9° | 120.0° |
