4BO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N9 | C11 | sing | 1.40Å | 1.36Å | |
| C16 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | O17 | sing | 1.36Å | 1.39Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | C2 | doub | 1.21Å | 1.26Å | |
| C2 | O3 | sing | 1.34Å | 1.26Å | |
| C2 | C4 | sing | 1.51Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C7 | sing | 1.51Å | 1.54Å | |
| O8 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| C5 | N6 | sing | 1.47Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.51Å | 1.40Å | |
| O17 | C18 | sing | 1.43Å | 1.47Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 1.01Å | 1.00Å | |
| N6 | HN6A | sing | 1.01Å | 1.00Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C12 | C11 | N9 | 118.7° | 120.0° |
| C12 | C11 | C16 | 118.7° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.1° | 120.0° |
| C13 | C14 | O17 | 119.3° | 120.0° |
| C19 | C24 | C23 | 119.9° | 120.0° |
| C19 | C24 | H24 | 120.1° | 120.0° |
| C24 | C19 | C20 | 119.6° | 120.0° |
| C24 | C19 | C18 | 121.2° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C24 | C23 | C22 | 120.2° | 120.0° |
| C24 | C23 | H23 | 119.9° | 120.0° |
| N9 | C11 | C16 | 122.2° | 120.0° |
| C11 | N9 | C7 | 124.9° | 120.0° |
| C11 | N9 | HN9 | 117.6° | 120.0° |
| C11 | C16 | C15 | 120.9° | 120.0° |
| C11 | C16 | H16 | 119.5° | 120.1° |
| C15 | C14 | O17 | 121.6° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C14 | O17 | C18 | 114.9° | 117.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| O1 | C2 | O3 | 125.8° | 120.0° |
| O1 | C2 | C4 | 117.5° | 120.0° |
| O3 | C2 | C4 | 116.8° | 120.0° |
| C2 | O3 | HO3 | 109.5° | 116.9° |
| C2 | C4 | C5 | 113.3° | 109.5° |
| C2 | C4 | H4 | 108.2° | 109.5° |
| C2 | C4 | H4A | 107.4° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C5 | C4 | H4A | 107.4° | 109.4° |
| C4 | C5 | C7 | 112.7° | 109.5° |
| C4 | C5 | N6 | 109.7° | 109.5° |
| C4 | C5 | H5 | 107.1° | 109.4° |
| H4 | C4 | H4A | 112.5° | 109.4° |
| C5 | C7 | O8 | 120.2° | 120.0° |
| C5 | C7 | N9 | 114.8° | 120.1° |
| C7 | C5 | N6 | 109.4° | 109.5° |
| C7 | C5 | H5 | 107.4° | 109.4° |
| O8 | C7 | N9 | 124.9° | 120.0° |
| C7 | N9 | HN9 | 117.6° | 120.0° |
| N6 | C5 | H5 | 110.5° | 109.5° |
| C5 | N6 | HN6 | 109.5° | 111.0° |
| C5 | N6 | HN6A | 109.5° | 111.0° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C20 | C19 | C18 | 119.1° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.1° | 119.9° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| C19 | C18 | O17 | 122.9° | 109.5° |
| C19 | C18 | H18 | 105.2° | 109.5° |
| C19 | C18 | H18A | 102.0° | 109.5° |
| O17 | C18 | H18 | 105.2° | 109.5° |
| O17 | C18 | H18A | 102.1° | 109.5° |
| H18 | C18 | H18A | 120.8° | 109.5° |
| HN6 | N6 | HN6A | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C11 | C12 | C13 | H13 | 179.5° | 179.8° |
| C12 | C11 | N9 | C16 | 173.4° | 179.9° |
| C12 | C11 | C16 | C15 | 0.3° | 0.6° |
| C12 | C11 | N9 | C7 | 171.4° | 33.3° |
| C12 | C11 | C16 | H16 | 179.7° | 180.0° |
| C12 | C11 | N9 | HN9 | 8.6° | 146.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | N9 | 173.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.6° | 0.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | O17 | 179.4° | 180.0° |
| H12 | C12 | C13 | C14 | 179.5° | 179.9° |
| H12 | C12 | C13 | H13 | 0.5° | 0.0° |
| H12 | C12 | C11 | N9 | 7.0° | 0.2° |
| H12 | C12 | C11 | C16 | 179.4° | 179.7° |
| C13 | C14 | C15 | O17 | 179.5° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.5° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C13 | C14 | O17 | C18 | 159.0° | 180.0° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| H13 | C13 | C14 | O17 | 0.5° | 0.1° |
| C19 | C24 | C23 | H24 | 180.0° | 179.7° |
| C24 | C19 | C20 | C18 | 178.5° | 180.0° |
| C24 | C19 | C20 | C21 | 0.3° | 0.0° |
| C24 | C19 | C20 | H20 | 179.7° | 179.7° |
| C19 | C24 | C23 | C22 | 0.1° | 0.3° |
