6I9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C26 | C27 | doub | 1.36Å | 1.36Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| N24 | C25 | doub | 1.34Å | 1.34Å | Aromatic |
| N24 | C16 | sing | 1.32Å | 1.31Å | Aromatic |
| C27 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.48Å | |
| C17 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N6 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C7 | N6 | sing | 1.40Å | 1.40Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.42Å | 1.43Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C10 | N11 | sing | 1.39Å | 1.40Å | |
| N11 | C14 | sing | 1.48Å | 1.47Å | |
| C14 | C13 | sing | 1.54Å | 1.55Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 107.1° | 109.5° |
| C4 | C3 | C5 | 109.0° | 109.4° |
| C3 | C4 | H1 | 109.5° | 109.4° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C4 | C3 | H16 | 109.6° | 109.4° |
| O1 | C2 | C3 | 117.3° | 120.0° |
| O1 | C2 | N6 | 124.3° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.1° |
| C19 | C18 | C17 | 119.8° | 119.8° |
| C19 | C18 | H22 | 120.1° | 120.1° |
| C18 | C19 | H23 | 119.8° | 119.9° |
| C19 | C20 | C21 | 122.5° | 119.8° |
| C19 | C20 | C22 | 119.5° | 120.2° |
| C20 | C19 | H23 | 119.8° | 120.0° |
| C18 | C17 | C16 | 125.5° | 120.1° |
| C18 | C17 | C23 | 118.3° | 119.7° |
| C17 | C18 | H22 | 120.1° | 120.1° |
| C21 | C20 | C22 | 118.0° | 119.9° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.4° |
| C27 | C26 | C25 | 121.2° | 120.0° |
| C26 | C27 | C7 | 121.2° | 121.0° |
| C27 | C26 | H15 | 119.4° | 120.0° |
| C26 | C27 | H25 | 119.4° | 119.5° |
| C26 | C25 | N24 | 120.4° | 120.7° |
| C26 | C25 | C9 | 118.8° | 119.3° |
| C25 | C26 | H15 | 119.4° | 120.0° |
| C20 | C22 | C23 | 120.3° | 120.1° |
| C20 | C22 | H14 | 119.9° | 119.9° |
| C25 | N24 | C16 | 121.6° | 121.6° |
| N24 | C25 | C9 | 120.8° | 120.0° |
| N24 | C16 | C17 | 117.6° | 119.2° |
| N24 | C16 | C15 | 121.2° | 121.6° |
| C27 | C7 | N6 | 125.7° | 119.7° |
| C27 | C7 | C8 | 118.5° | 120.5° |
| C7 | C27 | H25 | 119.4° | 119.5° |
| C16 | C17 | C23 | 116.1° | 120.2° |
| C17 | C16 | C15 | 121.0° | 119.2° |
| C17 | C23 | C22 | 121.7° | 119.9° |
| C17 | C23 | H24 | 119.2° | 120.0° |
| C25 | C9 | C8 | 118.6° | 119.8° |
| C25 | C9 | C10 | 118.9° | 119.1° |
| C3 | C2 | N6 | 118.4° | 120.0° |
| C2 | C3 | C5 | 111.2° | 109.5° |
| C2 | C3 | H16 | 110.2° | 109.5° |
| C2 | N6 | C7 | 125.7° | 120.0° |
| C2 | N6 | H17 | 117.2° | 120.0° |
| C16 | C15 | C10 | 120.7° | 119.5° |
| C16 | C15 | H10 | 119.6° | 120.2° |
| C23 | C22 | H14 | 119.8° | 119.9° |
| C22 | C23 | H24 | 119.1° | 120.1° |
| C3 | C5 | H4 | 109.5° | 109.5° |
| C3 | C5 | H5 | 109.5° | 109.4° |
| C3 | C5 | H6 | 109.5° | 109.6° |
| C5 | C3 | H16 | 109.7° | 109.5° |
| N6 | C7 | C8 | 115.8° | 119.8° |
| C7 | N6 | H17 | 117.1° | 120.0° |
| C7 | C8 | C9 | 121.7° | 119.5° |
| C7 | C8 | H7 | 119.1° | 120.2° |
