3B9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.37Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.38Å | |
| C2 | C4 | doub | 1.42Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | N5 | sing | 1.38Å | 1.39Å | |
| C3 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| C3 | N2 | doub | 1.34Å | 1.36Å | Aromatic |
| C3 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | C11 | sing | 1.53Å | 1.56Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | N3 | doub | 1.31Å | 1.39Å | Aromatic |
| C9 | N6 | sing | 1.46Å | 1.46Å | |
| N6 | C12 | sing | 1.35Å | 1.37Å | |
| C12 | O1 | doub | 1.22Å | 1.24Å | |
| C12 | C13 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | O2 | sing | 1.36Å | 1.41Å | |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| O2 | C19 | sing | 1.36Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C15 | C14 | C13 | 119.7° | 119.9° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C15 | C14 | H14 | 120.2° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.2° |
| C15 | C16 | O2 | 118.6° | 119.9° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| N1 | C1 | N2 | 122.4° | 122.9° |
| N1 | C1 | N4 | 118.8° | 118.6° |
| C1 | N1 | C2 | 119.3° | 121.3° |
| N2 | C1 | N4 | 118.8° | 118.6° |
| C1 | N2 | C3 | 119.6° | 120.6° |
| C1 | N4 | HN4 | 109.5° | 120.0° |
| C1 | N4 | HN4A | 109.5° | 120.0° |
| C4 | C2 | N1 | 121.1° | 118.2° |
| C4 | C2 | N5 | 121.2° | 120.9° |
| C2 | C4 | C3 | 116.5° | 118.6° |
| C2 | C4 | C5 | 126.0° | 122.1° |
| N1 | C2 | N5 | 117.7° | 120.9° |
| C2 | N5 | HN5 | 109.5° | 120.0° |
| C2 | N5 | HN5A | 109.4° | 119.9° |
| C4 | C3 | N2 | 121.2° | 118.5° |
| C4 | C3 | N3 | 120.9° | 119.8° |
| C3 | C4 | C5 | 117.5° | 119.3° |
| N2 | C3 | N3 | 117.8° | 121.7° |
| C3 | N3 | C7 | 121.5° | 121.2° |
| C7 | C8 | C9 | 107.2° | 109.5° |
| C7 | C8 | C10 | 110.8° | 109.5° |
| C7 | C8 | C11 | 113.4° | 109.5° |
| C8 | C7 | C6 | 120.8° | 119.1° |
| C8 | C7 | N3 | 118.6° | 119.1° |
| C9 | C8 | C10 | 109.6° | 109.5° |
| C9 | C8 | C11 | 109.6° | 109.5° |
| C8 | C9 | N6 | 116.4° | 109.5° |
| C8 | C9 | H9 | 107.2° | 109.5° |
| C8 | C9 | H9A | 105.6° | 109.4° |
| C10 | C8 | C11 | 106.2° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.5° | 109.5° |
| C8 | C11 | H11 | 109.5° | 109.5° |
| C8 | C11 | H11A | 109.5° | 109.5° |
| C8 | C11 | H11B | 109.5° | 109.5° |
| C4 | C5 | C6 | 121.2° | 118.1° |
| C4 | C5 | H5 | 119.4° | 120.9° |
| C5 | C6 | C7 | 118.2° | 119.9° |
| C6 | C5 | H5 | 119.4° | 121.0° |
| C5 | C6 | H6 | 120.9° | 120.1° |
| C6 | C7 | N3 | 120.6° | 121.8° |
| C7 | C6 | H6 | 120.9° | 120.1° |
| C9 | N6 | C12 | 124.1° | 120.0° |
| N6 | C9 | H9 | 107.2° | 109.5° |
| N6 | C9 | H9A | 105.6° | 109.5° |
| C9 | N6 | HN6 | 117.9° | 120.0° |
| N6 | C12 | O1 | 123.0° | 120.0° |
| N6 | C12 | C13 | 118.4° | 120.0° |
| C12 | N6 | HN6 | 117.9° | 120.0° |
| O1 | C12 | C13 | 118.5° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.1° |
| C12 | C13 | C18 | 119.7° | 120.1° |
| C14 | C13 | C18 | 120.7° | 119.8° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C13 | C18 | C17 | 119.7° | 119.9° |
| C13 | C18 | H18 | 120.2° | 120.0° |
| C17 | C16 | O2 | 121.8° | 119.9° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C16 | O2 | C19 | 121.9° | 118.1° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| O2 | C19 | C20 | 123.4° | 120.1° |
| O2 | C19 | C24 | 116.7° | 120.0° |
