4BQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.51Å | 1.40Å | |
| O18 | C19 | sing | 1.43Å | 1.46Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C15 | O18 | sing | 1.36Å | 1.39Å | |
| C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N10 | C12 | sing | 1.40Å | 1.36Å | |
| C8 | N10 | sing | 1.35Å | 1.35Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | O9 | doub | 1.21Å | 1.24Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| N5 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | O1 | sing | 1.34Å | 1.25Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| N5 | HN5A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C21 | C20 | C25 | 119.7° | 120.0° |
| C21 | C20 | C19 | 120.9° | 120.0° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.0° | 119.9° |
| C25 | C24 | H24 | 120.0° | 120.1° |
| C24 | C25 | C20 | 120.3° | 120.0° |
| C24 | C25 | H25 | 119.9° | 119.9° |
| C20 | C25 | H25 | 119.8° | 120.0° |
| C25 | C20 | C19 | 119.4° | 120.0° |
| C20 | C19 | O18 | 121.6° | 109.5° |
| C20 | C19 | H19 | 105.6° | 109.4° |
| C20 | C19 | H19A | 102.8° | 109.5° |
| O18 | C19 | H19 | 105.6° | 109.5° |
| O18 | C19 | H19A | 102.8° | 109.5° |
| C19 | O18 | C15 | 115.6° | 117.0° |
| H19 | C19 | H19A | 119.5° | 109.5° |
| O18 | C15 | C16 | 122.7° | 120.0° |
| O18 | C15 | C14 | 118.2° | 120.0° |
| C16 | C15 | C14 | 119.0° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C12 | 120.5° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C12 | C17 | H17 | 119.8° | 120.0° |
| C17 | C12 | C13 | 119.0° | 120.0° |
| C17 | C12 | N10 | 123.0° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.6° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C13 | C12 | N10 | 117.8° | 120.0° |
| C12 | N10 | C8 | 125.8° | 120.0° |
| C12 | N10 | HN10 | 117.1° | 120.1° |
| C8 | N10 | HN10 | 117.1° | 119.9° |
| N10 | C8 | C7 | 113.9° | 120.0° |
| N10 | C8 | O9 | 125.3° | 120.0° |
| C7 | C8 | O9 | 120.7° | 120.0° |
| C8 | C7 | C6 | 111.9° | 109.5° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C8 | C7 | H7A | 108.1° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.4° |
| C6 | C7 | H7A | 108.1° | 109.5° |
| C7 | C6 | C4 | 113.2° | 109.5° |
| C7 | C6 | H6 | 108.2° | 109.5° |
| C7 | C6 | H6A | 107.4° | 109.5° |
| H7 | C7 | H7A | 111.4° | 109.5° |
| C4 | C6 | H6 | 108.2° | 109.5° |
| C4 | C6 | H6A | 107.4° | 109.5° |
| C6 | C4 | N5 | 111.1° | 109.5° |
| C6 | C4 | C2 | 108.2° | 109.5° |
| C6 | C4 | H4 | 109.0° | 109.5° |
| H6 | C6 | H6A | 112.5° | 109.4° |
| N5 | C4 | C2 | 108.7° | 109.5° |
| N5 | C4 | H4 | 108.5° | 109.4° |
| C4 | N5 | HN5 | 109.5° | 111.1° |
| C4 | N5 | HN5A | 109.5° | 111.0° |