| C8 | C9 | C10 | 122.5° | 121.1° |
| C9 | C8 | H7 | 119.2° | 120.3° |
| C9 | C10 | C15 | 116.7° | 118.1° |
| C9 | C10 | N11 | 120.0° | 120.9° |
| C15 | C10 | N11 | 123.1° | 121.0° |
| C10 | C15 | H10 | 119.6° | 120.2° |
| N11 | C12 | C13 | 86.8° | 88.0° |
| C12 | N11 | C10 | 122.9° | 111.1° |
| C12 | N11 | C14 | 88.6° | 87.9° |
| N11 | C12 | H18 | 114.8° | 113.5° |
| N11 | C12 | H19 | 114.8° | 113.4° |
| C12 | C13 | C14 | 83.1° | 83.8° |
| C12 | C13 | H8 | 115.6° | 114.2° |
| C12 | C13 | H9 | 115.6° | 114.2° |
| C13 | C12 | H18 | 114.8° | 113.6° |
| C13 | C12 | H19 | 114.8° | 113.3° |
| C10 | N11 | C14 | 120.3° | 111.0° |
| N11 | C14 | C13 | 86.8° | 87.8° |
| N11 | C14 | H20 | 114.8° | 113.4° |
| N11 | C14 | H21 | 114.8° | 113.5° |
| C14 | C13 | H8 | 115.6° | 114.2° |
| C14 | C13 | H9 | 115.6° | 114.2° |
| C13 | C14 | H20 | 114.8° | 113.4° |
| C13 | C14 | H21 | 114.8° | 113.7° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H4 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 113.3° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.4° | 109.4° |
| H12 | C21 | H13 | 109.4° | 109.5° |
| H18 | C12 | H19 | 109.5° | 112.8° |
| H20 | C14 | H21 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | O1 | 46.4° | 120.0° |
| C4 | C3 | C2 | C5 | 119.0° | 120.0° |
| C4 | C3 | C2 | H16 | 119.2° | 120.0° |
| C4 | C3 | C2 | N6 | 134.0° | 60.0° |
| C4 | C3 | C5 | H16 | 120.0° | 119.9° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.1° |
| C4 | C3 | C5 | H4 | 180.0° | 60.1° |
| C4 | C3 | C5 | H5 | 60.0° | 180.0° |
| C4 | C3 | C5 | H6 | 60.0° | 60.0° |
| O1 | C2 | C3 | N6 | 179.6° | 179.9° |
| O1 | C2 | C3 | C5 | 72.6° | 0.1° |
| O1 | C2 | N6 | C7 | 2.7° | 5.3° |
| O1 | C2 | C3 | H16 | 165.5° | 120.0° |
| O1 | C2 | N6 | H17 | 177.4° | 174.7° |
| C18 | C19 | C20 | H23 | 180.0° | 179.9° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C20 | C22 | 0.3° | 0.1° |
| C19 | C18 | C17 | C16 | 178.2° | 180.0° |
| C19 | C18 | C17 | C23 | 1.1° | 0.2° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C19 | C20 | C21 | C22 | 179.6° | 179.9° |
| C19 | C20 | C22 | C23 | 0.3° | 0.1° |
| C19 | C20 | C21 | H11 | 90.2° | 90.2° |
| C19 | C20 | C21 | H12 | 149.8° | 29.9° |
| C19 | C20 | C21 | H13 | 29.8° | 149.9° |
| C19 | C20 | C22 | H14 | 179.7° | 179.8° |
| C20 | C19 | C18 | H22 | 179.2° | 179.9° |
| C18 | C17 | C16 | N24 | 145.0° | 179.5° |
| C18 | C17 | C16 | C23 | 177.2° | 179.8° |
| C18 | C17 | C16 | C15 | 38.2° | 0.2° |
| C18 | C17 | C23 | C22 | 1.1° | 0.2° |
| C17 | C18 | C19 | H23 | 179.2° | 180.0° |
| C18 | C17 | C23 | H24 | 178.9° | 179.7° |
| C21 | C20 | C22 | C23 | 179.9° | 180.0° |
| C20 | C21 | H11 | H12 | 120.0° | 120.1° |
| C20 | C21 | H11 | H13 | 120.0° | 119.9° |
| C20 | C21 | H12 | H13 | 120.0° | 119.9° |
| C21 | C20 | C22 | H14 | 0.1° | 0.1° |
| C21 | C20 | C19 | H23 | 0.1° | 0.1° |
| C27 | C26 | C25 | H15 | 180.0° | 179.5° |