| C20 | C19 | C24 | 119.9° | 119.9° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C19 | C24 | C23 | 119.9° | 119.9° |
| C19 | C24 | H24 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.1° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.1° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | H23 | 119.9° | 119.9° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.1° |
| H9 | C9 | H9A | 115.1° | 109.5° |
| HN4 | N4 | HN4A | 109.5° | 120.0° |
| HN5 | N5 | HN5A | 109.5° | 120.1° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.4° | 109.4° |
| H11 | C11 | H11A | 109.4° | 109.4° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 179.8° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.3° | 0.1° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | O2 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | C17 | O2 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | O2 | C19 | 179.0° | 67.4° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| N1 | C1 | N2 | N4 | 179.9° | 179.8° |
| C1 | N1 | C2 | C4 | 0.1° | 0.0° |
| C1 | N1 | C2 | N5 | 180.0° | 180.0° |
| N1 | C1 | N2 | C3 | 0.0° | 0.1° |
| N1 | C1 | N4 | HN4 | 122.7° | 0.1° |
| N1 | C1 | N4 | HN4A | 117.3° | 180.0° |
| N2 | C1 | N1 | C2 | 0.0° | 0.0° |
| C1 | N2 | C3 | C4 | 0.1° | 0.1° |
| C1 | N2 | C3 | N3 | 179.9° | 180.0° |
| N2 | C1 | N4 | HN4 | 57.4° | 179.7° |
| N2 | C1 | N4 | HN4A | 62.6° | 0.2° |
| N4 | C1 | N1 | C2 | 179.9° | 179.7° |
| N4 | C1 | N2 | C3 | 179.9° | 179.7° |
| C1 | N4 | HN4 | HN4A | 120.0° | 179.9° |
| C4 | C2 | N1 | N5 | 179.9° | 180.0° |
| C2 | C4 | C3 | C5 | 179.9° | 180.0° |
| C2 | C4 | C3 | N2 | 0.1° | 0.1° |
| C2 | C4 | C3 | N3 | 179.9° | 180.0° |
| C2 | C4 | C5 | C6 | 179.9° | 180.0° |
| C2 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C2 | N5 | HN5 | 87.4° | 0.0° |
| C4 | C2 | N5 | HN5A | 32.6° | 180.0° |
| N1 | C2 | C4 | C3 | 0.1° | 0.0° |
| N1 | C2 | C4 | C5 | 179.9° | 180.0° |
| N1 | C2 | N5 | HN5 | 92.5° | 180.0° |
| N1 | C2 | N5 | HN5A | 147.4° | 0.0° |
| N5 | C2 | C4 | C3 | 179.9° | 179.9° |
| N5 | C2 | C4 | C5 | 0.0° | 0.1° |
| C2 | N5 | HN5 | HN5A | 120.0° | 180.0° |
| C4 | C3 | N2 | N3 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | N3 | C7 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| N2 | C3 | C4 | C5 | 179.9° | 180.0° |
| N2 | C3 | N3 | C7 | 180.0° | 179.9° |
| C3 | N3 | C7 | C8 | 179.2° | 180.0° |
| N3 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | N3 | C7 | C6 | 0.3° | 0.0° |
| C7 | C8 | C9 | C10 | 120.4° | 120.0° |
| C7 | C8 | C9 | C11 | 123.5° | 120.0° |
| C7 | C8 | C10 | C11 | 123.6° | 120.0° |
| C8 | C7 | C6 | C5 | 179.2° | 180.0° |
| C8 | C7 | C6 | N3 | 178.9° | 180.0° |
| C7 | C8 | C9 | N6 | 179.4° | 180.0° |
| C8 | C7 | C6 | H6 | 0.8° | 0.1° |
| C7 | C8 | C9 | H9 | 60.6° | 60.0° |
| C7 | C8 | C9 | H9A | 62.6° | 60.0° |
| C7 | C8 | C10 | H10 | 124.6° | 60.0° |
| C7 | C8 | C10 | H10A | 115.4° | 179.9° |
| C7 | C8 | C10 | H10B | 4.6° | 60.0° |
| C7 | C8 | C11 | H11 | 68.0° | 60.0° |
| C7 | C8 | C11 | H11A | 172.0° | 180.0° |
| C7 | C8 | C11 | H11B | 52.0° | 60.0° |
| C9 | C8 | C10 | C11 | 118.3° | 120.0° |
| C9 | C8 | C7 | C6 | 94.7° | 165.0° |
| C9 | C8 | C7 | N3 | 84.2° | 15.0° |
| C8 | C9 | N6 | H9 | 120.0° | 120.0° |
| C8 | C9 | N6 | H9A | 116.8° | 120.0° |
| C8 | C9 | N6 | C12 | 105.2° | 180.0° |
| C8 | C9 | H9 | H9A | 117.1° | 119.9° |
| C9 | C8 | C10 | H10 | 117.2° | 180.0° |
| C9 | C8 | C10 | H10A | 2.8° | 59.9° |
| C9 | C8 | C10 | H10B | 122.8° | 60.0° |