| C2 | C4 | H4 | 111.4° | 109.4° |
| C4 | C2 | O3 | 117.4° | 120.0° |
| C4 | C2 | O1 | 116.6° | 120.0° |
| O3 | C2 | O1 | 126.0° | 120.0° |
| C2 | O1 | HO1 | 109.5° | 117.0° |
| HN5 | N5 | HN5A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 0.2° | 0.3° |
| C20 | C21 | C22 | H22 | 179.8° | 179.7° |
| C21 | C20 | C25 | C24 | 0.2° | 0.6° |
| C21 | C20 | C25 | C19 | 179.1° | 179.4° |
| C21 | C20 | C25 | H25 | 179.8° | 179.7° |
| C21 | C20 | C19 | O18 | 1.3° | 90.0° |
| C21 | C20 | C19 | H19 | 118.6° | 150.0° |
| C21 | C20 | C19 | H19A | 115.3° | 30.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.3° | 0.5° |
| C22 | C21 | C20 | C19 | 178.8° | 180.0° |
| H21 | C21 | C22 | C23 | 179.8° | 180.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.0° |
| H21 | C21 | C20 | C25 | 179.7° | 179.7° |
| H21 | C21 | C20 | C19 | 1.2° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.1° | 0.3° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| H23 | C23 | C24 | C25 | 180.0° | 180.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| C24 | C25 | C20 | H25 | 180.0° | 179.7° |
| C24 | C25 | C20 | C19 | 178.9° | 180.0° |
| H24 | C24 | C25 | C20 | 179.9° | 179.7° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| C25 | C20 | C19 | O18 | 179.5° | 89.4° |
| C25 | C20 | C19 | H19 | 60.5° | 30.6° |
| C25 | C20 | C19 | H19A | 65.5° | 150.6° |
| H25 | C25 | C20 | C19 | 1.1° | 0.3° |
| C20 | C19 | O18 | H19 | 120.0° | 120.0° |
| C20 | C19 | O18 | H19A | 114.0° | 120.0° |
| C20 | C19 | H19 | H19A | 115.0° | 120.0° |
| C20 | C19 | O18 | C15 | 97.6° | 180.0° |
| O18 | C19 | H19 | H19A | 115.0° | 120.0° |
| C19 | O18 | C15 | C16 | 0.6° | 180.0° |
| C19 | O18 | C15 | C14 | 179.8° | 0.3° |
| H19 | C19 | O18 | C15 | 22.4° | 60.0° |
| H19A | C19 | O18 | C15 | 148.4° | 60.0° |
| O18 | C15 | C16 | C14 | 179.6° | 179.7° |
| O18 | C15 | C16 | C17 | 179.1° | 180.0° |
| O18 | C15 | C16 | H16 | 0.9° | 0.0° |
| O18 | C15 | C14 | C13 | 179.3° | 179.9° |
| O18 | C15 | C14 | H14 | 0.7° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.2° |
| C16 | C15 | C14 | H14 | 179.7° | 179.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.2° |
| C14 | C15 | C16 | H16 | 179.6° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C16 | C17 | C12 | H17 | 180.0° | 179.9° |
| C16 | C17 | C12 | C13 | 0.4° | 0.3° |
| C16 | C17 | C12 | N10 | 173.3° | 180.0° |
| H16 | C16 | C17 | C12 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| C17 | C12 | C13 | C14 | 0.6° | 0.4° |
| C17 | C12 | C13 | N10 | 174.0° | 179.7° |
| C17 | C12 | C13 | H13 | 179.4° | 179.7° |
| C17 | C12 | N10 | C8 | 1.6° | 33.3° |
| C17 | C12 | N10 | HN10 | 178.5° | 146.7° |