| C27 | C26 | C25 | N24 | 179.7° | 180.0° |
| C26 | C27 | C7 | H25 | 180.0° | 179.4° |
| C27 | C26 | C25 | C9 | 0.8° | 0.2° |
| C26 | C27 | C7 | N6 | 178.1° | 179.8° |
| C26 | C27 | C7 | C8 | 2.0° | 0.5° |
| C26 | C25 | N24 | C9 | 179.5° | 179.7° |
| C26 | C25 | N24 | C16 | 179.7° | 179.8° |
| C25 | C26 | C27 | C7 | 0.6° | 0.5° |
| C26 | C25 | C9 | C8 | 0.8° | 0.0° |
| C26 | C25 | C9 | C10 | 179.5° | 180.0° |
| C25 | C26 | C27 | H25 | 179.4° | 179.9° |
| C20 | C22 | C23 | C17 | 0.7° | 0.1° |
| C20 | C22 | C23 | H14 | 180.0° | 180.0° |
| C22 | C20 | C21 | H11 | 90.2° | 89.9° |
| C22 | C20 | C21 | H12 | 29.8° | 150.0° |
| C22 | C20 | C21 | H13 | 149.8° | 30.0° |
| C22 | C20 | C19 | H23 | 179.7° | 179.8° |
| C20 | C22 | C23 | H24 | 179.3° | 179.9° |
| C25 | N24 | C16 | C17 | 177.7° | 179.8° |
| C25 | N24 | C16 | C15 | 1.0° | 0.5° |
| N24 | C25 | C9 | C8 | 179.7° | 179.7° |
| N24 | C25 | C9 | C10 | 0.1° | 0.3° |
| N24 | C25 | C26 | H15 | 0.3° | 0.5° |
| N24 | C16 | C17 | C15 | 176.8° | 179.7° |
| N24 | C16 | C17 | C23 | 37.8° | 0.3° |
| C16 | N24 | C25 | C9 | 0.2° | 0.5° |
| N24 | C16 | C15 | C10 | 2.4° | 0.3° |
| N24 | C16 | C15 | H10 | 177.7° | 179.8° |
| C27 | C7 | N6 | C2 | 15.2° | 33.8° |
| C27 | C7 | N6 | C8 | 176.2° | 179.7° |
| C27 | C7 | C8 | C9 | 1.9° | 0.3° |
| C27 | C7 | C8 | H7 | 178.1° | 179.6° |
| C7 | C27 | C26 | H15 | 179.4° | 180.0° |
| C27 | C7 | N6 | H17 | 164.8° | 146.2° |
| C16 | C17 | C23 | C22 | 178.5° | 180.0° |
| C17 | C16 | C15 | C10 | 179.0° | 180.0° |
| C17 | C16 | C15 | H10 | 1.0° | 0.1° |
| C16 | C17 | C18 | H22 | 1.8° | 0.0° |
| C16 | C17 | C23 | H24 | 1.5° | 0.1° |
| C23 | C17 | C16 | C15 | 138.9° | 180.0° |
| C17 | C23 | C22 | H24 | 180.0° | 180.0° |
| C17 | C23 | C22 | H14 | 179.3° | 180.0° |
| C23 | C17 | C18 | H22 | 178.9° | 179.8° |
| C25 | C9 | C8 | C7 | 0.6° | 0.0° |
| C25 | C9 | C8 | C10 | 179.7° | 180.0° |
| C25 | C9 | C10 | C15 | 1.4° | 0.1° |
| C25 | C9 | C10 | N11 | 176.3° | 180.0° |
| C25 | C9 | C8 | H7 | 179.4° | 179.9° |
| C9 | C25 | C26 | H15 | 179.2° | 179.7° |
| C2 | C3 | C5 | H16 | 122.1° | 120.1° |
| C3 | C2 | N6 | C7 | 177.7° | 174.8° |
| C2 | C3 | C4 | H1 | 180.0° | 60.0° |
| C2 | C3 | C4 | H2 | 60.0° | 59.9° |
| C2 | C3 | C4 | H3 | 60.0° | 180.0° |
| C2 | C3 | C5 | H4 | 62.2° | 59.9° |
| C2 | C3 | C5 | H5 | 177.8° | 60.0° |
| C2 | C3 | C5 | H6 | 57.8° | 180.0° |
| C3 | C2 | N6 | H17 | 2.2° | 5.2° |
| N6 | C2 | C3 | C5 | 107.0° | 180.0° |
| C2 | N6 | C7 | H17 | 180.0° | 180.0° |
| C2 | N6 | C7 | C8 | 161.0° | 146.5° |
| N6 | C2 | C3 | H16 | 14.8° | 59.9° |
| C16 | C15 | C10 | C9 | 2.5° | 0.1° |
| C16 | C15 | C10 | H10 | 180.0° | 179.9° |
| C16 | C15 | C10 | N11 | 177.3° | 180.0° |
| C5 | C3 | C4 | H1 | 59.6° | 180.0° |
| C5 | C3 | C4 | H2 | 179.6° | 60.1° |
| C5 | C3 | C4 | H3 | 60.4° | 60.0° |
| C3 | C5 | H4 | H5 | 120.0° | 119.9° |
| C3 | C5 | H4 | H6 | 120.0° | 120.1° |