| C19 | C24 | C23 | H23 | 179.9° | 179.8° |
| C24 | C19 | C18 | O17 | 19.5° | 90.0° |
| C24 | C19 | C18 | H18 | 100.5° | 150.0° |
| C24 | C19 | C18 | H18A | 132.6° | 30.0° |
| C23 | C24 | C19 | C20 | 0.3° | 0.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.6° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | H22 | 180.0° | 180.0° |
| C23 | C24 | C19 | C18 | 178.1° | 180.0° |
| H24 | C24 | C19 | C20 | 179.7° | 179.7° |
| H24 | C24 | C23 | C22 | 179.8° | 180.0° |
| H24 | C24 | C23 | H23 | 0.2° | 0.1° |
| H24 | C24 | C19 | C18 | 1.9° | 0.3° |
| N9 | C11 | C16 | C15 | 173.1° | 179.5° |
| C11 | N9 | C7 | C5 | 178.4° | 174.7° |
| C11 | N9 | C7 | O8 | 4.6° | 5.3° |
| C11 | N9 | C7 | HN9 | 180.0° | 180.0° |
| N9 | C11 | C16 | H16 | 6.9° | 0.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.9° |
| C11 | C16 | C15 | H16 | 180.0° | 179.4° |
| C11 | C16 | C15 | H15 | 179.7° | 179.7° |
| C16 | C11 | N9 | C7 | 2.0° | 146.8° |
| C16 | C11 | N9 | HN9 | 178.0° | 33.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C15 | C14 | O17 | C18 | 20.5° | 0.0° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| O17 | C14 | C15 | C16 | 179.1° | 179.4° |
| O17 | C14 | C15 | H15 | 0.9° | 0.1° |
| C14 | O17 | C18 | C19 | 97.1° | 180.0° |
| C14 | O17 | C18 | H18 | 22.9° | 60.0° |
| C14 | O17 | C18 | H18A | 149.8° | 60.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.2° |
| O1 | C2 | O3 | C4 | 179.6° | 180.0° |
| O1 | C2 | C4 | C5 | 7.9° | 0.0° |
| O1 | C2 | C4 | H4 | 127.9° | 120.0° |
| O1 | C2 | C4 | H4A | 110.4° | 120.0° |
| O1 | C2 | O3 | HO3 | 0.0° | 0.1° |
| O3 | C2 | C4 | C5 | 172.4° | 180.0° |
| O3 | C2 | C4 | H4 | 52.5° | 60.0° |
| O3 | C2 | C4 | H4A | 69.2° | 60.0° |
| C2 | C4 | C5 | H4 | 120.0° | 120.0° |
| C2 | C4 | C5 | H4A | 118.4° | 120.0° |
| C2 | C4 | H4 | H4A | 118.4° | 120.0° |
| C2 | C4 | C5 | C7 | 73.7° | 175.0° |
| C2 | C4 | C5 | N6 | 164.1° | 65.0° |
| C2 | C4 | C5 | H5 | 44.2° | 55.0° |
| C4 | C2 | O3 | HO3 | 179.6° | 180.0° |
| C5 | C4 | H4 | H4A | 118.4° | 119.9° |
| C4 | C5 | C7 | N6 | 122.3° | 120.0° |
| C4 | C5 | C7 | H5 | 117.7° | 120.0° |
| C4 | C5 | C7 | O8 | 42.9° | 100.0° |
| C4 | C5 | C7 | N9 | 134.3° | 79.9° |
| C4 | C5 | N6 | H5 | 117.8° | 120.0° |
| C4 | C5 | N6 | HN6 | 79.5° | 60.1° |
| C4 | C5 | N6 | HN6A | 40.5° | 64.0° |
| H4 | C4 | C5 | C7 | 46.3° | 54.9° |
| H4 | C4 | C5 | N6 | 75.9° | 175.0° |
| H4 | C4 | C5 | H5 | 164.2° | 65.0° |
| H4A | C4 | C5 | C7 | 167.9° | 65.0° |
| H4A | C4 | C5 | N6 | 45.8° | 55.1° |
| H4A | C4 | C5 | H5 | 74.2° | 175.1° |
| C5 | C7 | O8 | N9 | 176.9° | 180.0° |
| C7 | C5 | N6 | H5 | 118.1° | 120.0° |
| C5 | C7 | N9 | HN9 | 1.6° | 5.2° |
| C7 | C5 | N6 | HN6 | 44.6° | 60.0° |
| C7 | C5 | N6 | HN6A | 164.6° | 176.0° |
| O8 | C7 | C5 | N6 | 165.2° | 20.0° |
| O8 | C7 | C5 | H5 | 74.8° | 140.0° |
| O8 | C7 | N9 | HN9 | 175.4° | 174.7° |
| N9 | C7 | C5 | N6 | 12.0° | 160.0° |
| N9 | C7 | C5 | H5 | 108.0° | 40.0° |
| C5 | N6 | HN6 | HN6A | 120.0° | 124.0° |
| H5 | C5 | N6 | HN6 | 162.7° | 180.0° |
| H5 | C5 | N6 | HN6A | 77.3° | 56.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C19 | C20 | C21 | H21 | 179.8° | 179.7° |
| C20 | C19 | C18 | O17 | 162.1° | 90.0° |
| C20 | C19 | C18 | H18 | 77.9° | 30.0° |
| C20 | C19 | C18 | H18A | 48.9° | 150.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.6° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 178.1° | 180.0° |
| H20 | C20 | C21 | C22 | 179.8° | 180.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| H20 | C20 | C19 | C18 | 1.9° | 0.3° |
| C21 | C22 | C23 | H22 | 180.0° | 179.4° |
| C21 | C22 | C23 | H23 | 180.0° | 179.5° |
| H21 | C21 | C22 | C23 | 180.0° | 179.4° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
| C19 | C18 | O17 | H18 | 120.0° | 120.0° |
| C19 | C18 | O17 | H18A | 113.1° | 120.0° |
| C19 | C18 | H18 | H18A | 114.4° | 120.0° |
| O17 | C18 | H18 | H18A | 114.4° | 120.0° |