| H17 | C17 | C12 | C13 | 179.6° | 179.8° |
| H17 | C17 | C12 | N10 | 6.7° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | N10 | 173.4° | 180.0° |
| H14 | C14 | C13 | C12 | 179.8° | 180.0° |
| H14 | C14 | C13 | H13 | 0.2° | 0.0° |
| C13 | C12 | N10 | C8 | 172.2° | 146.4° |
| C13 | C12 | N10 | HN10 | 7.8° | 33.6° |
| H13 | C13 | C12 | N10 | 6.6° | 0.0° |
| C12 | N10 | C8 | HN10 | 180.0° | 179.9° |
| C12 | N10 | C8 | C7 | 179.1° | 174.7° |
| C12 | N10 | C8 | O9 | 6.2° | 5.3° |
| N10 | C8 | C7 | O9 | 175.0° | 180.0° |
| N10 | C8 | C7 | C6 | 154.5° | 180.0° |
| N10 | C8 | C7 | H7 | 85.5° | 60.0° |
| N10 | C8 | C7 | H7A | 35.6° | 60.0° |
| HN10 | N10 | C8 | C7 | 0.9° | 5.3° |
| HN10 | N10 | C8 | O9 | 173.8° | 174.8° |
| C8 | C7 | C6 | H7 | 120.0° | 119.9° |
| C8 | C7 | C6 | H7A | 118.9° | 120.0° |
| C8 | C7 | H7 | H7A | 119.0° | 120.0° |
| C8 | C7 | C6 | C4 | 88.0° | 180.0° |
| C8 | C7 | C6 | H6 | 152.0° | 60.0° |
| C8 | C7 | C6 | H6A | 30.3° | 60.0° |
| O9 | C8 | C7 | C6 | 20.5° | 0.0° |
| O9 | C8 | C7 | H7 | 99.5° | 120.0° |
| O9 | C8 | C7 | H7A | 139.4° | 120.0° |
| C6 | C7 | H7 | H7A | 119.0° | 120.1° |
| C7 | C6 | C4 | H6 | 120.0° | 120.0° |
| C7 | C6 | C4 | H6A | 118.3° | 120.0° |
| C7 | C6 | H6 | H6A | 118.4° | 120.0° |
| C7 | C6 | C4 | N5 | 48.0° | 65.0° |
| C7 | C6 | C4 | C2 | 167.2° | 175.0° |
| C7 | C6 | C4 | H4 | 71.5° | 55.0° |
| H7 | C7 | C6 | C4 | 32.0° | 60.0° |
| H7 | C7 | C6 | H6 | 88.0° | 180.0° |
| H7 | C7 | C6 | H6A | 150.3° | 60.0° |
| H7A | C7 | C6 | C4 | 153.0° | 60.0° |
| H7A | C7 | C6 | H6 | 33.1° | 60.0° |
| H7A | C7 | C6 | H6A | 88.6° | 179.9° |
| C4 | C6 | H6 | H6A | 118.5° | 120.0° |
| C6 | C4 | N5 | C2 | 118.9° | 120.1° |
| C6 | C4 | N5 | H4 | 119.8° | 120.0° |
| C6 | C4 | C2 | H4 | 119.8° | 120.0° |
| C6 | C4 | C2 | O3 | 102.9° | 100.0° |
| C6 | C4 | C2 | O1 | 76.1° | 80.0° |
| C6 | C4 | N5 | HN5 | 136.7° | 176.1° |
| C6 | C4 | N5 | HN5A | 103.3° | 60.0° |
| H6 | C6 | C4 | N5 | 168.0° | 175.0° |
| H6 | C6 | C4 | C2 | 72.8° | 55.0° |
| H6 | C6 | C4 | H4 | 48.5° | 65.0° |
| H6A | C6 | C4 | N5 | 70.3° | 55.1° |
| H6A | C6 | C4 | C2 | 48.9° | 65.0° |
| H6A | C6 | C4 | H4 | 170.2° | 175.1° |
| N5 | C4 | C2 | H4 | 119.5° | 119.9° |
| N5 | C4 | C2 | O3 | 136.3° | 20.0° |
| N5 | C4 | C2 | O1 | 44.6° | 159.9° |
| C4 | N5 | HN5 | HN5A | 120.0° | 123.9° |
| C4 | C2 | O3 | O1 | 178.9° | 179.9° |
| C4 | C2 | O1 | HO1 | 178.9° | 180.0° |
| C2 | C4 | N5 | HN5 | 104.4° | 63.9° |
| C2 | C4 | N5 | HN5A | 15.6° | 60.1° |
| H4 | C4 | C2 | O3 | 16.9° | 140.0° |
| H4 | C4 | C2 | O1 | 164.1° | 40.0° |
| H4 | C4 | N5 | HN5 | 16.9° | 56.0° |
| H4 | C4 | N5 | HN5A | 136.9° | 180.0° |
| O3 | C2 | O1 | HO1 | 0.0° | 0.1° |