| C3 | C5 | H5 | H6 | 120.0° | 120.1° |
| N6 | C7 | C8 | C9 | 178.5° | 180.0° |
| N6 | C7 | C8 | H7 | 1.5° | 0.0° |
| N6 | C7 | C27 | H25 | 1.9° | 0.4° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C8 | C7 | N6 | H17 | 19.0° | 33.5° |
| C8 | C7 | C27 | H25 | 178.0° | 180.0° |
| C8 | C9 | C10 | C15 | 178.3° | 180.0° |
| C8 | C9 | C10 | N11 | 3.4° | 0.0° |
| C9 | C10 | C15 | N11 | 174.8° | 179.9° |
| C9 | C10 | N11 | C12 | 59.8° | 143.9° |
| C9 | C10 | N11 | C14 | 169.9° | 119.9° |
| C10 | C9 | C8 | H7 | 0.9° | 0.1° |
| C9 | C10 | C15 | H10 | 177.5° | 180.0° |
| C15 | C10 | N11 | C12 | 125.6° | 36.2° |
| C15 | C10 | N11 | C14 | 15.6° | 60.0° |
| N11 | C12 | C13 | H18 | 115.9° | 114.8° |
| N11 | C12 | C13 | H19 | 115.9° | 114.7° |
| C12 | N11 | C10 | C14 | 110.1° | 96.1° |
| N11 | C12 | C13 | C14 | 27.8° | 25.9° |
| N11 | C12 | C13 | H8 | 143.0° | 139.7° |
| N11 | C12 | C13 | H9 | 87.3° | 87.8° |
| N11 | C12 | H18 | H19 | 130.8° | 130.8° |
| C12 | N11 | C14 | H20 | 145.1° | 87.8° |
| C12 | N11 | C14 | H21 | 86.7° | 141.7° |
| C13 | C12 | N11 | C10 | 155.0° | 138.6° |
| C12 | C13 | C14 | H8 | 115.1° | 113.8° |
| C12 | C13 | C14 | H9 | 115.1° | 113.7° |
| C12 | C13 | H8 | H9 | 132.7° | 132.9° |
| C13 | C12 | H18 | H19 | 130.8° | 130.7° |
| C12 | C13 | C14 | H20 | 143.7° | 88.8° |
| C12 | C13 | C14 | H21 | 88.1° | 140.6° |
| C10 | N11 | C14 | C13 | 157.1° | 138.7° |
| N11 | C10 | C15 | H10 | 2.8° | 0.1° |
| C10 | N11 | C12 | H18 | 39.1° | 106.5° |
| C10 | N11 | C12 | H19 | 89.1° | 24.0° |
| C10 | N11 | C14 | H20 | 86.9° | 24.1° |
| C10 | N11 | C14 | H21 | 41.2° | 106.4° |
| N11 | C14 | C13 | H20 | 115.9° | 114.6° |
| N11 | C14 | C13 | H21 | 115.9° | 114.7° |
| N11 | C14 | C13 | H8 | 142.9° | 139.6° |
| N11 | C14 | C13 | H9 | 87.3° | 87.9° |
| C14 | N11 | C12 | H18 | 86.7° | 141.8° |
| C14 | N11 | C12 | H19 | 145.1° | 87.8° |
| N11 | C14 | H20 | H21 | 130.8° | 130.8° |
| C14 | C13 | H8 | H9 | 132.7° | 132.9° |
| C14 | C13 | C12 | H18 | 88.1° | 140.7° |
| C14 | C13 | C12 | H19 | 143.7° | 88.8° |
| C13 | C14 | H20 | H21 | 130.8° | 131.1° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H1 | C4 | C3 | H16 | 60.5° | 60.1° |
| H2 | C4 | C3 | H16 | 59.5° | 180.0° |
| H3 | C4 | C3 | H16 | 179.5° | 59.9° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H4 | C5 | C3 | H16 | 59.9° | 180.0° |
| H5 | C5 | C3 | H16 | 60.0° | 60.1° |
| H6 | C5 | C3 | H16 | 180.0° | 59.9° |
| H8 | C13 | C12 | H18 | 27.0° | 105.5° |
| H8 | C13 | C12 | H19 | 101.1° | 24.9° |
| H8 | C13 | C14 | H20 | 101.2° | 25.0° |
| H8 | C13 | C14 | H21 | 27.0° | 105.7° |
| H9 | C13 | C12 | H18 | 156.8° | 27.0° |
| H9 | C13 | C12 | H19 | 28.6° | 157.5° |
| H9 | C13 | C14 | H20 | 28.6° | 157.5° |
| H9 | C13 | C14 | H21 | 156.8° | 26.8° |
| H11 | C21 | H12 | H13 | 119.9° | 120.0° |
| H14 | C22 | C23 | H24 | 0.7° | 0.1° |
| H15 | C26 | C27 | H25 | 0.6° | 0.6° |
| H22 | C18 | C19 | H23 | 0.8° | 0.0° |