| C9 | C8 | C11 | H11 | 51.7° | 60.0° |
| C9 | C8 | C11 | H11A | 68.2° | 60.0° |
| C9 | C8 | C11 | H11B | 171.7° | 180.0° |
| C8 | C9 | N6 | HN6 | 74.8° | 0.0° |
| C10 | C8 | C7 | C6 | 145.6° | 75.0° |
| C10 | C8 | C7 | N3 | 35.4° | 105.0° |
| C10 | C8 | C9 | N6 | 59.0° | 60.0° |
| C10 | C8 | C9 | H9 | 179.1° | 180.0° |
| C10 | C8 | C9 | H9A | 57.7° | 60.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C8 | C11 | H11 | 170.0° | 180.0° |
| C10 | C8 | C11 | H11A | 50.1° | 60.0° |
| C10 | C8 | C11 | H11B | 70.0° | 60.0° |
| C11 | C8 | C7 | C6 | 26.3° | 45.0° |
| C11 | C8 | C7 | N3 | 154.7° | 135.0° |
| C11 | C8 | C9 | N6 | 57.1° | 60.0° |
| C11 | C8 | C9 | H9 | 62.9° | 60.1° |
| C11 | C8 | C9 | H9A | 173.9° | 180.0° |
| C11 | C8 | C10 | H10 | 1.1° | 60.0° |
| C11 | C8 | C10 | H10A | 121.1° | 60.0° |
| C11 | C8 | C10 | H10B | 119.0° | 180.0° |
| C8 | C11 | H11 | H11A | 120.0° | 120.0° |
| C8 | C11 | H11 | H11B | 120.0° | 120.0° |
| C8 | C11 | H11A | H11B | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N3 | 0.3° | 0.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| N3 | C7 | C6 | H6 | 179.7° | 180.0° |
| C9 | N6 | C12 | HN6 | 180.0° | 180.0° |
| C9 | N6 | C12 | O1 | 0.8° | 0.0° |
| C9 | N6 | C12 | C13 | 179.0° | 180.0° |
| N6 | C9 | H9 | H9A | 117.1° | 120.0° |
| N6 | C12 | O1 | C13 | 179.8° | 180.0° |
| N6 | C12 | C13 | C14 | 0.6° | 180.0° |
| N6 | C12 | C13 | C18 | 179.3° | 0.0° |
| C12 | N6 | C9 | H9 | 14.8° | 60.0° |
| C12 | N6 | C9 | H9A | 138.0° | 60.0° |
| O1 | C12 | C13 | C14 | 179.6° | 0.0° |
| O1 | C12 | C13 | C18 | 0.5° | 180.0° |
| O1 | C12 | N6 | HN6 | 179.2° | 180.0° |
| C12 | C13 | C14 | C18 | 179.9° | 179.9° |
| C12 | C13 | C18 | C17 | 179.9° | 180.0° |
| C13 | C12 | N6 | HN6 | 1.0° | 0.0° |
| C12 | C13 | C14 | H14 | 0.2° | 0.1° |
| C12 | C13 | C18 | H18 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C13 | C18 | H18 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | C13 | C14 | H14 | 179.7° | 180.0° |
| C13 | C18 | C17 | H17 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C16 | O2 | C19 | 0.8° | 112.6° |
| C17 | C16 | C15 | H15 | 179.8° | 179.7° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| O2 | C16 | C17 | C18 | 179.6° | 180.0° |
| C16 | O2 | C19 | C20 | 77.1° | 173.9° |
| C16 | O2 | C19 | C24 | 103.3° | 5.9° |
| O2 | C16 | C15 | H15 | 0.3° | 0.4° |
| O2 | C16 | C17 | H17 | 0.5° | 0.1° |
| O2 | C19 | C20 | C24 | 179.6° | 179.8° |
| O2 | C19 | C20 | C21 | 179.9° | 180.0° |
| O2 | C19 | C24 | C23 | 179.8° | 179.7° |
| O2 | C19 | C20 | H20 | 0.1° | 0.0° |
| O2 | C19 | C24 | H24 | 0.2° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C24 | C23 | 0.2° | 0.6° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | C24 | H24 | 179.8° | 179.7° |
| C24 | C19 | C20 | C21 | 0.3° | 0.2° |
| C19 | C24 | C23 | C22 | 0.0° | 0.6° |
| C19 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C19 | C20 | H20 | 179.7° | 179.8° |
| C19 | C24 | C23 | H23 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C21 | C20 | H20 | 179.8° | 179.9° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C23 | C22 | C21 | H21 | 180.0° | 179.9° |
| C22 | C23 | C24 | H24 | 180.0° | 179.7° |
| C24 | C23 | C22 | H22 | 179.9° | 179.8° |
| H15 | C15 | C14 | H14 | 0.1° | 0.4° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H9 | C9 | N6 | HN6 | 165.2° | 120.1° |
| H9A | C9 | N6 | HN6 | 42.0° | 119.9° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.1° |
